***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ 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 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: geom.xyz *************************************** ================================================================================ ----- 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 F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !B3LYP def2-svp OptTS | 3> %pal | 4> nprocs 1 | 5> end | 6> | 7> *xyzfile -1 1 geom.xyz | 8> | 9> | 10> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... Bofill Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model 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 new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Following TS mode number ... 0 Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 4 The number of degrees of freedom .... 15 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(Cl 1,C 0) 1.7780 0.337012 2. B(O 2,C 0) 1.3938 0.551879 3. B(H 3,C 0) 1.1094 0.335294 4. B(H 4,C 0) 1.1094 0.335327 5. B(H 5,C 0) 1.1093 0.335404 6. B(H 6,O 2) 1.0072 0.437211 7. A(Cl 1,C 0,H 3) 89.9914 0.328261 8. A(Cl 1,C 0,H 4) 89.9922 0.328267 9. A(O 2,C 0,H 4) 90.0024 0.339853 10. A(O 2,C 0,H 3) 90.0013 0.339847 11. A(Cl 1,C 0,H 5) 90.0084 0.328279 12. A(O 2,C 0,H 5) 90.0044 0.339866 13. A(H 3,C 0,H 5) 119.9772 0.284437 14. A(H 4,C 0,H 5) 119.9795 0.284441 15. A(H 3,C 0,H 4) 120.0433 0.284427 16. A(C 0,O 2,H 6) 124.6561 0.352273 17. D(H 6,O 2,C 0,H 4) 174.2786 0.026377 18. D(H 6,O 2,C 0,H 5) 54.2991 0.026377 19. D(H 6,O 2,C 0,H 3) -65.6781 0.026377 ----------------------------------------------------------------- Number of atoms .... 7 Number of degrees of freedom .... 19 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.845760 1.123110 -0.066340 Cl -4.622230 1.197540 -0.060680 O -1.453200 1.064940 -0.070520 H -2.799440 2.231460 -0.050620 H -2.866700 0.554510 0.886040 H -2.871310 0.583090 -1.035030 H -0.868530 1.392710 -0.822280 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.377707 2.122370 -0.125364 1 Cl 17.0000 0 35.453 -8.734749 2.263023 -0.114669 2 O 8.0000 0 15.999 -2.746150 2.012445 -0.133263 3 H 1.0000 0 1.008 -5.290175 4.216848 -0.095658 4 H 1.0000 0 1.008 -5.417278 1.047872 1.674373 5 H 1.0000 0 1.008 -5.425990 1.101880 -1.955923 6 H 1.0000 0 1.008 -1.641284 2.631840 -1.553884 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.778037547804 0.00000000 0.00000000 O 1 2 0 1.393780676757 179.98722745 0.00000000 H 1 2 3 1.109428854546 89.99136252 305.06974194 H 1 2 4 1.109401689200 89.99219073 120.04329429 H 1 2 5 1.109339767159 90.00835612 119.97951382 H 3 1 6 1.007181850214 124.65606557 54.29906343 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.360004021178 0.00000000 0.00000000 O 1 2 0 2.633863769821 179.98722745 0.00000000 H 1 2 3 2.096516700163 89.99136252 305.06974194 H 1 2 4 2.096465365098 89.99219073 120.04329429 H 1 2 5 2.096348349398 90.00835612 119.97951382 H 3 1 6 1.903297863960 124.65606557 54.29906343 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type Cl : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1Cl basis set group => 2 Atom 2O basis set group => 3 Atom 3H basis set group => 4 Atom 4H basis set group => 4 Atom 5H basis set group => 4 Atom 6H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1Cl basis set group => 2 Atom 2O basis set group => 3 Atom 3H basis set group => 4 Atom 4H basis set group => 4 Atom 5H basis set group => 4 Atom 6H basis set group => 4 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 518 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1652 la=0 lb=0: 167 shell pairs la=1 lb=0: 194 shell pairs la=1 lb=1: 65 shell pairs la=2 lb=0: 53 shell pairs la=2 lb=1: 33 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 109.398688890787 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 193 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... cmmd Hartree-Fock type HFTyp .... RHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 36 Basis Dimension Dim .... 66 Nuclear Repulsion ENuc .... 109.3986888908 Eh Convergence Acceleration: 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 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 Fernandez-Rico CNVRico .... off 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 Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.215e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.003 sec Time for model grid setup = 0.059 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 34.997303722 EX = -42.098856577 EC = -1.312769417 EX+EC = -43.411625994 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ ------------------- 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32538 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4648 Time for grid setup = 0.291 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4096 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 585 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8812 Total number of batches ... 143 Average number of points per batch ... 61 Average number of grid points per atom ... 1259 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20043 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2863 UseSFitting ... on Time for X-Grid setup = 0.282 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.1884472386 0.000000000000 0.10720289 0.00718253 0.3534724 0.7000 1 -575.2892467709 -0.100799532339 0.09941612 0.00574624 0.1428621 0.7000 ***Turning on DIIS*** 2 -575.3255445159 -0.036297744985 0.23435991 0.01117981 0.0355128 0.0000 3 -575.3844971661 -0.058952650218 0.03791595 0.00282490 0.0824588 0.0000 4 -575.3973799397 -0.012882773520 0.02845435 0.00138494 0.0149775 0.0000 5 -575.3983574024 -0.000977462719 0.00868300 0.00045424 0.0071171 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -575.39843943 -0.0000820268 0.000500 0.000500 0.003591 0.000192 *** Restarting incremental Fock matrix formation *** 7 -575.39844638 -0.0000069463 0.000350 0.001661 0.004756 0.000228 8 -575.39844773 -0.0000013519 0.000286 0.000230 0.000964 0.000041 9 -575.39844853 -0.0000008060 0.000048 0.000091 0.000237 0.000013 10 -575.39844854 -0.0000000084 0.000042 0.000040 0.000086 0.000005 11 -575.39844856 -0.0000000180 0.000006 0.000017 0.000058 0.000003 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -8.549811283 Eh New exchange energy = -8.549831066 Eh Exchange energy change after final integration = -0.000019784 Eh Total energy after final integration = -575.398468344 Eh Final COS-X integration done in = 1.001 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -575.39846834 Eh -15657.38833 eV Components: Nuclear Repulsion : 109.39868889 Eh 2976.88967 eV Electronic Energy : -684.79715723 Eh -18634.27800 eV One Electron Energy: -1019.68546531 Eh -27747.05214 eV Two Electron Energy: 334.88830807 Eh 9112.77415 eV Max COSX asymmetry : 0.00000114 Eh 0.00003 eV Virial components: Potential Energy : -1150.23439014 Eh -31299.46899 eV Kinetic Energy : 574.83592179 Eh 15642.08066 eV Virial Ratio : 2.00097862 DFT components: N(Alpha) : 18.000009499870 electrons N(Beta) : 18.000009499870 electrons N(Total) : 36.000018999739 electrons E(X) : -33.946266835578 Eh E(C) : -1.578386228248 Eh E(XC) : -35.524653063827 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4793e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.7392e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5513e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1080e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -101.170266 -2752.9829 1 2.0000 -18.835825 -512.5489 2 2.0000 -9.998876 -272.0833 3 2.0000 -9.131274 -248.4746 4 2.0000 -6.896851 -187.6728 5 2.0000 -6.891428 -187.5253 6 2.0000 -6.891349 -187.5231 7 2.0000 -0.742488 -20.2041 8 2.0000 -0.572138 -15.5687 9 2.0000 -0.399086 -10.8597 10 2.0000 -0.259815 -7.0699 11 2.0000 -0.238468 -6.4891 12 2.0000 -0.217422 -5.9164 13 2.0000 -0.081061 -2.2058 14 2.0000 -0.048682 -1.3247 15 2.0000 -0.004348 -0.1183 16 2.0000 0.028308 0.7703 17 2.0000 0.044786 1.2187 18 0.0000 0.255527 6.9532 19 0.0000 0.283619 7.7177 20 0.0000 0.321069 8.7367 21 0.0000 0.329145 8.9565 22 0.0000 0.552398 15.0315 23 0.0000 0.674486 18.3537 24 0.0000 0.681109 18.5339 25 0.0000 0.704736 19.1768 26 0.0000 0.793218 21.5846 27 0.0000 0.823937 22.4205 28 0.0000 0.839487 22.8436 29 0.0000 0.867980 23.6189 30 0.0000 0.872499 23.7419 31 0.0000 1.003142 27.2969 32 0.0000 1.006266 27.3819 33 0.0000 1.047591 28.5064 34 0.0000 1.085726 29.5441 35 0.0000 1.085875 29.5482 36 0.0000 1.121933 30.5293 37 0.0000 1.124929 30.6109 38 0.0000 1.126345 30.6494 39 0.0000 1.231941 33.5228 40 0.0000 1.278652 34.7939 41 0.0000 1.346263 36.6337 42 0.0000 1.553467 42.2720 43 0.0000 1.558455 42.4077 44 0.0000 1.689091 45.9625 45 0.0000 1.714537 46.6549 46 0.0000 1.791027 48.7363 47 0.0000 1.820846 49.5477 48 0.0000 1.911009 52.0012 49 0.0000 1.926690 52.4279 50 0.0000 1.974997 53.7424 51 0.0000 2.277216 61.9662 52 0.0000 2.348540 63.9070 53 0.0000 2.369581 64.4796 54 0.0000 2.394720 65.1636 55 0.0000 2.414244 65.6949 56 0.0000 2.422780 65.9272 57 0.0000 2.456025 66.8318 58 0.0000 3.007118 81.8278 59 0.0000 3.071150 83.5702 60 0.0000 3.080421 83.8225 61 0.0000 3.088822 84.0511 62 0.0000 3.205093 87.2150 63 0.0000 3.300479 89.8106 64 0.0000 3.799616 103.3928 65 0.0000 3.954025 107.5945 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.364688 1 Cl: -0.549473 2 O : -0.419223 3 H : -0.146866 4 H : -0.108465 5 H : -0.152606 6 H : 0.011944 Sum of atomic charges: -1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.848813 s : 2.848813 pz : 1.001977 p : 2.684532 px : 0.690342 py : 0.992213 dz2 : 0.020988 d : 0.101967 dxz : 0.011798 dyz : 0.006776 dx2y2 : 0.048995 dxy : 0.013409 1 Cls : 5.971027 s : 5.971027 pz : 3.988695 p : 11.542017 px : 3.563797 py : 3.989524 dz2 : 0.004205 d : 0.036429 dxz : 0.009546 dyz : 0.000319 dx2y2 : 0.011987 dxy : 0.010372 2 O s : 3.690487 s : 3.690487 pz : 1.566111 p : 4.717646 px : 1.273277 py : 1.878259 dz2 : 0.001722 d : 0.011089 dxz : 0.003638 dyz : 0.001283 dx2y2 : 0.002083 dxy : 0.002364 3 H s : 1.124708 s : 1.124708 pz : 0.003511 p : 0.022158 px : 0.006814 py : 0.011833 4 H s : 1.087077 s : 1.087077 pz : 0.010182 p : 0.021388 px : 0.005129 py : 0.006076 5 H s : 1.130282 s : 1.130282 pz : 0.009789 p : 0.022324 px : 0.006814 py : 0.005721 6 H s : 0.929056 s : 0.929056 pz : 0.022383 p : 0.058999 px : 0.018116 py : 0.018500 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.131872 1 Cl: -0.319193 2 O : -0.308772 3 H : -0.079435 4 H : -0.054624 5 H : -0.082044 6 H : -0.024061 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.817914 s : 2.817914 pz : 1.068416 p : 3.052987 px : 0.916895 py : 1.067676 dz2 : 0.057483 d : 0.260971 dxz : 0.021719 dyz : 0.016387 dx2y2 : 0.139329 dxy : 0.026054 1 Cls : 5.796975 s : 5.796975 pz : 3.960375 p : 11.476963 px : 3.555151 py : 3.961437 dz2 : 0.006149 d : 0.045255 dxz : 0.010044 dyz : 0.000376 dx2y2 : 0.017668 dxy : 0.011018 2 O s : 3.484153 s : 3.484153 pz : 1.602048 p : 4.798450 px : 1.348802 py : 1.847599 dz2 : 0.003639 d : 0.026169 dxz : 0.009413 dyz : 0.002129 dx2y2 : 0.006122 dxy : 0.004865 3 H s : 1.007943 s : 1.007943 pz : 0.009120 p : 0.071492 px : 0.020079 py : 0.042293 4 H s : 0.987339 s : 0.987339 pz : 0.033495 p : 0.067285 px : 0.015752 py : 0.018039 5 H s : 1.010571 s : 1.010571 pz : 0.034414 p : 0.071472 px : 0.019890 py : 0.017168 6 H s : 0.854770 s : 0.854770 pz : 0.066182 p : 0.169291 px : 0.051380 py : 0.051729 ***************************** * 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 5.6353 6.0000 0.3647 3.8436 3.8436 -0.0000 1 Cl 17.5495 17.0000 -0.5495 0.6328 0.6328 -0.0000 2 O 8.4192 8.0000 -0.4192 1.7241 1.7241 -0.0000 3 H 1.1469 1.0000 -0.1469 1.0334 1.0334 -0.0000 4 H 1.1085 1.0000 -0.1085 1.0499 1.0499 0.0000 5 H 1.1526 1.0000 -0.1526 1.0305 1.0305 -0.0000 6 H 0.9881 1.0000 0.0119 1.1072 1.1072 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-Cl) : 0.4493 B( 0-C , 2-O ) : 0.7614 B( 0-C , 3-H ) : 0.8827 B( 0-C , 4-H ) : 0.8767 B( 0-C , 5-H ) : 0.8801 B( 2-O , 6-H ) : 0.9544 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 9 sec Total time .... 9.541 sec Sum of individual times .... 9.413 sec ( 98.6%) Fock matrix formation .... 8.673 sec ( 90.9%) Split-RI-J .... 0.695 sec ( 8.0% of F) Chain of spheres X .... 5.341 sec ( 61.6% of F) XC integration .... 2.640 sec ( 30.4% of F) Basis function eval. .... 1.009 sec ( 38.2% of XC) Density eval. .... 0.479 sec ( 18.1% of XC) XC-Functional eval. .... 0.528 sec ( 20.0% of XC) XC-Potential eval. .... 0.488 sec ( 18.5% of XC) Diagonalization .... 0.008 sec ( 0.1%) Density matrix formation .... 0.001 sec ( 0.0%) Population analysis .... 0.003 sec ( 0.0%) Initial guess .... 0.089 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.0%) SOSCF solution .... 0.005 sec ( 0.0%) Grid generation .... 0.631 sec ( 6.6%) Maximum memory used throughout the entire SCF-calculation: 48.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.398468343619 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.050498488 -0.011403595 0.024914667 2 Cl : 0.195869930 -0.006486720 -0.003567184 3 O : -0.209042499 0.020484524 -0.019151336 4 H : 0.015341432 -0.017031148 -0.001809396 5 H : -0.000450684 0.002961265 -0.006001360 6 H : 0.016767137 0.009048487 0.014703844 7 H : 0.031965029 0.002341709 -0.009072413 Difference to translation invariance: : -0.0000481423 -0.0000854772 0.0000168219 Difference to rotation invariance: : -0.0000234743 0.0000833194 0.0006292922 Norm of the cartesian gradient ... 0.2974362449 RMS gradient ... 0.0649059098 MAX gradient ... 0.2090424987 ------- TIMINGS ------- Total SCF gradient time ... 2.451 sec One electron gradient .... 0.025 sec ( 1.0%) RI-J Coulomb gradient .... 0.217 sec ( 8.9%) COSX gradient .... 1.158 sec ( 47.3%) XC gradient .... 0.849 sec ( 34.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.398468344 Eh Current gradient norm .... 0.297436245 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 Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.026376716 0.219917165 0.219923590 0.328263956 0.328274446 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.02637672 and components: 1. 0.00000000 2. -0.00000000 3. 0.00000000 4. 0.00000000 5. -0.00000000 6. 0.00000000 7. -0.00000000 8. 0.00000000 9. 0.00000000 10. -0.00000000 11. 0.00000000 12. -0.00000000 13. 0.00000000 14. 0.00000000 15. -0.00000000 16. -0.00000000 17. -0.57735027 18. -0.57735027 19. -0.57735027 Lambda that maximizes along the TS mode: 0.02638392 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.12525671 step = 0.12525671 In cycle 2: lambdaN = -0.13726437 step = 0.01200766 In cycle 3: lambdaN = -0.13732455 step = 0.00006018 In cycle 4: lambdaN = -0.13732456 step = 0.00000000 Lambda that minimizes along all other modes: -0.13732456 Calculated stepsize too large ( 0.6693 > 0.3000). Scaled with 0.4482. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0573505534 RMS(Int)= 0.0680922285 Iter 1: RMS(Cart)= 0.0024590739 RMS(Int)= 0.0025630377 Iter 2: RMS(Cart)= 0.0002160743 RMS(Int)= 0.0003080273 Iter 3: RMS(Cart)= 0.0000276167 RMS(Int)= 0.0000370977 Iter 4: RMS(Cart)= 0.0000029607 RMS(Int)= 0.0000038262 Iter 5: RMS(Cart)= 0.0000003858 RMS(Int)= 0.0000005501 Iter 6: RMS(Cart)= 0.0000000406 RMS(Int)= 0.0000000476 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0628938552 0.0001000000 NO MAX gradient 0.1959863562 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1344622014 0.0040000000 NO ........................................................ Max(Bonds) 0.0712 Max(Angles) 2.07 Max(Dihed) 7.70 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.7780 -0.195986 0.0712 1.8492 2. B(O 2,C 0) 1.3938 -0.177777 0.0612 1.4550 3. B(H 3,C 0) 1.1094 -0.016387 0.0082 1.1177 4. B(H 4,C 0) 1.1094 -0.006670 0.0033 1.1127 5. B(H 5,C 0) 1.1093 -0.017635 0.0088 1.1182 6. B(H 6,O 2) 1.0072 0.026098 -0.0108 0.9964 7. A(Cl 1,C 0,H 3) 89.99 0.007320 -0.40 89.60 8. A(Cl 1,C 0,H 4) 89.99 0.018784 -1.03 88.96 9. A(O 2,C 0,H 4) 90.00 0.019942 -1.07 88.94 10. A(O 2,C 0,H 3) 90.00 -0.026343 1.43 91.43 11. A(Cl 1,C 0,H 5) 90.01 0.007260 -0.39 89.62 12. A(O 2,C 0,H 5) 90.00 -0.026976 1.46 91.46 13. A(H 3,C 0,H 5) 119.98 -0.001496 0.11 120.08 14. A(H 4,C 0,H 5) 119.98 0.000413 -0.03 119.95 15. A(H 3,C 0,H 4) 120.04 0.001089 -0.08 119.97 16. A(C 0,O 2,H 6) 124.66 0.039412 -2.07 122.59 17. D(H 6,O 2,C 0,H 4) 174.28 -0.000477 -7.70 166.57 0.58 18. D(H 6,O 2,C 0,H 5) 54.30 -0.000890 -7.70 46.59 0.58 19. D(H 6,O 2,C 0,H 3) -65.68 0.000611 -7.70 -73.38 0.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.844225 1.139112 -0.071958 Cl -4.692978 1.169200 -0.045161 O -1.390367 1.088217 -0.047168 H -2.833492 2.256262 -0.040203 H -2.860119 0.556041 0.875663 H -2.874644 0.607436 -1.055186 H -0.831345 1.331092 -0.835417 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.374807 2.152610 -0.135980 1 Cl 17.0000 0 35.453 -8.868444 2.209468 -0.085342 2 O 8.0000 0 15.999 -2.627412 2.056431 -0.089135 3 H 1.0000 0 1.008 -5.354523 4.263717 -0.075972 4 H 1.0000 0 1.008 -5.404841 1.050766 1.654764 5 H 1.0000 0 1.008 -5.432290 1.147888 -1.994013 6 H 1.0000 0 1.008 -1.571015 2.515400 -1.578709 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.849191880683 0.00000000 0.00000000 O 1 2 0 1.454960480610 177.89909407 0.00000000 H 1 2 3 1.117652370932 89.59469462 240.92361109 H 1 2 4 1.112748744129 88.96321809 119.99464858 H 1 2 5 1.118187665762 89.61503965 119.96684049 H 3 1 5 0.996408063424 122.58883642 166.58653357 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.494466223561 0.00000000 0.00000000 O 1 2 0 2.749476844030 177.89909407 0.00000000 H 1 2 3 2.112056893989 89.59469462 240.92361109 H 1 2 4 2.102790382268 88.96321809 119.99464858 H 1 2 5 2.113068454620 89.61503965 119.96684049 H 3 1 5 1.882938357501 122.58883642 166.58653357 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 514 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1630 la=0 lb=0: 167 shell pairs la=1 lb=0: 193 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 105.889938574969 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.274e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32557 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4651 Time for grid setup = 0.261 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4098 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 585 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8822 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1260 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20054 Total number of batches ... 316 Average number of points per batch ... 63 Average number of grid points per atom ... 2865 UseSFitting ... on Time for X-Grid setup = 0.261 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4379530810 0.000000000000 0.01033718 0.00066878 0.0261187 0.7000 1 -575.4393222843 -0.001369203291 0.00937258 0.00071339 0.0190109 0.7000 ***Turning on DIIS*** 2 -575.4404034807 -0.001081196395 0.02757482 0.00219591 0.0133433 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.44314949 -0.0027460055 0.001523 0.001523 0.008096 0.000473 *** Restarting incremental Fock matrix formation *** 4 -575.44321656 -0.0000670700 0.001105 0.005148 0.015797 0.000673 5 -575.44323323 -0.0000166752 0.000816 0.000748 0.002443 0.000168 6 -575.44324309 -0.0000098626 0.000186 0.000921 0.002623 0.000113 7 -575.44324369 -0.0000005963 0.000113 0.000198 0.000543 0.000024 8 -575.44324389 -0.0000002044 0.000042 0.000068 0.000275 0.000015 9 -575.44324391 -0.0000000146 0.000016 0.000024 0.000071 0.000004 10 -575.44324391 -0.0000000043 0.000014 0.000009 0.000037 0.000002 11 -575.44324392 -0.0000000025 0.000003 0.000005 0.000019 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -8.542094656 Eh New exchange energy = -8.542114983 Eh Exchange energy change after final integration = -0.000020326 Eh Total energy after final integration = -575.443264242 Eh Final COS-X integration done in = 0.891 sec Total Energy : -575.44326424 Eh -15658.60729 eV Last Energy change ... 4.6282e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 9 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.443264242094 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.062225089 -0.008661708 0.021052282 2 Cl : 0.160279795 -0.002327928 -0.002785829 3 O : -0.148327640 0.012682967 -0.014889033 4 H : 0.011686856 -0.000464831 -0.000226020 5 H : 0.001507941 -0.001944815 0.001052710 6 H : 0.012465550 0.000694699 0.001782360 7 H : 0.024570617 -0.000040200 -0.005917039 Difference to translation invariance: : -0.0000419690 -0.0000618160 0.0000694320 Difference to rotation invariance: : 0.0001072517 0.0001574453 0.0004773995 Norm of the cartesian gradient ... 0.2311242081 RMS gradient ... 0.0504354371 MAX gradient ... 0.1602797949 ------- TIMINGS ------- Total SCF gradient time ... 2.277 sec One electron gradient .... 0.031 sec ( 1.4%) RI-J Coulomb gradient .... 0.182 sec ( 8.0%) COSX gradient .... 1.093 sec ( 48.0%) XC gradient .... 0.790 sec ( 34.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.443264242 Eh Current gradient norm .... 0.231124208 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.010259389 0.219913014 0.219999106 0.300377701 0.328270159 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01025939 and components: 1. 0.08169540 2. 0.05324940 3. -0.08980719 4. -0.05338316 5. -0.08116744 6. -0.00832285 7. -0.02861633 8. 0.02153595 9. 0.05373592 10. -0.01276251 11. -0.02950551 12. -0.00453841 13. -0.01346081 14. 0.01030334 15. 0.00157681 16. -0.04553862 17. -0.56432753 18. -0.57393216 19. -0.56344144 Lambda that maximizes along the TS mode: 0.02554729 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.08979098 step = 0.08979098 In cycle 2: lambdaN = -0.09562678 step = 0.00583581 In cycle 3: lambdaN = -0.09564164 step = 0.00001486 In cycle 4: lambdaN = -0.09564164 step = 0.00000000 Lambda that minimizes along all other modes: -0.09564164 Calculated stepsize too large ( 0.6439 > 0.3000). Scaled with 0.4659. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0584215707 RMS(Int)= 0.0687238282 Iter 1: RMS(Cart)= 0.0028580468 RMS(Int)= 0.0024803665 Iter 2: RMS(Cart)= 0.0002648954 RMS(Int)= 0.0004174558 Iter 3: RMS(Cart)= 0.0000349905 RMS(Int)= 0.0000389121 Iter 4: RMS(Cart)= 0.0000041298 RMS(Int)= 0.0000063706 Iter 5: RMS(Cart)= 0.0000005496 RMS(Int)= 0.0000006438 Iter 6: RMS(Cart)= 0.0000000643 RMS(Int)= 0.0000000965 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0447958985 0.0000050000 NO RMS gradient 0.0478346462 0.0001000000 NO MAX gradient 0.1603267866 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1397808148 0.0040000000 NO ........................................................ Max(Bonds) 0.0721 Max(Angles) 2.07 Max(Dihed) 8.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.8492 -0.160327 0.0721 1.9213 2. B(O 2,C 0) 1.4550 -0.124454 0.0351 1.4900 3. B(H 3,C 0) 1.1177 -0.000350 0.0252 1.1429 4. B(H 4,C 0) 1.1127 0.001882 0.0137 1.1265 5. B(H 5,C 0) 1.1182 -0.002234 0.0240 1.1422 6. B(H 6,O 2) 0.9964 0.018478 -0.0067 0.9897 7. A(Cl 1,C 0,H 3) 89.59 0.008374 0.32 89.91 8. A(Cl 1,C 0,H 4) 88.96 0.010296 -1.33 87.63 9. A(O 2,C 0,H 4) 88.94 0.007003 -2.07 86.87 10. A(O 2,C 0,H 3) 91.43 -0.016325 1.45 92.88 11. A(Cl 1,C 0,H 5) 89.62 0.008437 0.34 89.95 12. A(O 2,C 0,H 5) 91.46 -0.017758 1.30 92.76 13. A(H 3,C 0,H 5) 120.03 0.000392 0.44 120.47 14. A(H 4,C 0,H 5) 119.95 -0.000304 -0.28 119.67 15. A(H 3,C 0,H 4) 119.98 0.000910 -0.11 119.87 16. A(C 0,O 2,H 6) 122.59 0.032405 -0.67 121.92 17. D(H 6,O 2,C 0,H 4) 166.59 -0.001039 8.01 174.60 0.56 18. D(H 6,O 2,C 0,H 5) 46.65 -0.000986 8.01 54.66 0.57 19. D(H 6,O 2,C 0,H 3) -73.45 0.000113 8.01 -65.44 0.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.842868 1.139811 -0.094380 Cl -4.761463 1.167357 0.003071 O -1.356631 1.044023 -0.047893 H -2.827196 2.282379 -0.072100 H -2.848790 0.559445 0.871081 H -2.902438 0.583664 -1.090211 H -0.787783 1.370680 -0.788999 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.372243 2.153931 -0.178352 1 Cl 17.0000 0 35.453 -8.997861 2.205985 0.005804 2 O 8.0000 0 15.999 -2.563660 1.972918 -0.090505 3 H 1.0000 0 1.008 -5.342627 4.313072 -0.136249 4 H 1.0000 0 1.008 -5.383433 1.057198 1.646105 5 H 1.0000 0 1.008 -5.484814 1.102966 -2.060201 6 H 1.0000 0 1.008 -1.488694 2.590210 -1.490991 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.921265391603 0.00000000 0.00000000 O 1 2 0 1.490046823864 174.50015707 0.00000000 H 1 2 3 1.142892988432 89.90669060 239.69670605 H 1 2 4 1.126487996375 87.63103089 119.92803911 H 1 2 5 1.142159361607 89.94970580 119.77368209 H 3 1 5 0.989711700134 121.91852247 174.55515952 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.630665420710 0.00000000 0.00000000 O 1 2 0 2.815780423823 174.50015707 0.00000000 H 1 2 3 2.159754748516 89.90669060 239.69670605 H 1 2 4 2.128753806298 87.63103089 119.92803911 H 1 2 5 2.158368394731 89.94970580 119.77368209 H 3 1 5 1.870284064791 121.91852247 174.55515952 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 512 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1608 la=0 lb=0: 166 shell pairs la=1 lb=0: 192 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.945909890821 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.129e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32585 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4655 Time for grid setup = 0.251 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4102 Total number of batches ... 67 Average number of points per batch ... 61 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8827 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1261 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20069 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2867 UseSFitting ... on Time for X-Grid setup = 0.229 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4665957868 0.000000000000 0.01157514 0.00056392 0.0239605 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.46763697 -0.0010411851 0.003056 0.003056 0.034582 0.001894 *** Restarting incremental Fock matrix formation *** 2 -575.47033876 -0.0027017881 0.002273 0.007896 0.020967 0.001069 3 -575.47041952 -0.0000807578 0.002581 0.002455 0.007340 0.000362 4 -575.47051107 -0.0000915498 0.000354 0.001056 0.002827 0.000137 5 -575.47051397 -0.0000028976 0.000072 0.000082 0.000451 0.000017 6 -575.47051407 -0.0000001090 0.000050 0.000132 0.000278 0.000012 7 -575.47051410 -0.0000000222 0.000022 0.000024 0.000040 0.000003 8 -575.47051410 -0.0000000045 0.000014 0.000026 0.000066 0.000003 9 -575.47051410 -0.0000000013 0.000004 0.000012 0.000021 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.532555050 Eh New exchange energy = -8.532576112 Eh Exchange energy change after final integration = -0.000021062 Eh Total energy after final integration = -575.470535164 Eh Final COS-X integration done in = 0.831 sec Total Energy : -575.47053516 Eh -15659.34937 eV Last Energy change ... -4.1234e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.470535164281 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.064346717 -0.007525937 0.018765869 2 Cl : 0.128292321 -0.003389566 -0.004011232 3 O : -0.113209858 0.011986127 -0.011919193 4 H : 0.012024864 0.017297465 0.001552850 5 H : 0.005696832 -0.007556063 0.011082424 6 H : 0.011405244 -0.009870522 -0.014023493 7 H : 0.020079376 -0.001020812 -0.001451344 Difference to translation invariance: : -0.0000579367 -0.0000793066 -0.0000041199 Difference to rotation invariance: : -0.0000570012 -0.0001825409 0.0005879030 Norm of the cartesian gradient ... 0.1887513627 RMS gradient ... 0.0411889241 MAX gradient ... 0.1282923214 ------- TIMINGS ------- Total SCF gradient time ... 2.030 sec One electron gradient .... 0.024 sec ( 1.2%) RI-J Coulomb gradient .... 0.167 sec ( 8.2%) COSX gradient .... 0.967 sec ( 47.6%) XC gradient .... 0.699 sec ( 34.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.470535164 Eh Current gradient norm .... 0.188751363 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.015319730 0.219930534 0.219970031 0.247694174 0.328270655 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01531973 and components: 1. -0.07037549 2. -0.00206061 3. -0.03489558 4. -0.00601399 5. -0.01571126 6. -0.00897987 7. 0.02122476 8. 0.01997544 9. -0.00074771 10. -0.03613471 11. 0.01839563 12. -0.02127276 13. 0.00253109 14. 0.00903573 15. -0.01104765 16. -0.01279112 17. -0.56785260 18. -0.57999022 19. -0.57558321 Lambda that maximizes along the TS mode: 0.02000507 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.07336922 step = 0.07336922 In cycle 2: lambdaN = -0.07860970 step = 0.00524047 In cycle 3: lambdaN = -0.07862555 step = 0.00001585 In cycle 4: lambdaN = -0.07862555 step = 0.00000000 Lambda that minimizes along all other modes: -0.07862555 Calculated stepsize too large ( 0.6519 > 0.3000). Scaled with 0.4602. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0524657829 RMS(Int)= 0.0673805792 Iter 1: RMS(Cart)= 0.0028681049 RMS(Int)= 0.0039608561 Iter 2: RMS(Cart)= 0.0003930604 RMS(Int)= 0.0004361535 Iter 3: RMS(Cart)= 0.0000561073 RMS(Int)= 0.0000781784 Iter 4: RMS(Cart)= 0.0000072117 RMS(Int)= 0.0000075538 Iter 5: RMS(Cart)= 0.0000010324 RMS(Int)= 0.0000014887 Iter 6: RMS(Cart)= 0.0000001342 RMS(Int)= 0.0000001374 Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000270 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0272709222 0.0000050000 NO RMS gradient 0.0383149644 0.0001000000 NO MAX gradient 0.1283745690 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1380598576 0.0040000000 NO ........................................................ Max(Bonds) 0.0628 Max(Angles) 3.18 Max(Dihed) 7.91 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9213 -0.128375 0.0628 1.9841 2. B(O 2,C 0) 1.4900 -0.094003 0.0463 1.5364 3. B(H 3,C 0) 1.1429 0.017500 -0.0329 1.1100 4. B(H 4,C 0) 1.1265 0.013357 -0.0146 1.1118 5. B(H 5,C 0) 1.1422 0.016430 -0.0225 1.1197 6. B(H 6,O 2) 0.9897 0.012305 -0.0120 0.9777 7. A(Cl 1,C 0,H 3) 89.91 0.014314 -0.16 89.75 8. A(Cl 1,C 0,H 4) 87.63 0.003512 0.83 88.46 9. A(O 2,C 0,H 4) 86.87 -0.008869 0.87 87.73 10. A(O 2,C 0,H 3) 92.86 -0.011081 -1.04 91.83 11. A(Cl 1,C 0,H 5) 89.95 0.014251 -0.31 89.64 12. A(O 2,C 0,H 5) 92.75 -0.012269 -0.13 92.62 13. A(H 3,C 0,H 5) 120.30 0.002433 -0.10 120.20 14. A(H 4,C 0,H 5) 119.74 -0.000711 0.63 120.37 15. A(H 3,C 0,H 4) 119.90 -0.000098 -0.53 119.37 16. A(C 0,O 2,H 6) 121.92 0.029847 -3.18 118.73 17. D(H 6,O 2,C 0,H 4) 174.56 -0.000523 -7.91 166.64 0.57 18. D(H 6,O 2,C 0,H 5) 54.90 -0.000034 -7.91 46.99 0.58 19. D(H 6,O 2,C 0,H 3) -65.64 -0.000474 -7.91 -73.55 0.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.839470 1.143003 -0.082294 Cl -4.822610 1.165129 -0.024831 O -1.305120 1.081150 -0.033965 H -2.831150 2.252351 -0.046156 H -2.848461 0.564501 0.867153 H -2.881102 0.611015 -1.066607 H -0.799256 1.330211 -0.832730 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.365820 2.159963 -0.155513 1 Cl 17.0000 0 35.453 -9.113412 2.201775 -0.046924 2 O 8.0000 0 15.999 -2.466320 2.043077 -0.064184 3 H 1.0000 0 1.008 -5.350099 4.256326 -0.087223 4 H 1.0000 0 1.008 -5.382812 1.066753 1.638682 5 H 1.0000 0 1.008 -5.444494 1.154650 -2.015595 6 H 1.0000 0 1.008 -1.510375 2.513735 -1.573632 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.984096225812 0.00000000 0.00000000 O 1 2 0 1.536355672918 176.15644652 0.00000000 H 1 2 3 1.109967097792 89.73661710 246.11471376 H 1 2 4 1.111842932036 88.45210290 119.51070557 H 1 2 5 1.119650501518 89.63294572 120.23633223 H 3 1 4 0.977730509488 118.73478228 286.37804508 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.749398490132 0.00000000 0.00000000 O 1 2 0 2.903291466112 176.15644652 0.00000000 H 1 2 3 2.097533832490 89.73661710 246.11471376 H 1 2 4 2.101078645484 88.45210290 119.51070557 H 1 2 5 2.115832813577 89.63294572 120.23633223 H 3 1 4 1.847642895711 118.73478228 286.37804508 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 510 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1600 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 100.777775515513 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.386e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32583 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4655 Time for grid setup = 0.230 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4103 Total number of batches ... 67 Average number of points per batch ... 61 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8833 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20073 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2868 UseSFitting ... on Time for X-Grid setup = 0.218 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4902154779 0.000000000000 0.00989169 0.00056722 0.0211549 0.7000 1 -575.4913978302 -0.001182352299 0.00891614 0.00057565 0.0155896 0.7000 ***Turning on DIIS*** 2 -575.4923467287 -0.000948898460 0.02265136 0.00171221 0.0114302 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.49475629 -0.0024095602 0.001567 0.001567 0.007475 0.000364 *** Restarting incremental Fock matrix formation *** 4 -575.49481972 -0.0000634330 0.001163 0.005387 0.014097 0.000542 5 -575.49483801 -0.0000182923 0.000338 0.000578 0.002069 0.000119 6 -575.49483983 -0.0000018116 0.000185 0.000320 0.001225 0.000053 7 -575.49484050 -0.0000006704 0.000052 0.000088 0.000236 0.000013 8 -575.49484052 -0.0000000193 0.000045 0.000046 0.000167 0.000008 9 -575.49484055 -0.0000000342 0.000005 0.000006 0.000017 0.000001 10 -575.49484055 -0.0000000002 0.000005 0.000006 0.000009 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.534374968 Eh New exchange energy = -8.534391884 Eh Exchange energy change after final integration = -0.000016916 Eh Total energy after final integration = -575.494857466 Eh Final COS-X integration done in = 0.854 sec Total Energy : -575.49485747 Eh -15660.01121 eV Last Energy change ... -4.4417e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.494857465788 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.068955814 -0.001286178 0.013704467 2 Cl : 0.107166896 -0.001762738 -0.001865696 3 O : -0.086498976 0.009893608 -0.013664932 4 H : 0.014118921 0.006434392 0.000888511 5 H : 0.007931688 -0.005572895 0.008428535 6 H : 0.012946477 -0.005512528 -0.009600162 7 H : 0.013253157 -0.002246418 0.002135916 Difference to translation invariance: : -0.0000376509 -0.0000527573 0.0000266394 Difference to rotation invariance: : 0.0000316937 -0.0000262104 0.0004334825 Norm of the cartesian gradient ... 0.1583803969 RMS gradient ... 0.0345614361 MAX gradient ... 0.1071668961 ------- TIMINGS ------- Total SCF gradient time ... 2.274 sec One electron gradient .... 0.017 sec ( 0.7%) RI-J Coulomb gradient .... 0.160 sec ( 7.0%) COSX gradient .... 1.105 sec ( 48.6%) XC gradient .... 0.824 sec ( 36.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.494857466 Eh Current gradient norm .... 0.158380397 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.019546495 0.204830376 0.220264096 0.220312825 0.328266608 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01954650 and components: 1. 0.03005429 2. 0.10081621 3. -0.07451684 4. -0.03889736 5. -0.05875529 6. -0.00738386 7. 0.01809223 8. -0.00032489 9. 0.02514175 10. -0.03083482 11. 0.00068119 12. -0.01147755 13. 0.01912624 14. 0.01106898 15. -0.02859344 16. -0.08575881 17. -0.55503180 18. -0.56911852 19. -0.57939724 Lambda that maximizes along the TS mode: 0.02564096 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.06023165 step = 0.06023165 In cycle 2: lambdaN = -0.06454198 step = 0.00431033 In cycle 3: lambdaN = -0.06455510 step = 0.00001312 In cycle 4: lambdaN = -0.06455510 step = 0.00000000 Lambda that minimizes along all other modes: -0.06455510 Calculated stepsize too large ( 0.6453 > 0.3000). Scaled with 0.4649. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0521777421 RMS(Int)= 0.0695909530 Iter 1: RMS(Cart)= 0.0027268136 RMS(Int)= 0.0029810418 Iter 2: RMS(Cart)= 0.0003354477 RMS(Int)= 0.0005055905 Iter 3: RMS(Cart)= 0.0000439845 RMS(Int)= 0.0000499538 Iter 4: RMS(Cart)= 0.0000056353 RMS(Int)= 0.0000083303 Iter 5: RMS(Cart)= 0.0000007309 RMS(Int)= 0.0000008424 Iter 6: RMS(Cart)= 0.0000000933 RMS(Int)= 0.0000001371 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0243223015 0.0000050000 NO RMS gradient 0.0314173292 0.0001000000 NO MAX gradient 0.1071948970 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1394712878 0.0040000000 NO ........................................................ Max(Bonds) 0.0738 Max(Angles) 3.00 Max(Dihed) 7.99 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9841 -0.107195 0.0738 2.0579 2. B(O 2,C 0) 1.5364 -0.073814 -0.0037 1.5327 3. B(H 3,C 0) 1.1100 0.006574 0.0253 1.1352 4. B(H 4,C 0) 1.1118 0.010027 0.0074 1.1193 5. B(H 5,C 0) 1.1197 0.010575 0.0151 1.1348 6. B(H 6,O 2) 0.9777 0.004554 -0.0005 0.9772 7. A(Cl 1,C 0,H 3) 89.74 0.013688 -2.38 87.36 8. A(Cl 1,C 0,H 4) 88.45 0.009002 -0.69 87.76 9. A(O 2,C 0,H 4) 87.72 -0.007857 -0.32 87.40 10. A(O 2,C 0,H 3) 91.82 -0.015820 3.00 94.81 11. A(Cl 1,C 0,H 5) 89.63 0.014577 -1.55 88.08 12. A(O 2,C 0,H 5) 92.62 -0.013603 1.86 94.48 13. A(H 3,C 0,H 5) 120.25 0.001219 -1.13 119.12 14. A(H 4,C 0,H 5) 120.21 0.000310 -0.52 119.69 15. A(H 3,C 0,H 4) 119.49 0.000106 1.54 121.03 16. A(C 0,O 2,H 6) 118.73 0.023610 2.01 120.75 17. D(H 6,O 2,C 0,H 4) 166.93 -0.000620 7.99 174.92 0.56 18. D(H 6,O 2,C 0,H 5) 46.78 -0.000960 7.99 54.77 0.57 19. D(H 6,O 2,C 0,H 3) -73.62 -0.000185 7.99 -65.63 0.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.819770 1.135835 -0.090795 Cl -4.875025 1.180117 0.003665 O -1.290583 1.042122 -0.047783 H -2.846766 2.270673 -0.079255 H -2.831643 0.556099 0.866555 H -2.914679 0.589801 -1.081040 H -0.748705 1.372712 -0.790777 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.328593 2.146417 -0.171578 1 Cl 17.0000 0 35.453 -9.212462 2.230099 0.006927 2 O 8.0000 0 15.999 -2.438848 1.969326 -0.090297 3 H 1.0000 0 1.008 -5.379608 4.290951 -0.149769 4 H 1.0000 0 1.008 -5.351030 1.050875 1.637551 5 H 1.0000 0 1.008 -5.507945 1.114563 -2.042870 6 H 1.0000 0 1.008 -1.414847 2.594049 -1.494352 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.057901251133 0.00000000 0.00000000 O 1 2 0 1.532659416364 175.19052816 0.00000000 H 1 2 3 1.135218007662 87.37909659 242.24942565 H 1 2 4 1.119264658892 87.78152011 120.76572692 H 1 2 5 1.134789023764 88.10202381 119.88096943 H 3 1 5 0.977220994891 120.74587762 174.40738282 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.888869775295 0.00000000 0.00000000 O 1 2 0 2.896306553503 175.19052816 0.00000000 H 1 2 3 2.145251136778 87.37909659 242.24942565 H 1 2 4 2.115103676683 87.78152011 120.76572692 H 1 2 5 2.144440474694 88.10202381 119.88096943 H 3 1 5 1.846680052662 120.74587762 174.40738282 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 510 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1593 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 98.906878571678 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.873e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32598 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4657 Time for grid setup = 0.250 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4105 Total number of batches ... 67 Average number of points per batch ... 61 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8837 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20083 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2869 UseSFitting ... on Time for X-Grid setup = 0.258 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5050350999 0.000000000000 0.01134269 0.00047663 0.0238052 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50592211 -0.0008870058 0.002210 0.002210 0.033901 0.001574 *** Restarting incremental Fock matrix formation *** 2 -575.50825148 -0.0023293700 0.001638 0.004473 0.013482 0.000669 3 -575.50832351 -0.0000720333 0.001862 0.001894 0.007838 0.000321 4 -575.50835563 -0.0000321252 0.000596 0.000803 0.002947 0.000141 5 -575.50836123 -0.0000055956 0.000233 0.000409 0.000711 0.000040 6 -575.50836140 -0.0000001712 0.000197 0.000215 0.000513 0.000025 7 -575.50836185 -0.0000004441 0.000023 0.000038 0.000128 0.000006 8 -575.50836185 -0.0000000090 0.000017 0.000034 0.000093 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.528786489 Eh New exchange energy = -8.528797030 Eh Exchange energy change after final integration = -0.000010541 Eh Total energy after final integration = -575.508372403 Eh Final COS-X integration done in = 0.982 sec Total Energy : -575.50837240 Eh -15660.37897 eV Last Energy change ... -6.9476e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.508372402551 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.066951003 -0.006907988 0.019259899 2 Cl : 0.091351475 -0.001972753 -0.003513322 3 O : -0.074183775 0.010435759 -0.013785516 4 H : 0.011195883 0.021991748 -0.000058977 5 H : 0.012135161 -0.009462830 0.013323010 6 H : 0.011385755 -0.011020346 -0.018942221 7 H : 0.015016339 -0.003153460 0.003709921 Difference to translation invariance: : -0.0000501654 -0.0000898703 -0.0000072048 Difference to rotation invariance: : -0.0000495035 -0.0001536628 0.0006597954 Norm of the cartesian gradient ... 0.1447307629 RMS gradient ... 0.0315828417 MAX gradient ... 0.0913514752 ------- TIMINGS ------- Total SCF gradient time ... 2.360 sec One electron gradient .... 0.027 sec ( 1.1%) RI-J Coulomb gradient .... 0.185 sec ( 7.8%) COSX gradient .... 1.214 sec ( 51.4%) XC gradient .... 0.738 sec ( 31.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.508372403 Eh Current gradient norm .... 0.144730763 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.014113301 0.168812489 0.218915610 0.220265073 0.316710560 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01411330 and components: 1. 0.23984870 2. -0.14650586 3. 0.04433551 4. 0.01023850 5. 0.02806270 6. 0.00029123 7. -0.11642990 8. -0.06753315 9. 0.02102315 10. 0.13559841 11. -0.07312993 12. 0.10348734 13. -0.05344894 14. -0.02501174 15. 0.05608730 16. 0.10501314 17. 0.50442246 18. 0.53136540 19. 0.55740495 Lambda that maximizes along the TS mode: 0.02426304 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.05516037 step = 0.05516037 In cycle 2: lambdaN = -0.06008285 step = 0.00492248 In cycle 3: lambdaN = -0.06010493 step = 0.00002208 In cycle 4: lambdaN = -0.06010493 step = 0.00000000 Lambda that minimizes along all other modes: -0.06010493 Calculated stepsize too large ( 0.7518 > 0.3000). Scaled with 0.3991. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0640729189 RMS(Int)= 0.0665398225 Iter 1: RMS(Cart)= 0.0042736334 RMS(Int)= 0.0059663052 Iter 2: RMS(Cart)= 0.0006412302 RMS(Int)= 0.0005411087 Iter 3: RMS(Cart)= 0.0000999870 RMS(Int)= 0.0001228236 Iter 4: RMS(Cart)= 0.0000140068 RMS(Int)= 0.0000144687 Iter 5: RMS(Cart)= 0.0000022744 RMS(Int)= 0.0000025145 Iter 6: RMS(Cart)= 0.0000003266 RMS(Int)= 0.0000003937 Iter 7: RMS(Cart)= 0.0000000509 RMS(Int)= 0.0000000478 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0135149368 0.0000050000 NO RMS gradient 0.0280560219 0.0001000000 NO MAX gradient 0.0914448335 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1197199804 0.0040000000 NO ........................................................ Max(Bonds) 0.0634 Max(Angles) 6.40 Max(Dihed) 6.86 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0579 -0.091445 0.0067 2.0647 2. B(O 2,C 0) 1.5327 -0.059751 0.0634 1.5960 3. B(H 3,C 0) 1.1352 0.021731 -0.0337 1.1015 4. B(H 4,C 0) 1.1193 0.016163 -0.0178 1.1014 5. B(H 5,C 0) 1.1348 0.020871 -0.0278 1.1070 6. B(H 6,O 2) 0.9772 0.004450 -0.0041 0.9731 7. A(Cl 1,C 0,H 3) 87.38 0.013071 2.79 90.17 8. A(Cl 1,C 0,H 4) 87.78 0.011700 1.48 89.26 9. A(O 2,C 0,H 4) 87.42 -0.014211 0.59 88.01 10. A(O 2,C 0,H 3) 94.85 -0.011803 -3.68 91.17 11. A(Cl 1,C 0,H 5) 88.10 0.014650 1.13 89.23 12. A(O 2,C 0,H 5) 94.50 -0.013349 -2.41 92.09 13. A(H 3,C 0,H 5) 119.20 0.002187 1.82 121.02 14. A(H 4,C 0,H 5) 119.75 0.001123 0.97 120.72 15. A(H 3,C 0,H 4) 120.59 0.002029 -2.06 118.53 16. A(C 0,O 2,H 6) 120.75 0.027951 -6.40 114.34 17. D(H 6,O 2,C 0,H 4) 174.41 -0.000560 -6.86 167.55 0.50 18. D(H 6,O 2,C 0,H 5) 54.75 -0.000858 -6.86 47.89 0.53 19. D(H 6,O 2,C 0,H 3) -65.10 0.000483 -6.86 -71.96 0.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.837387 1.137892 -0.073876 Cl -4.901555 1.173228 -0.046546 O -1.243327 1.071126 -0.031803 H -2.814358 2.238426 -0.033457 H -2.848424 0.569824 0.869706 H -2.873747 0.609700 -1.046058 H -0.808371 1.347164 -0.857396 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.361885 2.150304 -0.139606 1 Cl 17.0000 0 35.453 -9.262597 2.217080 -0.087960 2 O 8.0000 0 15.999 -2.349548 2.024135 -0.060099 3 H 1.0000 0 1.008 -5.318367 4.230013 -0.063224 4 H 1.0000 0 1.008 -5.382742 1.076811 1.643506 5 H 1.0000 0 1.008 -5.430594 1.152166 -1.976762 6 H 1.0000 0 1.008 -1.527600 2.545770 -1.620244 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.064651221483 0.00000000 0.00000000 O 1 2 0 1.596012501335 177.32459052 0.00000000 H 1 2 3 1.101517273379 90.19000846 240.11202438 H 1 2 4 1.101440213399 89.28199825 118.95112587 H 1 2 5 1.106998158566 89.25248753 120.40982700 H 3 1 5 0.973133240321 114.34228491 168.29991641 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.901625370668 0.00000000 0.00000000 O 1 2 0 3.016026533838 177.32459052 0.00000000 H 1 2 3 2.081565978470 90.19000846 240.11202438 H 1 2 4 2.081420356213 89.28199825 118.95112587 H 1 2 5 2.091923350445 89.25248753 120.40982700 H 3 1 5 1.838955316023 114.34228491 168.29991641 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 510 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1587 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.890708864473 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.820e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32604 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.245 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4105 Total number of batches ... 67 Average number of points per batch ... 61 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8832 Total number of batches ... 140 Average number of points per batch ... 63 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20077 Total number of batches ... 319 Average number of points per batch ... 62 Average number of grid points per atom ... 2868 UseSFitting ... on Time for X-Grid setup = 0.263 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5119875508 0.000000000000 0.01124350 0.00061665 0.0283765 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.51350052 -0.0015129686 0.002843 0.002843 0.033212 0.001943 *** Restarting incremental Fock matrix formation *** 2 -575.51749435 -0.0039938352 0.002058 0.008571 0.017949 0.000813 3 -575.51761566 -0.0001213009 0.002039 0.003721 0.005625 0.000363 4 -575.51763727 -0.0000216147 0.001210 0.002610 0.003906 0.000212 5 -575.51765683 -0.0000195612 0.000264 0.000611 0.001069 0.000051 6 -575.51765696 -0.0000001246 0.000221 0.000289 0.000463 0.000026 7 -575.51765760 -0.0000006484 0.000029 0.000047 0.000121 0.000007 8 -575.51765762 -0.0000000106 0.000024 0.000025 0.000082 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.530903643 Eh New exchange energy = -8.530904564 Eh Exchange energy change after final integration = -0.000000921 Eh Total energy after final integration = -575.517658545 Eh Final COS-X integration done in = 0.907 sec Total Energy : -575.51765855 Eh -15660.63166 eV Last Energy change ... -8.8970e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.517658545341 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.071678536 -0.001486539 0.009574347 2 Cl : 0.081024682 -0.001990092 -0.000730866 3 O : -0.058076592 0.007647797 -0.010135904 4 H : 0.015719187 0.005648496 0.000892711 5 H : 0.010108290 -0.003747163 0.006631907 6 H : 0.013950995 -0.004265086 -0.008094682 7 H : 0.008922663 -0.001843422 0.001917300 Difference to translation invariance: : -0.0000293107 -0.0000360078 0.0000548137 Difference to rotation invariance: : 0.0000977970 0.0001222582 0.0004237190 Norm of the cartesian gradient ... 0.1270445968 RMS gradient ... 0.0277234039 MAX gradient ... 0.0810246824 ------- TIMINGS ------- Total SCF gradient time ... 2.169 sec One electron gradient .... 0.019 sec ( 0.9%) RI-J Coulomb gradient .... 0.173 sec ( 8.0%) COSX gradient .... 1.049 sec ( 48.3%) XC gradient .... 0.739 sec ( 34.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.517658545 Eh Current gradient norm .... 0.127044597 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.019842836 0.169498249 0.215242110 0.220127781 0.283497648 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01984284 and components: 1. 0.27226246 2. -0.26832200 3. 0.03347609 4. 0.00500308 5. 0.03010457 6. -0.00480887 7. -0.17387409 8. -0.10314244 9. 0.03257098 10. 0.19805208 11. -0.10359721 12. 0.15376839 13. -0.09013206 14. -0.02487595 15. 0.08593481 16. 0.22031533 17. 0.43535848 18. 0.46407959 19. 0.51642531 Lambda that maximizes along the TS mode: 0.02947078 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.04340030 step = 0.04340030 In cycle 2: lambdaN = -0.04582207 step = 0.00242177 In cycle 3: lambdaN = -0.04582683 step = 0.00000475 In cycle 4: lambdaN = -0.04582683 step = 0.00000000 Lambda that minimizes along all other modes: -0.04582683 Calculated stepsize too large ( 0.8844 > 0.3000). Scaled with 0.3392. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0703558486 RMS(Int)= 0.0669803324 Iter 1: RMS(Cart)= 0.0040549875 RMS(Int)= 0.0055179672 Iter 2: RMS(Cart)= 0.0005647265 RMS(Int)= 0.0004593058 Iter 3: RMS(Cart)= 0.0000715900 RMS(Int)= 0.0000911797 Iter 4: RMS(Cart)= 0.0000098462 RMS(Int)= 0.0000095668 Iter 5: RMS(Cart)= 0.0000013975 RMS(Int)= 0.0000015894 Iter 6: RMS(Cart)= 0.0000001850 RMS(Int)= 0.0000002094 Iter 7: RMS(Cart)= 0.0000000270 RMS(Int)= 0.0000000266 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0092861428 0.0000050000 NO RMS gradient 0.0237085100 0.0001000000 NO MAX gradient 0.0810540612 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1017645577 0.0040000000 NO ........................................................ Max(Bonds) 0.0539 Max(Angles) 5.83 Max(Dihed) 5.83 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0647 -0.081054 -0.0198 2.0449 0.27 2. B(O 2,C 0) 1.5960 -0.049548 0.0539 1.6499 0.27 3. B(H 3,C 0) 1.1015 0.006011 -0.0196 1.0819 4. B(H 4,C 0) 1.1014 0.007504 -0.0100 1.0915 5. B(H 5,C 0) 1.1070 0.008688 -0.0202 1.0868 6. B(H 6,O 2) 0.9731 0.001853 -0.0006 0.9725 7. A(Cl 1,C 0,H 3) 90.19 0.015340 4.91 95.10 8. A(Cl 1,C 0,H 4) 89.28 0.012246 2.87 92.15 9. A(O 2,C 0,H 4) 88.04 -0.008934 -0.24 87.80 10. A(O 2,C 0,H 3) 91.14 -0.017149 -5.80 85.34 11. A(Cl 1,C 0,H 5) 89.25 0.014135 2.43 91.68 12. A(O 2,C 0,H 5) 92.06 -0.015596 -4.29 87.78 13. A(H 3,C 0,H 5) 120.64 0.000665 3.16 123.80 14. A(H 4,C 0,H 5) 120.39 0.000761 0.86 121.25 15. A(H 3,C 0,H 4) 118.95 -0.000350 -3.06 115.89 16. A(C 0,O 2,H 6) 114.34 0.016705 -5.83 108.51 17. D(H 6,O 2,C 0,H 4) 168.30 -0.000216 -5.83 162.47 0.44 18. D(H 6,O 2,C 0,H 5) 47.95 -0.001072 -5.83 42.12 0.46 19. D(H 6,O 2,C 0,H 3) -72.77 -0.000121 -5.83 -78.60 0.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.868774 1.139514 -0.058596 Cl -4.912926 1.166470 -0.106659 O -1.219543 1.105023 -0.028638 H -2.759378 2.212786 0.022849 H -2.856269 0.582415 0.879928 H -2.820329 0.618264 -1.011018 H -0.889952 1.322888 -0.917296 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.421197 2.153370 -0.110730 1 Cl 17.0000 0 35.453 -9.284085 2.204309 -0.201556 2 O 8.0000 0 15.999 -2.304602 2.088192 -0.054119 3 H 1.0000 0 1.008 -5.214468 4.181559 0.043179 4 H 1.0000 0 1.008 -5.397566 1.100605 1.662823 5 H 1.0000 0 1.008 -5.329649 1.168350 -1.910547 6 H 1.0000 0 1.008 -1.681765 2.499895 -1.733439 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.044894785803 0.00000000 0.00000000 O 1 2 0 1.649863985886 179.46181200 0.00000000 H 1 2 3 1.081902528547 95.15041985 149.51933854 H 1 2 4 1.091486496400 92.20018711 116.48852881 H 1 2 5 1.086809958867 91.73543253 120.66370212 H 3 1 4 0.972526503037 108.51160555 279.85586798 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.864291117851 0.00000000 0.00000000 O 1 2 0 3.117791091544 179.46181200 0.00000000 H 1 2 3 2.044499482551 95.15041985 149.51933854 H 1 2 4 2.062610557069 92.20018711 116.48852881 H 1 2 5 2.053773181877 91.73543253 120.66370212 H 3 1 4 1.837808748720 108.51160555 279.85586798 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 510 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1589 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.571438985451 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.556e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32593 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4656 Time for grid setup = 0.265 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4108 Total number of batches ... 66 Average number of points per batch ... 62 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8832 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20082 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2869 UseSFitting ... on Time for X-Grid setup = 0.242 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5090867633 0.000000000000 0.01170325 0.00063634 0.0278024 0.7000 1 -575.5106007925 -0.001514029128 0.01047995 0.00061384 0.0201483 0.7000 ***Turning on DIIS*** 2 -575.5117764882 -0.001175695753 0.02841904 0.00165281 0.0143541 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51471458 -0.0029380880 0.001112 0.001112 0.004934 0.000251 *** Restarting incremental Fock matrix formation *** 4 -575.51476490 -0.0000503282 0.000588 0.002185 0.005046 0.000247 5 -575.51477267 -0.0000077705 0.000834 0.000978 0.002049 0.000116 6 -575.51477764 -0.0000049627 0.000313 0.000662 0.001056 0.000061 7 -575.51477843 -0.0000007903 0.000148 0.000169 0.000318 0.000021 8 -575.51477857 -0.0000001385 0.000066 0.000128 0.000265 0.000015 9 -575.51477866 -0.0000000899 0.000014 0.000020 0.000057 0.000003 10 -575.51477866 -0.0000000024 0.000006 0.000016 0.000029 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.531771598 Eh New exchange energy = -8.531765343 Eh Exchange energy change after final integration = 0.000006256 Eh Total energy after final integration = -575.514772404 Eh Final COS-X integration done in = 0.878 sec Total Energy : -575.51477240 Eh -15660.55312 eV Last Energy change ... -6.6768e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.514772403689 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.066469365 0.001189933 -0.001545059 2 Cl : 0.072163250 -0.002287708 0.001329690 3 O : -0.059013929 0.006700419 -0.006419631 4 H : 0.021506594 -0.007734977 0.002608976 5 H : 0.009846847 0.001382855 0.002250681 6 H : 0.017535843 0.001553050 0.002728681 7 H : 0.004356696 -0.000858093 -0.000940692 Difference to translation invariance: : -0.0000740634 -0.0000545216 0.0000126470 Difference to rotation invariance: : -0.0000307898 0.0001437901 0.0005298265 Norm of the cartesian gradient ... 0.1190644410 RMS gradient ... 0.0259819911 MAX gradient ... 0.0721632504 ------- TIMINGS ------- Total SCF gradient time ... 2.269 sec One electron gradient .... 0.022 sec ( 1.0%) RI-J Coulomb gradient .... 0.177 sec ( 7.8%) COSX gradient .... 1.060 sec ( 46.7%) XC gradient .... 0.819 sec ( 36.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.514772404 Eh Current gradient norm .... 0.119064441 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.011331069 0.174484124 0.208826979 0.220085642 0.265018657 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.01133107 and components: 1. 0.32643315 2. -0.33010666 3. 0.00597768 4. -0.00635886 5. 0.01030020 6. 0.00024419 7. -0.25659511 8. -0.15252639 9. 0.06143454 10. 0.28339848 11. -0.15184256 12. 0.21381212 13. -0.09546028 14. 0.00322672 15. 0.13432471 16. 0.22401564 17. 0.34910778 18. 0.35654741 19. 0.46472694 Lambda that maximizes along the TS mode: 0.03305693 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.03705385 step = 0.03705385 In cycle 2: lambdaN = -0.03837527 step = 0.00132142 In cycle 3: lambdaN = -0.03837642 step = 0.00000115 In cycle 4: lambdaN = -0.03837642 step = 0.00000000 Lambda that minimizes along all other modes: -0.03837642 Calculated stepsize too large ( 0.8721 > 0.3000). Scaled with 0.3440. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0653604488 RMS(Int)= 0.0672966341 Iter 1: RMS(Cart)= 0.0039162147 RMS(Int)= 0.0053459598 Iter 2: RMS(Cart)= 0.0005464646 RMS(Int)= 0.0004524344 Iter 3: RMS(Cart)= 0.0000672137 RMS(Int)= 0.0000875795 Iter 4: RMS(Cart)= 0.0000094131 RMS(Int)= 0.0000090081 Iter 5: RMS(Cart)= 0.0000012906 RMS(Int)= 0.0000015249 Iter 6: RMS(Cart)= 0.0000001717 RMS(Int)= 0.0000001867 Iter 7: RMS(Cart)= 0.0000000246 RMS(Int)= 0.0000000259 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0028861417 0.0000050000 NO RMS gradient 0.0232658122 0.0001000000 NO MAX gradient 0.0722084903 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1031981497 0.0040000000 NO ........................................................ Max(Bonds) 0.0546 Max(Angles) 5.91 Max(Dihed) 5.91 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0449 -0.072208 -0.0167 2.0282 0.33 2. B(O 2,C 0) 1.6499 -0.054869 0.0546 1.7045 0.33 3. B(H 3,C 0) 1.0819 -0.005293 -0.0045 1.0774 4. B(H 4,C 0) 1.0915 0.001336 -0.0037 1.0878 5. B(H 5,C 0) 1.0868 -0.002356 -0.0073 1.0795 6. B(H 6,O 2) 0.9725 0.002146 -0.0022 0.9703 7. A(Cl 1,C 0,H 3) 95.15 0.020117 5.28 100.43 0.26 8. A(Cl 1,C 0,H 4) 92.20 0.015260 3.11 95.31 9. A(O 2,C 0,H 4) 87.84 -0.004303 -0.94 86.89 10. A(O 2,C 0,H 3) 85.31 -0.024640 -5.90 79.41 0.28 11. A(Cl 1,C 0,H 5) 91.74 0.014985 2.75 94.48 12. A(O 2,C 0,H 5) 87.78 -0.020908 -4.23 83.56 13. A(H 3,C 0,H 5) 122.50 -0.002419 2.44 124.94 14. A(H 4,C 0,H 5) 120.55 -0.001220 -0.18 120.37 15. A(H 3,C 0,H 4) 116.13 -0.005511 -3.40 112.73 16. A(C 0,O 2,H 6) 108.51 0.007146 -5.91 102.60 17. D(H 6,O 2,C 0,H 4) 163.41 0.000592 -5.91 157.50 0.35 18. D(H 6,O 2,C 0,H 5) 42.72 0.000126 -5.91 36.81 0.36 19. D(H 6,O 2,C 0,H 3) -80.14 -0.002438 -5.91 -86.06 0.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.900896 1.144354 -0.049810 Cl -4.926153 1.157603 -0.157700 O -1.196578 1.143747 -0.026766 H -2.706100 2.196575 0.075480 H -2.854414 0.591275 0.885771 H -2.770783 0.624548 -0.986891 H -0.972247 1.289257 -0.959514 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.481899 2.162515 -0.094127 1 Cl 17.0000 0 35.453 -9.309079 2.187553 -0.298011 2 O 8.0000 0 15.999 -2.261204 2.161369 -0.050580 3 H 1.0000 0 1.008 -5.113788 4.150924 0.142637 4 H 1.0000 0 1.008 -5.394060 1.117348 1.673865 5 H 1.0000 0 1.008 -5.236022 1.180226 -1.864954 6 H 1.0000 0 1.008 -1.837280 2.436343 -1.813219 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.028171718613 0.00000000 0.00000000 O 1 2 0 1.704474094513 177.69787322 0.00000000 H 1 2 3 1.077409899662 100.38990956 87.37747225 H 1 2 4 1.087826969851 95.26375069 114.44673532 H 1 2 5 1.079466416094 94.43495682 120.48897797 H 3 1 4 0.970317827766 102.59878745 272.19591536 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.832689100742 0.00000000 0.00000000 O 1 2 0 3.220989240994 177.69787322 0.00000000 H 1 2 3 2.036009644336 100.38990956 87.37747225 H 1 2 4 2.055695054113 95.26375069 114.44673532 H 1 2 5 2.039895897183 94.43495682 120.48897797 H 3 1 4 1.833634957339 102.59878745 272.19591536 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 510 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1587 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 52 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.118287594657 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.517e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32587 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4655 Time for grid setup = 0.252 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4114 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8842 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1263 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20068 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2867 UseSFitting ... on Time for X-Grid setup = 0.251 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5044926565 0.000000000000 0.01181068 0.00062368 0.0267787 0.7000 1 -575.5059508138 -0.001458157289 0.01061937 0.00060260 0.0194948 0.7000 ***Turning on DIIS*** 2 -575.5070882220 -0.001137408225 0.02824004 0.00162712 0.0142027 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.50994152 -0.0028533021 0.000989 0.000989 0.005391 0.000255 *** Restarting incremental Fock matrix formation *** 4 -575.50998380 -0.0000422710 0.000543 0.002083 0.005307 0.000253 5 -575.50999398 -0.0000101885 0.000500 0.001121 0.002505 0.000133 6 -575.50999437 -0.0000003850 0.000447 0.000791 0.001076 0.000070 7 -575.50999633 -0.0000019604 0.000095 0.000223 0.000437 0.000024 8 -575.50999632 0.0000000107 0.000072 0.000117 0.000237 0.000013 9 -575.50999643 -0.0000001115 0.000009 0.000027 0.000049 0.000003 10 -575.50999643 0.0000000010 0.000007 0.000016 0.000029 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.530103660 Eh New exchange energy = -8.530094264 Eh Exchange energy change after final integration = 0.000009396 Eh Total energy after final integration = -575.509987035 Eh Final COS-X integration done in = 0.879 sec Total Energy : -575.50998704 Eh -15660.42291 eV Last Energy change ... -2.2166e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.509987035306 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.055841569 0.001377832 -0.010228726 2 Cl : 0.062019596 -0.002367024 0.002389279 3 O : -0.061176917 0.006292517 -0.003393798 4 H : 0.025529088 -0.012522796 0.004935529 5 H : 0.010931362 0.004653760 0.000875093 6 H : 0.019604220 0.003782943 0.007148342 7 H : -0.001167920 -0.001275156 -0.001673023 Difference to translation invariance: : -0.0001021402 -0.0000579252 0.0000526961 Difference to rotation invariance: : 0.0000789366 0.0001734898 0.0005620749 Norm of the cartesian gradient ... 0.1109352634 RMS gradient ... 0.0242080591 MAX gradient ... 0.0620195956 ------- TIMINGS ------- Total SCF gradient time ... 2.364 sec One electron gradient .... 0.030 sec ( 1.3%) RI-J Coulomb gradient .... 0.198 sec ( 8.4%) COSX gradient .... 1.142 sec ( 48.3%) XC gradient .... 0.803 sec ( 34.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.509987035 Eh Current gradient norm .... 0.110935263 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.005135054 0.172410377 0.208988028 0.220113926 0.262444902 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00513505 and components: 1. 0.28975656 2. -0.35918599 3. 0.00258852 4. -0.01085739 5. 0.00282590 6. 0.00282621 7. -0.28130894 8. -0.16919783 9. 0.07936723 10. 0.30771592 11. -0.16499315 12. 0.21727899 13. -0.02968768 14. 0.05614740 15. 0.15254020 16. 0.23068914 17. 0.34395438 18. 0.31627749 19. 0.45259949 Lambda that maximizes along the TS mode: 0.02864999 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.03467987 step = 0.03467987 In cycle 2: lambdaN = -0.03568479 step = 0.00100493 In cycle 3: lambdaN = -0.03568539 step = 0.00000059 In cycle 4: lambdaN = -0.03568539 step = 0.00000000 Lambda that minimizes along all other modes: -0.03568539 Calculated stepsize too large ( 0.8399 > 0.3000). Scaled with 0.3572. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0605937195 RMS(Int)= 0.0679092313 Iter 1: RMS(Cart)= 0.0039101648 RMS(Int)= 0.0051877762 Iter 2: RMS(Cart)= 0.0005480033 RMS(Int)= 0.0004817460 Iter 3: RMS(Cart)= 0.0000700116 RMS(Int)= 0.0000887817 Iter 4: RMS(Cart)= 0.0000099398 RMS(Int)= 0.0000097300 Iter 5: RMS(Cart)= 0.0000013805 RMS(Int)= 0.0000016221 Iter 6: RMS(Cart)= 0.0000001872 RMS(Int)= 0.0000002010 Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000291 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0047853684 0.0000050000 NO RMS gradient 0.0235737682 0.0001000000 NO MAX gradient 0.0623836414 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1071597021 0.0040000000 NO ........................................................ Max(Bonds) 0.0567 Max(Angles) 6.14 Max(Dihed) 6.14 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0282 -0.062088 -0.0072 2.0210 0.29 2. B(O 2,C 0) 1.7045 -0.062384 0.0567 1.7612 0.36 3. B(H 3,C 0) 1.0774 -0.007030 -0.0027 1.0747 4. B(H 4,C 0) 1.0878 -0.001155 -0.0015 1.0863 5. B(H 5,C 0) 1.0795 -0.005661 -0.0038 1.0757 6. B(H 6,O 2) 0.9703 0.001165 -0.0024 0.9679 7. A(Cl 1,C 0,H 3) 100.39 0.023773 5.18 105.57 0.28 8. A(Cl 1,C 0,H 4) 95.26 0.016948 3.12 98.39 9. A(O 2,C 0,H 4) 86.87 -0.002542 -1.35 85.53 10. A(O 2,C 0,H 3) 79.51 -0.028643 -5.71 73.81 0.31 11. A(Cl 1,C 0,H 5) 94.43 0.015601 2.74 97.17 12. A(O 2,C 0,H 5) 83.74 -0.023680 -3.72 80.03 13. A(H 3,C 0,H 5) 123.33 -0.006611 0.58 123.91 14. A(H 4,C 0,H 5) 119.78 -0.004005 -1.52 118.26 15. A(H 3,C 0,H 4) 112.88 -0.011659 -3.34 109.54 16. A(C 0,O 2,H 6) 102.60 -0.002693 -6.14 96.46 17. D(H 6,O 2,C 0,H 4) 158.24 0.001330 -6.14 152.10 0.34 18. D(H 6,O 2,C 0,H 5) 37.82 0.001963 -6.14 31.68 0.32 19. D(H 6,O 2,C 0,H 3) -87.80 -0.005997 -6.14 -93.94 0.45 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.930988 1.151960 -0.045831 Cl -4.946230 1.149027 -0.198205 O -1.170303 1.187873 -0.024502 H -2.657361 2.178426 0.116647 H -2.843372 0.595951 0.883292 H -2.727916 0.636117 -0.967666 H -1.051001 1.248006 -0.983165 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.538764 2.176889 -0.086608 1 Cl 17.0000 0 35.453 -9.347020 2.171347 -0.374553 2 O 8.0000 0 15.999 -2.211551 2.244755 -0.046302 3 H 1.0000 0 1.008 -5.021684 4.116628 0.220430 4 H 1.0000 0 1.008 -5.373194 1.126184 1.669180 5 H 1.0000 0 1.008 -5.155014 1.202087 -1.828623 6 H 1.0000 0 1.008 -1.986104 2.358390 -1.857913 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.020996874642 0.00000000 0.00000000 O 1 2 0 1.761180566304 176.21157585 0.00000000 H 1 2 3 1.074663905125 105.46657428 81.18421989 H 1 2 4 1.086320339237 98.28903791 113.31522585 H 1 2 5 1.075691214093 97.06167522 119.93199123 H 3 1 4 0.967927977097 96.45898918 264.58981787 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.819130610584 0.00000000 0.00000000 O 1 2 0 3.328148942700 176.21157585 0.00000000 H 1 2 3 2.030820466696 105.46657428 81.18421989 H 1 2 4 2.052847934867 98.28903791 113.31522585 H 1 2 5 2.032761799302 97.06167522 119.93199123 H 3 1 4 1.829118794074 96.45898918 264.58981787 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 508 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1585 la=0 lb=0: 164 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 96.464166965092 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.542e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32579 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4654 Time for grid setup = 0.281 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4110 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8840 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1263 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20080 Total number of batches ... 316 Average number of points per batch ... 63 Average number of grid points per atom ... 2869 UseSFitting ... on Time for X-Grid setup = 0.274 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5001119531 0.000000000000 0.01207750 0.00061021 0.0260010 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50153339 -0.0014214362 0.002842 0.002842 0.036310 0.001957 *** Restarting incremental Fock matrix formation *** 2 -575.50533695 -0.0038035585 0.001603 0.006311 0.013898 0.000784 3 -575.50545675 -0.0001198027 0.001966 0.003788 0.010608 0.000488 4 -575.50545682 -0.0000000656 0.001323 0.002728 0.006253 0.000299 5 -575.50549259 -0.0000357719 0.000169 0.000374 0.001077 0.000052 6 -575.50549285 -0.0000002604 0.000137 0.000124 0.000421 0.000024 7 -575.50549344 -0.0000005901 0.000021 0.000046 0.000125 0.000007 8 -575.50549343 0.0000000042 0.000024 0.000026 0.000087 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.527756881 Eh New exchange energy = -8.527756150 Eh Exchange energy change after final integration = 0.000000731 Eh Total energy after final integration = -575.505492719 Eh Final COS-X integration done in = 0.947 sec Total Energy : -575.50549272 Eh -15660.30061 eV Last Energy change ... -1.5398e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.505492719031 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.3 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.042537778 0.003389421 -0.017016750 2 Cl : 0.050691231 -0.002176423 0.002552644 3 O : -0.062851815 0.005987933 -0.000685459 4 H : 0.027642580 -0.016519869 0.007011951 5 H : 0.012967207 0.006910230 0.000384040 6 H : 0.021243777 0.005016671 0.009284430 7 H : -0.007201840 -0.002609348 -0.001521173 Difference to translation invariance: : -0.0000466376 -0.0000013858 0.0000096834 Difference to rotation invariance: : 0.0000200149 0.0000864963 0.0001451398 Norm of the cartesian gradient ... 0.1029754235 RMS gradient ... 0.0224710797 MAX gradient ... 0.0628518151 ------- TIMINGS ------- Total SCF gradient time ... 2.576 sec One electron gradient .... 0.028 sec ( 1.1%) RI-J Coulomb gradient .... 0.181 sec ( 7.0%) COSX gradient .... 1.287 sec ( 50.0%) XC gradient .... 0.870 sec ( 33.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.505492719 Eh Current gradient norm .... 0.102975424 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.001146436 0.169596792 0.209409745 0.220155247 0.261681150 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00114644 and components: 1. 0.24675143 2. -0.36854760 3. 0.00003664 4. -0.01155726 5. 0.00353692 6. 0.00600534 7. -0.29058227 8. -0.17455282 9. 0.09457185 10. 0.32333453 11. -0.16673131 12. 0.19937059 13. 0.05239275 14. 0.10333436 15. 0.14647412 16. 0.23134370 17. 0.36370015 18. 0.30703837 19. 0.43842054 Lambda that maximizes along the TS mode: 0.02456452 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.03250850 step = 0.03250850 In cycle 2: lambdaN = -0.03326229 step = 0.00075379 In cycle 3: lambdaN = -0.03326258 step = 0.00000029 In cycle 4: lambdaN = -0.03326258 step = 0.00000000 Lambda that minimizes along all other modes: -0.03326258 Calculated stepsize too large ( 0.8062 > 0.3000). Scaled with 0.3721. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0543226736 RMS(Int)= 0.0684990271 Iter 1: RMS(Cart)= 0.0036793018 RMS(Int)= 0.0046188202 Iter 2: RMS(Cart)= 0.0004708505 RMS(Int)= 0.0004553306 Iter 3: RMS(Cart)= 0.0000593605 RMS(Int)= 0.0000738180 Iter 4: RMS(Cart)= 0.0000080358 RMS(Int)= 0.0000081809 Iter 5: RMS(Cart)= 0.0000010580 RMS(Int)= 0.0000012679 Iter 6: RMS(Cart)= 0.0000001405 RMS(Int)= 0.0000001489 Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000216 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0044943163 0.0000050000 NO RMS gradient 0.0240756286 0.0001000000 NO MAX gradient 0.0699777273 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1116411727 0.0040000000 NO ........................................................ Max(Bonds) 0.0591 Max(Angles) 5.65 Max(Dihed) 6.40 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0210 -0.050743 -0.0007 2.0203 2. B(O 2,C 0) 1.7612 -0.069978 0.0591 1.8203 0.37 3. B(H 3,C 0) 1.0747 -0.007679 -0.0016 1.0731 4. B(H 4,C 0) 1.0863 -0.002164 -0.0008 1.0855 5. B(H 5,C 0) 1.0757 -0.006349 -0.0033 1.0724 6. B(H 6,O 2) 0.9679 0.000457 -0.0027 0.9652 7. A(Cl 1,C 0,H 3) 105.47 0.025556 4.96 110.42 0.29 8. A(Cl 1,C 0,H 4) 98.29 0.017691 3.00 101.29 9. A(O 2,C 0,H 4) 85.38 -0.002532 -1.62 83.76 10. A(O 2,C 0,H 3) 73.99 -0.029251 -5.65 68.34 0.32 11. A(Cl 1,C 0,H 5) 97.06 0.015691 2.58 99.64 12. A(O 2,C 0,H 5) 80.30 -0.024743 -2.93 77.36 13. A(H 3,C 0,H 5) 122.65 -0.010902 -1.48 121.17 14. A(H 4,C 0,H 5) 118.18 -0.006657 -2.63 115.55 15. A(H 3,C 0,H 4) 109.82 -0.017263 -2.75 107.07 16. A(C 0,O 2,H 6) 96.46 -0.013466 -5.62 90.84 17. D(H 6,O 2,C 0,H 4) 152.44 0.001763 -6.40 146.04 0.36 18. D(H 6,O 2,C 0,H 5) 32.80 0.003312 -6.40 26.40 0.31 19. D(H 6,O 2,C 0,H 3) -95.41 -0.009701 -6.40 -101.81 0.44 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.961145 1.160177 -0.045241 Cl -4.973354 1.141435 -0.225003 O -1.142681 1.237758 -0.022621 H -2.612596 2.157714 0.141526 H -2.825842 0.594446 0.871298 H -2.696584 0.653514 -0.952623 H -1.114968 1.202316 -0.986766 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.595754 2.192417 -0.085493 1 Cl 17.0000 0 35.453 -9.398276 2.157000 -0.425194 2 O 8.0000 0 15.999 -2.159355 2.339024 -0.042747 3 H 1.0000 0 1.008 -4.937091 4.077489 0.267445 4 H 1.0000 0 1.008 -5.340067 1.123339 1.646515 5 H 1.0000 0 1.008 -5.095805 1.234963 -1.800197 6 H 1.0000 0 1.008 -2.106984 2.272047 -1.864718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.020308894668 0.00000000 0.00000000 O 1 2 0 1.820258530245 175.21140651 0.00000000 H 1 2 3 1.073056189357 110.34227486 75.29479507 H 1 2 4 1.085542639239 101.21153541 113.35599266 H 1 2 5 1.072400401059 99.55778967 119.05088065 H 3 1 6 0.965194727645 90.84262421 27.44329298 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.817830516847 0.00000000 0.00000000 O 1 2 0 3.439790115097 175.21140651 0.00000000 H 1 2 3 2.027782324193 110.34227486 75.29479507 H 1 2 4 2.051378294855 101.21153541 113.35599266 H 1 2 5 2.026543063908 99.55778967 119.05088065 H 3 1 6 1.823953701153 90.84262421 27.44329298 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 509 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1589 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 95.675921235666 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.570e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32578 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4654 Time for grid setup = 0.274 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4104 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8833 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20092 Total number of batches ... 319 Average number of points per batch ... 62 Average number of grid points per atom ... 2870 UseSFitting ... on Time for X-Grid setup = 0.272 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4963591413 0.000000000000 0.01301000 0.00059152 0.0269965 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.49768473 -0.0013255853 0.003048 0.003048 0.038829 0.001913 *** Restarting incremental Fock matrix formation *** 2 -575.50125550 -0.0035707763 0.001485 0.006988 0.019401 0.000895 3 -575.50138418 -0.0001286801 0.001690 0.004419 0.010535 0.000559 4 -575.50137115 0.0000130379 0.001699 0.003187 0.006199 0.000345 5 -575.50141516 -0.0000440130 0.000221 0.000497 0.001291 0.000060 6 -575.50141548 -0.0000003196 0.000165 0.000167 0.000545 0.000029 7 -575.50141621 -0.0000007355 0.000024 0.000051 0.000112 0.000006 8 -575.50141621 0.0000000055 0.000031 0.000029 0.000069 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.525419989 Eh New exchange energy = -8.525423923 Eh Exchange energy change after final integration = -0.000003934 Eh Total energy after final integration = -575.501420156 Eh Final COS-X integration done in = 0.829 sec Total Energy : -575.50142016 Eh -15660.18979 eV Last Energy change ... -1.4039e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.501420155957 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.028002866 0.005843042 -0.021405467 2 Cl : 0.039207350 -0.001739497 0.002051046 3 O : -0.064204633 0.005639389 0.000180828 4 H : 0.027940730 -0.020091825 0.008267402 5 H : 0.015055613 0.008353727 -0.000248264 6 H : 0.022580315 0.006309543 0.011254495 7 H : -0.012594673 -0.004301663 -0.000085884 Difference to translation invariance: : -0.0000181637 0.0000127166 0.0000141564 Difference to rotation invariance: : 0.0000094017 0.0001142446 -0.0001392450 Norm of the cartesian gradient ... 0.0968386836 RMS gradient ... 0.0211319332 MAX gradient ... 0.0642046327 ------- TIMINGS ------- Total SCF gradient time ... 2.287 sec One electron gradient .... 0.025 sec ( 1.1%) RI-J Coulomb gradient .... 0.180 sec ( 7.9%) COSX gradient .... 1.089 sec ( 47.6%) XC gradient .... 0.807 sec ( 35.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.501420156 Eh Current gradient norm .... 0.096838684 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.003524005 0.167273539 0.209113957 0.220156606 0.261548842 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00352400 and components: 1. -0.20915137 2. 0.37345009 3. 0.00553881 4. 0.01150410 5. -0.00125726 6. -0.00896589 7. 0.29600773 8. 0.17131903 9. -0.11120136 10. -0.33810645 11. 0.16110371 12. -0.16741805 13. -0.13133002 14. -0.13691096 15. -0.13071215 16. -0.20805331 17. -0.39049810 18. -0.31245775 19. -0.41524377 Lambda that maximizes along the TS mode: 0.01885089 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.03071352 step = 0.03071352 In cycle 2: lambdaN = -0.03127016 step = 0.00055664 In cycle 3: lambdaN = -0.03127030 step = 0.00000013 In cycle 4: lambdaN = -0.03127030 step = 0.00000000 Lambda that minimizes along all other modes: -0.03127030 Calculated stepsize too large ( 0.7601 > 0.3000). Scaled with 0.3947. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0480414136 RMS(Int)= 0.0687890182 Iter 1: RMS(Cart)= 0.0031618729 RMS(Int)= 0.0037149826 Iter 2: RMS(Cart)= 0.0003317459 RMS(Int)= 0.0003735637 Iter 3: RMS(Cart)= 0.0000392610 RMS(Int)= 0.0000475769 Iter 4: RMS(Cart)= 0.0000046071 RMS(Int)= 0.0000052418 Iter 5: RMS(Cart)= 0.0000005481 RMS(Int)= 0.0000006647 Iter 6: RMS(Cart)= 0.0000000652 RMS(Int)= 0.0000000737 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0040725631 0.0000050000 NO RMS gradient 0.0247217012 0.0001000000 NO MAX gradient 0.0766592306 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1184033563 0.0040000000 NO ........................................................ Max(Bonds) 0.0627 Max(Angles) 5.49 Max(Dihed) 6.78 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0203 -0.039219 0.0043 2.0246 2. B(O 2,C 0) 1.8203 -0.076659 0.0627 1.8829 0.37 3. B(H 3,C 0) 1.0731 -0.008166 0.0001 1.0732 4. B(H 4,C 0) 1.0855 -0.002686 -0.0005 1.0851 5. B(H 5,C 0) 1.0724 -0.006929 -0.0021 1.0703 6. B(H 6,O 2) 0.9652 -0.000118 -0.0030 0.9622 7. A(Cl 1,C 0,H 3) 110.34 0.025381 4.59 114.93 0.30 8. A(Cl 1,C 0,H 4) 101.21 0.017945 2.59 103.81 9. A(O 2,C 0,H 4) 83.52 -0.002920 -1.83 81.69 10. A(O 2,C 0,H 3) 68.51 -0.027800 -5.49 63.02 0.34 11. A(Cl 1,C 0,H 5) 99.56 0.015453 2.19 101.75 12. A(O 2,C 0,H 5) 77.54 -0.025021 -1.80 75.73 13. A(H 3,C 0,H 5) 120.42 -0.014641 -3.25 117.17 14. A(H 4,C 0,H 5) 115.94 -0.008795 -3.28 112.66 15. A(H 3,C 0,H 4) 107.28 -0.021218 -1.94 105.34 16. A(C 0,O 2,H 6) 90.84 -0.023278 -4.07 86.77 17. D(H 6,O 2,C 0,H 4) 145.86 0.001836 -6.78 139.08 0.39 18. D(H 6,O 2,C 0,H 5) 27.44 0.003969 -6.78 20.66 0.31 19. D(H 6,O 2,C 0,H 3) -102.67 -0.012651 -6.78 -109.45 0.42 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.993519 1.168182 -0.046849 Cl -5.009135 1.133997 -0.233935 O -1.114879 1.292285 -0.020827 H -2.573520 2.136069 0.149435 H -2.806574 0.586934 0.850153 H -2.682642 0.675756 -0.944857 H -1.146901 1.154137 -0.972549 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.656932 2.207545 -0.088532 1 Cl 17.0000 0 35.453 -9.465893 2.142944 -0.442074 2 O 8.0000 0 15.999 -2.106816 2.442064 -0.039358 3 H 1.0000 0 1.008 -4.863247 4.036585 0.282391 4 H 1.0000 0 1.008 -5.303657 1.109145 1.606556 5 H 1.0000 0 1.008 -5.069458 1.276993 -1.785520 6 H 1.0000 0 1.008 -2.167329 2.181003 -1.837851 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.024568140929 0.00000000 0.00000000 O 1 2 0 1.882914887140 174.68963142 0.00000000 H 1 2 3 1.073187409922 114.94552568 67.21933653 H 1 2 4 1.085085463749 103.81983530 114.50808052 H 1 2 5 1.070301958882 101.76352210 117.96509701 H 3 1 6 0.962228495222 86.77050462 21.45722627 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.825879325817 0.00000000 0.00000000 O 1 2 0 3.558193470178 174.68963142 0.00000000 H 1 2 3 2.028030295124 114.94552568 67.21933653 H 1 2 4 2.050514358385 103.81983530 114.50808052 H 1 2 5 2.022577582887 101.76352210 117.96509701 H 3 1 6 1.818348334224 86.77050462 21.45722627 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 509 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1591 la=0 lb=0: 165 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 94.729906913004 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.623e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32572 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4653 Time for grid setup = 0.229 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4113 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8841 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1263 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20097 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.223 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4947143210 0.000000000000 0.01416808 0.00057243 0.0295869 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.49587403 -0.0011597041 0.003134 0.003134 0.042241 0.001894 *** Restarting incremental Fock matrix formation *** 2 -575.49903111 -0.0031570885 0.001517 0.006965 0.024009 0.000974 3 -575.49917052 -0.0001394108 0.000923 0.003470 0.010682 0.000488 4 -575.49915032 0.0000202027 0.001587 0.002342 0.005121 0.000267 5 -575.49918583 -0.0000355079 0.000284 0.000889 0.001566 0.000071 6 -575.49918608 -0.0000002540 0.000254 0.000383 0.000801 0.000037 7 -575.49918700 -0.0000009187 0.000009 0.000017 0.000036 0.000002 8 -575.49918700 -0.0000000006 0.000010 0.000010 0.000021 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.523067748 Eh New exchange energy = -8.523054228 Eh Exchange energy change after final integration = 0.000013520 Eh Total energy after final integration = -575.499173484 Eh Final COS-X integration done in = 0.799 sec Total Energy : -575.49917348 Eh -15660.12866 eV Last Energy change ... -1.2428e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.499173483998 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.014585484 0.008450190 -0.022271429 2 Cl : 0.028130226 -0.001187947 0.001193817 3 O : -0.063957065 0.004667305 -0.001689418 4 H : 0.026360173 -0.022916286 0.008482988 5 H : 0.016405516 0.009051360 -0.001361246 6 H : 0.023044818 0.007169247 0.013089411 7 H : -0.015414895 -0.005152638 0.002557184 Difference to translation invariance: : -0.0000167117 0.0000812307 0.0000013058 Difference to rotation invariance: : -0.0000402266 0.0000434622 -0.0004302747 Norm of the cartesian gradient ... 0.0914267360 RMS gradient ... 0.0199509494 MAX gradient ... 0.0639570654 ------- TIMINGS ------- Total SCF gradient time ... 2.076 sec One electron gradient .... 0.024 sec ( 1.2%) RI-J Coulomb gradient .... 0.177 sec ( 8.5%) COSX gradient .... 0.990 sec ( 47.7%) XC gradient .... 0.708 sec ( 34.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.499173484 Eh Current gradient norm .... 0.091426736 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.007490734 0.165418502 0.208091353 0.220116735 0.261326897 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00749073 and components: 1. -0.17640982 2. 0.36859793 3. 0.01875719 4. 0.01343988 5. 0.00769788 6. -0.00589551 7. 0.29441877 8. 0.15706471 9. -0.12407535 10. -0.34309215 11. 0.14708441 12. -0.12674339 13. -0.19019337 14. -0.14651859 15. -0.11439516 16. -0.15959722 17. -0.42684599 18. -0.34063834 19. -0.39471709 Lambda that maximizes along the TS mode: 0.01166349 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.02819508 step = 0.02819508 In cycle 2: lambdaN = -0.02857301 step = 0.00037793 In cycle 3: lambdaN = -0.02857306 step = 0.00000005 In cycle 4: lambdaN = -0.02857306 step = 0.00000000 Lambda that minimizes along all other modes: -0.02857306 Calculated stepsize too large ( 0.7065 > 0.3000). Scaled with 0.4247. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0478156465 RMS(Int)= 0.0686366129 Iter 1: RMS(Cart)= 0.0027467680 RMS(Int)= 0.0031348418 Iter 2: RMS(Cart)= 0.0002532639 RMS(Int)= 0.0003262196 Iter 3: RMS(Cart)= 0.0000287825 RMS(Int)= 0.0000342650 Iter 4: RMS(Cart)= 0.0000029912 RMS(Int)= 0.0000038571 Iter 5: RMS(Cart)= 0.0000003385 RMS(Int)= 0.0000004047 Iter 6: RMS(Cart)= 0.0000000357 RMS(Int)= 0.0000000456 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0022466720 0.0000050000 NO RMS gradient 0.0246273839 0.0001000000 NO MAX gradient 0.0792073127 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1273951422 0.0040000000 NO ........................................................ Max(Bonds) 0.0674 Max(Angles) 4.85 Max(Dihed) 7.30 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0246 -0.028098 0.0084 2.0330 2. B(O 2,C 0) 1.8829 -0.079207 0.0674 1.9503 0.37 3. B(H 3,C 0) 1.0732 -0.008811 0.0034 1.0766 4. B(H 4,C 0) 1.0851 -0.003140 0.0002 1.0853 5. B(H 5,C 0) 1.0703 -0.007580 0.0005 1.0708 6. B(H 6,O 2) 0.9622 -0.001278 -0.0016 0.9607 7. A(Cl 1,C 0,H 3) 114.95 0.023598 3.88 118.83 0.29 8. A(Cl 1,C 0,H 4) 103.82 0.017685 1.83 105.65 9. A(O 2,C 0,H 4) 81.49 -0.003091 -1.83 79.66 10. A(O 2,C 0,H 3) 63.10 -0.025379 -4.85 58.25 0.34 11. A(Cl 1,C 0,H 5) 101.76 0.014860 1.51 103.27 12. A(O 2,C 0,H 5) 75.65 -0.024518 -0.48 75.17 13. A(H 3,C 0,H 5) 117.05 -0.016962 -4.23 112.82 14. A(H 4,C 0,H 5) 113.40 -0.010318 -3.18 110.22 15. A(H 3,C 0,H 4) 105.34 -0.022971 -1.15 104.18 16. A(C 0,O 2,H 6) 86.77 -0.028690 -2.07 84.70 17. D(H 6,O 2,C 0,H 4) 138.38 0.001704 -7.30 131.08 0.43 18. D(H 6,O 2,C 0,H 5) 21.46 0.004366 -7.30 14.16 0.34 19. D(H 6,O 2,C 0,H 3) -109.55 -0.014200 -7.30 -116.85 0.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.027649 1.175808 -0.049491 Cl -5.052433 1.125163 -0.224764 O -1.085206 1.348381 -0.019196 H -2.544225 2.117859 0.145277 H -2.791492 0.575120 0.823032 H -2.688180 0.701846 -0.947732 H -1.137984 1.103183 -0.946555 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.721428 2.221955 -0.093525 1 Cl 17.0000 0 35.453 -9.547714 2.126250 -0.424743 2 O 8.0000 0 15.999 -2.050742 2.548071 -0.036275 3 H 1.0000 0 1.008 -4.807889 4.002173 0.274533 4 H 1.0000 0 1.008 -5.275156 1.086819 1.555305 5 H 1.0000 0 1.008 -5.079924 1.326298 -1.790955 6 H 1.0000 0 1.008 -2.150478 2.084713 -1.788729 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.032986540356 0.00000000 0.00000000 O 1 2 0 1.950329492357 174.55113907 0.00000000 H 1 2 3 1.076611875185 118.98669989 57.17497543 H 1 2 4 1.085307815511 105.79759987 116.31147258 H 1 2 5 1.070848300012 103.43762033 116.91679567 H 3 1 6 0.960677851898 84.70434285 14.58130734 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.841787795220 0.00000000 0.00000000 O 1 2 0 3.685588611464 174.55113907 0.00000000 H 1 2 3 2.034501596627 118.98669989 57.17497543 H 1 2 4 2.050934542320 105.79759987 116.31147258 H 1 2 5 2.023610017998 103.43762033 116.91679567 H 3 1 6 1.815418043011 84.70434285 14.58130734 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 508 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1582 la=0 lb=0: 164 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 93.578571850507 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.790e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32584 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4655 Time for grid setup = 0.323 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4115 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8843 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1263 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20095 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.228 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.4963963065 0.000000000000 0.01488504 0.00056847 0.0311287 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.49741478 -0.0010184686 0.003064 0.003064 0.044333 0.001906 *** Restarting incremental Fock matrix formation *** 2 -575.50019969 -0.0027849172 0.001507 0.006698 0.025132 0.000978 3 -575.50033414 -0.0001344492 0.000560 0.002830 0.006246 0.000278 4 -575.50033706 -0.0000029229 0.000590 0.001219 0.001572 0.000079 5 -575.50034107 -0.0000040087 0.000227 0.000335 0.000992 0.000062 6 -575.50034055 0.0000005203 0.000293 0.000266 0.000514 0.000036 7 -575.50034171 -0.0000011585 0.000055 0.000098 0.000232 0.000010 8 -575.50034169 0.0000000196 0.000053 0.000047 0.000132 0.000006 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.520115790 Eh New exchange energy = -8.520081359 Eh Exchange energy change after final integration = 0.000034432 Eh Total energy after final integration = -575.500307310 Eh Final COS-X integration done in = 0.793 sec Total Energy : -575.50030731 Eh -15660.15951 eV Last Energy change ... -5.0106e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.500307310318 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005455094 0.010452549 -0.019993853 2 Cl : 0.017951639 -0.000778774 0.000318395 3 O : -0.059603582 0.002800466 -0.004320375 4 H : 0.023421522 -0.023748580 0.007983249 5 H : 0.016565289 0.009012025 -0.002510748 6 H : 0.022059416 0.006836280 0.013958906 7 H : -0.014946194 -0.004472859 0.004544339 Difference to translation invariance: : -0.0000070043 0.0001011072 -0.0000200873 Difference to rotation invariance: : -0.0000537073 0.0000760870 -0.0005931895 Norm of the cartesian gradient ... 0.0834943499 RMS gradient ... 0.0182199609 MAX gradient ... 0.0596035820 ------- TIMINGS ------- Total SCF gradient time ... 1.969 sec One electron gradient .... 0.017 sec ( 0.9%) RI-J Coulomb gradient .... 0.156 sec ( 7.9%) COSX gradient .... 0.976 sec ( 49.5%) XC gradient .... 0.653 sec ( 33.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.500307310 Eh Current gradient norm .... 0.083494350 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.006998489 0.163241816 0.206844736 0.220133584 0.258867790 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00699849 and components: 1. -0.15059784 2. 0.35810785 3. 0.03688808 4. 0.01808230 5. 0.02240146 6. 0.00294119 7. 0.27505716 8. 0.13149142 9. -0.12073042 10. -0.32648717 11. 0.12597369 12. -0.08709132 13. -0.20985891 14. -0.12536720 15. -0.09668789 16. -0.10139743 17. -0.47096047 18. -0.39435319 19. -0.39064637 Lambda that maximizes along the TS mode: 0.00501989 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.02351498 step = 0.02351498 In cycle 2: lambdaN = -0.02372106 step = 0.00020608 In cycle 3: lambdaN = -0.02372107 step = 0.00000001 In cycle 4: lambdaN = -0.02372107 step = 0.00000000 Lambda that minimizes along all other modes: -0.02372107 Calculated stepsize too large ( 0.6306 > 0.3000). Scaled with 0.4757. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0554672731 RMS(Int)= 0.0684946880 Iter 1: RMS(Cart)= 0.0026095092 RMS(Int)= 0.0030116911 Iter 2: RMS(Cart)= 0.0002458999 RMS(Int)= 0.0003277699 Iter 3: RMS(Cart)= 0.0000276240 RMS(Int)= 0.0000333022 Iter 4: RMS(Cart)= 0.0000028390 RMS(Int)= 0.0000037983 Iter 5: RMS(Cart)= 0.0000003228 RMS(Int)= 0.0000003878 Iter 6: RMS(Cart)= 0.0000000330 RMS(Int)= 0.0000000442 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011338263 0.0000050000 NO RMS gradient 0.0228230814 0.0001000000 NO MAX gradient 0.0743879341 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1427149918 0.0040000000 NO ........................................................ Max(Bonds) 0.0755 Max(Angles) 4.34 Max(Dihed) 8.18 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0330 -0.017887 0.0107 2.0437 2. B(O 2,C 0) 1.9503 -0.074388 0.0755 2.0259 0.36 3. B(H 3,C 0) 1.0766 -0.008834 0.0072 1.0838 4. B(H 4,C 0) 1.0853 -0.003393 0.0014 1.0867 5. B(H 5,C 0) 1.0708 -0.007734 0.0040 1.0748 6. B(H 6,O 2) 0.9607 -0.002435 0.0009 0.9616 7. A(Cl 1,C 0,H 3) 118.99 0.021032 2.88 121.87 0.28 8. A(Cl 1,C 0,H 4) 105.80 0.016590 0.93 106.73 9. A(O 2,C 0,H 4) 79.62 -0.003148 -1.48 78.13 10. A(O 2,C 0,H 3) 58.17 -0.022485 -3.81 54.36 0.33 11. A(Cl 1,C 0,H 5) 103.44 0.013643 0.76 104.20 12. A(O 2,C 0,H 5) 74.72 -0.022872 0.66 75.38 13. A(H 3,C 0,H 5) 113.37 -0.017166 -4.34 109.03 14. A(H 4,C 0,H 5) 111.13 -0.011101 -2.45 108.68 15. A(H 3,C 0,H 4) 103.95 -0.022630 -0.48 103.48 16. A(C 0,O 2,H 6) 84.70 -0.028131 -0.33 84.37 17. D(H 6,O 2,C 0,H 4) 130.04 0.001593 -8.18 121.87 0.47 18. D(H 6,O 2,C 0,H 5) 14.58 0.004836 -7.79 6.79 0.39 19. D(H 6,O 2,C 0,H 3) -116.23 -0.014091 -6.84 -123.07 0.39 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.062770 1.182440 -0.052574 Cl -5.100122 1.115203 -0.198310 O -1.049263 1.402883 -0.016977 H -2.527811 2.107206 0.130035 H -2.784235 0.558242 0.792223 H -2.713121 0.730341 -0.962851 H -1.089849 1.051044 -0.910976 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.787796 2.234488 -0.099350 1 Cl 17.0000 0 35.453 -9.637834 2.107429 -0.374751 2 O 8.0000 0 15.999 -1.982819 2.651065 -0.032082 3 H 1.0000 0 1.008 -4.776870 3.982042 0.245730 4 H 1.0000 0 1.008 -5.261441 1.054925 1.497084 5 H 1.0000 0 1.008 -5.127055 1.380144 -1.819525 6 H 1.0000 0 1.008 -2.059517 1.986185 -1.721495 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.043664719894 0.00000000 0.00000000 O 1 2 0 2.025851012860 174.66615210 0.00000000 H 1 2 3 1.083844400898 122.14996384 44.07909696 H 1 2 4 1.086685485709 106.98157894 118.63293082 H 1 2 5 1.074827268365 104.48165477 116.03436444 H 3 1 6 0.961598975571 84.37020478 6.88335705 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.861966630157 0.00000000 0.00000000 O 1 2 0 3.828303602432 174.66615210 0.00000000 H 1 2 3 2.048169089481 122.14996384 44.07909696 H 1 2 4 2.053537961697 106.98157894 118.63293082 H 1 2 5 2.031129178481 104.48165477 116.03436444 H 3 1 6 1.817158714489 84.37020478 6.88335705 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 508 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1578 la=0 lb=0: 164 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.203398768810 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.019e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32595 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4656 Time for grid setup = 0.237 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4116 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8845 Total number of batches ... 143 Average number of points per batch ... 61 Average number of grid points per atom ... 1264 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20100 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.215 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5014677328 0.000000000000 0.01467784 0.00057063 0.0306520 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50242192 -0.0009541906 0.003198 0.003198 0.043698 0.001907 *** Restarting incremental Fock matrix formation *** 2 -575.50501852 -0.0025966016 0.001369 0.006229 0.023749 0.000931 3 -575.50513287 -0.0001143454 0.001182 0.006001 0.009484 0.000473 4 -575.50510826 0.0000246137 0.001905 0.003368 0.004723 0.000261 5 -575.50514727 -0.0000390180 0.000290 0.000741 0.001343 0.000071 6 -575.50514672 0.0000005572 0.000382 0.000447 0.000705 0.000041 7 -575.50514836 -0.0000016384 0.000030 0.000056 0.000160 0.000009 8 -575.50514835 0.0000000048 0.000032 0.000029 0.000085 0.000005 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.516131058 Eh New exchange energy = -8.516096312 Eh Exchange energy change after final integration = 0.000034746 Eh Total energy after final integration = -575.505113630 Eh Final COS-X integration done in = 0.806 sec Total Energy : -575.50511363 Eh -15660.29030 eV Last Energy change ... -2.5344e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.505113630033 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002306342 0.011302146 -0.015379060 2 Cl : 0.008938830 -0.000750569 -0.000324142 3 O : -0.049899997 0.000893324 -0.005417798 4 H : 0.020152707 -0.021537618 0.006684924 5 H : 0.015588413 0.007788180 -0.003129513 6 H : 0.019634217 0.005371309 0.012925073 7 H : -0.012083964 -0.003030393 0.004716411 Difference to translation invariance: : 0.0000238657 0.0000363787 0.0000758951 Difference to rotation invariance: : 0.0001735660 0.0004179658 -0.0005313717 Norm of the cartesian gradient ... 0.0704081147 RMS gradient ... 0.0153643102 MAX gradient ... 0.0498999973 ------- TIMINGS ------- Total SCF gradient time ... 2.032 sec One electron gradient .... 0.020 sec ( 1.0%) RI-J Coulomb gradient .... 0.164 sec ( 8.1%) COSX gradient .... 0.965 sec ( 47.5%) XC gradient .... 0.713 sec ( 35.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.505113630 Eh Current gradient norm .... 0.070408115 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.000307770 0.159886786 0.205422013 0.220244264 0.255648756 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00030777 and components: 1. -0.14153142 2. 0.37184609 3. 0.05177182 4. 0.02205069 5. 0.03832008 6. 0.01228872 7. 0.23878987 8. 0.10292469 9. -0.10506987 10. -0.29501834 11. 0.10428430 12. -0.05230997 13. -0.19735779 14. -0.08846931 15. -0.06488248 16. -0.04852695 17. -0.50899993 18. -0.44930477 19. -0.37856966 Lambda that maximizes along the TS mode: 0.00031102 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.01686761 step = 0.01686761 In cycle 2: lambdaN = -0.01694660 step = 0.00007899 In cycle 3: lambdaN = -0.01694661 step = 0.00000000 Lambda that minimizes along all other modes: -0.01694661 Calculated stepsize too large ( 1.2618 > 0.3000). Scaled with 0.2378. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0489457790 RMS(Int)= 0.0681703789 Iter 1: RMS(Cart)= 0.0024255388 RMS(Int)= 0.0028153045 Iter 2: RMS(Cart)= 0.0001971986 RMS(Int)= 0.0001891777 Iter 3: RMS(Cart)= 0.0000148241 RMS(Int)= 0.0000182607 Iter 4: RMS(Cart)= 0.0000012861 RMS(Int)= 0.0000012065 Iter 5: RMS(Cart)= 0.0000000944 RMS(Int)= 0.0000001209 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0048063197 0.0000050000 NO RMS gradient 0.0191163119 0.0001000000 NO MAX gradient 0.0618557194 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.0713290800 0.0040000000 NO ........................................................ Max(Bonds) 0.0377 Max(Angles) 4.09 Max(Dihed) 4.09 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0437 -0.008858 0.0377 2.0814 2. B(O 2,C 0) 2.0259 -0.061856 -0.0377 1.9881 0.37 3. B(H 3,C 0) 1.0838 -0.007316 -0.0377 1.0461 4. B(H 4,C 0) 1.0867 -0.002915 -0.0277 1.0590 5. B(H 5,C 0) 1.0748 -0.006805 -0.0377 1.0371 6. B(H 6,O 2) 0.9616 -0.002763 -0.0146 0.9470 7. A(Cl 1,C 0,H 3) 122.15 0.018352 -4.09 118.06 8. A(Cl 1,C 0,H 4) 106.98 0.014365 -4.09 102.89 9. A(O 2,C 0,H 4) 78.12 -0.003568 4.09 82.20 10. A(O 2,C 0,H 3) 54.10 -0.019253 4.09 58.19 0.30 11. A(Cl 1,C 0,H 5) 104.48 0.011691 -4.09 100.39 12. A(O 2,C 0,H 5) 74.77 -0.019745 4.09 78.86 13. A(H 3,C 0,H 5) 109.94 -0.015560 4.09 114.03 14. A(H 4,C 0,H 5) 109.48 -0.011087 4.09 113.56 15. A(H 3,C 0,H 4) 103.45 -0.020304 4.09 107.54 16. A(C 0,O 2,H 6) 84.37 -0.022875 4.09 88.46 17. D(H 6,O 2,C 0,H 4) 121.11 0.001096 4.09 125.20 0.51 18. D(H 6,O 2,C 0,H 5) 6.88 0.004857 4.09 10.97 0.45 19. D(H 6,O 2,C 0,H 3) -122.42 -0.012009 4.09 -118.33 0.38 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.019380 1.173218 -0.048203 Cl -5.095178 1.121884 -0.192074 O -1.042101 1.378990 -0.023953 H -2.560036 2.098289 0.117836 H -2.825634 0.564521 0.796419 H -2.758191 0.720027 -0.943712 H -1.026649 1.090431 -0.925743 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.705802 2.217061 -0.091091 1 Cl 17.0000 0 35.453 -9.628491 2.120054 -0.362967 2 O 8.0000 0 15.999 -1.969286 2.605913 -0.045265 3 H 1.0000 0 1.008 -4.837767 3.965192 0.222678 4 H 1.0000 0 1.008 -5.339675 1.066790 1.505014 5 H 1.0000 0 1.008 -5.212226 1.360654 -1.783358 6 H 1.0000 0 1.008 -1.940086 2.060616 -1.749400 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.081410443567 0.00000000 0.00000000 O 1 2 0 1.988105289524 174.42407184 0.00000000 H 1 2 3 1.046098681481 118.07966682 43.96671618 H 1 2 4 1.058979504417 102.90975712 118.21035649 H 1 2 5 1.037081548752 100.41097344 116.77154094 H 3 1 6 0.946957544322 88.45706072 10.26352639 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.933295710626 0.00000000 0.00000000 O 1 2 0 3.756974522601 174.42407184 0.00000000 H 1 2 3 1.976840017055 118.07966682 43.96671618 H 1 2 4 2.001181244784 102.90975712 118.21035649 H 1 2 5 1.959800105685 100.41097344 116.77154094 H 3 1 6 1.789490419219 88.45706072 10.26352639 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 508 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1571 la=0 lb=0: 164 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.301311553380 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.761e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32595 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4656 Time for grid setup = 0.247 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4116 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8850 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1264 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20115 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2874 UseSFitting ... on Time for X-Grid setup = 0.227 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5051056206 0.000000000000 0.00891252 0.00056274 0.0179429 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50617167 -0.0010660455 0.003295 0.003295 0.024271 0.001755 *** Restarting incremental Fock matrix formation *** 2 -575.50886818 -0.0026965091 0.002332 0.006253 0.011100 0.000608 3 -575.50887895 -0.0000107761 0.003016 0.002788 0.005458 0.000295 4 -575.50898565 -0.0001067026 0.000892 0.002452 0.004361 0.000217 5 -575.50897297 0.0000126878 0.001180 0.001320 0.002735 0.000139 6 -575.50899767 -0.0000247023 0.000197 0.000167 0.000818 0.000033 7 -575.50899784 -0.0000001679 0.000145 0.000071 0.000358 0.000014 8 -575.50899806 -0.0000002207 0.000006 0.000016 0.000024 0.000001 9 -575.50899806 0.0000000000 0.000005 0.000006 0.000011 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.525390400 Eh New exchange energy = -8.525356753 Eh Exchange energy change after final integration = 0.000033647 Eh Total energy after final integration = -575.508964411 Eh Final COS-X integration done in = 0.763 sec Total Energy : -575.50896441 Eh -15660.39508 eV Last Energy change ... -3.7915e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.508964410702 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008409345 0.008972944 -0.021460991 2 Cl : 0.013350180 -0.001496313 -0.000157884 3 O : -0.041982918 -0.001131453 -0.020635307 4 H : 0.012814146 -0.043880202 0.002086803 5 H : 0.008944023 0.017544522 -0.017397331 6 H : 0.007644358 0.017158627 0.036875569 7 H : -0.009187681 0.002862186 0.020636924 Difference to translation invariance: : -0.0000085466 0.0000303106 -0.0000522164 Difference to rotation invariance: : -0.0000774085 -0.0001252807 -0.0003141131 Norm of the cartesian gradient ... 0.0894293590 RMS gradient ... 0.0195150860 MAX gradient ... 0.0438802023 ------- TIMINGS ------- Total SCF gradient time ... 2.004 sec One electron gradient .... 0.021 sec ( 1.0%) RI-J Coulomb gradient .... 0.164 sec ( 8.2%) COSX gradient .... 0.946 sec ( 47.2%) XC gradient .... 0.707 sec ( 35.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.508964411 Eh Current gradient norm .... 0.089429359 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.015439092 0.138621554 0.200663324 0.220283523 0.243613865 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01543909 and components: 1. -0.20897611 2. 0.40041329 3. 0.01175682 4. -0.00276624 5. -0.03421763 6. -0.03927340 7. 0.27624118 8. 0.21407804 9. -0.22816328 10. -0.32066775 11. 0.21862542 12. -0.15899453 13. -0.26986429 14. -0.21348040 15. -0.22880216 16. -0.19509240 17. -0.31876823 18. -0.23642226 19. -0.27697849 Lambda that maximizes along the TS mode: 0.01351184 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.01984604 step = 0.01984604 In cycle 2: lambdaN = -0.01997975 step = 0.00013371 In cycle 3: lambdaN = -0.01997976 step = 0.00000000 Lambda that minimizes along all other modes: -0.01997976 Calculated stepsize too large ( 0.6779 > 0.3000). Scaled with 0.4425. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0465904971 RMS(Int)= 0.0685805173 Iter 1: RMS(Cart)= 0.0023020816 RMS(Int)= 0.0026619196 Iter 2: RMS(Cart)= 0.0001846515 RMS(Int)= 0.0002134000 Iter 3: RMS(Cart)= 0.0000161684 RMS(Int)= 0.0000188222 Iter 4: RMS(Cart)= 0.0000013781 RMS(Int)= 0.0000016771 Iter 5: RMS(Cart)= 0.0000001300 RMS(Int)= 0.0000001484 Iter 6: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000138 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0038507807 0.0000050000 NO RMS gradient 0.0213709501 0.0001000000 NO MAX gradient 0.0507066624 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1327616413 0.0040000000 NO ........................................................ Max(Bonds) 0.0703 Max(Angles) 5.53 Max(Dihed) 7.27 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0814 -0.013267 -0.0118 2.0696 2. B(O 2,C 0) 1.9881 -0.050707 0.0703 2.0584 0.40 3. B(H 3,C 0) 1.0461 -0.032850 0.0172 1.0633 4. B(H 4,C 0) 1.0590 -0.022316 0.0090 1.0680 5. B(H 5,C 0) 1.0371 -0.037416 0.0119 1.0489 6. B(H 6,O 2) 0.9470 -0.020691 0.0028 0.9498 7. A(Cl 1,C 0,H 3) 118.08 0.019856 3.26 121.34 0.28 8. A(Cl 1,C 0,H 4) 102.91 0.013086 2.76 105.67 9. A(O 2,C 0,H 4) 82.40 -0.000847 -3.63 78.77 10. A(O 2,C 0,H 3) 57.98 -0.026755 -3.85 54.13 0.32 11. A(Cl 1,C 0,H 5) 100.41 0.010207 2.80 103.21 12. A(O 2,C 0,H 5) 78.77 -0.013534 -1.36 77.41 13. A(H 3,C 0,H 5) 114.39 -0.012490 -5.53 108.86 0.27 14. A(H 4,C 0,H 5) 113.04 -0.008580 -3.86 109.19 15. A(H 3,C 0,H 4) 107.54 -0.018089 -3.00 104.54 16. A(C 0,O 2,H 6) 88.46 -0.016363 -2.44 86.02 17. D(H 6,O 2,C 0,H 4) 125.67 -0.000104 -7.27 118.40 0.32 18. D(H 6,O 2,C 0,H 5) 10.26 0.005373 -5.66 4.60 19. D(H 6,O 2,C 0,H 3) -118.10 -0.010116 -5.34 -123.44 0.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.064138 1.179888 -0.056896 Cl -5.129659 1.116382 -0.169959 O -1.020267 1.420113 -0.015319 H -2.540292 2.091003 0.104327 H -2.793988 0.552932 0.764433 H -2.753908 0.741569 -0.957961 H -1.024918 1.045473 -0.888055 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.790382 2.229666 -0.107518 1 Cl 17.0000 0 35.453 -9.693651 2.109656 -0.321175 2 O 8.0000 0 15.999 -1.928025 2.683624 -0.028949 3 H 1.0000 0 1.008 -4.800457 3.951423 0.197150 4 H 1.0000 0 1.008 -5.279872 1.044890 1.444569 5 H 1.0000 0 1.008 -5.204131 1.401362 -1.810284 6 H 1.0000 0 1.008 -1.936814 1.975658 -1.678181 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.069587822142 0.00000000 0.00000000 O 1 2 0 2.058359724121 174.68133078 0.00000000 H 1 2 3 1.063267369778 121.75480939 30.00407411 H 1 2 4 1.068005581384 106.04843994 119.89542384 H 1 2 5 1.048944591613 103.61651699 115.73661426 H 3 1 6 0.949760118000 86.01709210 4.40584225 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.910954193947 0.00000000 0.00000000 O 1 2 0 3.889736163682 174.68133078 0.00000000 H 1 2 3 2.009284136016 121.75480939 30.00407411 H 1 2 4 2.018238058316 106.04843994 119.89542384 H 1 2 5 1.982218007806 103.61651699 115.73661426 H 3 1 6 1.794786515941 86.01709210 4.40584225 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1561 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.451036613565 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.004e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32604 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.244 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4115 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8848 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1264 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20094 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.243 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5058108289 0.000000000000 0.01185337 0.00052532 0.0252120 0.7000 1 -575.5066992854 -0.000888456494 0.01056772 0.00052691 0.0195298 0.7000 ***Turning on DIIS*** 2 -575.5074022535 -0.000702968056 0.02662731 0.00148463 0.0144516 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.50917373 -0.0017714768 0.000949 0.000949 0.006814 0.000301 *** Restarting incremental Fock matrix formation *** 4 -575.50920863 -0.0000348966 0.000776 0.003073 0.007364 0.000311 5 -575.50921264 -0.0000040163 0.000896 0.002216 0.005756 0.000232 6 -575.50921867 -0.0000060284 0.000293 0.000853 0.003406 0.000137 7 -575.50922070 -0.0000020322 0.000193 0.000323 0.000702 0.000031 8 -575.50922095 -0.0000002453 0.000100 0.000149 0.000681 0.000026 9 -575.50922107 -0.0000001180 0.000028 0.000039 0.000118 0.000005 10 -575.50922108 -0.0000000111 0.000016 0.000036 0.000088 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.520171580 Eh New exchange energy = -8.520134415 Eh Exchange energy change after final integration = 0.000037165 Eh Total energy after final integration = -575.509183918 Eh Final COS-X integration done in = 0.795 sec Total Energy : -575.50918392 Eh -15660.40105 eV Last Energy change ... -4.6119e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.509183917985 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.010257690 0.008475723 -0.018613340 2 Cl : 0.004939614 -0.001084932 -0.000331743 3 O : -0.039824448 -0.003961720 -0.017551715 4 H : 0.012550672 -0.034504669 0.002435120 5 H : 0.011007670 0.014122649 -0.014005899 6 H : 0.010120421 0.013420791 0.030775498 7 H : -0.009040601 0.003536938 0.017397961 Difference to translation invariance: : 0.0000110182 0.0000047789 0.0001058818 Difference to rotation invariance: : 0.0002646952 0.0004525268 -0.0003782961 Norm of the cartesian gradient ... 0.0771774182 RMS gradient ... 0.0168414934 MAX gradient ... 0.0398244480 ------- TIMINGS ------- Total SCF gradient time ... 2.025 sec One electron gradient .... 0.020 sec ( 1.0%) RI-J Coulomb gradient .... 0.162 sec ( 8.0%) COSX gradient .... 0.949 sec ( 46.9%) XC gradient .... 0.728 sec ( 36.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.509183918 Eh Current gradient norm .... 0.077177418 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.004043905 0.133259554 0.199721387 0.220237052 0.243269918 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00404391 and components: 1. -0.21509010 2. 0.41948246 3. 0.02878953 4. 0.01211624 5. 0.01131790 6. -0.00685365 7. 0.25299564 8. 0.19486764 9. -0.20963562 10. -0.31258202 11. 0.19432649 12. -0.12159124 13. -0.23943768 14. -0.17806381 15. -0.16984065 16. -0.13349905 17. -0.40117548 18. -0.31678849 19. -0.28885343 Lambda that maximizes along the TS mode: 0.00787409 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.01622992 step = 0.01622992 In cycle 2: lambdaN = -0.01631959 step = 0.00008967 In cycle 3: lambdaN = -0.01631959 step = 0.00000000 Lambda that minimizes along all other modes: -0.01631959 Calculated stepsize too large ( 0.7290 > 0.3000). Scaled with 0.4115. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0478923743 RMS(Int)= 0.0685919191 Iter 1: RMS(Cart)= 0.0022481499 RMS(Int)= 0.0027103805 Iter 2: RMS(Cart)= 0.0001893788 RMS(Int)= 0.0002363071 Iter 3: RMS(Cart)= 0.0000176984 RMS(Int)= 0.0000211764 Iter 4: RMS(Cart)= 0.0000015632 RMS(Int)= 0.0000020380 Iter 5: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000001859 Iter 6: RMS(Cart)= 0.0000000137 RMS(Int)= 0.0000000182 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002195073 0.0000050000 NO RMS gradient 0.0186393161 0.0001000000 NO MAX gradient 0.0485764064 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1234626760 0.0040000000 NO ........................................................ Max(Bonds) 0.0653 Max(Angles) 5.14 Max(Dihed) 7.07 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0696 -0.004876 -0.0221 2.0475 2. B(O 2,C 0) 2.0584 -0.048576 0.0653 2.1237 0.42 3. B(H 3,C 0) 1.0633 -0.023022 0.0149 1.0782 4. B(H 4,C 0) 1.0680 -0.016285 0.0085 1.0765 5. B(H 5,C 0) 1.0489 -0.029038 0.0156 1.0645 6. B(H 6,O 2) 0.9498 -0.017328 0.0067 0.9565 7. A(Cl 1,C 0,H 3) 121.75 0.017612 3.27 125.03 0.25 8. A(Cl 1,C 0,H 4) 106.05 0.012336 2.61 108.66 9. A(O 2,C 0,H 4) 78.57 -0.003884 -3.32 75.25 10. A(O 2,C 0,H 3) 53.68 -0.021479 -4.40 49.28 0.31 11. A(Cl 1,C 0,H 5) 103.62 0.010980 2.50 106.12 12. A(O 2,C 0,H 5) 76.85 -0.014227 -0.74 76.11 13. A(H 3,C 0,H 5) 110.04 -0.013698 -5.14 104.89 14. A(H 4,C 0,H 5) 109.91 -0.010528 -3.30 106.60 15. A(H 3,C 0,H 4) 105.18 -0.018218 -2.13 103.05 16. A(C 0,O 2,H 6) 86.02 -0.016941 -1.24 84.78 17. D(H 6,O 2,C 0,H 4) 118.23 -0.000684 -7.07 111.16 0.40 18. D(H 6,O 2,C 0,H 5) 4.41 0.004701 -7.07 -2.67 0.32 19. D(H 6,O 2,C 0,H 3) -123.07 -0.008788 -5.88 -128.96 0.29 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.108540 1.183334 -0.063775 Cl -5.153352 1.113529 -0.141370 O -1.004577 1.466895 -0.008946 H -2.522577 2.075924 0.086129 H -2.769352 0.542015 0.731519 H -2.760882 0.764893 -0.978805 H -1.007889 1.000770 -0.844181 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.874290 2.236178 -0.120517 1 Cl 17.0000 0 35.453 -9.738424 2.104265 -0.267150 2 O 8.0000 0 15.999 -1.898376 2.772030 -0.016905 3 H 1.0000 0 1.008 -4.766979 3.922927 0.162759 4 H 1.0000 0 1.008 -5.233317 1.024260 1.382370 5 H 1.0000 0 1.008 -5.217311 1.445438 -1.849674 6 H 1.0000 0 1.008 -1.904634 1.891181 -1.595272 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.047473771288 0.00000000 0.00000000 O 1 2 0 2.123693358186 174.24057473 0.00000000 H 1 2 3 1.078211749262 125.18687179 15.05875002 H 1 2 4 1.076490317322 108.80599484 121.56681011 H 1 2 5 1.064537528138 106.27098450 115.29520633 H 3 1 6 0.956505465473 84.77640053 357.58697024 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.869164694122 0.00000000 0.00000000 O 1 2 0 4.013198839398 174.24057473 0.00000000 H 1 2 3 2.037524920481 125.18687179 15.05875002 H 1 2 4 2.034271885557 108.80599484 121.56681011 H 1 2 5 2.011684387462 106.27098450 115.29520633 H 3 1 6 1.807533375343 84.77640053 357.58697024 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1562 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.897319132197 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.040e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32606 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.236 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4111 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8832 Total number of batches ... 143 Average number of points per batch ... 61 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20089 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2870 UseSFitting ... on Time for X-Grid setup = 0.752 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5059200771 0.000000000000 0.01200060 0.00054727 0.0255348 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50681493 -0.0008948532 0.002349 0.002349 0.035685 0.001813 *** Restarting incremental Fock matrix formation *** 2 -575.50923892 -0.0024239942 0.001368 0.005522 0.016539 0.000736 3 -575.50933451 -0.0000955836 0.000667 0.003195 0.005614 0.000315 4 -575.50932067 0.0000138391 0.001368 0.002061 0.002720 0.000157 5 -575.50934258 -0.0000219109 0.000254 0.000283 0.001327 0.000076 6 -575.50934253 0.0000000530 0.000195 0.000192 0.000737 0.000040 7 -575.50934358 -0.0000010542 0.000060 0.000145 0.000228 0.000011 8 -575.50934357 0.0000000073 0.000062 0.000076 0.000138 0.000006 9 -575.50934361 -0.0000000351 0.000004 0.000003 0.000007 0.000000 10 -575.50934361 -0.0000000003 0.000003 0.000001 0.000003 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.515536217 Eh New exchange energy = -8.515501497 Eh Exchange energy change after final integration = 0.000034720 Eh Total energy after final integration = -575.509308888 Eh Final COS-X integration done in = 0.759 sec Total Energy : -575.50930889 Eh -15660.40445 eV Last Energy change ... 7.6159e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.509308888390 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008519871 0.010845615 -0.011603927 2 Cl : -0.000963806 -0.000712856 -0.000358321 3 O : -0.037348042 -0.004162590 -0.011488136 4 H : 0.011614544 -0.029122875 0.001671113 5 H : 0.012826805 0.011462378 -0.011520038 6 H : 0.013573954 0.009579277 0.022775907 7 H : -0.008203565 0.002177796 0.010675173 Difference to translation invariance: : 0.0000197611 0.0000667448 0.0001517711 Difference to rotation invariance: : 0.0004518464 0.0008396490 -0.0004509269 Norm of the cartesian gradient ... 0.0653132949 RMS gradient ... 0.0142525294 MAX gradient ... 0.0373480419 ------- TIMINGS ------- Total SCF gradient time ... 2.026 sec One electron gradient .... 0.020 sec ( 1.0%) RI-J Coulomb gradient .... 0.166 sec ( 8.2%) COSX gradient .... 0.931 sec ( 45.9%) XC gradient .... 0.738 sec ( 36.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.509308888 Eh Current gradient norm .... 0.065313295 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.002463297 0.131633075 0.198615469 0.220100935 0.242499770 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00246330 and components: 1. -0.24134455 2. 0.38770556 3. 0.05511049 4. 0.01681823 5. 0.01410285 6. -0.00944780 7. 0.23644233 8. 0.16766127 9. -0.18012790 10. -0.30309849 11. 0.16543327 12. -0.08407714 13. -0.24355463 14. -0.15260736 15. -0.17866341 16. -0.08880469 17. -0.43925464 18. -0.36944211 19. -0.30531133 Lambda that maximizes along the TS mode: 0.00610723 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.01242936 step = 0.01242936 In cycle 2: lambdaN = -0.01247257 step = 0.00004322 In cycle 3: lambdaN = -0.01247257 step = 0.00000000 Lambda that minimizes along all other modes: -0.01247257 Calculated stepsize too large ( 0.7319 > 0.3000). Scaled with 0.4099. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0490552335 RMS(Int)= 0.0684163636 Iter 1: RMS(Cart)= 0.0022327725 RMS(Int)= 0.0026903617 Iter 2: RMS(Cart)= 0.0001941433 RMS(Int)= 0.0002487081 Iter 3: RMS(Cart)= 0.0000184170 RMS(Int)= 0.0000222243 Iter 4: RMS(Cart)= 0.0000017162 RMS(Int)= 0.0000022341 Iter 5: RMS(Cart)= 0.0000001702 RMS(Int)= 0.0000002038 Iter 6: RMS(Cart)= 0.0000000158 RMS(Int)= 0.0000000207 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001249704 0.0000050000 NO RMS gradient 0.0162648911 0.0001000000 NO MAX gradient 0.0454211353 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1229751437 0.0040000000 NO ........................................................ Max(Bonds) 0.0651 Max(Angles) 5.19 Max(Dihed) 7.05 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0475 0.001005 -0.0332 2.0143 2. B(O 2,C 0) 2.1237 -0.045421 0.0651 2.1888 0.39 3. B(H 3,C 0) 1.0782 -0.017578 0.0177 1.0960 4. B(H 4,C 0) 1.0765 -0.011311 0.0071 1.0836 5. B(H 5,C 0) 1.0645 -0.018886 0.0110 1.0755 6. B(H 6,O 2) 0.9565 -0.010337 0.0030 0.9595 7. A(Cl 1,C 0,H 3) 125.19 0.015478 3.18 128.37 8. A(Cl 1,C 0,H 4) 108.81 0.012255 2.09 110.89 9. A(O 2,C 0,H 4) 75.42 -0.005698 -2.69 72.73 10. A(O 2,C 0,H 3) 49.27 -0.017824 -4.54 44.73 0.30 11. A(Cl 1,C 0,H 5) 106.27 0.011323 1.96 108.23 12. A(O 2,C 0,H 5) 75.59 -0.014746 0.01 75.60 13. A(H 3,C 0,H 5) 105.51 -0.014907 -5.19 100.32 14. A(H 4,C 0,H 5) 107.33 -0.011546 -2.81 104.52 15. A(H 3,C 0,H 4) 102.66 -0.017757 -2.51 100.16 16. A(C 0,O 2,H 6) 84.78 -0.015435 -0.39 84.38 17. D(H 6,O 2,C 0,H 4) 110.21 -0.000992 -7.05 103.17 0.44 18. D(H 6,O 2,C 0,H 5) -2.41 0.003809 -7.05 -9.46 0.37 19. D(H 6,O 2,C 0,H 3) -128.26 -0.007188 -6.35 -134.61 0.31 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.153469 1.183060 -0.071364 Cl -5.166174 1.112864 -0.110608 O -0.991032 1.515873 -0.009640 H -2.502101 2.053509 0.067045 H -2.755033 0.532396 0.698089 H -2.780714 0.786342 -0.998950 H -0.978647 0.963316 -0.794002 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.959193 2.235660 -0.134858 1 Cl 17.0000 0 35.453 -9.762655 2.103009 -0.209020 2 O 8.0000 0 15.999 -1.872778 2.864585 -0.018218 3 H 1.0000 0 1.008 -4.728285 3.880569 0.126697 4 H 1.0000 0 1.008 -5.206258 1.006082 1.319197 5 H 1.0000 0 1.008 -5.254788 1.485971 -1.887741 6 H 1.0000 0 1.008 -1.849375 1.820404 -1.500447 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.014311561166 0.00000000 0.00000000 O 1 2 0 2.188769001246 173.23140480 0.00000000 H 1 2 3 1.095955316191 128.60903887 4.09163141 H 1 2 4 1.083592541077 111.11954330 122.67546097 H 1 2 5 1.075521729890 108.46024912 115.26050247 H 3 1 6 0.959528921887 84.38385887 350.59837835 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.806497198994 0.00000000 0.00000000 O 1 2 0 4.136173982771 173.23140480 0.00000000 H 1 2 3 2.071055402616 128.60903887 4.09163141 H 1 2 4 2.047693143395 111.11954330 122.67546097 H 1 2 5 2.032441520573 108.46024912 115.26050247 H 3 1 6 1.813246879943 84.38385887 350.59837835 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1559 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.651950443260 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.078e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32595 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4656 Time for grid setup = 0.244 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4107 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8831 Total number of batches ... 143 Average number of points per batch ... 61 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20095 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.230 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5059117040 0.000000000000 0.01137294 0.00055176 0.0243136 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50682359 -0.0009118821 0.002798 0.002798 0.033781 0.001815 *** Restarting incremental Fock matrix formation *** 2 -575.50929085 -0.0024672607 0.001387 0.005032 0.015216 0.000715 3 -575.50937839 -0.0000875460 0.001247 0.005254 0.005931 0.000432 4 -575.50935128 0.0000271171 0.001896 0.003099 0.003488 0.000266 5 -575.50939527 -0.0000439924 0.000128 0.000274 0.000604 0.000036 6 -575.50939542 -0.0000001538 0.000107 0.000149 0.000317 0.000017 7 -575.50939563 -0.0000002062 0.000013 0.000021 0.000045 0.000002 8 -575.50939563 0.0000000001 0.000011 0.000013 0.000025 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.512677065 Eh New exchange energy = -8.512643498 Eh Exchange energy change after final integration = 0.000033567 Eh Total energy after final integration = -575.509362062 Eh Final COS-X integration done in = 0.829 sec Total Energy : -575.50936206 Eh -15660.40590 eV Last Energy change ... -1.8853e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.509362062326 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004966689 0.010285938 -0.007244588 2 Cl : -0.004845017 -0.000353304 -0.000261213 3 O : -0.034147914 -0.005419565 -0.009550732 4 H : 0.010675149 -0.024326611 0.000868702 5 H : 0.014313034 0.009946890 -0.010145430 6 H : 0.015561822 0.008009529 0.018369611 7 H : -0.006521410 0.001927216 0.007977142 Difference to translation invariance: : 0.0000023530 0.0000700931 0.0000134916 Difference to rotation invariance: : 0.0000639564 0.0005680301 -0.0002861734 Norm of the cartesian gradient ... 0.0579669041 RMS gradient ... 0.0126494155 MAX gradient ... 0.0341479138 ------- TIMINGS ------- Total SCF gradient time ... 2.024 sec One electron gradient .... 0.022 sec ( 1.1%) RI-J Coulomb gradient .... 0.166 sec ( 8.2%) COSX gradient .... 0.961 sec ( 47.5%) XC gradient .... 0.701 sec ( 34.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.509362062 Eh Current gradient norm .... 0.057966904 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.000375828 0.131796745 0.198126871 0.219977264 0.241463928 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00037583 and components: 1. -0.28703034 2. 0.37803631 3. 0.07652978 4. 0.02087741 5. 0.02659930 6. -0.00049507 7. 0.23372076 8. 0.14285388 9. -0.13800302 10. -0.31352800 11. 0.14173551 12. -0.05896793 13. -0.22822505 14. -0.12965671 15. -0.19972330 16. -0.05810853 17. -0.44187775 18. -0.37771586 19. -0.31885656 Lambda that maximizes along the TS mode: 0.00501791 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00972922 step = 0.00972922 In cycle 2: lambdaN = -0.00974957 step = 0.00002036 In cycle 3: lambdaN = -0.00974958 step = 0.00000000 Lambda that minimizes along all other modes: -0.00974958 Calculated stepsize too large ( 0.7971 > 0.3000). Scaled with 0.3764. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0487008273 RMS(Int)= 0.0684234403 Iter 1: RMS(Cart)= 0.0022678452 RMS(Int)= 0.0026246040 Iter 2: RMS(Cart)= 0.0001787476 RMS(Int)= 0.0002312784 Iter 3: RMS(Cart)= 0.0000173664 RMS(Int)= 0.0000195788 Iter 4: RMS(Cart)= 0.0000014619 RMS(Int)= 0.0000018578 Iter 5: RMS(Cart)= 0.0000001391 RMS(Int)= 0.0000001604 Iter 6: RMS(Cart)= 0.0000000123 RMS(Int)= 0.0000000156 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000531739 0.0000050000 NO RMS gradient 0.0144521611 0.0001000000 NO MAX gradient 0.0407501327 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1129097891 0.0040000000 NO ........................................................ Max(Bonds) 0.0597 Max(Angles) 5.36 Max(Dihed) 6.47 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0143 0.004861 -0.0489 1.9654 0.29 2. B(O 2,C 0) 2.1888 -0.040750 0.0597 2.2485 0.38 3. B(H 3,C 0) 1.0960 -0.012876 0.0198 1.1158 4. B(H 4,C 0) 1.0836 -0.007919 0.0063 1.0899 5. B(H 5,C 0) 1.0755 -0.013391 0.0105 1.0860 6. B(H 6,O 2) 0.9595 -0.007730 0.0033 0.9628 7. A(Cl 1,C 0,H 3) 128.61 0.013480 3.61 132.21 8. A(Cl 1,C 0,H 4) 111.12 0.012275 1.80 112.92 9. A(O 2,C 0,H 4) 73.02 -0.007391 -1.96 71.07 10. A(O 2,C 0,H 3) 44.64 -0.014424 -5.36 39.28 0.31 11. A(Cl 1,C 0,H 5) 108.46 0.011352 1.74 110.20 12. A(O 2,C 0,H 5) 74.81 -0.014950 0.31 75.12 13. A(H 3,C 0,H 5) 101.30 -0.015666 -4.93 96.37 14. A(H 4,C 0,H 5) 105.28 -0.011827 -2.50 102.78 15. A(H 3,C 0,H 4) 99.71 -0.017175 -3.33 96.39 16. A(C 0,O 2,H 6) 84.38 -0.012157 -0.09 84.29 17. D(H 6,O 2,C 0,H 4) 102.21 -0.001095 -6.47 95.74 0.44 18. D(H 6,O 2,C 0,H 5) -9.40 0.002631 -6.47 -15.87 0.38 19. D(H 6,O 2,C 0,H 3) -133.72 -0.005751 -6.47 -140.19 0.32 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.198742 1.179700 -0.079004 Cl -5.163186 1.118442 -0.082785 O -0.985097 1.569093 -0.015888 H -2.471732 2.016103 0.050630 H -2.751323 0.524941 0.668662 H -2.806170 0.799509 -1.017494 H -0.950921 0.939572 -0.743551 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.044746 2.229311 -0.149296 1 Cl 17.0000 0 35.453 -9.757008 2.113549 -0.156441 2 O 8.0000 0 15.999 -1.861563 2.965156 -0.030024 3 H 1.0000 0 1.008 -4.670896 3.809883 0.095677 4 H 1.0000 0 1.008 -5.199246 0.991994 1.263588 5 H 1.0000 0 1.008 -5.302892 1.510854 -1.922785 6 H 1.0000 0 1.008 -1.796980 1.775534 -1.405108 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.965402908606 0.00000000 0.00000000 O 1 2 0 2.248518288051 171.67476066 0.00000000 H 1 2 3 1.115759147989 132.44279948 358.54468879 H 1 2 4 1.089908021510 113.13544090 122.87047695 H 1 2 5 1.086011805701 110.40970217 115.50643138 H 3 1 6 0.962786660034 84.28956323 344.24460210 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.714073240077 0.00000000 0.00000000 O 1 2 0 4.249083771529 171.67476066 0.00000000 H 1 2 3 2.108479221117 132.44279948 358.54468879 H 1 2 4 2.059627671817 113.13544090 122.87047695 H 1 2 5 2.052264890980 110.40970217 115.50643138 H 3 1 6 1.819403112857 84.28956323 344.24460210 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1558 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.887189506552 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.106e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32601 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4657 Time for grid setup = 0.228 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4100 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8817 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1260 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20099 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.230 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5049756633 0.000000000000 0.00969300 0.00056977 0.0211614 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.50597125 -0.0009955890 0.002582 0.002582 0.028785 0.001859 *** Restarting incremental Fock matrix formation *** 2 -575.50867502 -0.0027037637 0.001571 0.004357 0.012039 0.000669 3 -575.50877225 -0.0000972366 0.001199 0.005970 0.005609 0.000406 4 -575.50874753 0.0000247214 0.001879 0.003646 0.003412 0.000249 5 -575.50878905 -0.0000415186 0.000122 0.000311 0.000563 0.000030 6 -575.50878916 -0.0000001062 0.000138 0.000181 0.000345 0.000015 7 -575.50878939 -0.0000002377 0.000027 0.000034 0.000150 0.000007 8 -575.50878940 -0.0000000017 0.000024 0.000016 0.000071 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.511558321 Eh New exchange energy = -8.511537346 Eh Exchange energy change after final integration = 0.000020975 Eh Total energy after final integration = -575.508768434 Eh Final COS-X integration done in = 0.892 sec Total Energy : -575.50876843 Eh -15660.38975 eV Last Energy change ... -1.4139e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.508768434163 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000795403 0.010781364 -0.003166362 2 Cl : -0.005924041 0.000151173 -0.000158374 3 O : -0.031918002 -0.006180299 -0.007479056 4 H : 0.008104436 -0.022226773 0.000422381 5 H : 0.015991629 0.009682003 -0.009286106 6 H : 0.017553624 0.007073427 0.014374079 7 H : -0.004593402 0.000729035 0.005281565 Difference to translation invariance: : 0.0000096470 0.0000099303 -0.0000118725 Difference to rotation invariance: : -0.0001126194 0.0002502694 -0.0001968213 Norm of the cartesian gradient ... 0.0537105913 RMS gradient ... 0.0117206119 MAX gradient ... 0.0319180020 ------- TIMINGS ------- Total SCF gradient time ... 2.420 sec One electron gradient .... 0.027 sec ( 1.1%) RI-J Coulomb gradient .... 0.187 sec ( 7.7%) COSX gradient .... 1.195 sec ( 49.4%) XC gradient .... 0.820 sec ( 33.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.508768434 Eh Current gradient norm .... 0.053710591 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.000553914 0.132105563 0.197874886 0.219825209 0.240660681 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00055391 and components: 1. -0.33323378 2. 0.35627514 3. 0.11603781 4. 0.02223149 5. 0.02476887 6. -0.00275881 7. 0.24916420 8. 0.11849549 9. -0.08260264 10. -0.35744733 11. 0.11980325 12. -0.03470916 13. -0.21970769 14. -0.11688573 15. -0.23099981 16. -0.04404374 17. -0.42005395 18. -0.34665029 19. -0.32760280 Lambda that maximizes along the TS mode: 0.00466511 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00809652 step = 0.00809652 In cycle 2: lambdaN = -0.00810820 step = 0.00001167 In cycle 3: lambdaN = -0.00810820 step = 0.00000000 Lambda that minimizes along all other modes: -0.00810820 Calculated stepsize too large ( 0.8281 > 0.3000). Scaled with 0.3623. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0536944900 RMS(Int)= 0.0685146486 Iter 1: RMS(Cart)= 0.0025819901 RMS(Int)= 0.0028043239 Iter 2: RMS(Cart)= 0.0001988341 RMS(Int)= 0.0002402488 Iter 3: RMS(Cart)= 0.0000200667 RMS(Int)= 0.0000204342 Iter 4: RMS(Cart)= 0.0000016182 RMS(Int)= 0.0000019182 Iter 5: RMS(Cart)= 0.0000001514 RMS(Int)= 0.0000001560 Iter 6: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000154 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0005936282 0.0000050000 NO RMS gradient 0.0132277570 0.0001000000 NO MAX gradient 0.0369460318 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1086862712 0.0040000000 NO ........................................................ Max(Bonds) 0.0575 Max(Angles) 6.16 Max(Dihed) 6.23 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9654 0.005919 -0.0559 1.9095 0.33 2. B(O 2,C 0) 2.2485 -0.036946 0.0575 2.3060 0.36 3. B(H 3,C 0) 1.1158 -0.011338 0.0256 1.1414 4. B(H 4,C 0) 1.0899 -0.005623 0.0053 1.0952 5. B(H 5,C 0) 1.0860 -0.008548 0.0074 1.0934 6. B(H 6,O 2) 0.9628 -0.004652 0.0014 0.9642 7. A(Cl 1,C 0,H 3) 132.44 0.011736 3.83 136.27 8. A(Cl 1,C 0,H 4) 113.14 0.012576 1.18 114.32 9. A(O 2,C 0,H 4) 71.38 -0.009603 -0.62 70.76 10. A(O 2,C 0,H 3) 39.24 -0.010817 -6.16 33.07 0.36 11. A(Cl 1,C 0,H 5) 110.41 0.011435 1.20 111.61 12. A(O 2,C 0,H 5) 74.28 -0.015430 0.80 75.08 13. A(H 3,C 0,H 5) 97.31 -0.016244 -4.40 92.92 14. A(H 4,C 0,H 5) 103.54 -0.011583 -2.18 101.36 15. A(H 3,C 0,H 4) 95.92 -0.017227 -3.80 92.12 16. A(C 0,O 2,H 6) 84.29 -0.008598 -0.01 84.28 17. D(H 6,O 2,C 0,H 4) 94.83 -0.000617 -6.23 88.60 0.42 18. D(H 6,O 2,C 0,H 5) -15.76 0.001281 -6.23 -21.98 0.35 19. D(H 6,O 2,C 0,H 3) -139.39 -0.004986 -6.23 -145.61 0.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.241988 1.173040 -0.086560 Cl -5.150831 1.131852 -0.056959 O -0.982303 1.629172 -0.026942 H -2.428148 1.964355 0.032851 H -2.760589 0.513318 0.643114 H -2.841166 0.803177 -1.034183 H -0.922145 0.932445 -0.690752 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.126469 2.216725 -0.163575 1 Cl 17.0000 0 35.453 -9.733660 2.138891 -0.107637 2 O 8.0000 0 15.999 -1.856284 3.078688 -0.050912 3 H 1.0000 0 1.008 -4.588535 3.712094 0.062079 4 H 1.0000 0 1.008 -5.216757 0.970030 1.215310 5 H 1.0000 0 1.008 -5.369026 1.517785 -1.954323 6 H 1.0000 0 1.008 -1.742601 1.762066 -1.305331 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.909516859483 0.00000000 0.00000000 O 1 2 0 2.306032585461 169.55251991 0.00000000 H 1 2 3 1.141391294645 136.56086979 356.60212880 H 1 2 4 1.095172718400 114.58782751 122.57520939 H 1 2 5 1.093364875648 111.87631305 115.82289763 H 3 1 6 0.964204600010 84.28450080 338.40935536 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.608463912528 0.00000000 0.00000000 O 1 2 0 4.357770042419 169.55251991 0.00000000 H 1 2 3 2.156916958520 136.56086979 356.60212880 H 1 2 4 2.069576507119 114.58782751 122.57520939 H 1 2 5 2.066160179423 111.87631305 115.82289763 H 3 1 6 1.822082631086 84.28450080 338.40935536 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1561 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.409000549375 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.121e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32603 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.229 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4097 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 585 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8812 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1259 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20092 Total number of batches ... 317 Average number of points per batch ... 63 Average number of grid points per atom ... 2870 UseSFitting ... on Time for X-Grid setup = 0.233 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5039822428 0.000000000000 0.00901705 0.00060661 0.0202315 0.7000 1 -575.5051460845 -0.001163841723 0.00833594 0.00059064 0.0157960 0.7000 ***Turning on DIIS*** 2 -575.5060719695 -0.000925885023 0.02258811 0.00161374 0.0117660 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.50840952 -0.0023375477 0.001362 0.001362 0.004770 0.000278 *** Restarting incremental Fock matrix formation *** 4 -575.50844581 -0.0000362883 0.000898 0.004511 0.004127 0.000299 5 -575.50843559 0.0000102164 0.001316 0.001795 0.003607 0.000184 6 -575.50846038 -0.0000247880 0.000124 0.000282 0.000676 0.000038 7 -575.50846038 0.0000000010 0.000180 0.000187 0.000349 0.000018 8 -575.50846076 -0.0000003828 0.000024 0.000040 0.000125 0.000007 9 -575.50846076 -0.0000000019 0.000018 0.000023 0.000056 0.000003 10 -575.50846077 -0.0000000101 0.000003 0.000003 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.512182238 Eh New exchange energy = -8.512178377 Eh Exchange energy change after final integration = 0.000003861 Eh Total energy after final integration = -575.508456910 Eh Final COS-X integration done in = 0.810 sec Total Energy : -575.50845691 Eh -15660.38127 eV Last Energy change ... 8.4810e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.508456909743 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.004357303 0.011277885 -0.000496496 2 Cl : -0.003867692 0.000802792 -0.000153397 3 O : -0.028572547 -0.007736291 -0.006650357 4 H : 0.003223197 -0.021739722 -0.000014322 5 H : 0.017583064 0.010063880 -0.008853395 6 H : 0.018663427 0.007017421 0.012110058 7 H : -0.002680932 0.000348352 0.004030563 Difference to translation invariance: : -0.0000087864 0.0000343174 -0.0000273458 Difference to rotation invariance: : -0.0002365334 0.0000891779 -0.0003046015 Norm of the cartesian gradient ... 0.0512067059 RMS gradient ... 0.0111742193 MAX gradient ... 0.0285725466 ------- TIMINGS ------- Total SCF gradient time ... 2.121 sec One electron gradient .... 0.021 sec ( 1.0%) RI-J Coulomb gradient .... 0.173 sec ( 8.2%) COSX gradient .... 1.011 sec ( 47.7%) XC gradient .... 0.743 sec ( 35.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.508456910 Eh Current gradient norm .... 0.051206706 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.000465123 0.132048723 0.197770012 0.219709273 0.240007358 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00046512 and components: 1. 0.33045893 2. -0.34022321 3. -0.17887578 4. -0.02061035 5. -0.02327722 6. 0.00225110 7. -0.26108385 8. -0.08127659 9. 0.01142213 10. 0.40798648 11. -0.08806402 12. -0.00715966 13. 0.20351355 14. 0.09100369 15. 0.23219402 16. 0.03728229 17. 0.41165931 18. 0.32433858 19. 0.33653207 Lambda that maximizes along the TS mode: 0.00248348 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00727903 step = 0.00727903 In cycle 2: lambdaN = -0.00728816 step = 0.00000913 In cycle 3: lambdaN = -0.00728816 step = 0.00000000 Lambda that minimizes along all other modes: -0.00728816 Calculated stepsize too large ( 0.8247 > 0.3000). Scaled with 0.3638. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0602016776 RMS(Int)= 0.0684475295 Iter 1: RMS(Cart)= 0.0030813865 RMS(Int)= 0.0031227071 Iter 2: RMS(Cart)= 0.0002447022 RMS(Int)= 0.0002632611 Iter 3: RMS(Cart)= 0.0000232228 RMS(Int)= 0.0000225364 Iter 4: RMS(Cart)= 0.0000020088 RMS(Int)= 0.0000025238 Iter 5: RMS(Cart)= 0.0000002178 RMS(Int)= 0.0000001974 Iter 6: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000184 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0003115244 0.0000050000 NO RMS gradient 0.0122678950 0.0001000000 NO MAX gradient 0.0321467151 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1091343205 0.0040000000 NO ........................................................ Max(Bonds) 0.0578 Max(Angles) 6.25 Max(Dihed) 6.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9095 0.003846 -0.0519 1.8576 0.33 2. B(O 2,C 0) 2.3060 -0.032147 0.0578 2.3638 0.34 3. B(H 3,C 0) 1.1414 -0.012782 0.0372 1.1786 4. B(H 4,C 0) 1.0952 -0.004226 0.0041 1.0993 5. B(H 5,C 0) 1.0934 -0.006024 0.0057 1.0990 6. B(H 6,O 2) 0.9642 -0.003211 0.0009 0.9651 7. A(Cl 1,C 0,H 3) 136.56 0.010004 4.00 140.56 0.26 8. A(Cl 1,C 0,H 4) 114.59 0.013032 0.34 114.93 9. A(O 2,C 0,H 4) 70.80 -0.012258 0.97 71.77 10. A(O 2,C 0,H 3) 33.01 -0.006744 -6.25 26.76 0.41 11. A(Cl 1,C 0,H 5) 111.88 0.011327 0.50 112.37 12. A(O 2,C 0,H 5) 74.34 -0.016044 1.68 76.02 13. A(H 3,C 0,H 5) 93.66 -0.016504 -3.88 89.78 14. A(H 4,C 0,H 5) 102.27 -0.010904 -1.70 100.57 15. A(H 3,C 0,H 4) 91.98 -0.017242 -3.67 88.31 16. A(C 0,O 2,H 6) 84.28 -0.005063 -0.05 84.23 17. D(H 6,O 2,C 0,H 4) 87.76 0.000087 -6.25 81.51 0.41 18. D(H 6,O 2,C 0,H 5) -21.59 -0.000134 -6.25 -27.84 0.32 19. D(H 6,O 2,C 0,H 3) -145.17 -0.004233 -6.25 -151.42 0.34 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.281149 1.165527 -0.093347 Cl -5.137629 1.148453 -0.031971 O -0.977929 1.694692 -0.041997 H -2.370207 1.905747 0.012817 H -2.783399 0.494874 0.621448 H -2.886470 0.800050 -1.051735 H -0.890386 0.938017 -0.634646 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.200474 2.202527 -0.176400 1 Cl 17.0000 0 35.453 -9.708713 2.170261 -0.060416 2 O 8.0000 0 15.999 -1.848019 3.202504 -0.079362 3 H 1.0000 0 1.008 -4.479041 3.601340 0.024221 4 H 1.0000 0 1.008 -5.259863 0.935176 1.174366 5 H 1.0000 0 1.008 -5.454637 1.511876 -1.987490 6 H 1.0000 0 1.008 -1.682586 1.772596 -1.199308 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.857572784218 0.00000000 0.00000000 O 1 2 0 2.363783980466 167.19890645 0.00000000 H 1 2 3 1.178564023716 140.82934539 356.46121620 H 1 2 4 1.099301037121 115.17784457 122.18133511 H 1 2 5 1.099023184091 112.62286592 115.92285571 H 3 1 6 0.965118736879 84.23372777 332.70359113 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.510303835998 0.00000000 0.00000000 O 1 2 0 4.466904362830 167.19890645 0.00000000 H 1 2 3 2.227163236116 140.82934539 356.46121620 H 1 2 4 2.077377898894 115.17784457 122.18133511 H 1 2 5 2.076852832762 112.62286592 115.92285571 H 3 1 6 1.823810099416 84.23372777 332.70359113 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1561 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.916575330755 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.127e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32608 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.230 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4110 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8824 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1261 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20095 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.225 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5041250880 0.000000000000 0.00970285 0.00064860 0.0214988 0.7000 1 -575.5054626198 -0.001337531793 0.00905885 0.00062781 0.0165973 0.7000 ***Turning on DIIS*** 2 -575.5065253211 -0.001062701272 0.02378113 0.00170413 0.0122198 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.50921505 -0.0026897327 0.001607 0.001607 0.003159 0.000262 *** Restarting incremental Fock matrix formation *** 4 -575.50926119 -0.0000461364 0.000779 0.003751 0.003679 0.000290 5 -575.50926038 0.0000008100 0.001208 0.001132 0.002662 0.000151 6 -575.50927540 -0.0000150187 0.000165 0.000379 0.000672 0.000049 7 -575.50927578 -0.0000003801 0.000150 0.000186 0.000346 0.000017 8 -575.50927601 -0.0000002275 0.000045 0.000056 0.000154 0.000010 9 -575.50927602 -0.0000000114 0.000022 0.000029 0.000070 0.000004 10 -575.50927603 -0.0000000140 0.000005 0.000007 0.000023 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.513386741 Eh New exchange energy = -8.513383316 Eh Exchange energy change after final integration = 0.000003426 Eh Total energy after final integration = -575.509272607 Eh Final COS-X integration done in = 0.765 sec Total Energy : -575.50927261 Eh -15660.40347 eV Last Energy change ... -1.0350e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.509272607246 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.012122014 0.011415234 0.001835092 2 Cl : 0.001358771 0.001226219 -0.000394262 3 O : -0.022093243 -0.008668335 -0.005435378 4 H : -0.003375807 -0.021850271 -0.000796284 5 H : 0.018561451 0.010493568 -0.008484785 6 H : 0.018925223 0.007047851 0.010300303 7 H : -0.001265037 0.000318985 0.002947566 Difference to translation invariance: : -0.0000106556 -0.0000167495 -0.0000277487 Difference to rotation invariance: : -0.0002296324 -0.0001162112 -0.0000393762 Norm of the cartesian gradient ... 0.0491664482 RMS gradient ... 0.0107289986 MAX gradient ... 0.0220932431 ------- TIMINGS ------- Total SCF gradient time ... 2.042 sec One electron gradient .... 0.022 sec ( 1.1%) RI-J Coulomb gradient .... 0.161 sec ( 7.9%) COSX gradient .... 0.940 sec ( 46.0%) XC gradient .... 0.754 sec ( 36.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.509272607 Eh Current gradient norm .... 0.049166448 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.000314130 0.131641634 0.197727494 0.219651091 0.239291101 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00031413 and components: 1. 0.26557839 2. -0.32727752 3. -0.27390665 4. -0.01829573 5. -0.02096545 6. 0.00215200 7. -0.26174628 8. -0.03175662 9. -0.05948798 10. 0.42909091 11. -0.04585299 12. -0.05327963 13. 0.17174125 14. 0.05234784 15. 0.19811355 16. 0.02753818 17. 0.42035312 18. 0.32856627 19. 0.35712730 Lambda that maximizes along the TS mode: 0.00196980 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00697405 step = 0.00697405 In cycle 2: lambdaN = -0.00698337 step = 0.00000932 In cycle 3: lambdaN = -0.00698337 step = 0.00000000 Lambda that minimizes along all other modes: -0.00698337 Calculated stepsize too large ( 0.9123 > 0.3000). Scaled with 0.3289. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0525385464 RMS(Int)= 0.0683473882 Iter 1: RMS(Cart)= 0.0030782561 RMS(Int)= 0.0032058241 Iter 2: RMS(Cart)= 0.0002441119 RMS(Int)= 0.0002342225 Iter 3: RMS(Cart)= 0.0000243748 RMS(Int)= 0.0000232122 Iter 4: RMS(Cart)= 0.0000017894 RMS(Int)= 0.0000021476 Iter 5: RMS(Cart)= 0.0000002156 RMS(Int)= 0.0000001928 Iter 6: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000184 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008156975 0.0000050000 NO RMS gradient 0.0113403035 0.0001000000 NO MAX gradient 0.0246752626 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.0986562850 0.0040000000 NO ........................................................ Max(Bonds) 0.0522 Max(Angles) 5.65 Max(Dihed) 5.65 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.8576 -0.001384 0.0522 1.9098 0.27 2. B(O 2,C 0) 2.3638 -0.024675 -0.0522 2.3116 0.33 3. B(H 3,C 0) 1.1786 -0.016404 -0.0456 1.1329 0.27 4. B(H 4,C 0) 1.0993 -0.003509 -0.0035 1.0958 5. B(H 5,C 0) 1.0990 -0.004532 -0.0034 1.0956 6. B(H 6,O 2) 0.9651 -0.002189 0.0012 0.9663 7. A(Cl 1,C 0,H 3) 140.83 0.008737 -5.65 135.18 0.26 8. A(Cl 1,C 0,H 4) 115.18 0.013105 -1.81 113.37 9. A(O 2,C 0,H 4) 71.41 -0.014790 -0.01 71.40 10. A(O 2,C 0,H 3) 26.40 -0.002766 5.65 32.06 0.43 11. A(Cl 1,C 0,H 5) 112.62 0.010761 -2.05 110.58 12. A(O 2,C 0,H 5) 75.14 -0.016447 0.34 75.48 13. A(H 3,C 0,H 5) 90.56 -0.016341 3.67 94.24 14. A(H 4,C 0,H 5) 101.63 -0.009719 1.08 102.70 15. A(H 3,C 0,H 4) 88.55 -0.016931 4.87 93.42 16. A(C 0,O 2,H 6) 84.23 -0.002402 1.06 85.29 17. D(H 6,O 2,C 0,H 4) 80.72 0.000738 5.65 86.37 0.42 18. D(H 6,O 2,C 0,H 5) -27.30 -0.001315 5.65 -21.64 0.33 19. D(H 6,O 2,C 0,H 3) -151.18 -0.002983 5.65 -145.52 0.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.239810 1.168690 -0.086586 Cl -5.149128 1.150040 -0.048963 O -0.978829 1.645921 -0.026526 H -2.432695 1.955729 0.025961 H -2.773583 0.495637 0.641718 H -2.859041 0.788456 -1.040970 H -0.894083 0.942886 -0.684064 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.122354 2.208505 -0.163624 1 Cl 17.0000 0 35.453 -9.730441 2.173260 -0.092527 2 O 8.0000 0 15.999 -1.849719 3.110341 -0.050127 3 H 1.0000 0 1.008 -4.597128 3.695793 0.049059 4 H 1.0000 0 1.008 -5.241313 0.936618 1.212671 5 H 1.0000 0 1.008 -5.402805 1.489966 -1.967148 6 H 1.0000 0 1.008 -1.689573 1.781796 -1.292693 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.909779441523 0.00000000 0.00000000 O 1 2 0 2.311577322994 168.34432778 0.00000000 H 1 2 3 1.132930410656 135.81295039 356.41801171 H 1 2 4 1.095807514920 113.97070641 123.21508991 H 1 2 5 1.095633000319 111.17517171 115.34038239 H 3 1 6 0.966331402570 85.29066512 338.01826223 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.608960120672 0.00000000 0.00000000 O 1 2 0 4.368248077842 168.34432778 0.00000000 H 1 2 3 2.140928204931 135.81295039 356.41801171 H 1 2 4 2.070776098692 113.97070641 123.21508991 H 1 2 5 2.070446313889 111.17517171 115.34038239 H 3 1 6 1.826101705465 85.29066512 338.01826223 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1560 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.314959239622 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.127e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32603 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.256 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4102 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8818 Total number of batches ... 140 Average number of points per batch ... 62 Average number of grid points per atom ... 1260 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20096 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.226 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5056341625 0.000000000000 0.00952624 0.00062654 0.0192914 0.7000 1 -575.5068812834 -0.001247120873 0.00904092 0.00060020 0.0149769 0.7000 ***Turning on DIIS*** 2 -575.5078536964 -0.000972413018 0.02411569 0.00161093 0.0109616 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51029561 -0.0024419117 0.001548 0.001548 0.003731 0.000278 *** Restarting incremental Fock matrix formation *** 4 -575.51033411 -0.0000385019 0.001163 0.005835 0.006403 0.000401 5 -575.51028942 0.0000446948 0.002300 0.003133 0.004433 0.000262 6 -575.51035694 -0.0000675254 0.000080 0.000158 0.000207 0.000016 7 -575.51035703 -0.0000000903 0.000045 0.000039 0.000088 0.000006 8 -575.51035706 -0.0000000339 0.000015 0.000022 0.000061 0.000003 9 -575.51035707 -0.0000000035 0.000010 0.000008 0.000031 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.512464755 Eh New exchange energy = -8.512461968 Eh Exchange energy change after final integration = 0.000002787 Eh Total energy after final integration = -575.510354283 Eh Final COS-X integration done in = 0.735 sec Total Energy : -575.51035428 Eh -15660.43290 eV Last Energy change ... -2.2341e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.510354283203 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002034216 0.015579961 0.001480115 2 Cl : -0.003201068 0.000794107 -0.000238989 3 O : -0.027994219 -0.006066610 -0.005317409 4 H : 0.000877224 -0.023958403 -0.000714463 5 H : 0.016811008 0.008591175 -0.008314710 6 H : 0.017699815 0.005886997 0.010115294 7 H : -0.002160642 -0.000790687 0.002982226 Difference to translation invariance: : -0.0000020982 0.0000365415 -0.0000079372 Difference to rotation invariance: : -0.0001983144 0.0001621894 -0.0002400509 Norm of the cartesian gradient ... 0.0507349759 RMS gradient ... 0.0110712794 MAX gradient ... 0.0279942193 ------- TIMINGS ------- Total SCF gradient time ... 2.225 sec One electron gradient .... 0.017 sec ( 0.8%) RI-J Coulomb gradient .... 0.160 sec ( 7.2%) COSX gradient .... 1.132 sec ( 50.9%) XC gradient .... 0.752 sec ( 33.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.510354283 Eh Current gradient norm .... 0.050734976 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.001321339 0.129289116 0.197795645 0.218772224 0.238769509 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00132134 and components: 1. 0.26544901 2. -0.30271954 3. -0.29531732 4. -0.01927834 5. -0.01997072 6. 0.00368391 7. -0.29926747 8. -0.05812261 9. 0.00184185 10. 0.41387413 11. -0.07325601 12. 0.00712792 13. 0.22657858 14. 0.07522742 15. 0.26132961 16. 0.07357022 17. 0.36360724 18. 0.31218437 19. 0.34623341 Lambda that maximizes along the TS mode: 0.00390340 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00694752 step = 0.00694752 In cycle 2: lambdaN = -0.00695595 step = 0.00000843 In cycle 3: lambdaN = -0.00695595 step = 0.00000000 Lambda that minimizes along all other modes: -0.00695595 Calculated stepsize too large ( 0.9455 > 0.3000). Scaled with 0.3173. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0533134277 RMS(Int)= 0.0678949219 Iter 1: RMS(Cart)= 0.0033113861 RMS(Int)= 0.0031326933 Iter 2: RMS(Cart)= 0.0002486071 RMS(Int)= 0.0002693342 Iter 3: RMS(Cart)= 0.0000253182 RMS(Int)= 0.0000217986 Iter 4: RMS(Cart)= 0.0000023746 RMS(Int)= 0.0000026815 Iter 5: RMS(Cart)= 0.0000002211 RMS(Int)= 0.0000001964 Iter 6: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000227 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010816760 0.0000050000 NO RMS gradient 0.0118541594 0.0001000000 NO MAX gradient 0.0309675187 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.0951873381 0.0040000000 NO ........................................................ Max(Bonds) 0.0504 Max(Angles) 5.45 Max(Dihed) 5.45 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9098 0.003188 -0.0488 1.8610 0.27 2. B(O 2,C 0) 2.3116 -0.030968 0.0504 2.3619 0.30 3. B(H 3,C 0) 1.1329 -0.016096 0.0504 1.1833 0.30 4. B(H 4,C 0) 1.0958 -0.003647 0.0041 1.0999 5. B(H 5,C 0) 1.0956 -0.004698 0.0048 1.1005 6. B(H 6,O 2) 0.9663 -0.001654 -0.0002 0.9662 7. A(Cl 1,C 0,H 3) 135.81 0.009696 5.45 141.27 0.30 8. A(Cl 1,C 0,H 4) 113.97 0.012643 0.25 114.22 9. A(O 2,C 0,H 4) 72.14 -0.010954 0.97 73.11 10. A(O 2,C 0,H 3) 32.56 -0.007993 -5.45 27.11 0.41 11. A(Cl 1,C 0,H 5) 111.18 0.010519 0.63 111.81 12. A(O 2,C 0,H 5) 75.78 -0.014310 1.12 76.90 13. A(H 3,C 0,H 5) 94.59 -0.015722 -5.04 89.56 14. A(H 4,C 0,H 5) 102.59 -0.010277 -1.61 100.98 15. A(H 3,C 0,H 4) 93.30 -0.016272 -5.21 88.09 0.26 16. A(C 0,O 2,H 6) 85.29 -0.004268 -1.11 84.19 17. D(H 6,O 2,C 0,H 4) 86.55 -0.001026 -5.45 81.10 0.36 18. D(H 6,O 2,C 0,H 5) -21.98 0.000251 -5.45 -27.44 0.31 19. D(H 6,O 2,C 0,H 3) -145.37 -0.003677 -5.45 -150.82 0.35 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.278500 1.168867 -0.092257 Cl -5.138399 1.144967 -0.031980 O -0.977093 1.697690 -0.040573 H -2.358475 1.905984 0.009793 H -2.791833 0.490860 0.624210 H -2.892579 0.798166 -1.053847 H -0.890290 0.940826 -0.634776 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.195468 2.208838 -0.174340 1 Cl 17.0000 0 35.453 -9.710167 2.163674 -0.060433 2 O 8.0000 0 15.999 -1.846438 3.208168 -0.076672 3 H 1.0000 0 1.008 -4.456873 3.601788 0.018506 4 H 1.0000 0 1.008 -5.275799 0.927592 1.179586 5 H 1.0000 0 1.008 -5.466183 1.508315 -1.991482 6 H 1.0000 0 1.008 -1.682405 1.777904 -1.199552 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.861028540229 0.00000000 0.00000000 O 1 2 0 2.361948292900 167.40690392 0.00000000 H 1 2 3 1.183301384180 141.46623317 356.11317492 H 1 2 4 1.099937505330 114.40402766 122.76075663 H 1 2 5 1.100458990265 111.99056422 115.31640753 H 3 1 5 0.966154152680 84.18542750 80.68946487 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.516834268445 0.00000000 0.00000000 O 1 2 0 4.463435416064 167.40690392 0.00000000 H 1 2 3 2.236115549990 141.46623317 356.11317492 H 1 2 4 2.078580649503 114.40402766 122.76075663 H 1 2 5 2.079566113213 111.99056422 115.31640753 H 3 1 5 1.825766751716 84.18542750 80.68946487 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 507 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1561 la=0 lb=0: 163 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.844960632079 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.135e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32609 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.283 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4108 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8824 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1261 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20099 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.262 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5050330758 0.000000000000 0.01103080 0.00066234 0.0200331 0.7000 1 -575.5063656497 -0.001332573882 0.01043801 0.00063080 0.0157218 0.7000 ***Turning on DIIS*** 2 -575.5074184809 -0.001052831170 0.02755992 0.00168793 0.0116323 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51008030 -0.0026618151 0.001715 0.001715 0.003500 0.000246 *** Restarting incremental Fock matrix formation *** 4 -575.51012379 -0.0000434906 0.000759 0.003649 0.003782 0.000299 5 -575.51011608 0.0000077085 0.001459 0.001145 0.002444 0.000153 6 -575.51013857 -0.0000224911 0.000107 0.000188 0.000325 0.000028 7 -575.51013875 -0.0000001838 0.000057 0.000067 0.000186 0.000009 8 -575.51013882 -0.0000000704 0.000009 0.000015 0.000039 0.000002 9 -575.51013882 0.0000000006 0.000006 0.000006 0.000015 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.513014275 Eh New exchange energy = -8.513009555 Eh Exchange energy change after final integration = 0.000004720 Eh Total energy after final integration = -575.510134103 Eh Final COS-X integration done in = 0.971 sec Total Energy : -575.51013410 Eh -15660.42691 eV Last Energy change ... -4.7771e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.510134103497 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.010882345 0.012376368 0.002361424 2 Cl : 0.001362148 0.000915554 -0.000370841 3 O : -0.021823184 -0.007979381 -0.004632228 4 H : -0.004142327 -0.021148307 -0.001050468 5 H : 0.018050132 0.009631125 -0.007714785 6 H : 0.018537269 0.006752165 0.009129668 7 H : -0.001107716 -0.000564485 0.002257801 Difference to translation invariance: : -0.0000060240 -0.0000169606 -0.0000194300 Difference to rotation invariance: : -0.0002009711 -0.0000891344 -0.0000610143 Norm of the cartesian gradient ... 0.0475836115 RMS gradient ... 0.0103835953 MAX gradient ... 0.0218231840 ------- TIMINGS ------- Total SCF gradient time ... 2.504 sec One electron gradient .... 0.035 sec ( 1.4%) RI-J Coulomb gradient .... 0.207 sec ( 8.3%) COSX gradient .... 1.207 sec ( 48.2%) XC gradient .... 0.823 sec ( 32.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.510134103 Eh Current gradient norm .... 0.047583612 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.003239572 0.129402441 0.197804938 0.218791110 0.238771268 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00323957 and components: 1. 0.24770540 2. -0.28853483 3. -0.32549697 4. -0.01929770 5. -0.02265165 6. 0.00561461 7. -0.33530460 8. -0.02570138 9. -0.03388642 10. 0.44979127 11. -0.04669632 12. -0.01906366 13. 0.21340128 14. 0.06010523 15. 0.23943421 16. 0.08137337 17. 0.35739359 18. 0.29509875 19. 0.31861205 Lambda that maximizes along the TS mode: 0.00011230 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00679056 step = 0.00679056 In cycle 2: lambdaN = -0.00679956 step = 0.00000900 In cycle 3: lambdaN = -0.00679956 step = 0.00000000 Lambda that minimizes along all other modes: -0.00679956 The final length of the internal step .... 0.2550 Converting the step to cartesian space: Initial RMS(Int)= 0.0584970205 Transforming coordinates: Iter 0: RMS(Cart)= 0.0710621028 RMS(Int)= 0.0565189885 Iter 1: RMS(Cart)= 0.0024010373 RMS(Int)= 0.0021811749 Iter 2: RMS(Cart)= 0.0001481087 RMS(Int)= 0.0001636961 Iter 3: RMS(Cart)= 0.0000103318 RMS(Int)= 0.0000110295 Iter 4: RMS(Cart)= 0.0000008848 RMS(Int)= 0.0000007846 Iter 5: RMS(Cart)= 0.0000000487 RMS(Int)= 0.0000000687 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0002201797 0.0000050000 NO RMS gradient 0.0110316336 0.0001000000 NO MAX gradient 0.0243017015 0.0003000000 NO RMS step 0.0584970205 0.0020000000 NO MAX step 0.1069867334 0.0040000000 NO ........................................................ Max(Bonds) 0.0566 Max(Angles) 4.64 Max(Dihed) 5.83 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.8610 -0.001386 0.0055 1.8665 2. B(O 2,C 0) 2.3619 -0.024302 0.0566 2.4186 0.29 3. B(H 3,C 0) 1.1833 -0.016486 0.0526 1.2359 0.33 4. B(H 4,C 0) 1.0999 -0.002971 0.0012 1.1011 5. B(H 5,C 0) 1.1005 -0.003753 0.0031 1.1036 6. B(H 6,O 2) 0.9662 -0.001059 0.0006 0.9668 7. A(Cl 1,C 0,H 3) 141.47 0.009029 0.78 142.25 0.34 8. A(Cl 1,C 0,H 4) 114.40 0.012139 -3.08 111.32 9. A(O 2,C 0,H 4) 72.10 -0.014744 4.15 76.25 10. A(O 2,C 0,H 3) 25.98 -0.001677 -3.69 22.29 0.45 11. A(Cl 1,C 0,H 5) 111.99 0.010065 -2.74 109.25 12. A(O 2,C 0,H 5) 75.69 -0.016346 4.64 80.33 13. A(H 3,C 0,H 5) 90.72 -0.015823 -1.82 88.89 14. A(H 4,C 0,H 5) 101.91 -0.009176 -0.70 101.21 15. A(H 3,C 0,H 4) 89.07 -0.016025 -0.24 88.83 16. A(C 0,O 2,H 6) 84.19 -0.002308 0.61 84.80 17. D(H 6,O 2,C 0,H 4) 80.69 0.000598 -5.83 74.86 0.36 18. D(H 6,O 2,C 0,H 5) -27.14 -0.001543 -4.52 -31.66 0.30 19. D(H 6,O 2,C 0,H 3) -150.71 -0.002629 -3.78 -154.49 0.32 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.294206 1.158600 -0.096432 Cl -5.158436 1.167749 -0.004377 O -0.952705 1.762678 -0.052684 H -2.292592 1.878135 -0.015643 H -2.841847 0.443820 0.608543 H -2.959773 0.771182 -1.074151 H -0.827611 0.965196 -0.584687 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.225147 2.189437 -0.182230 1 Cl 17.0000 0 35.453 -9.748031 2.206725 -0.008271 2 O 8.0000 0 15.999 -1.800352 3.330978 -0.099558 3 H 1.0000 0 1.008 -4.332371 3.549160 -0.029561 4 H 1.0000 0 1.008 -5.370312 0.838699 1.149980 5 H 1.0000 0 1.008 -5.593161 1.457323 -2.029851 6 H 1.0000 0 1.008 -1.563958 1.823956 -1.104898 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.866523940577 0.00000000 0.00000000 O 1 2 0 2.418563233630 164.75949983 0.00000000 H 1 2 3 1.235915541965 143.45115933 355.68141543 H 1 2 4 1.101149163615 112.45195185 124.27394231 H 1 2 5 1.103572771513 110.37041474 113.66550905 H 3 1 2 0.966774615756 84.79537407 198.71893887 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.527219070098 0.00000000 0.00000000 O 1 2 0 4.570422149132 164.75949983 0.00000000 H 1 2 3 2.335541898971 143.45115933 355.68141543 H 1 2 4 2.080870351830 112.45195185 124.27394231 H 1 2 5 2.085450307011 110.37041474 113.66550905 H 3 1 2 1.826939257006 84.79537407 198.71893887 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 506 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1554 la=0 lb=0: 162 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.988599469411 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.174e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32607 Total number of batches ... 512 Average number of points per batch ... 63 Average number of grid points per atom ... 4658 Time for grid setup = 0.266 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4112 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8845 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1264 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20111 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2873 UseSFitting ... on Time for X-Grid setup = 0.285 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5125200375 0.000000000000 0.00838609 0.00056436 0.0188498 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.51348461 -0.0009645768 0.003036 0.003036 0.025282 0.001799 *** Restarting incremental Fock matrix formation *** 2 -575.51606297 -0.0025783520 0.001873 0.004476 0.006604 0.000525 3 -575.51612996 -0.0000669918 0.001613 0.003541 0.005241 0.000371 4 -575.51614933 -0.0000193742 0.000985 0.002074 0.003511 0.000225 5 -575.51616566 -0.0000163228 0.000219 0.000388 0.001196 0.000053 6 -575.51616549 0.0000001699 0.000256 0.000261 0.000608 0.000032 7 -575.51616657 -0.0000010831 0.000022 0.000036 0.000126 0.000005 8 -575.51616657 -0.0000000055 0.000019 0.000020 0.000060 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.510928656 Eh New exchange energy = -8.510929920 Eh Exchange energy change after final integration = -0.000001264 Eh Total energy after final integration = -575.516167843 Eh Final COS-X integration done in = 0.892 sec Total Energy : -575.51616784 Eh -15660.59110 eV Last Energy change ... -4.8757e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.516167842617 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.012828391 0.008312996 0.003927844 2 Cl : -0.000597689 0.000960585 -0.000272207 3 O : -0.011247549 -0.007506484 -0.003271069 4 H : -0.007156086 -0.015009264 -0.002049850 5 H : 0.015802864 0.007772469 -0.007160684 6 H : 0.016092575 0.005610857 0.006964004 7 H : -0.000110414 -0.000232297 0.001842101 Difference to translation invariance: : -0.0000446898 -0.0000911397 -0.0000198614 Difference to rotation invariance: : -0.0001428110 -0.0002917834 0.0004316859 Norm of the cartesian gradient ... 0.0377958496 RMS gradient ... 0.0082477306 MAX gradient ... 0.0160925752 ------- TIMINGS ------- Total SCF gradient time ... 2.388 sec One electron gradient .... 0.026 sec ( 1.1%) RI-J Coulomb gradient .... 0.185 sec ( 7.8%) COSX gradient .... 1.185 sec ( 49.6%) XC gradient .... 0.802 sec ( 33.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.516167843 Eh Current gradient norm .... 0.037795850 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: 0.006662049 0.093535053 0.197721483 0.215463926 0.235232155 Hessian has 0 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00666205 and components: 1. 0.14055955 2. -0.33846961 3. -0.42662520 4. -0.03094243 5. -0.03638229 6. -0.00128404 7. -0.25035268 8. 0.06788887 9. -0.20613340 10. 0.46500094 11. 0.03265280 12. -0.16430625 13. 0.00881134 14. -0.02907166 15. 0.03614183 16. 0.01100947 17. 0.40422261 18. 0.28894678 19. 0.27944257 Lambda that maximizes along the TS mode: 0.01984071 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00587227 step = 0.00587227 In cycle 2: lambdaN = -0.00588695 step = 0.00001469 In cycle 3: lambdaN = -0.00588695 step = 0.00000000 Lambda that minimizes along all other modes: -0.00588695 Calculated stepsize too large ( 0.8718 > 0.3000). Scaled with 0.3441. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0698426614 RMS(Int)= 0.0677280200 Iter 1: RMS(Cart)= 0.0037456976 RMS(Int)= 0.0037565577 Iter 2: RMS(Cart)= 0.0003113223 RMS(Int)= 0.0002909714 Iter 3: RMS(Cart)= 0.0000321560 RMS(Int)= 0.0000290247 Iter 4: RMS(Cart)= 0.0000030282 RMS(Int)= 0.0000038412 Iter 5: RMS(Cart)= 0.0000004767 RMS(Int)= 0.0000004502 Iter 6: RMS(Cart)= 0.0000000671 RMS(Int)= 0.0000000588 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060337391 0.0000050000 NO RMS gradient 0.0087732763 0.0001000000 NO MAX gradient 0.0153203565 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1032310738 0.0040000000 NO ........................................................ Max(Bonds) 0.0546 Max(Angles) 5.91 Max(Dihed) 5.91 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.8665 0.000582 0.0459 1.9124 2. B(O 2,C 0) 2.4186 -0.012936 -0.0546 2.3639 0.34 3. B(H 3,C 0) 1.2359 -0.014660 -0.0546 1.1813 0.43 4. B(H 4,C 0) 1.1011 -0.003136 -0.0071 1.0941 5. B(H 5,C 0) 1.1036 -0.003272 -0.0079 1.0957 6. B(H 6,O 2) 0.9668 -0.000848 0.0002 0.9670 7. A(Cl 1,C 0,H 3) 143.45 0.006780 -5.91 137.54 0.25 8. A(Cl 1,C 0,H 4) 112.45 0.010099 0.37 112.82 9. A(O 2,C 0,H 4) 75.69 -0.015059 -3.46 72.23 10. A(O 2,C 0,H 3) 21.38 0.003486 5.91 27.29 0.47 11. A(Cl 1,C 0,H 5) 110.37 0.008009 -0.45 109.92 12. A(O 2,C 0,H 5) 79.07 -0.015320 -2.27 76.79 13. A(H 3,C 0,H 5) 90.96 -0.012913 0.93 91.88 14. A(H 4,C 0,H 5) 102.41 -0.007445 -0.49 101.91 15. A(H 3,C 0,H 4) 90.18 -0.012121 2.25 92.43 16. A(C 0,O 2,H 6) 84.80 -0.000365 0.96 85.76 17. D(H 6,O 2,C 0,H 4) 74.45 -0.000585 5.91 80.36 0.40 18. D(H 6,O 2,C 0,H 5) -31.52 -0.001672 5.91 -25.61 0.29 19. D(H 6,O 2,C 0,H 3) -154.21 -0.000695 5.91 -148.30 0.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.264634 1.161655 -0.088469 Cl -5.176042 1.159629 -0.026584 O -0.962185 1.694581 -0.034524 H -2.374677 1.933194 0.001785 H -2.797652 0.469106 0.618136 H -2.903069 0.780068 -1.049780 H -0.848912 0.949127 -0.639993 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.169264 2.195210 -0.167182 1 Cl 17.0000 0 35.453 -9.781302 2.191380 -0.050237 2 O 8.0000 0 15.999 -1.818266 3.202294 -0.065241 3 H 1.0000 0 1.008 -4.487489 3.653207 0.003372 4 H 1.0000 0 1.008 -5.286796 0.886482 1.168107 5 H 1.0000 0 1.008 -5.486005 1.474116 -1.983797 6 H 1.0000 0 1.008 -1.604211 1.793590 -1.209412 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.912410696182 0.00000000 0.00000000 O 1 2 0 2.363935702772 166.65044292 0.00000000 H 1 2 3 1.181288011636 138.69472346 355.17031291 H 1 2 4 1.094068813788 113.89340451 125.07367898 H 1 2 5 1.095653491133 110.96817810 114.22327625 H 3 1 5 0.967018863982 85.75704715 80.66760718 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.613932471367 0.00000000 0.00000000 O 1 2 0 4.467191076437 166.65044292 0.00000000 H 1 2 3 2.232310827276 138.69472346 355.17031291 H 1 2 4 2.067490429724 113.89340451 125.07367898 H 1 2 5 2.070485035916 110.96817810 114.22327625 H 3 1 5 1.827400819261 85.75704715 80.66760718 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 506 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1553 la=0 lb=0: 162 shell pairs la=1 lb=0: 191 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.570335761342 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.161e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32615 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4659 Time for grid setup = 0.266 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4109 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8833 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1262 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20103 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2872 UseSFitting ... on Time for X-Grid setup = 0.246 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5070403609 0.000000000000 0.01091509 0.00068169 0.0215404 0.7000 1 -575.5085311516 -0.001490790734 0.01040880 0.00065252 0.0164200 0.7000 ***Turning on DIIS*** 2 -575.5096967052 -0.001165553647 0.02772303 0.00175328 0.0119437 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51263740 -0.0029406995 0.001730 0.001730 0.003779 0.000281 *** Restarting incremental Fock matrix formation *** 4 -575.51268484 -0.0000474311 0.001215 0.006090 0.005858 0.000411 5 -575.51264991 0.0000349275 0.002418 0.002727 0.004004 0.000235 6 -575.51270984 -0.0000599339 0.000087 0.000130 0.000161 0.000013 7 -575.51270992 -0.0000000823 0.000044 0.000034 0.000069 0.000005 8 -575.51270995 -0.0000000277 0.000013 0.000021 0.000050 0.000003 9 -575.51270995 -0.0000000023 0.000011 0.000010 0.000028 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.509789643 Eh New exchange energy = -8.509796693 Eh Exchange energy change after final integration = -0.000007049 Eh Total energy after final integration = -575.512717006 Eh Final COS-X integration done in = 0.938 sec Total Energy : -575.51271701 Eh -15660.49719 eV Last Energy change ... -1.8753e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.512717005576 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007004062 0.004748929 0.002806778 2 Cl : -0.007159135 0.001597129 -0.000076491 3 O : -0.019991573 -0.007229291 -0.004440624 4 H : 0.001073081 -0.014074964 -0.001400285 5 H : 0.016346873 0.009360513 -0.010966923 6 H : 0.017248771 0.006474454 0.011559345 7 H : -0.000508803 -0.000851576 0.002502948 Difference to translation invariance: : 0.0000051517 0.0000251945 -0.0000152505 Difference to rotation invariance: : -0.0002047577 -0.0000097405 -0.0000961012 Norm of the cartesian gradient ... 0.0419711517 RMS gradient ... 0.0091588562 MAX gradient ... 0.0199915732 ------- TIMINGS ------- Total SCF gradient time ... 2.370 sec One electron gradient .... 0.025 sec ( 1.0%) RI-J Coulomb gradient .... 0.187 sec ( 7.9%) COSX gradient .... 1.108 sec ( 46.8%) XC gradient .... 0.840 sec ( 35.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.512717006 Eh Current gradient norm .... 0.041971152 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.004055678 0.091309472 0.197723206 0.214401764 0.235082931 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00405568 and components: 1. 0.21633394 2. -0.29725418 3. -0.40989290 4. -0.01761049 5. -0.01859519 6. 0.00195123 7. -0.27751188 8. 0.05576022 9. -0.14845822 10. 0.43576334 11. 0.01637789 12. -0.10807952 13. 0.08574548 14. -0.01184277 15. 0.11957005 16. 0.06711129 17. 0.37730540 18. 0.30800324 19. 0.35867513 Lambda that maximizes along the TS mode: 0.00782977 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00756076 step = 0.00756076 In cycle 2: lambdaN = -0.00759055 step = 0.00002979 In cycle 3: lambdaN = -0.00759055 step = 0.00000000 Lambda that minimizes along all other modes: -0.00759055 Calculated stepsize too large ( 0.8005 > 0.3000). Scaled with 0.3748. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0560327561 RMS(Int)= 0.0682118306 Iter 1: RMS(Cart)= 0.0037903506 RMS(Int)= 0.0037535682 Iter 2: RMS(Cart)= 0.0002931608 RMS(Int)= 0.0002909681 Iter 3: RMS(Cart)= 0.0000308015 RMS(Int)= 0.0000292447 Iter 4: RMS(Cart)= 0.0000025575 RMS(Int)= 0.0000030593 Iter 5: RMS(Cart)= 0.0000002907 RMS(Int)= 0.0000002511 Iter 6: RMS(Cart)= 0.0000000257 RMS(Int)= 0.0000000282 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0034508370 0.0000050000 NO RMS gradient 0.0101187913 0.0001000000 NO MAX gradient 0.0218349578 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1124254045 0.0040000000 NO ........................................................ Max(Bonds) 0.0595 Max(Angles) 6.44 Max(Dihed) 6.44 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9124 0.007152 0.0478 1.9602 2. B(O 2,C 0) 2.3639 -0.021835 -0.0386 2.3253 0.30 3. B(H 3,C 0) 1.1813 -0.008494 -0.0595 1.1218 0.41 4. B(H 4,C 0) 1.0941 -0.006028 -0.0013 1.0927 5. B(H 5,C 0) 1.0957 -0.006705 -0.0007 1.0949 6. B(H 6,O 2) 0.9670 -0.000972 0.0010 0.9680 7. A(Cl 1,C 0,H 3) 138.69 0.006820 -6.37 132.32 0.28 8. A(Cl 1,C 0,H 4) 113.89 0.012785 -0.72 113.17 9. A(O 2,C 0,H 4) 73.28 -0.013788 -0.67 72.61 10. A(O 2,C 0,H 3) 28.02 -0.000994 6.44 34.46 0.44 11. A(Cl 1,C 0,H 5) 110.97 0.009863 -1.30 109.67 12. A(O 2,C 0,H 5) 77.12 -0.015699 0.28 77.41 13. A(H 3,C 0,H 5) 92.63 -0.014638 2.24 94.87 14. A(H 4,C 0,H 5) 101.85 -0.010653 0.14 101.99 15. A(H 3,C 0,H 4) 92.44 -0.013484 3.66 96.10 16. A(C 0,O 2,H 6) 85.76 -0.001287 2.09 87.85 17. D(H 6,O 2,C 0,H 4) 80.67 -0.001933 5.98 86.65 0.38 18. D(H 6,O 2,C 0,H 5) -26.11 -0.000819 4.98 -21.13 0.31 19. D(H 6,O 2,C 0,H 3) -148.10 -0.001631 6.44 -141.66 0.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.232811 1.161419 -0.081716 Cl -5.192435 1.170064 -0.036482 O -0.958627 1.641746 -0.014475 H -2.460506 1.970457 0.004456 H -2.776373 0.474437 0.635059 H -2.875413 0.774004 -1.041414 H -0.831005 0.955233 -0.684857 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.109128 2.194763 -0.154422 1 Cl 17.0000 0 35.453 -9.812280 2.211101 -0.068940 2 O 8.0000 0 15.999 -1.811543 3.102450 -0.027354 3 H 1.0000 0 1.008 -4.649682 3.723624 0.008421 4 H 1.0000 0 1.008 -5.246584 0.896557 1.200087 5 H 1.0000 0 1.008 -5.433743 1.462655 -1.967988 6 H 1.0000 0 1.008 -1.570372 1.805128 -1.294193 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.960164614916 0.00000000 0.00000000 O 1 2 0 2.325327331487 167.46339147 0.00000000 H 1 2 3 1.121795052106 133.10294091 353.57391830 H 1 2 4 1.092724095944 113.90535546 126.00016973 H 1 2 5 1.094917345225 110.37195285 114.63289649 H 3 1 5 0.967987484465 87.84624447 86.52344495 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.704174299594 0.00000000 0.00000000 O 1 2 0 4.394231828231 167.46339147 0.00000000 H 1 2 3 2.119885426869 133.10294091 353.57391830 H 1 2 4 2.064949281271 113.90535546 126.00016973 H 1 2 5 2.069093921756 110.37195285 114.63289649 H 3 1 5 1.829231246703 87.84624447 86.52344495 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1546 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.938455382054 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.149e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32613 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4659 Time for grid setup = 0.272 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4105 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 586 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8830 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1261 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20098 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2871 UseSFitting ... on Time for X-Grid setup = 0.278 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5075204117 0.000000000000 0.01104583 0.00068145 0.0217805 0.7000 1 -575.5089659701 -0.001445558461 0.01056765 0.00064174 0.0167381 0.7000 ***Turning on DIIS*** 2 -575.5100753046 -0.001109334454 0.02836513 0.00169438 0.0120998 0.0000 3 -575.5128420396 -0.002766735043 0.00405557 0.00028864 0.0034374 0.0000 4 -575.5128807396 -0.000038699938 0.00246190 0.00015476 0.0039350 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -575.51290645 -0.0000257090 0.000267 0.000267 0.001923 0.000119 *** Restarting incremental Fock matrix formation *** 6 -575.51291093 -0.0000044845 0.000126 0.000576 0.000630 0.000049 7 -575.51291049 0.0000004435 0.000267 0.000480 0.000455 0.000028 8 -575.51291123 -0.0000007439 0.000053 0.000053 0.000183 0.000012 9 -575.51291123 0.0000000022 0.000045 0.000031 0.000115 0.000006 10 -575.51291127 -0.0000000426 0.000008 0.000020 0.000038 0.000002 11 -575.51291127 -0.0000000001 0.000010 0.000011 0.000025 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -8.509100679 Eh New exchange energy = -8.509099325 Eh Exchange energy change after final integration = 0.000001354 Eh Total energy after final integration = -575.512909921 Eh Final COS-X integration done in = 0.867 sec Total Energy : -575.51290992 Eh -15660.50244 eV Last Energy change ... -8.7914e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4176e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.512909920566 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.3 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000898692 0.013916344 0.004942910 2 Cl : -0.010066088 0.001215806 -0.000127260 3 O : -0.022922496 -0.003871166 -0.004100950 4 H : 0.002520731 -0.023058414 -0.003332755 5 H : 0.015893437 0.007180561 -0.010684623 6 H : 0.017240173 0.005734920 0.010461301 7 H : -0.001733384 -0.001075114 0.002876886 Difference to translation invariance: : 0.0000336813 0.0000429375 0.0000355096 Difference to rotation invariance: : -0.0000520941 0.0001962655 -0.0002442548 Norm of the cartesian gradient ... 0.0479419764 RMS gradient ... 0.0104617969 MAX gradient ... 0.0230584141 ------- TIMINGS ------- Total SCF gradient time ... 2.739 sec One electron gradient .... 0.034 sec ( 1.3%) RI-J Coulomb gradient .... 0.247 sec ( 9.0%) COSX gradient .... 1.336 sec ( 48.8%) XC gradient .... 0.927 sec ( 33.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.512909921 Eh Current gradient norm .... 0.047941976 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.009704466 0.086202675 0.198316968 0.214179945 0.235314689 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00970447 and components: 1. 0.24909067 2. -0.23965351 3. -0.30874911 4. -0.01993997 5. -0.01762782 6. 0.00957848 7. -0.34305337 8. -0.00373486 9. -0.07429993 10. 0.46522283 11. -0.03648030 12. -0.02049542 13. 0.17661217 14. 0.04735903 15. 0.22841153 16. 0.14615407 17. 0.34659283 18. 0.28358602 19. 0.36807001 Lambda that maximizes along the TS mode: 0.00071339 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00923521 step = 0.00923521 In cycle 2: lambdaN = -0.00929284 step = 0.00005763 In cycle 3: lambdaN = -0.00929284 step = 0.00000000 Lambda that minimizes along all other modes: -0.00929284 Calculated stepsize too large ( 0.3654 > 0.3000). Scaled with 0.8210. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0785404331 RMS(Int)= 0.0677354802 Iter 1: RMS(Cart)= 0.0032240738 RMS(Int)= 0.0029949697 Iter 2: RMS(Cart)= 0.0002564073 RMS(Int)= 0.0002750151 Iter 3: RMS(Cart)= 0.0000200098 RMS(Int)= 0.0000226018 Iter 4: RMS(Cart)= 0.0000018490 RMS(Int)= 0.0000022423 Iter 5: RMS(Cart)= 0.0000001780 RMS(Int)= 0.0000002004 Iter 6: RMS(Cart)= 0.0000000160 RMS(Int)= 0.0000000206 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001929150 0.0000050000 NO RMS gradient 0.0112082053 0.0001000000 NO MAX gradient 0.0251824199 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1200763962 0.0040000000 NO ........................................................ Max(Bonds) 0.0635 Max(Angles) 5.34 Max(Dihed) 6.83 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9602 0.010070 -0.0082 1.9520 2. B(O 2,C 0) 2.3253 -0.025182 0.0573 2.3826 3. B(H 3,C 0) 1.1218 -0.015159 0.0635 1.1853 0.31 4. B(H 4,C 0) 1.0927 -0.004885 0.0043 1.0971 5. B(H 5,C 0) 1.0949 -0.005566 0.0058 1.1007 6. B(H 6,O 2) 0.9680 -0.001453 0.0008 0.9688 7. A(Cl 1,C 0,H 3) 133.10 0.008930 1.22 134.32 0.34 8. A(Cl 1,C 0,H 4) 113.91 0.013537 -4.11 109.79 9. A(O 2,C 0,H 4) 72.69 -0.009466 5.34 78.02 10. A(O 2,C 0,H 3) 34.46 -0.010171 -4.04 30.42 0.47 11. A(Cl 1,C 0,H 5) 110.37 0.010399 -3.32 107.05 12. A(O 2,C 0,H 5) 77.24 -0.012975 5.30 82.55 13. A(H 3,C 0,H 5) 95.61 -0.016240 -0.65 94.96 14. A(H 4,C 0,H 5) 102.48 -0.011487 0.39 102.87 15. A(H 3,C 0,H 4) 96.63 -0.014386 0.43 97.06 16. A(C 0,O 2,H 6) 87.85 -0.003467 0.55 88.40 17. D(H 6,O 2,C 0,H 4) 86.52 -0.004068 -6.83 79.70 0.35 18. D(H 6,O 2,C 0,H 5) -21.10 0.000208 -5.48 -26.58 0.28 19. D(H 6,O 2,C 0,H 3) -141.57 -0.000869 -5.31 -146.88 0.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.247083 1.149118 -0.089086 Cl -5.196947 1.185354 -0.005879 O -0.933401 1.715065 -0.031563 H -2.385638 1.959967 -0.015198 H -2.841709 0.420665 0.624063 H -2.957606 0.744400 -1.070873 H -0.764786 0.972790 -0.630893 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.136098 2.171519 -0.168349 1 Cl 17.0000 0 35.453 -9.820807 2.239994 -0.011109 2 O 8.0000 0 15.999 -1.763872 3.241004 -0.059646 3 H 1.0000 0 1.008 -4.508202 3.703800 -0.028719 4 H 1.0000 0 1.008 -5.370052 0.794942 1.179308 5 H 1.0000 0 1.008 -5.589065 1.406712 -2.023658 6 H 1.0000 0 1.008 -1.445235 1.838307 -1.192216 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.951974899883 0.00000000 0.00000000 O 1 2 0 2.382589046441 164.70712936 0.00000000 H 1 2 3 1.185336744520 135.28457143 353.23288219 H 1 2 4 1.097066195243 110.71527244 127.05066487 H 1 2 5 1.100681573287 107.91241561 112.96775142 H 3 1 2 0.968813756712 88.40025269 203.72040541 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.688697981067 0.00000000 0.00000000 O 1 2 0 4.502440787454 164.70712936 0.00000000 H 1 2 3 2.239961823617 135.28457143 353.23288219 H 1 2 4 2.073154659791 110.71527244 127.05066487 H 1 2 5 2.079986734166 107.91241561 112.96775142 H 3 1 2 1.830792674961 88.40025269 203.72040541 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1543 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.309290622083 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.241e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32634 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4662 Time for grid setup = 0.280 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4110 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 587 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8851 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1264 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20117 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2874 UseSFitting ... on Time for X-Grid setup = 0.260 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5137650687 0.000000000000 0.00964314 0.00063177 0.0214279 0.7000 1 -575.5150144622 -0.001249393528 0.00874452 0.00060668 0.0165498 0.7000 ***Turning on DIIS*** 2 -575.5159892131 -0.000974750901 0.02225219 0.00163287 0.0121877 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51842978 -0.0024405699 0.001336 0.001336 0.002968 0.000231 *** Restarting incremental Fock matrix formation *** 4 -575.51847215 -0.0000423629 0.000751 0.003849 0.003244 0.000277 5 -575.51846582 0.0000063288 0.001292 0.001738 0.002421 0.000149 6 -575.51848611 -0.0000202879 0.000154 0.000281 0.000848 0.000043 7 -575.51848620 -0.0000000916 0.000112 0.000130 0.000337 0.000017 8 -575.51848649 -0.0000002978 0.000027 0.000064 0.000126 0.000009 9 -575.51848651 -0.0000000137 0.000018 0.000022 0.000056 0.000003 10 -575.51848652 -0.0000000068 0.000003 0.000005 0.000012 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.506311987 Eh New exchange energy = -8.506332891 Eh Exchange energy change after final integration = -0.000020904 Eh Total energy after final integration = -575.518507420 Eh Final COS-X integration done in = 0.865 sec Total Energy : -575.51850742 Eh -15660.65476 eV Last Energy change ... -4.6737e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.518507420000 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007300559 0.002143303 0.004774649 2 Cl : -0.009119136 0.001131887 0.000054111 3 O : -0.016167876 -0.006343591 -0.004014814 4 H : 0.005355780 -0.002511096 -0.001487819 5 H : 0.012849057 0.003485743 -0.007470623 6 H : 0.013474970 0.003455346 0.005609328 7 H : 0.000915630 -0.001303430 0.002492950 Difference to translation invariance: : 0.0000078650 0.0000581619 -0.0000422199 Difference to rotation invariance: : -0.0002477446 -0.0001902105 0.0000858933 Norm of the cartesian gradient ... 0.0314147320 RMS gradient ... 0.0068552565 MAX gradient ... 0.0161678760 ------- TIMINGS ------- Total SCF gradient time ... 2.169 sec One electron gradient .... 0.020 sec ( 0.9%) RI-J Coulomb gradient .... 0.189 sec ( 8.7%) COSX gradient .... 1.042 sec ( 48.1%) XC gradient .... 0.735 sec ( 33.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.518507420 Eh Current gradient norm .... 0.031414732 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.008937148 0.066941722 0.198313235 0.213621890 0.233097165 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00893715 and components: 1. 0.23772878 2. -0.31278249 3. -0.26584065 4. -0.02516623 5. -0.02691224 6. 0.00816783 7. -0.32238658 8. 0.03866227 9. -0.16629131 10. 0.52282835 11. -0.00754796 12. -0.10008416 13. 0.04868268 14. -0.03137652 15. 0.12474027 16. 0.13044170 17. 0.34546669 18. 0.28873409 19. 0.34410511 Lambda that maximizes along the TS mode: 0.00430922 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00556623 step = 0.00556623 In cycle 2: lambdaN = -0.00559028 step = 0.00002405 In cycle 3: lambdaN = -0.00559028 step = 0.00000000 Lambda that minimizes along all other modes: -0.00559028 Calculated stepsize too large ( 0.6112 > 0.3000). Scaled with 0.4909. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0617353550 RMS(Int)= 0.0675662717 Iter 1: RMS(Cart)= 0.0039751076 RMS(Int)= 0.0041248355 Iter 2: RMS(Cart)= 0.0004183436 RMS(Int)= 0.0003506186 Iter 3: RMS(Cart)= 0.0000431723 RMS(Int)= 0.0000466967 Iter 4: RMS(Cart)= 0.0000044090 RMS(Int)= 0.0000044209 Iter 5: RMS(Cart)= 0.0000006346 RMS(Int)= 0.0000005877 Iter 6: RMS(Cart)= 0.0000000606 RMS(Int)= 0.0000000561 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0055974994 0.0000050000 NO RMS gradient 0.0075338058 0.0001000000 NO MAX gradient 0.0166756349 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1472618674 0.0040000000 NO ........................................................ Max(Bonds) 0.0499 Max(Angles) 8.44 Max(Dihed) 5.73 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9520 0.009134 0.0499 2.0019 2. B(O 2,C 0) 2.3826 -0.016676 -0.0318 2.3508 0.31 3. B(H 3,C 0) 1.1853 0.002080 -0.0400 1.1453 0.27 4. B(H 4,C 0) 1.0971 -0.002418 -0.0035 1.0935 5. B(H 5,C 0) 1.1007 -0.002736 -0.0026 1.0980 6. B(H 6,O 2) 0.9688 -0.000366 0.0019 0.9708 7. A(Cl 1,C 0,H 3) 135.28 0.005102 -7.07 128.21 0.32 8. A(Cl 1,C 0,H 4) 110.72 0.008958 -1.55 109.16 9. A(O 2,C 0,H 4) 77.48 -0.011476 0.11 77.58 10. A(O 2,C 0,H 3) 29.57 0.002927 8.44 38.01 0.52 11. A(Cl 1,C 0,H 5) 107.91 0.006325 -2.06 105.85 12. A(O 2,C 0,H 5) 81.57 -0.012739 1.42 83.00 13. A(H 3,C 0,H 5) 96.66 -0.010194 2.21 98.87 14. A(H 4,C 0,H 5) 103.80 -0.008559 0.40 104.20 15. A(H 3,C 0,H 4) 98.35 -0.007470 4.18 102.53 16. A(C 0,O 2,H 6) 88.40 0.001135 3.22 91.62 17. D(H 6,O 2,C 0,H 4) 79.55 -0.003861 4.83 84.39 0.35 18. D(H 6,O 2,C 0,H 5) -26.70 -0.000906 4.04 -22.66 0.29 19. D(H 6,O 2,C 0,H 3) -146.61 -0.000497 5.73 -140.87 0.34 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.216269 1.150397 -0.083916 Cl -5.216453 1.183196 -0.008697 O -0.921588 1.655892 -0.011898 H -2.477366 2.022871 -0.016258 H -2.827808 0.423887 0.635167 H -2.946460 0.743687 -1.067523 H -0.721227 0.967430 -0.666305 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.077868 2.173935 -0.158577 1 Cl 17.0000 0 35.453 -9.857668 2.235916 -0.016435 2 O 8.0000 0 15.999 -1.741549 3.129183 -0.022485 3 H 1.0000 0 1.008 -4.681542 3.822672 -0.030723 4 H 1.0000 0 1.008 -5.343782 0.801030 1.200292 5 H 1.0000 0 1.008 -5.568003 1.405364 -2.017326 6 H 1.0000 0 1.008 -1.362921 1.828178 -1.259134 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.001866518244 0.00000000 0.00000000 O 1 2 0 2.350802645893 166.07986279 0.00000000 H 1 2 3 1.145324058878 129.04312177 349.91076357 H 1 2 4 1.093525839079 109.94489167 128.34519677 H 1 2 5 1.098040989116 106.57312352 113.06523203 H 3 1 5 0.970759089830 91.62269791 84.41198129 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.782979476147 0.00000000 0.00000000 O 1 2 0 4.442373195636 166.07986279 0.00000000 H 1 2 3 2.164348805870 129.04312177 349.91076357 H 1 2 4 2.066464356226 109.94489167 128.34519677 H 1 2 5 2.074996753250 106.57312352 113.06523203 H 3 1 5 1.834468821793 91.62269791 84.41198129 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1540 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.484346212518 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.267e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32641 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4663 Time for grid setup = 0.272 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4117 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 588 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8852 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1265 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20124 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2875 UseSFitting ... on Time for X-Grid setup = 0.261 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5144477117 0.000000000000 0.01120620 0.00065505 0.0203114 0.7000 1 -575.5158587853 -0.001411073621 0.01075122 0.00063631 0.0158109 0.7000 ***Turning on DIIS*** 2 -575.5169593678 -0.001100582412 0.02882567 0.00172797 0.0118366 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.51972972 -0.0027703537 0.001826 0.001826 0.005577 0.000339 *** Restarting incremental Fock matrix formation *** 4 -575.51977489 -0.0000451648 0.001612 0.008924 0.008597 0.000482 5 -575.51968203 0.0000928531 0.003616 0.005728 0.005896 0.000345 6 -575.51980751 -0.0001254727 0.000094 0.000307 0.000285 0.000021 7 -575.51980766 -0.0000001507 0.000040 0.000065 0.000137 0.000008 8 -575.51980768 -0.0000000275 0.000021 0.000037 0.000063 0.000003 9 -575.51980769 -0.0000000011 0.000014 0.000015 0.000017 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.504552586 Eh New exchange energy = -8.504556358 Eh Exchange energy change after final integration = -0.000003772 Eh Total energy after final integration = -575.519811459 Eh Final COS-X integration done in = 0.944 sec Total Energy : -575.51981146 Eh -15660.69024 eV Last Energy change ... -2.3573e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.519811459455 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 1.3 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007884043 0.001049418 0.006707716 2 Cl : -0.009947344 0.000715664 -0.000033674 3 O : -0.016286211 -0.002482522 -0.003138805 4 H : 0.011258837 -0.000211104 -0.002864327 5 H : 0.010823900 0.000721998 -0.008026211 6 H : 0.011822422 0.002207264 0.004974557 7 H : 0.000215708 -0.001940355 0.002396647 Difference to translation invariance: : 0.0000032678 0.0000603637 0.0000159030 Difference to rotation invariance: : -0.0000622415 -0.0000601704 0.0000001021 Norm of the cartesian gradient ... 0.0313850809 RMS gradient ... 0.0068487861 MAX gradient ... 0.0162862111 ------- TIMINGS ------- Total SCF gradient time ... 2.914 sec One electron gradient .... 0.034 sec ( 1.2%) RI-J Coulomb gradient .... 0.254 sec ( 8.7%) COSX gradient .... 1.344 sec ( 46.1%) XC gradient .... 1.050 sec ( 36.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.519811459 Eh Current gradient norm .... 0.031385081 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.021520786 0.061524788 0.198196618 0.213630091 0.233050600 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02152079 and components: 1. 0.23433129 2. -0.24141057 3. -0.30570687 4. -0.02229150 5. -0.01861382 6. 0.00896116 7. -0.33417561 8. 0.00418231 9. -0.12842865 10. 0.51673786 11. -0.02767081 12. -0.05383267 13. 0.16412089 14. 0.05628555 15. 0.21293871 16. 0.16584905 17. 0.34346707 18. 0.25139599 19. 0.33081854 Lambda that maximizes along the TS mode: 0.00071995 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00491522 step = 0.00491522 In cycle 2: lambdaN = -0.00493319 step = 0.00001797 In cycle 3: lambdaN = -0.00493319 step = 0.00000000 Lambda that minimizes along all other modes: -0.00493319 The final length of the internal step .... 0.2862 Converting the step to cartesian space: Initial RMS(Int)= 0.0656692697 Transforming coordinates: Iter 0: RMS(Cart)= 0.0928713546 RMS(Int)= 0.0652662610 Iter 1: RMS(Cart)= 0.0033348647 RMS(Int)= 0.0033837780 Iter 2: RMS(Cart)= 0.0002515135 RMS(Int)= 0.0002630057 Iter 3: RMS(Cart)= 0.0000209890 RMS(Int)= 0.0000230861 Iter 4: RMS(Cart)= 0.0000019299 RMS(Int)= 0.0000021186 Iter 5: RMS(Cart)= 0.0000001677 RMS(Int)= 0.0000001785 Iter 6: RMS(Cart)= 0.0000000148 RMS(Int)= 0.0000000180 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013040395 0.0000050000 NO RMS gradient 0.0072923031 0.0001000000 NO MAX gradient 0.0166718634 0.0003000000 NO RMS step 0.0656692697 0.0020000000 NO MAX step 0.1155447911 0.0040000000 NO ........................................................ Max(Bonds) 0.0608 Max(Angles) 6.62 Max(Dihed) 5.51 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0019 0.009950 -0.0037 1.9981 2. B(O 2,C 0) 2.3508 -0.016672 0.0608 2.4116 3. B(H 3,C 0) 1.1453 0.006931 0.0265 1.1718 0.31 4. B(H 4,C 0) 1.0935 -0.001910 0.0028 1.0963 5. B(H 5,C 0) 1.0980 -0.002368 0.0052 1.1032 6. B(H 6,O 2) 0.9708 -0.000170 0.0001 0.9709 7. A(Cl 1,C 0,H 3) 129.04 0.006244 0.52 129.57 0.33 8. A(Cl 1,C 0,H 4) 109.94 0.008748 -4.44 105.51 9. A(O 2,C 0,H 4) 77.05 -0.007138 6.62 83.67 10. A(O 2,C 0,H 3) 37.31 -0.003955 -4.97 32.34 0.52 11. A(Cl 1,C 0,H 5) 106.57 0.005861 -3.40 103.17 12. A(O 2,C 0,H 5) 82.37 -0.009230 6.33 88.70 13. A(H 3,C 0,H 5) 100.17 -0.010152 1.13 101.30 14. A(H 4,C 0,H 5) 104.81 -0.009693 1.78 106.59 15. A(H 3,C 0,H 4) 103.77 -0.006094 1.21 104.99 16. A(C 0,O 2,H 6) 91.62 -0.000255 0.39 92.01 17. D(H 6,O 2,C 0,H 4) 84.41 -0.006280 -5.51 78.90 0.34 18. D(H 6,O 2,C 0,H 5) -22.77 -0.000237 -4.75 -27.53 0.25 19. D(H 6,O 2,C 0,H 3) -140.79 0.000866 -4.21 -145.00 0.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.219467 1.125516 -0.096863 Cl -5.211195 1.226050 0.027147 O -0.889117 1.741907 -0.024803 H -2.414982 1.975605 -0.040037 H -2.908148 0.366000 0.629898 H -3.041777 0.700282 -1.099185 H -0.642484 1.012000 -0.615587 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.083910 2.126917 -0.183045 1 Cl 17.0000 0 35.453 -9.847732 2.316899 0.051300 2 O 8.0000 0 15.999 -1.680188 3.291727 -0.046870 3 H 1.0000 0 1.008 -4.563655 3.733353 -0.075660 4 H 1.0000 0 1.008 -5.495603 0.691640 1.190335 5 H 1.0000 0 1.008 -5.748125 1.323341 -2.077159 6 H 1.0000 0 1.008 -1.214118 1.912403 -1.163290 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.998116523732 0.00000000 0.00000000 O 1 2 0 2.411567472186 161.53501280 0.00000000 H 1 2 3 1.171783489281 130.15375856 350.35826689 H 1 2 4 1.096341846145 106.06742770 128.17603210 H 1 2 5 1.103198294120 103.67033488 112.34096077 H 3 1 2 0.970885292130 92.01346707 201.01107614 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.775893013516 0.00000000 0.00000000 O 1 2 0 4.557202075904 161.53501280 0.00000000 H 1 2 3 2.214349882993 130.15375856 350.35826689 H 1 2 4 2.071785838372 106.06742770 128.17603210 H 1 2 5 2.084742647296 103.67033488 112.34096077 H 3 1 2 1.834707309579 92.01346707 201.01107614 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1535 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.922527174630 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.309e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32650 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4664 Time for grid setup = 0.306 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4120 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8870 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20136 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.324 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5189537064 0.000000000000 0.00858263 0.00057273 0.0202201 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52007009 -0.0011163839 0.002747 0.002747 0.025796 0.001915 *** Restarting incremental Fock matrix formation *** 2 -575.52313996 -0.0030698672 0.001795 0.006237 0.011336 0.000702 3 -575.52328842 -0.0001484606 0.000714 0.002259 0.005099 0.000291 4 -575.52327507 0.0000133506 0.001672 0.001880 0.002725 0.000152 5 -575.52329697 -0.0000219047 0.000216 0.000807 0.001206 0.000056 6 -575.52329707 -0.0000001011 0.000231 0.000379 0.000639 0.000028 7 -575.52329766 -0.0000005901 0.000025 0.000058 0.000095 0.000005 8 -575.52329766 0.0000000044 0.000029 0.000031 0.000059 0.000003 9 -575.52329767 -0.0000000112 0.000003 0.000002 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.503967565 Eh New exchange energy = -8.503992094 Eh Exchange energy change after final integration = -0.000024529 Eh Total energy after final integration = -575.523322199 Eh Final COS-X integration done in = 0.877 sec Total Energy : -575.52332220 Eh -15660.78578 eV Last Energy change ... -2.7057e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.523322198757 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.3 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001694131 -0.000267287 0.007162371 2 Cl : -0.009127634 0.000107518 0.000208404 3 O : -0.011639501 -0.004324469 -0.003448003 4 H : 0.007438842 0.005893876 -0.002372460 5 H : 0.006204572 -0.001025417 -0.004565102 6 H : 0.006890062 0.001063885 0.000287474 7 H : 0.001912992 -0.001422299 0.002626973 Difference to translation invariance: : -0.0000147979 0.0000258061 -0.0001003438 Difference to rotation invariance: : -0.0002789536 -0.0005659740 0.0004081060 Norm of the cartesian gradient ... 0.0228262894 RMS gradient ... 0.0049811047 MAX gradient ... 0.0116395010 ------- TIMINGS ------- Total SCF gradient time ... 2.609 sec One electron gradient .... 0.026 sec ( 1.0%) RI-J Coulomb gradient .... 0.171 sec ( 6.6%) COSX gradient .... 1.253 sec ( 48.0%) XC gradient .... 0.977 sec ( 37.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.523322199 Eh Current gradient norm .... 0.022826289 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020023174 0.045999222 0.198113030 0.213735284 0.229396813 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02002317 and components: 1. 0.26663921 2. -0.30082984 3. -0.24378203 4. -0.02498280 5. -0.01634078 6. 0.00827693 7. -0.30923018 8. 0.02366634 9. -0.18170571 10. 0.55808965 11. -0.01915518 12. -0.10765434 13. 0.07964133 14. 0.01535364 15. 0.17097572 16. 0.16989179 17. 0.29945290 18. 0.25676271 19. 0.32422411 Lambda that maximizes along the TS mode: 0.00103472 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00299525 step = 0.00299525 In cycle 2: lambdaN = -0.00300252 step = 0.00000727 In cycle 3: lambdaN = -0.00300252 step = 0.00000000 Lambda that minimizes along all other modes: -0.00300252 The final length of the internal step .... 0.2981 Converting the step to cartesian space: Initial RMS(Int)= 0.0683957152 Transforming coordinates: Iter 0: RMS(Cart)= 0.0635788137 RMS(Int)= 0.0674704157 Iter 1: RMS(Cart)= 0.0037247785 RMS(Int)= 0.0036012676 Iter 2: RMS(Cart)= 0.0003021922 RMS(Int)= 0.0002706962 Iter 3: RMS(Cart)= 0.0000301499 RMS(Int)= 0.0000322712 Iter 4: RMS(Cart)= 0.0000026711 RMS(Int)= 0.0000026642 Iter 5: RMS(Cart)= 0.0000003281 RMS(Int)= 0.0000003122 Iter 6: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000283 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035107393 0.0000050000 NO RMS gradient 0.0053191193 0.0001000000 NO MAX gradient 0.0108986162 0.0003000000 NO RMS step 0.0683957152 0.0020000000 NO MAX step 0.1251553810 0.0040000000 NO ........................................................ Max(Bonds) 0.0479 Max(Angles) 7.17 Max(Dihed) 4.18 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9981 0.009116 0.0472 2.0454 0.27 2. B(O 2,C 0) 2.4116 -0.010899 -0.0031 2.4085 0.30 3. B(H 3,C 0) 1.1718 0.009274 -0.0479 1.1239 4. B(H 4,C 0) 1.0963 -0.000547 -0.0036 1.0928 5. B(H 5,C 0) 1.1032 0.000422 -0.0025 1.1007 6. B(H 6,O 2) 0.9709 -0.000023 0.0019 0.9728 7. A(Cl 1,C 0,H 3) 130.15 0.004321 -7.17 122.98 0.31 8. A(Cl 1,C 0,H 4) 106.07 0.003412 -3.00 103.07 9. A(O 2,C 0,H 4) 83.27 -0.007019 2.58 85.85 10. A(O 2,C 0,H 3) 31.76 0.004279 6.70 38.45 0.56 11. A(Cl 1,C 0,H 5) 103.67 0.001802 -2.99 100.68 12. A(O 2,C 0,H 5) 88.28 -0.007127 3.85 92.13 13. A(H 3,C 0,H 5) 102.30 -0.005569 4.44 106.75 14. A(H 4,C 0,H 5) 106.83 -0.005153 2.39 109.22 15. A(H 3,C 0,H 4) 105.99 -0.001238 5.45 111.44 16. A(C 0,O 2,H 6) 92.01 0.002854 3.61 95.63 17. D(H 6,O 2,C 0,H 4) 79.23 -0.005225 3.46 82.69 0.30 18. D(H 6,O 2,C 0,H 5) -27.94 -0.001446 2.22 -25.72 0.26 19. D(H 6,O 2,C 0,H 3) -144.91 0.000794 4.18 -140.73 0.32 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.185658 1.112786 -0.103337 Cl -5.221461 1.246057 0.042402 O -0.855802 1.715481 -0.006591 H -2.504385 2.005173 -0.052556 H -2.929101 0.353899 0.639941 H -3.076508 0.683091 -1.110829 H -0.554254 1.030874 -0.628461 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.020021 2.102861 -0.195278 1 Cl 17.0000 0 35.453 -9.867131 2.354706 0.080129 2 O 8.0000 0 15.999 -1.617232 3.241788 -0.012455 3 H 1.0000 0 1.008 -4.732602 3.789228 -0.099316 4 H 1.0000 0 1.008 -5.535199 0.668772 1.209313 5 H 1.0000 0 1.008 -5.813758 1.290854 -2.099163 6 H 1.0000 0 1.008 -1.047388 1.948069 -1.187620 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.045359363934 0.00000000 0.00000000 O 1 2 0 2.408490770435 160.67630277 0.00000000 H 1 2 3 1.123862110946 123.25729071 346.80711289 H 1 2 4 1.092791430974 103.32413747 128.33890401 H 1 2 5 1.100723616422 100.91501121 112.90111877 H 3 1 2 0.972800732392 95.62844176 201.02571211 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.865169043287 0.00000000 0.00000000 O 1 2 0 4.551387952199 160.67630277 0.00000000 H 1 2 3 2.123791601978 123.25729071 346.80711289 H 1 2 4 2.065076526037 103.32413747 128.33890401 H 1 2 5 2.080066184177 100.91501121 112.90111877 H 3 1 2 1.838326967099 95.62844176 201.02571211 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1534 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.985476261709 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.334e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32655 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.255 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4127 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8870 Total number of batches ... 140 Average number of points per batch ... 63 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20149 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.292 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5202705219 0.000000000000 0.01018626 0.00060840 0.0197527 0.7000 1 -575.5215491585 -0.001278636557 0.00984735 0.00057737 0.0151542 0.7000 ***Turning on DIIS*** 2 -575.5225208311 -0.000971672600 0.02655600 0.00154087 0.0109238 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.52494282 -0.0024219910 0.001655 0.001655 0.004908 0.000313 *** Restarting incremental Fock matrix formation *** 4 -575.52497875 -0.0000359318 0.001517 0.008969 0.008654 0.000444 5 -575.52487450 0.0001042542 0.003885 0.006582 0.006053 0.000349 6 -575.52500865 -0.0001341491 0.000136 0.000500 0.000719 0.000033 7 -575.52500861 0.0000000410 0.000231 0.000277 0.000319 0.000018 8 -575.52500898 -0.0000003701 0.000024 0.000054 0.000064 0.000005 9 -575.52500898 -0.0000000063 0.000019 0.000025 0.000023 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.503719719 Eh New exchange energy = -8.503719473 Eh Exchange energy change after final integration = 0.000000246 Eh Total energy after final integration = -575.525008744 Eh Final COS-X integration done in = 0.862 sec Total Energy : -575.52500874 Eh -15660.83167 eV Last Energy change ... -5.2705e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.525008743702 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005054569 0.004179508 0.008686837 2 Cl : -0.007744255 -0.000376605 0.000265229 3 O : -0.008336948 -0.000082869 -0.002326959 4 H : 0.005221580 0.001327899 -0.004052642 5 H : 0.001852194 -0.003438710 -0.003894367 6 H : 0.002462306 0.000026731 -0.001178732 7 H : 0.001391282 -0.001674402 0.002408394 Difference to translation invariance: : -0.0000992716 -0.0000384478 -0.0000922396 Difference to rotation invariance: : -0.0002392143 -0.0005207643 0.0007569364 Norm of the cartesian gradient ... 0.0186401811 RMS gradient ... 0.0040676210 MAX gradient ... 0.0086868365 ------- TIMINGS ------- Total SCF gradient time ... 2.658 sec One electron gradient .... 0.033 sec ( 1.2%) RI-J Coulomb gradient .... 0.184 sec ( 6.9%) COSX gradient .... 1.354 sec ( 50.9%) XC gradient .... 0.905 sec ( 34.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.525008744 Eh Current gradient norm .... 0.018640181 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020087322 0.043977179 0.198029151 0.213726198 0.227392556 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02008732 and components: 1. 0.21296558 2. -0.26247549 3. -0.26835909 4. -0.02571585 5. -0.02459119 6. 0.00760318 7. -0.33195095 8. 0.01549294 9. -0.17582173 10. 0.55869942 11. -0.01873869 12. -0.08317406 13. 0.11650813 14. 0.03871412 15. 0.16393838 16. 0.16217361 17. 0.35659951 18. 0.25818236 19. 0.29930359 Lambda that maximizes along the TS mode: 0.00020686 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00087996 step = 0.00087996 In cycle 2: lambdaN = -0.00088005 step = 0.00000009 In cycle 3: lambdaN = -0.00088005 step = 0.00000000 Lambda that minimizes along all other modes: -0.00088005 The final length of the internal step .... 0.1312 Converting the step to cartesian space: Initial RMS(Int)= 0.0301024549 Transforming coordinates: Iter 0: RMS(Cart)= 0.0448217515 RMS(Int)= 0.0299801857 Iter 1: RMS(Cart)= 0.0007732065 RMS(Int)= 0.0007293745 Iter 2: RMS(Cart)= 0.0000198057 RMS(Int)= 0.0000168302 Iter 3: RMS(Cart)= 0.0000006964 RMS(Int)= 0.0000006666 Iter 4: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000252 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0016865449 0.0000050000 NO RMS gradient 0.0035710648 0.0001000000 NO MAX gradient 0.0076904549 0.0003000000 NO RMS step 0.0301024549 0.0020000000 NO MAX step 0.0596477544 0.0040000000 NO ........................................................ Max(Bonds) 0.0316 Max(Angles) 3.07 Max(Dihed) 2.27 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0454 0.007690 -0.0160 2.0293 2. B(O 2,C 0) 2.4085 -0.007131 0.0316 2.4401 0.26 3. B(H 3,C 0) 1.1239 0.004055 0.0069 1.1307 0.27 4. B(H 4,C 0) 1.0928 0.000179 0.0007 1.0935 5. B(H 5,C 0) 1.1007 0.001296 -0.0008 1.1000 6. B(H 6,O 2) 0.9728 0.000081 -0.0003 0.9725 7. A(Cl 1,C 0,H 3) 123.26 0.004339 0.33 123.58 0.33 8. A(Cl 1,C 0,H 4) 103.32 0.001283 -1.46 101.86 9. A(O 2,C 0,H 4) 85.37 -0.001442 2.97 88.35 10. A(O 2,C 0,H 3) 38.10 -0.002222 -3.07 35.04 0.56 11. A(Cl 1,C 0,H 5) 100.92 0.000383 -0.91 100.01 12. A(O 2,C 0,H 5) 92.21 -0.001040 2.49 94.69 13. A(H 3,C 0,H 5) 106.93 -0.004045 1.00 107.94 14. A(H 4,C 0,H 5) 109.16 -0.004228 1.00 110.16 15. A(H 3,C 0,H 4) 112.23 0.001150 -0.77 111.46 16. A(C 0,O 2,H 6) 95.63 0.001889 -0.60 95.03 17. D(H 6,O 2,C 0,H 4) 83.12 -0.006095 -1.53 81.60 0.36 18. D(H 6,O 2,C 0,H 5) -25.93 -0.001910 -1.81 -27.74 0.26 19. D(H 6,O 2,C 0,H 3) -140.96 0.002343 -2.27 -143.23 0.30 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.189590 1.094063 -0.112821 Cl -5.203981 1.275478 0.052935 O -0.843923 1.758685 -0.012860 H -2.473792 1.967401 -0.053961 H -2.967402 0.332679 0.640013 H -3.116923 0.659943 -1.120869 H -0.531559 1.059110 -0.611867 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.027452 2.067480 -0.213200 1 Cl 17.0000 0 35.453 -9.834098 2.410304 0.100033 2 O 8.0000 0 15.999 -1.594783 3.323433 -0.024302 3 H 1.0000 0 1.008 -4.674790 3.717850 -0.101972 4 H 1.0000 0 1.008 -5.607577 0.628673 1.209449 5 H 1.0000 0 1.008 -5.890131 1.247111 -2.118136 6 H 1.0000 0 1.008 -1.004501 2.001428 -1.156261 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.029323870428 0.00000000 0.00000000 O 1 2 0 2.440055002569 157.90284118 0.00000000 H 1 2 3 1.130729788186 123.71645696 348.61978205 H 1 2 4 1.093540888807 101.98749747 126.90531525 H 1 2 5 1.099955791945 100.12026605 113.18958834 H 3 1 2 0.972514830583 95.02552097 199.93411704 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.834866352138 0.00000000 0.00000000 O 1 2 0 4.611035706560 157.90284118 0.00000000 H 1 2 3 2.136769631139 123.71645696 348.61978205 H 1 2 4 2.066492796089 101.98749747 126.90531525 H 1 2 5 2.078615206196 100.12026605 113.18958834 H 3 1 2 1.837786690978 95.02552097 199.93411704 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.087186512740 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.313e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32656 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.281 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4125 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8872 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20150 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2879 UseSFitting ... on Time for X-Grid setup = 0.300 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5246611326 0.000000000000 0.00352186 0.00026840 0.0110499 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52489741 -0.0002362741 0.001424 0.001424 0.012331 0.000937 *** Restarting incremental Fock matrix formation *** 2 -575.52556669 -0.0006692801 0.000891 0.004804 0.007742 0.000407 3 -575.52560776 -0.0000410745 0.000574 0.002186 0.005291 0.000274 4 -575.52559864 0.0000091175 0.001139 0.001314 0.003131 0.000170 5 -575.52561419 -0.0000155511 0.000245 0.000802 0.001119 0.000055 6 -575.52561358 0.0000006119 0.000384 0.000444 0.000662 0.000033 7 -575.52561474 -0.0000011544 0.000013 0.000032 0.000068 0.000003 8 -575.52561474 -0.0000000010 0.000013 0.000018 0.000037 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.504828790 Eh New exchange energy = -8.504837048 Eh Exchange energy change after final integration = -0.000008258 Eh Total energy after final integration = -575.525623000 Eh Final COS-X integration done in = 0.891 sec Total Energy : -575.52562300 Eh -15660.84838 eV Last Energy change ... -3.0841e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.525622999994 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.009905543 0.002818856 0.005735249 2 Cl : -0.006492584 -0.000669851 0.000317238 3 O : -0.007880593 -0.001147263 -0.002857992 4 H : 0.002791618 0.002128317 -0.002464129 5 H : -0.000151939 -0.002407563 -0.002317182 6 H : 0.000055714 0.000573312 -0.001113429 7 H : 0.001729944 -0.001333382 0.002611871 Difference to translation invariance: : -0.0000422967 -0.0000375760 -0.0000883725 Difference to rotation invariance: : -0.0002137219 -0.0004733851 0.0004852409 Norm of the cartesian gradient ... 0.0172045765 RMS gradient ... 0.0037543464 MAX gradient ... 0.0099055429 ------- TIMINGS ------- Total SCF gradient time ... 2.339 sec One electron gradient .... 0.031 sec ( 1.3%) RI-J Coulomb gradient .... 0.186 sec ( 8.0%) COSX gradient .... 1.096 sec ( 46.9%) XC gradient .... 0.831 sec ( 35.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.525623000 Eh Current gradient norm .... 0.017204577 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020001766 0.044858322 0.198339151 0.212710780 0.214852292 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02000177 and components: 1. 0.31353383 2. -0.33438397 3. -0.20602965 4. -0.02508115 5. -0.01144808 6. 0.00707571 7. -0.27655158 8. -0.01277118 9. -0.16944514 10. 0.58101148 11. -0.04992919 12. -0.08617969 13. 0.06719540 14. 0.03690610 15. 0.20707732 16. 0.20777062 17. 0.22803645 18. 0.22567223 19. 0.31451589 Lambda that maximizes along the TS mode: 0.00043494 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00057109 step = 0.00057109 In cycle 2: lambdaN = -0.00057111 step = 0.00000002 In cycle 3: lambdaN = -0.00057111 step = 0.00000000 Lambda that minimizes along all other modes: -0.00057111 The final length of the internal step .... 0.1596 Converting the step to cartesian space: Initial RMS(Int)= 0.0366118550 Transforming coordinates: Iter 0: RMS(Cart)= 0.0358962594 RMS(Int)= 0.0364085654 Iter 1: RMS(Cart)= 0.0012311960 RMS(Int)= 0.0013733346 Iter 2: RMS(Cart)= 0.0000773188 RMS(Int)= 0.0000719522 Iter 3: RMS(Cart)= 0.0000053662 RMS(Int)= 0.0000058527 Iter 4: RMS(Cart)= 0.0000003289 RMS(Int)= 0.0000003257 Iter 5: RMS(Cart)= 0.0000000244 RMS(Int)= 0.0000000252 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006142563 0.0000050000 NO RMS gradient 0.0028678578 0.0001000000 NO MAX gradient 0.0065872276 0.0003000000 NO RMS step 0.0366118550 0.0020000000 NO MAX step 0.0854070661 0.0040000000 NO ........................................................ Max(Bonds) 0.0253 Max(Angles) 4.89 Max(Dihed) 2.92 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0293 0.006407 0.0191 2.0484 0.31 2. B(O 2,C 0) 2.4401 -0.006587 -0.0110 2.4290 0.33 3. B(H 3,C 0) 1.1307 0.003294 -0.0253 1.1054 4. B(H 4,C 0) 1.0935 0.000054 -0.0025 1.0910 5. B(H 5,C 0) 1.1000 0.000782 -0.0028 1.0972 6. B(H 6,O 2) 0.9725 -0.000093 0.0008 0.9733 7. A(Cl 1,C 0,H 3) 123.72 0.003400 -3.90 119.81 0.28 8. A(Cl 1,C 0,H 4) 101.99 -0.001191 -0.69 101.30 9. A(O 2,C 0,H 4) 88.06 -0.001160 -0.13 87.93 10. A(O 2,C 0,H 3) 34.81 0.000930 4.89 39.70 0.58 11. A(Cl 1,C 0,H 5) 100.12 -0.001291 -0.84 99.28 12. A(O 2,C 0,H 5) 94.68 -0.000201 0.57 95.25 13. A(H 3,C 0,H 5) 108.10 -0.001798 1.89 110.00 14. A(H 4,C 0,H 5) 110.04 -0.001828 1.02 111.07 15. A(H 3,C 0,H 4) 111.92 0.001951 1.66 113.58 16. A(C 0,O 2,H 6) 95.03 0.002616 1.69 96.72 17. D(H 6,O 2,C 0,H 4) 81.97 -0.004361 2.92 84.89 18. D(H 6,O 2,C 0,H 5) -27.99 -0.002442 2.15 -25.84 19. D(H 6,O 2,C 0,H 3) -143.36 0.001120 2.48 -140.88 0.31 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.174104 1.093895 -0.114761 Cl -5.207962 1.271661 0.051965 O -0.831434 1.725857 -0.002287 H -2.535399 1.993881 -0.051525 H -2.960512 0.342966 0.647376 H -3.114837 0.662042 -1.121657 H -0.502922 1.057058 -0.628542 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.998188 2.067163 -0.216867 1 Cl 17.0000 0 35.453 -9.841623 2.403092 0.098200 2 O 8.0000 0 15.999 -1.571182 3.261398 -0.004322 3 H 1.0000 0 1.008 -4.791211 3.767889 -0.097368 4 H 1.0000 0 1.008 -5.594556 0.648111 1.223364 5 H 1.0000 0 1.008 -5.886188 1.251077 -2.119625 6 H 1.0000 0 1.008 -0.950384 1.997549 -1.187771 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.048408599047 0.00000000 0.00000000 O 1 2 0 2.429018412503 158.63106707 0.00000000 H 1 2 3 1.105403405505 119.89329757 346.85041815 H 1 2 4 1.091040847261 101.37631907 126.50381114 H 1 2 5 1.097201120189 99.35114667 113.88186939 H 3 1 2 0.973348738633 96.71612290 200.83978425 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.870931262569 0.00000000 0.00000000 O 1 2 0 4.590179573883 158.63106707 0.00000000 H 1 2 3 2.088909703908 119.89329757 346.85041815 H 1 2 4 2.061768402246 101.37631907 126.50381114 H 1 2 5 2.073409630989 99.35114667 113.88186939 H 3 1 2 1.839362548813 96.71612290 200.83978425 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.808555588813 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.320e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32657 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.275 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4129 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8875 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20146 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.276 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5243130550 0.000000000000 0.00580440 0.00034817 0.0111232 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52471315 -0.0004000922 0.002077 0.002077 0.018611 0.001143 *** Restarting incremental Fock matrix formation *** 2 -575.52575269 -0.0010395429 0.001785 0.004808 0.011779 0.000626 3 -575.52570465 0.0000480378 0.003484 0.008032 0.006217 0.000355 4 -575.52582031 -0.0001156540 0.000509 0.002221 0.002752 0.000126 5 -575.52582161 -0.0000013085 0.000621 0.000843 0.001029 0.000050 6 -575.52582426 -0.0000026416 0.000146 0.000367 0.000371 0.000027 7 -575.52582444 -0.0000001798 0.000055 0.000150 0.000134 0.000010 8 -575.52582453 -0.0000000906 0.000011 0.000009 0.000050 0.000002 9 -575.52582453 -0.0000000000 0.000007 0.000004 0.000022 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.505211086 Eh New exchange energy = -8.505205847 Eh Exchange energy change after final integration = 0.000005239 Eh Total energy after final integration = -575.525819289 Eh Final COS-X integration done in = 0.827 sec Total Energy : -575.52581929 Eh -15660.85373 eV Last Energy change ... -8.7857e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7732e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.525819288513 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.011622676 0.006446441 0.005632562 2 Cl : -0.005097560 -0.000614302 0.000275484 3 O : -0.005995897 0.001141949 -0.002193049 4 H : 0.000638107 -0.002965224 -0.002940041 5 H : -0.001290285 -0.002861034 -0.002492448 6 H : -0.001305548 0.000291904 -0.000723488 7 H : 0.001345356 -0.001501619 0.002351107 Difference to translation invariance: : -0.0000831526 -0.0000618836 -0.0000898736 Difference to rotation invariance: : -0.0002389960 -0.0004704936 0.0006634983 Norm of the cartesian gradient ... 0.0179633929 RMS gradient ... 0.0039199337 MAX gradient ... 0.0116226756 ------- TIMINGS ------- Total SCF gradient time ... 2.226 sec One electron gradient .... 0.022 sec ( 1.0%) RI-J Coulomb gradient .... 0.175 sec ( 7.9%) COSX gradient .... 1.049 sec ( 47.1%) XC gradient .... 0.792 sec ( 35.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.525819289 Eh Current gradient norm .... 0.017963393 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020771343 0.050346868 0.198340992 0.206574611 0.214364471 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02077134 and components: 1. 0.20953242 2. -0.31056862 3. -0.16668206 4. -0.02475212 5. -0.02135966 6. 0.00545001 7. -0.29749657 8. 0.02399997 9. -0.22709901 10. 0.60521518 11. -0.01439419 12. -0.13472043 13. 0.06742269 14. 0.04482323 15. 0.12532166 16. 0.16581652 17. 0.32326111 18. 0.27413401 19. 0.27579455 Lambda that maximizes along the TS mode: 0.00012526 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00036497 step = 0.00036497 In cycle 2: lambdaN = -0.00036497 step = 0.00000000 Lambda that minimizes along all other modes: -0.00036497 The final length of the internal step .... 0.0861 Converting the step to cartesian space: Initial RMS(Int)= 0.0197592229 Transforming coordinates: Iter 0: RMS(Cart)= 0.0229624718 RMS(Int)= 0.0196273738 Iter 1: RMS(Cart)= 0.0003724251 RMS(Int)= 0.0003378632 Iter 2: RMS(Cart)= 0.0000089056 RMS(Int)= 0.0000084677 Iter 3: RMS(Cart)= 0.0000003100 RMS(Int)= 0.0000002937 Iter 4: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000102 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001962885 0.0000050000 NO RMS gradient 0.0025029931 0.0001000000 NO MAX gradient 0.0050210739 0.0003000000 NO RMS step 0.0197592229 0.0020000000 NO MAX step 0.0412805429 0.0040000000 NO ........................................................ Max(Bonds) 0.0186 Max(Angles) 2.37 Max(Dihed) 1.51 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0484 0.005021 -0.0186 2.0298 2. B(O 2,C 0) 2.4290 -0.004547 0.0174 2.4465 0.31 3. B(H 3,C 0) 1.1054 -0.002197 0.0101 1.1155 4. B(H 4,C 0) 1.0910 -0.000021 0.0010 1.0920 5. B(H 5,C 0) 1.0972 0.000462 -0.0002 1.0970 6. B(H 6,O 2) 0.9733 -0.000028 -0.0003 0.9730 7. A(Cl 1,C 0,H 3) 119.89 0.002773 0.89 120.78 0.30 8. A(Cl 1,C 0,H 4) 101.38 -0.001191 0.06 101.44 9. A(O 2,C 0,H 4) 87.59 0.001133 1.01 88.60 10. A(O 2,C 0,H 3) 39.49 -0.002882 -2.37 37.12 0.61 11. A(Cl 1,C 0,H 5) 99.35 -0.001091 0.26 99.61 12. A(O 2,C 0,H 5) 95.32 0.002469 0.30 95.62 13. A(H 3,C 0,H 5) 109.98 -0.001367 -0.08 109.90 14. A(H 4,C 0,H 5) 111.07 -0.001921 -0.02 111.05 15. A(H 3,C 0,H 4) 114.03 0.002200 -1.80 112.23 16. A(C 0,O 2,H 6) 96.72 0.001906 -1.15 95.56 17. D(H 6,O 2,C 0,H 4) 85.11 -0.004388 -0.67 84.44 0.32 18. D(H 6,O 2,C 0,H 5) -25.84 -0.002530 -0.80 -26.64 0.27 19. D(H 6,O 2,C 0,H 3) -141.09 0.001565 -1.51 -142.60 0.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 32 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.182521 1.084359 -0.117874 Cl -5.195064 1.287590 0.050493 O -0.830959 1.749907 -0.006807 H -2.509473 1.970956 -0.045157 H -2.973927 0.334538 0.648161 H -3.124096 0.650415 -1.123687 H -0.511131 1.069594 -0.624559 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.014092 2.049142 -0.222750 1 Cl 17.0000 0 35.453 -9.817247 2.433192 0.095417 2 O 8.0000 0 15.999 -1.570285 3.306845 -0.012863 3 H 1.0000 0 1.008 -4.742216 3.724568 -0.085334 4 H 1.0000 0 1.008 -5.619908 0.632186 1.224847 5 H 1.0000 0 1.008 -5.903685 1.229106 -2.123461 6 H 1.0000 0 1.008 -0.965898 2.021240 -1.180246 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.029773183336 0.00000000 0.00000000 O 1 2 0 2.446453107697 157.22747560 0.00000000 H 1 2 3 1.115497923611 120.88074042 348.81894020 H 1 2 4 1.092040240756 101.53420174 125.42143752 H 1 2 5 1.096987072134 99.69880539 114.14569280 H 3 1 2 0.973002271639 95.56167334 201.18352706 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.835715430482 0.00000000 0.00000000 O 1 2 0 4.623126373028 157.22747560 0.00000000 H 1 2 3 2.107985578583 120.88074042 348.81894020 H 1 2 4 2.063656982251 101.53420174 125.42143752 H 1 2 5 2.073005138785 99.69880539 114.14569280 H 3 1 2 1.838707821082 95.56167334 201.18352706 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.054787294874 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.302e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32656 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.271 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4126 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8873 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20144 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.261 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -575.52565745 -575.5256574463 0.003158 0.003158 0.009914 0.000625 *** Restarting incremental Fock matrix formation *** 1 -575.52601952 -0.0003620689 0.001068 0.005960 0.008357 0.000472 2 -575.52608066 -0.0000611488 0.000492 0.002081 0.005824 0.000271 3 -575.52607011 0.0000105536 0.001160 0.001540 0.002832 0.000141 4 -575.52608475 -0.0000146406 0.000095 0.000228 0.000485 0.000024 5 -575.52608478 -0.0000000262 0.000118 0.000145 0.000299 0.000013 6 -575.52608492 -0.0000001391 0.000018 0.000037 0.000053 0.000003 7 -575.52608492 0.0000000012 0.000019 0.000019 0.000034 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Old exchange energy = -8.505829569 Eh New exchange energy = -8.505831394 Eh Exchange energy change after final integration = -0.000001826 Eh Total energy after final integration = -575.526086745 Eh Final COS-X integration done in = 0.830 sec Total Energy : -575.52608675 Eh -15660.86100 eV Last Energy change ... -4.6480e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526086745325 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.012031533 0.003308470 0.003310394 2 Cl : -0.004715590 -0.000513335 0.000268837 3 O : -0.006682789 0.000111074 -0.002780006 4 H : 0.000775248 -0.000372959 -0.001268931 5 H : -0.001297677 -0.001837199 -0.001724795 6 H : -0.001657870 0.000649110 -0.000416337 7 H : 0.001491722 -0.001383771 0.002518648 Difference to translation invariance: : -0.0000554243 -0.0000386110 -0.0000921901 Difference to rotation invariance: : -0.0002419907 -0.0004928404 0.0004397114 Norm of the cartesian gradient ... 0.0163048096 RMS gradient ... 0.0035580011 MAX gradient ... 0.0120315328 ------- TIMINGS ------- Total SCF gradient time ... 2.241 sec One electron gradient .... 0.029 sec ( 1.3%) RI-J Coulomb gradient .... 0.173 sec ( 7.7%) COSX gradient .... 1.068 sec ( 47.6%) XC gradient .... 0.784 sec ( 35.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526086745 Eh Current gradient norm .... 0.016304810 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.015619172 0.049894681 0.182160065 0.198614663 0.214387213 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01561917 and components: 1. 0.36014325 2. -0.41088484 3. -0.14222258 4. -0.02724540 5. -0.01201679 6. 0.00407303 7. -0.23167670 8. -0.04680749 9. -0.16416415 10. 0.58553368 11. -0.07963305 12. -0.07139381 13. 0.03204635 14. 0.01548939 15. 0.20826559 16. 0.25005641 17. 0.16074875 18. 0.15498250 19. 0.29361104 Lambda that maximizes along the TS mode: 0.00054733 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00030061 step = 0.00030061 In cycle 2: lambdaN = -0.00030061 step = 0.00000000 Lambda that minimizes along all other modes: -0.00030061 The final length of the internal step .... 0.1877 Converting the step to cartesian space: Initial RMS(Int)= 0.0430722297 Transforming coordinates: Iter 0: RMS(Cart)= 0.0577404679 RMS(Int)= 0.0429208819 Iter 1: RMS(Cart)= 0.0016794026 RMS(Int)= 0.0018989257 Iter 2: RMS(Cart)= 0.0001284879 RMS(Int)= 0.0001095189 Iter 3: RMS(Cart)= 0.0000094410 RMS(Int)= 0.0000109366 Iter 4: RMS(Cart)= 0.0000007523 RMS(Int)= 0.0000006891 Iter 5: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000674 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002674568 0.0000050000 NO RMS gradient 0.0021775999 0.0001000000 NO MAX gradient 0.0053313144 0.0003000000 NO RMS step 0.0430722297 0.0020000000 NO MAX step 0.1167504243 0.0040000000 NO ........................................................ Max(Bonds) 0.0366 Max(Angles) 6.69 Max(Dihed) 3.20 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0298 0.004641 0.0271 2.0569 0.36 2. B(O 2,C 0) 2.4465 -0.005331 -0.0366 2.4098 0.41 3. B(H 3,C 0) 1.1155 0.000100 -0.0150 1.1005 4. B(H 4,C 0) 1.0920 -0.000190 -0.0026 1.0895 5. B(H 5,C 0) 1.0970 0.000021 -0.0018 1.0952 6. B(H 6,O 2) 0.9730 -0.000144 0.0004 0.9734 7. A(Cl 1,C 0,H 3) 120.88 0.002032 -2.98 117.90 8. A(Cl 1,C 0,H 4) 101.53 -0.001661 -0.17 101.37 9. A(O 2,C 0,H 4) 88.36 0.000544 -1.96 86.40 10. A(O 2,C 0,H 3) 36.95 -0.000770 6.69 43.64 0.59 11. A(Cl 1,C 0,H 5) 99.70 -0.001456 -0.54 99.16 12. A(O 2,C 0,H 5) 95.63 0.001875 -1.21 94.41 13. A(H 3,C 0,H 5) 110.00 -0.000371 0.44 110.44 14. A(H 4,C 0,H 5) 111.19 -0.000849 0.20 111.39 15. A(H 3,C 0,H 4) 112.63 0.001783 1.19 113.82 16. A(C 0,O 2,H 6) 95.56 0.002202 2.21 97.77 0.25 17. D(H 6,O 2,C 0,H 4) 84.54 -0.003337 2.65 87.18 18. D(H 6,O 2,C 0,H 5) -26.59 -0.002549 2.37 -24.23 19. D(H 6,O 2,C 0,H 3) -142.74 0.000368 3.20 -139.55 0.29 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 33 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.167023 1.103557 -0.113589 Cl -5.212724 1.247372 0.044813 O -0.832001 1.687801 0.002596 H -2.575929 2.029183 -0.043129 H -2.940880 0.363527 0.653303 H -3.096989 0.676856 -1.119813 H -0.501625 1.039063 -0.643611 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.984806 2.085421 -0.214652 1 Cl 17.0000 0 35.453 -9.850620 2.357192 0.084683 2 O 8.0000 0 15.999 -1.572254 3.189483 0.004906 3 H 1.0000 0 1.008 -4.867801 3.834600 -0.081501 4 H 1.0000 0 1.008 -5.557457 0.686966 1.234563 5 H 1.0000 0 1.008 -5.852461 1.279072 -2.116139 6 H 1.0000 0 1.008 -0.947933 1.963545 -1.216248 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.056858448692 0.00000000 0.00000000 O 1 2 0 2.409806420923 160.56951545 0.00000000 H 1 2 3 1.100517468418 118.06367172 345.17686407 H 1 2 4 1.089453653117 101.52132295 126.04106161 H 1 2 5 1.095200851883 99.29951249 114.50586783 H 3 1 2 0.973443637043 97.77465246 201.00837351 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.886899164270 0.00000000 0.00000000 O 1 2 0 4.553874171310 160.56951545 0.00000000 H 1 2 3 2.079676620906 118.06367172 345.17686407 H 1 2 4 2.058769039991 101.52132295 126.04106161 H 1 2 5 2.069629671696 99.29951249 114.50586783 H 3 1 2 1.839541880820 97.77465246 201.00837351 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1532 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.767675213452 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.333e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32654 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.252 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4130 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8876 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20144 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.248 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5240020769 0.000000000000 0.00700671 0.00042399 0.0143924 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52455835 -0.0005562735 0.002204 0.002204 0.024560 0.001483 *** Restarting incremental Fock matrix formation *** 2 -575.52611619 -0.0015578359 0.001832 0.005504 0.015300 0.000748 3 -575.52618983 -0.0000736464 0.001994 0.010577 0.008622 0.000536 4 -575.52617593 0.0000139001 0.002227 0.006469 0.006611 0.000372 5 -575.52622830 -0.0000523629 0.000131 0.000347 0.000327 0.000024 6 -575.52622839 -0.0000000976 0.000174 0.000228 0.000302 0.000014 7 -575.52622862 -0.0000002256 0.000037 0.000047 0.000082 0.000005 8 -575.52622863 -0.0000000129 0.000024 0.000015 0.000027 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.505073744 Eh New exchange energy = -8.505059181 Eh Exchange energy change after final integration = 0.000014563 Eh Total energy after final integration = -575.526214076 Eh Final COS-X integration done in = 0.867 sec Total Energy : -575.52621408 Eh -15660.86447 eV Last Energy change ... -7.7598e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526214076135 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007629891 0.004733426 0.005036217 2 Cl : -0.004026085 -0.000684001 0.000189665 3 O : -0.004895630 0.001943818 -0.001965969 4 H : 0.002611691 -0.002028955 -0.002685004 5 H : -0.001148241 -0.002846442 -0.002642710 6 H : -0.001387041 0.000173118 -0.000294322 7 H : 0.001123615 -0.001385931 0.002274014 Difference to translation invariance: : -0.0000917998 -0.0000949676 -0.0000881087 Difference to rotation invariance: : -0.0002495271 -0.0004701966 0.0008842693 Norm of the cartesian gradient ... 0.0141157456 RMS gradient ... 0.0030803082 MAX gradient ... 0.0076298913 ------- TIMINGS ------- Total SCF gradient time ... 2.252 sec One electron gradient .... 0.021 sec ( 0.9%) RI-J Coulomb gradient .... 0.185 sec ( 8.2%) COSX gradient .... 1.056 sec ( 46.9%) XC gradient .... 0.785 sec ( 34.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526214076 Eh Current gradient norm .... 0.014115746 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.021806803 0.049700276 0.178477455 0.198603981 0.214479054 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02180680 and components: 1. 0.26358106 2. -0.37414019 3. -0.13581872 4. -0.02522128 5. -0.01840156 6. 0.00476622 7. -0.26438353 8. -0.01588214 9. -0.22024645 10. 0.62412571 11. -0.04794894 12. -0.11963591 13. 0.06835275 14. 0.06198998 15. 0.14571129 16. 0.20916245 17. 0.25998006 18. 0.21180895 19. 0.24565748 Lambda that maximizes along the TS mode: 0.00035362 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00040632 step = 0.00040632 In cycle 2: lambdaN = -0.00040632 step = 0.00000000 Lambda that minimizes along all other modes: -0.00040632 The final length of the internal step .... 0.1343 Converting the step to cartesian space: Initial RMS(Int)= 0.0308107690 Transforming coordinates: Iter 0: RMS(Cart)= 0.0369745003 RMS(Int)= 0.0306781067 Iter 1: RMS(Cart)= 0.0008602008 RMS(Int)= 0.0008187465 Iter 2: RMS(Cart)= 0.0000350042 RMS(Int)= 0.0000326232 Iter 3: RMS(Cart)= 0.0000019058 RMS(Int)= 0.0000018608 Iter 4: RMS(Cart)= 0.0000000867 RMS(Int)= 0.0000000958 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001273308 0.0000050000 NO RMS gradient 0.0024234292 0.0001000000 NO MAX gradient 0.0047107436 0.0003000000 NO RMS step 0.0308107690 0.0020000000 NO MAX step 0.0687868729 0.0040000000 NO ........................................................ Max(Bonds) 0.0294 Max(Angles) 3.94 Max(Dihed) 2.14 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0569 0.003960 -0.0289 2.0279 0.26 2. B(O 2,C 0) 2.4098 -0.003476 0.0294 2.4392 0.37 3. B(H 3,C 0) 1.1005 -0.000454 0.0102 1.1107 4. B(H 4,C 0) 1.0895 -0.000165 0.0020 1.0914 5. B(H 5,C 0) 1.0952 0.000096 0.0006 1.0958 6. B(H 6,O 2) 0.9734 -0.000206 -0.0003 0.9732 7. A(Cl 1,C 0,H 3) 118.06 0.002845 1.49 119.55 0.26 8. A(Cl 1,C 0,H 4) 101.52 -0.000790 0.36 101.88 9. A(O 2,C 0,H 4) 85.96 0.001561 1.41 87.37 10. A(O 2,C 0,H 3) 43.33 -0.004711 -3.94 39.39 0.62 11. A(Cl 1,C 0,H 5) 99.30 -0.000686 0.61 99.91 12. A(O 2,C 0,H 5) 94.40 0.003192 0.30 94.71 13. A(H 3,C 0,H 5) 110.62 -0.001428 -0.33 110.29 14. A(H 4,C 0,H 5) 111.64 -0.002139 -0.23 111.41 15. A(H 3,C 0,H 4) 114.50 0.001807 -2.61 111.90 16. A(C 0,O 2,H 6) 97.77 0.001674 -2.07 95.71 17. D(H 6,O 2,C 0,H 4) 87.31 -0.004408 -0.93 86.38 0.26 18. D(H 6,O 2,C 0,H 5) -24.12 -0.002201 -1.01 -25.13 19. D(H 6,O 2,C 0,H 3) -139.78 0.001605 -2.14 -141.92 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 34 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.180896 1.088517 -0.116976 Cl -5.193964 1.275947 0.041055 O -0.829506 1.727049 -0.003491 H -2.536761 1.989552 -0.033793 H -2.960797 0.349052 0.655026 H -3.108003 0.657268 -1.121714 H -0.517243 1.059976 -0.639537 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.011023 2.056998 -0.221052 1 Cl 17.0000 0 35.453 -9.815169 2.411191 0.077582 2 O 8.0000 0 15.999 -1.567538 3.263649 -0.006597 3 H 1.0000 0 1.008 -4.793784 3.759708 -0.063859 4 H 1.0000 0 1.008 -5.595096 0.659612 1.237819 5 H 1.0000 0 1.008 -5.873274 1.242056 -2.119733 6 H 1.0000 0 1.008 -0.977448 2.003065 -1.208549 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.027940956423 0.00000000 0.00000000 O 1 2 0 2.439188354925 158.29722072 0.00000000 H 1 2 3 1.110717301082 119.66060097 348.70539915 H 1 2 4 1.091438487545 101.98641075 124.58225375 H 1 2 5 1.095805134254 100.01208849 114.83563600 H 3 1 2 0.973163981317 95.70882801 202.32233628 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.832253023401 0.00000000 0.00000000 O 1 2 0 4.609397979858 158.29722072 0.00000000 H 1 2 3 2.098951511252 119.66060097 348.70539915 H 1 2 4 2.062519833482 101.98641075 124.58225375 H 1 2 5 2.070771599885 100.01208849 114.83563600 H 3 1 2 1.839013408086 95.70882801 202.32233628 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.127992013525 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.306e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32651 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4664 Time for grid setup = 0.256 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4130 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8874 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20140 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.258 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5253476790 0.000000000000 0.00461046 0.00029079 0.0085639 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52560295 -0.0002552709 0.001572 0.001572 0.016487 0.001021 *** Restarting incremental Fock matrix formation *** 2 -575.52632821 -0.0007252627 0.001031 0.003930 0.009746 0.000470 3 -575.52637586 -0.0000476490 0.000374 0.001323 0.003444 0.000167 4 -575.52637497 0.0000008946 0.000672 0.000670 0.000943 0.000059 5 -575.52637849 -0.0000035220 0.000157 0.000849 0.000794 0.000042 6 -575.52637801 0.0000004838 0.000250 0.000536 0.000582 0.000028 7 -575.52637875 -0.0000007449 0.000024 0.000035 0.000113 0.000006 8 -575.52637875 -0.0000000032 0.000017 0.000018 0.000046 0.000003 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.506046886 Eh New exchange energy = -8.506043779 Eh Exchange energy change after final integration = 0.000003107 Eh Total energy after final integration = -575.526375652 Eh Final COS-X integration done in = 0.882 sec Total Energy : -575.52637565 Eh -15660.86886 eV Last Energy change ... -6.0786e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526375651955 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.2 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.009576529 0.002487365 0.002186300 2 Cl : -0.003789211 -0.000405372 0.000180869 3 O : -0.006197974 0.000749631 -0.002727034 4 H : 0.001597102 -0.000366128 -0.000439354 5 H : -0.000918933 -0.001561053 -0.001470195 6 H : -0.001631587 0.000487285 -0.000259791 7 H : 0.001296817 -0.001446722 0.002433596 Difference to translation invariance: : -0.0000672571 -0.0000549949 -0.0000956084 Difference to rotation invariance: : -0.0002567507 -0.0005549297 0.0005896693 Norm of the cartesian gradient ... 0.0135878719 RMS gradient ... 0.0029651167 MAX gradient ... 0.0095765291 ------- TIMINGS ------- Total SCF gradient time ... 2.360 sec One electron gradient .... 0.027 sec ( 1.2%) RI-J Coulomb gradient .... 0.184 sec ( 7.8%) COSX gradient .... 1.151 sec ( 48.8%) XC gradient .... 0.798 sec ( 33.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526375652 Eh Current gradient norm .... 0.013587872 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.016955229 0.049043310 0.165447278 0.198632273 0.214488198 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01695523 and components: 1. 0.36073561 2. -0.43974570 3. -0.11586668 4. -0.02624741 5. -0.01266888 6. 0.00344875 7. -0.23008498 8. -0.05761957 9. -0.16940009 10. 0.58966006 11. -0.08837287 12. -0.06184814 13. 0.04386212 14. 0.02969908 15. 0.19238014 16. 0.26595079 17. 0.15984981 18. 0.13030370 19. 0.25463859 Lambda that maximizes along the TS mode: 0.00014119 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00027659 step = 0.00027659 In cycle 2: lambdaN = -0.00027659 step = 0.00000000 Lambda that minimizes along all other modes: -0.00027659 The final length of the internal step .... 0.0987 Converting the step to cartesian space: Initial RMS(Int)= 0.0226378189 Transforming coordinates: Iter 0: RMS(Cart)= 0.0330420913 RMS(Int)= 0.0224575213 Iter 1: RMS(Cart)= 0.0004781302 RMS(Int)= 0.0005582691 Iter 2: RMS(Cart)= 0.0000189181 RMS(Int)= 0.0000167927 Iter 3: RMS(Cart)= 0.0000007546 RMS(Int)= 0.0000008808 Iter 4: RMS(Cart)= 0.0000000327 RMS(Int)= 0.0000000300 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001615758 0.0000050000 NO RMS gradient 0.0019521304 0.0001000000 NO MAX gradient 0.0049013276 0.0003000000 NO RMS step 0.0226378189 0.0020000000 NO MAX step 0.0647786296 0.0040000000 NO ........................................................ Max(Bonds) 0.0177 Max(Angles) 3.71 Max(Dihed) 1.75 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0279 0.003731 0.0092 2.0371 0.36 2. B(O 2,C 0) 2.4392 -0.004901 -0.0177 2.4215 0.44 3. B(H 3,C 0) 1.1107 0.000612 -0.0071 1.1036 4. B(H 4,C 0) 1.0914 -0.000162 -0.0012 1.0903 5. B(H 5,C 0) 1.0958 -0.000080 -0.0011 1.0947 6. B(H 6,O 2) 0.9732 -0.000183 0.0002 0.9734 7. A(Cl 1,C 0,H 3) 119.66 0.001696 -1.60 118.06 8. A(Cl 1,C 0,H 4) 101.99 -0.001096 0.01 102.00 9. A(O 2,C 0,H 4) 87.14 0.000851 -1.22 85.91 10. A(O 2,C 0,H 3) 39.20 -0.002052 3.71 42.92 0.59 11. A(Cl 1,C 0,H 5) 100.01 -0.001001 -0.16 99.85 12. A(O 2,C 0,H 5) 94.68 0.002206 -0.93 93.75 13. A(H 3,C 0,H 5) 110.45 -0.000160 0.23 110.68 14. A(H 4,C 0,H 5) 111.62 -0.000752 0.19 111.81 15. A(H 3,C 0,H 4) 112.31 0.000985 -0.02 112.30 16. A(C 0,O 2,H 6) 95.71 0.001866 0.90 96.60 0.27 17. D(H 6,O 2,C 0,H 4) 86.43 -0.002999 1.75 88.19 18. D(H 6,O 2,C 0,H 5) -25.04 -0.002255 1.40 -23.65 19. D(H 6,O 2,C 0,H 3) -142.06 -0.000138 1.42 -140.63 0.25 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 35 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.174347 1.099180 -0.114914 Cl -5.200243 1.251798 0.034539 O -0.829392 1.692022 0.000545 H -2.574139 2.021156 -0.026863 H -2.941911 0.368386 0.660064 H -3.089938 0.673072 -1.119747 H -0.517201 1.041746 -0.653054 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.998646 2.077149 -0.217156 1 Cl 17.0000 0 35.453 -9.827034 2.365556 0.065269 2 O 8.0000 0 15.999 -1.567324 3.197459 0.001030 3 H 1.0000 0 1.008 -4.864419 3.819431 -0.050764 4 H 1.0000 0 1.008 -5.559406 0.696149 1.247340 5 H 1.0000 0 1.008 -5.839136 1.271921 -2.116014 6 H 1.0000 0 1.008 -0.977368 1.968615 -1.234093 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.037126146358 0.00000000 0.00000000 O 1 2 0 2.421488053994 160.25668336 0.00000000 H 1 2 3 1.103649051289 118.19030969 347.20757570 H 1 2 4 1.090264270496 102.12735577 124.37629459 H 1 2 5 1.094706333952 99.97302504 115.29938155 H 3 1 2 0.973403832769 96.60447711 202.50538849 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.849610516867 0.00000000 0.00000000 O 1 2 0 4.575949258611 160.25668336 0.00000000 H 1 2 3 2.085594454898 118.19030969 347.20757570 H 1 2 4 2.060300884838 102.12735577 124.37629459 H 1 2 5 2.068695168238 99.97302504 115.29938155 H 3 1 2 1.839466661643 96.60447711 202.50538849 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.057421930101 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.318e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32653 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.278 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4129 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8879 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20139 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.259 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5259733108 0.000000000000 0.00370405 0.00023040 0.0084698 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52613661 -0.0001633012 0.001063 0.001063 0.012937 0.000802 *** Restarting incremental Fock matrix formation *** 2 -575.52659419 -0.0004575803 0.000982 0.002952 0.007898 0.000386 3 -575.52661805 -0.0000238590 0.000915 0.005370 0.004442 0.000276 4 -575.52661036 0.0000076914 0.001237 0.003356 0.003115 0.000188 5 -575.52662606 -0.0000157041 0.000047 0.000080 0.000158 0.000009 6 -575.52662610 -0.0000000321 0.000036 0.000058 0.000080 0.000004 7 -575.52662611 -0.0000000159 0.000016 0.000026 0.000034 0.000002 8 -575.52662611 -0.0000000003 0.000009 0.000009 0.000016 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.505838766 Eh New exchange energy = -8.505827275 Eh Exchange energy change after final integration = 0.000011491 Eh Total energy after final integration = -575.526614623 Eh Final COS-X integration done in = 0.839 sec Total Energy : -575.52661462 Eh -15660.87537 eV Last Energy change ... -1.6831e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526614623221 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006686806 0.002718173 0.002283099 2 Cl : -0.003093622 -0.000531614 0.000107901 3 O : -0.005232803 0.001653165 -0.002332062 4 H : 0.002733528 -0.000971010 -0.000596013 5 H : -0.000734005 -0.001738931 -0.001564254 6 H : -0.001522773 0.000230875 -0.000246261 7 H : 0.001083436 -0.001449472 0.002257658 Difference to translation invariance: : -0.0000794326 -0.0000888139 -0.0000899323 Difference to rotation invariance: : -0.0002504843 -0.0005547758 0.0008219062 Norm of the cartesian gradient ... 0.0113277204 RMS gradient ... 0.0024719112 MAX gradient ... 0.0066868063 ------- TIMINGS ------- Total SCF gradient time ... 2.345 sec One electron gradient .... 0.028 sec ( 1.2%) RI-J Coulomb gradient .... 0.195 sec ( 8.3%) COSX gradient .... 1.110 sec ( 47.3%) XC gradient .... 0.829 sec ( 35.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526614623 Eh Current gradient norm .... 0.011327720 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.022007834 0.047475066 0.150332566 0.198568140 0.214515589 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02200783 and components: 1. 0.20495820 2. -0.33755320 3. -0.13454062 4. -0.02415048 5. -0.02220468 6. 0.00521892 7. -0.27177094 8. -0.00050525 9. -0.24946344 10. 0.64545581 11. -0.02908204 12. -0.15832724 13. 0.08933922 14. 0.08757797 15. 0.11325810 16. 0.17447204 17. 0.30035121 18. 0.22556347 19. 0.21498385 Lambda that maximizes along the TS mode: 0.00045677 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00028201 step = 0.00028201 In cycle 2: lambdaN = -0.00028201 step = 0.00000000 Lambda that minimizes along all other modes: -0.00028201 The final length of the internal step .... 0.1488 Converting the step to cartesian space: Initial RMS(Int)= 0.0341307085 Transforming coordinates: Iter 0: RMS(Cart)= 0.0453567310 RMS(Int)= 0.0340147636 Iter 1: RMS(Cart)= 0.0010762890 RMS(Int)= 0.0011671395 Iter 2: RMS(Cart)= 0.0000617114 RMS(Int)= 0.0000559582 Iter 3: RMS(Cart)= 0.0000037707 RMS(Int)= 0.0000040112 Iter 4: RMS(Cart)= 0.0000002318 RMS(Int)= 0.0000002369 Iter 5: RMS(Cart)= 0.0000000159 RMS(Int)= 0.0000000154 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002389713 0.0000050000 NO RMS gradient 0.0019699525 0.0001000000 NO MAX gradient 0.0039891705 0.0003000000 NO RMS step 0.0341307085 0.0020000000 NO MAX step 0.0863032843 0.0040000000 NO ........................................................ Max(Bonds) 0.0318 Max(Angles) 4.94 Max(Dihed) 1.95 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0371 0.003036 -0.0266 2.0105 2. B(O 2,C 0) 2.4215 -0.003948 0.0318 2.4533 0.34 3. B(H 3,C 0) 1.1036 0.000649 0.0098 1.1135 4. B(H 4,C 0) 1.0903 -0.000101 0.0021 1.0924 5. B(H 5,C 0) 1.0947 -0.000000 0.0012 1.0959 6. B(H 6,O 2) 0.9734 -0.000200 -0.0003 0.9731 7. A(Cl 1,C 0,H 3) 118.19 0.002128 2.01 120.20 0.27 8. A(Cl 1,C 0,H 4) 102.13 -0.000694 0.35 102.47 9. A(O 2,C 0,H 4) 85.63 0.001293 1.78 87.40 10. A(O 2,C 0,H 3) 42.69 -0.003989 -4.94 37.75 0.65 11. A(Cl 1,C 0,H 5) 99.97 -0.000635 0.60 100.58 12. A(O 2,C 0,H 5) 93.69 0.002738 0.63 94.32 13. A(H 3,C 0,H 5) 110.88 -0.000455 -0.79 110.10 14. A(H 4,C 0,H 5) 112.03 -0.001102 -0.67 111.36 15. A(H 3,C 0,H 4) 112.79 0.000561 -2.19 110.60 16. A(C 0,O 2,H 6) 96.60 0.001543 -2.16 94.45 17. D(H 6,O 2,C 0,H 4) 88.26 -0.003165 -1.68 86.58 0.30 18. D(H 6,O 2,C 0,H 5) -23.58 -0.001955 -1.29 -24.87 19. D(H 6,O 2,C 0,H 3) -140.77 0.000065 -1.95 -142.71 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 36 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.188864 1.083024 -0.117595 Cl -5.183085 1.287979 0.035144 O -0.828044 1.740547 -0.004802 H -2.524055 1.971548 -0.026125 H -2.965464 0.346531 0.657602 H -3.105709 0.649364 -1.120622 H -0.531949 1.068369 -0.643032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.026080 2.046618 -0.222222 1 Cl 17.0000 0 35.453 -9.794611 2.433927 0.066413 2 O 8.0000 0 15.999 -1.564776 3.289157 -0.009074 3 H 1.0000 0 1.008 -4.769773 3.725686 -0.049369 4 H 1.0000 0 1.008 -5.603914 0.654848 1.242687 5 H 1.0000 0 1.008 -5.868940 1.227120 -2.117669 6 H 1.0000 0 1.008 -1.005239 2.018924 -1.215155 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.010535287008 0.00000000 0.00000000 O 1 2 0 2.453270005218 157.47197744 0.00000000 H 1 2 3 1.113469162057 120.30673573 350.34565003 H 1 2 4 1.092364288842 102.57221978 123.69353957 H 1 2 5 1.095919067533 100.66868976 115.14064541 H 3 1 2 0.973053954362 94.44628605 203.43841109 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.799361075031 0.00000000 0.00000000 O 1 2 0 4.636008442425 157.47197744 0.00000000 H 1 2 3 2.104151774855 120.30673573 350.34565003 H 1 2 4 2.064269344387 102.57221978 123.69353957 H 1 2 5 2.070986902580 100.66868976 115.14064541 H 3 1 2 1.838805487273 94.44628605 203.43841109 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.377986531615 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.286e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32653 Total number of batches ... 513 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.259 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4127 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8868 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20139 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.247 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5252437689 0.000000000000 0.00568050 0.00034258 0.0112194 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52559496 -0.0003511863 0.001769 0.001769 0.020283 0.001210 *** Restarting incremental Fock matrix formation *** 2 -575.52659641 -0.0010014518 0.001306 0.004605 0.011751 0.000566 3 -575.52666458 -0.0000681704 0.000368 0.001305 0.003692 0.000178 4 -575.52666467 -0.0000000975 0.000716 0.000795 0.000932 0.000051 5 -575.52666801 -0.0000033382 0.000092 0.000581 0.000419 0.000029 6 -575.52666785 0.0000001603 0.000182 0.000399 0.000350 0.000020 7 -575.52666815 -0.0000002960 0.000031 0.000060 0.000220 0.000010 8 -575.52666815 -0.0000000047 0.000028 0.000033 0.000086 0.000005 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.506824420 Eh New exchange energy = -8.506824916 Eh Exchange energy change after final integration = -0.000000496 Eh Total energy after final integration = -575.526668665 Eh Final COS-X integration done in = 0.889 sec Total Energy : -575.52666867 Eh -15660.87684 eV Last Energy change ... -1.5901e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3808e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 7 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526668665374 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.009892102 0.002579949 0.000794933 2 Cl : -0.003536498 -0.000240116 0.000151446 3 O : -0.006548639 0.000241037 -0.003063622 4 H : 0.000581729 -0.001001906 0.000686128 5 H : -0.000370591 -0.000802047 -0.000977585 6 H : -0.001379332 0.000641278 -0.000136703 7 H : 0.001318184 -0.001448356 0.002449358 Difference to translation invariance: : -0.0000430451 -0.0000301604 -0.0000960437 Difference to rotation invariance: : -0.0002510313 -0.0006097022 0.0004018396 Norm of the cartesian gradient ... 0.0136298992 RMS gradient ... 0.0029742878 MAX gradient ... 0.0098921018 ------- TIMINGS ------- Total SCF gradient time ... 2.289 sec One electron gradient .... 0.026 sec ( 1.2%) RI-J Coulomb gradient .... 0.175 sec ( 7.6%) COSX gradient .... 1.071 sec ( 46.8%) XC gradient .... 0.822 sec ( 35.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526668665 Eh Current gradient norm .... 0.013629899 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.022597634 0.046534585 0.143028599 0.198557780 0.214550561 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02259763 and components: 1. 0.30582524 2. -0.41810800 3. -0.13284975 4. -0.02590345 5. -0.01808760 6. 0.00344804 7. -0.24062962 8. -0.03749990 9. -0.21514466 10. 0.62741963 11. -0.06709250 12. -0.11456790 13. 0.06979637 14. 0.06265108 15. 0.14434167 16. 0.23616823 17. 0.20905850 18. 0.14630051 19. 0.21354836 Lambda that maximizes along the TS mode: 0.00012756 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00025538 step = 0.00025538 In cycle 2: lambdaN = -0.00025538 step = 0.00000000 Lambda that minimizes along all other modes: -0.00025538 The final length of the internal step .... 0.0847 Converting the step to cartesian space: Initial RMS(Int)= 0.0194375199 Transforming coordinates: Iter 0: RMS(Cart)= 0.0297505158 RMS(Int)= 0.0193342199 Iter 1: RMS(Cart)= 0.0003757913 RMS(Int)= 0.0004385353 Iter 2: RMS(Cart)= 0.0000123301 RMS(Int)= 0.0000115330 Iter 3: RMS(Cart)= 0.0000004284 RMS(Int)= 0.0000005061 Iter 4: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000148 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000540422 0.0000050000 NO RMS gradient 0.0018111264 0.0001000000 NO MAX gradient 0.0053745635 0.0003000000 NO RMS step 0.0194375199 0.0020000000 NO MAX step 0.0551775615 0.0040000000 NO ........................................................ Max(Bonds) 0.0112 Max(Angles) 3.16 Max(Dihed) 1.84 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0105 0.003491 0.0026 2.0131 0.31 2. B(O 2,C 0) 2.4533 -0.005375 -0.0112 2.4421 0.42 3. B(H 3,C 0) 1.1135 -0.000385 -0.0054 1.1080 4. B(H 4,C 0) 1.0924 -0.000221 -0.0009 1.0915 5. B(H 5,C 0) 1.0959 -0.000250 -0.0011 1.0948 6. B(H 6,O 2) 0.9731 -0.000203 0.0003 0.9733 7. A(Cl 1,C 0,H 3) 120.31 0.001326 -1.41 118.90 8. A(Cl 1,C 0,H 4) 102.57 -0.000855 0.18 102.75 9. A(O 2,C 0,H 4) 87.21 0.000244 -1.23 85.98 10. A(O 2,C 0,H 3) 37.61 -0.001090 3.16 40.77 0.63 11. A(Cl 1,C 0,H 5) 100.67 -0.000848 0.06 100.72 12. A(O 2,C 0,H 5) 94.31 0.001453 -1.08 93.23 13. A(H 3,C 0,H 5) 110.22 0.000228 0.29 110.51 14. A(H 4,C 0,H 5) 111.54 -0.000232 0.28 111.82 15. A(H 3,C 0,H 4) 110.95 0.000207 -0.25 110.71 16. A(C 0,O 2,H 6) 94.45 0.001864 0.39 94.84 17. D(H 6,O 2,C 0,H 4) 86.62 -0.002319 1.84 88.46 18. D(H 6,O 2,C 0,H 5) -24.79 -0.002068 1.42 -23.37 19. D(H 6,O 2,C 0,H 3) -142.84 -0.001049 1.09 -141.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 37 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.185173 1.091254 -0.115734 Cl -5.185531 1.267032 0.026539 O -0.825542 1.710139 -0.001438 H -2.557773 1.999054 -0.015786 H -2.949408 0.364398 0.663669 H -3.087423 0.662883 -1.118487 H -0.536320 1.052601 -0.658193 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.019104 2.062171 -0.218705 1 Cl 17.0000 0 35.453 -9.799234 2.394343 0.050152 2 O 8.0000 0 15.999 -1.560048 3.231694 -0.002717 3 H 1.0000 0 1.008 -4.833490 3.777664 -0.029832 4 H 1.0000 0 1.008 -5.573574 0.688612 1.254152 5 H 1.0000 0 1.008 -5.834384 1.252667 -2.113634 6 H 1.0000 0 1.008 -1.013497 1.989128 -1.243805 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 2.013100231677 0.00000000 0.00000000 O 1 2 0 2.442118097936 159.17518575 0.00000000 H 1 2 3 1.108025415209 118.99512666 349.64429132 H 1 2 4 1.091500127482 102.84498650 123.17490957 H 1 2 5 1.094792472300 100.81382749 115.73958045 H 3 1 2 0.973310034173 94.83764406 204.19552466 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.804208118003 0.00000000 0.00000000 O 1 2 0 4.614934391792 159.17518575 0.00000000 H 1 2 3 2.093864584169 118.99512666 349.64429132 H 1 2 4 2.062636316081 102.84498650 123.17490957 H 1 2 5 2.068857946125 100.81382749 115.73958045 H 3 1 2 1.839289407984 94.83764406 204.19552466 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 502 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 62 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.379171652158 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.296e-02 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32655 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.268 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4127 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8871 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20140 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.264 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5263375810 0.000000000000 0.00307796 0.00020629 0.0076785 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52647021 -0.0001326298 0.001014 0.001014 0.010576 0.000707 *** Restarting incremental Fock matrix formation *** 2 -575.52683728 -0.0003670678 0.000888 0.002657 0.006489 0.000327 3 -575.52685364 -0.0000163620 0.000899 0.004652 0.003947 0.000239 4 -575.52685162 0.0000020217 0.000946 0.002736 0.002745 0.000160 5 -575.52686161 -0.0000099939 0.000055 0.000107 0.000192 0.000010 6 -575.52686163 -0.0000000160 0.000067 0.000090 0.000117 0.000006 7 -575.52686167 -0.0000000437 0.000017 0.000026 0.000045 0.000002 8 -575.52686167 -0.0000000024 0.000010 0.000008 0.000022 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.506771700 Eh New exchange energy = -8.506765423 Eh Exchange energy change after final integration = 0.000006277 Eh Total energy after final integration = -575.526855399 Eh Final COS-X integration done in = 1.025 sec Total Energy : -575.52685540 Eh -15660.88192 eV Last Energy change ... -1.0597e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526855398722 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.1 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007000840 0.001876716 0.000209968 2 Cl : -0.002588776 -0.000313317 0.000065947 3 O : -0.005769503 0.001038070 -0.002789765 4 H : 0.001803300 -0.000803099 0.001055451 5 H : -0.000224242 -0.000752027 -0.000832987 6 H : -0.001371108 0.000418381 -0.000088588 7 H : 0.001100553 -0.001527445 0.002295548 Difference to translation invariance: : -0.0000489354 -0.0000627208 -0.0000844251 Difference to rotation invariance: : -0.0002234344 -0.0006248002 0.0006122995 Norm of the cartesian gradient ... 0.0108961890 RMS gradient ... 0.0023777434 MAX gradient ... 0.0070008397 ------- TIMINGS ------- Total SCF gradient time ... 2.396 sec One electron gradient .... 0.033 sec ( 1.4%) RI-J Coulomb gradient .... 0.181 sec ( 7.6%) COSX gradient .... 1.146 sec ( 47.8%) XC gradient .... 0.840 sec ( 35.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526855399 Eh Current gradient norm .... 0.010896189 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.019773076 0.043585494 0.124738968 0.198596702 0.214525550 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01977308 and components: 1. 0.15135284 2. -0.26142040 3. -0.15431147 4. -0.02382904 5. -0.02383202 6. 0.00606271 7. -0.27884518 8. 0.01461203 9. -0.26644451 10. 0.65609208 11. -0.00992925 12. -0.19215649 13. 0.09679501 14. 0.10063717 15. 0.10564396 16. 0.12583714 17. 0.33558098 18. 0.24936059 19. 0.21456636 Lambda that maximizes along the TS mode: 0.00027159 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023638 step = 0.00023638 In cycle 2: lambdaN = -0.00023638 step = 0.00000000 Lambda that minimizes along all other modes: -0.00023638 The final length of the internal step .... 0.1243 Converting the step to cartesian space: Initial RMS(Int)= 0.0285225418 Transforming coordinates: Iter 0: RMS(Cart)= 0.0398989832 RMS(Int)= 0.0284301368 Iter 1: RMS(Cart)= 0.0007875078 RMS(Int)= 0.0008905127 Iter 2: RMS(Cart)= 0.0000412706 RMS(Int)= 0.0000372009 Iter 3: RMS(Cart)= 0.0000021795 RMS(Int)= 0.0000023769 Iter 4: RMS(Cart)= 0.0000001197 RMS(Int)= 0.0000001206 Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000070 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001867333 0.0000050000 NO RMS gradient 0.0016703892 0.0001000000 NO MAX gradient 0.0046458335 0.0003000000 NO RMS step 0.0285225418 0.0020000000 NO MAX step 0.0752959211 0.0040000000 NO ........................................................ Max(Bonds) 0.0247 Max(Angles) 4.31 Max(Dihed) 1.49 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 2.0131 0.002545 -0.0212 1.9919 2. B(O 2,C 0) 2.4421 -0.004646 0.0247 2.4668 0.26 3. B(H 3,C 0) 1.1080 0.000474 0.0095 1.1175 4. B(H 4,C 0) 1.0915 -0.000138 0.0018 1.0933 5. B(H 5,C 0) 1.0948 -0.000224 0.0012 1.0960 6. B(H 6,O 2) 0.9733 -0.000185 -0.0003 0.9730 7. A(Cl 1,C 0,H 3) 119.00 0.001405 1.77 120.76 0.28 8. A(Cl 1,C 0,H 4) 102.84 -0.000527 0.31 103.15 9. A(O 2,C 0,H 4) 85.79 0.000669 1.52 87.32 0.27 10. A(O 2,C 0,H 3) 40.63 -0.002494 -4.31 36.31 0.66 11. A(Cl 1,C 0,H 5) 100.81 -0.000552 0.50 101.32 12. A(O 2,C 0,H 5) 93.20 0.001840 0.63 93.82 13. A(H 3,C 0,H 5) 110.65 0.000255 -0.82 109.83 14. A(H 4,C 0,H 5) 111.97 -0.000311 -0.74 111.24 15. A(H 3,C 0,H 4) 111.03 -0.000349 -1.72 109.31 16. A(C 0,O 2,H 6) 94.84 0.001479 -1.73 93.10 17. D(H 6,O 2,C 0,H 4) 88.50 -0.002188 -1.49 87.01 0.34 18. D(H 6,O 2,C 0,H 5) -23.32 -0.001792 -0.99 -24.31 19. D(H 6,O 2,C 0,H 3) -141.83 -0.001245 -1.43 -143.26 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 38 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.196980 1.077855 -0.117855 Cl -5.171122 1.299263 0.028233 O -0.826703 1.751735 -0.004962 H -2.512827 1.955806 -0.018207 H -2.968938 0.344615 0.660387 H -3.101321 0.641522 -1.118713 H -0.549279 1.076564 -0.648313 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.041416 2.036850 -0.222713 1 Cl 17.0000 0 35.453 -9.772005 2.455251 0.053353 2 O 8.0000 0 15.999 -1.562243 3.310300 -0.009376 3 H 1.0000 0 1.008 -4.748555 3.695939 -0.034406 4 H 1.0000 0 1.008 -5.610481 0.651228 1.247950 5 H 1.0000 0 1.008 -5.860647 1.212300 -2.114062 6 H 1.0000 0 1.008 -1.037986 2.034411 -1.225135 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.991883850798 0.00000000 0.00000000 O 1 2 0 2.466793666404 156.72126967 0.00000000 H 1 2 3 1.117494563327 120.85713938 351.83527988 H 1 2 4 1.093299262697 103.24200880 122.84533868 H 1 2 5 1.096017766962 101.40406511 115.45506393 H 3 1 2 0.972996399958 93.10380847 204.71644704 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.764114968588 0.00000000 0.00000000 O 1 2 0 4.661564458395 156.72126967 0.00000000 H 1 2 3 2.111758680834 120.85713938 351.83527988 H 1 2 4 2.066036188915 103.24200880 122.84533868 H 1 2 5 2.071173417470 101.40406511 115.45506393 H 3 1 2 1.838696725212 93.10380847 204.71644704 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.658482668135 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.267e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32658 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4665 Time for grid setup = 0.273 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4127 Total number of batches ... 69 Average number of points per batch ... 59 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8866 Total number of batches ... 140 Average number of points per batch ... 63 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20140 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.248 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5259106382 0.000000000000 0.00507870 0.00029996 0.0099222 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52617747 -0.0002668292 0.001555 0.001555 0.017906 0.001061 *** Restarting incremental Fock matrix formation *** 2 -575.52693873 -0.0007612617 0.001215 0.003889 0.010361 0.000498 3 -575.52699119 -0.0000524621 0.000283 0.002250 0.002788 0.000147 4 -575.52699066 0.0000005312 0.000492 0.001229 0.001246 0.000070 5 -575.52699343 -0.0000027731 0.000135 0.000332 0.000872 0.000047 6 -575.52699329 0.0000001459 0.000238 0.000270 0.000312 0.000020 7 -575.52699376 -0.0000004707 0.000033 0.000048 0.000176 0.000008 8 -575.52699376 -0.0000000054 0.000021 0.000026 0.000071 0.000004 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.507594618 Eh New exchange energy = -8.507596912 Eh Exchange energy change after final integration = -0.000002294 Eh Total energy after final integration = -575.526996066 Eh Final COS-X integration done in = 1.062 sec Total Energy : -575.52699607 Eh -15660.88575 eV Last Energy change ... -9.3117e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 8 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.526996066340 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 1.3 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.009326465 0.002107808 -0.000571647 2 Cl : -0.003043788 -0.000060819 0.000113707 3 O : -0.006793113 -0.000223060 -0.003364357 4 H : -0.000056248 -0.000993506 0.001832021 5 H : 0.000254787 -0.000121836 -0.000571368 6 H : -0.001035656 0.000768923 0.000037305 7 H : 0.001333218 -0.001480967 0.002433079 Difference to translation invariance: : -0.0000143356 -0.0000034576 -0.0000912600 Difference to rotation invariance: : -0.0002285392 -0.0006602800 0.0001898372 Norm of the cartesian gradient ... 0.0132233683 RMS gradient ... 0.0028855755 MAX gradient ... 0.0093264654 ------- TIMINGS ------- Total SCF gradient time ... 2.758 sec One electron gradient .... 0.047 sec ( 1.7%) RI-J Coulomb gradient .... 0.257 sec ( 9.3%) COSX gradient .... 1.284 sec ( 46.6%) XC gradient .... 0.908 sec ( 32.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.526996066 Eh Current gradient norm .... 0.013223368 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.024283091 0.041445995 0.116890280 0.198577919 0.214545737 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02428309 and components: 1. 0.28067276 2. -0.39180449 3. -0.15289516 4. -0.02612537 5. -0.02060052 6. 0.00353590 7. -0.23846794 8. -0.02586410 9. -0.24095372 10. 0.64931701 11. -0.05439992 12. -0.15243552 13. 0.07531552 14. 0.07327961 15. 0.12539063 16. 0.21569429 17. 0.21846088 18. 0.14298636 19. 0.19583960 Lambda that maximizes along the TS mode: 0.00023377 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00026708 step = 0.00026708 In cycle 2: lambdaN = -0.00026708 step = 0.00000000 Lambda that minimizes along all other modes: -0.00026708 The final length of the internal step .... 0.1082 Converting the step to cartesian space: Initial RMS(Int)= 0.0248160820 Transforming coordinates: Iter 0: RMS(Cart)= 0.0391076138 RMS(Int)= 0.0247612667 Iter 1: RMS(Cart)= 0.0006438617 RMS(Int)= 0.0007469926 Iter 2: RMS(Cart)= 0.0000272819 RMS(Int)= 0.0000253799 Iter 3: RMS(Cart)= 0.0000012499 RMS(Int)= 0.0000014591 Iter 4: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000559 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001406676 0.0000050000 NO RMS gradient 0.0017612465 0.0001000000 NO MAX gradient 0.0057544619 0.0003000000 NO RMS step 0.0248160820 0.0020000000 NO MAX step 0.0704917157 0.0040000000 NO ........................................................ Max(Bonds) 0.0122 Max(Angles) 4.04 Max(Dihed) 2.36 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9919 0.003018 0.0032 1.9951 0.28 2. B(O 2,C 0) 2.4668 -0.005754 -0.0122 2.4545 0.39 3. B(H 3,C 0) 1.1175 -0.000647 -0.0081 1.1093 4. B(H 4,C 0) 1.0933 -0.000262 -0.0012 1.0921 5. B(H 5,C 0) 1.0960 -0.000447 -0.0014 1.0946 6. B(H 6,O 2) 0.9730 -0.000195 0.0003 0.9733 7. A(Cl 1,C 0,H 3) 120.86 0.000884 -1.73 119.13 8. A(Cl 1,C 0,H 4) 103.24 -0.000530 0.25 103.49 9. A(O 2,C 0,H 4) 87.15 -0.000448 -1.67 85.47 10. A(O 2,C 0,H 3) 36.20 -0.000059 4.04 40.24 0.65 11. A(Cl 1,C 0,H 5) 101.40 -0.000598 0.11 101.51 12. A(O 2,C 0,H 5) 93.82 0.000652 -1.49 92.33 13. A(H 3,C 0,H 5) 109.92 0.000561 0.40 110.32 14. A(H 4,C 0,H 5) 111.40 0.000165 0.42 111.82 15. A(H 3,C 0,H 4) 109.62 -0.000520 -0.07 109.54 16. A(C 0,O 2,H 6) 93.10 0.001832 0.37 93.48 17. D(H 6,O 2,C 0,H 4) 87.04 -0.001716 2.36 89.40 18. D(H 6,O 2,C 0,H 5) -24.23 -0.001840 1.80 -22.43 19. D(H 6,O 2,C 0,H 3) -143.37 -0.001910 1.42 -141.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 39 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.192495 1.088799 -0.115014 Cl -5.174853 1.271038 0.017057 O -0.821213 1.712330 -0.000804 H -2.557352 1.991635 -0.004846 H -2.948726 0.367581 0.668052 H -3.077238 0.660339 -1.115680 H -0.555293 1.055637 -0.668195 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.032941 2.057533 -0.217345 1 Cl 17.0000 0 35.453 -9.779055 2.401913 0.032234 2 O 8.0000 0 15.999 -1.551868 3.235834 -0.001520 3 H 1.0000 0 1.008 -4.832695 3.763645 -0.009158 4 H 1.0000 0 1.008 -5.572284 0.694628 1.262436 5 H 1.0000 0 1.008 -5.815137 1.247860 -2.108330 6 H 1.0000 0 1.008 -1.049351 1.994865 -1.262705 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.995093589095 0.00000000 0.00000000 O 1 2 0 2.454548782567 159.00719734 0.00000000 H 1 2 3 1.109349286678 119.20714183 351.04979829 H 1 2 4 1.092140890584 103.57009634 122.26340607 H 1 2 5 1.094621008825 101.58909528 116.21186376 H 3 1 2 0.973328639604 93.47674663 205.83030925 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.770180494932 0.00000000 0.00000000 O 1 2 0 4.638424981401 159.00719734 0.00000000 H 1 2 3 2.096366338682 119.20714183 351.04979829 H 1 2 4 2.063847182861 103.57009634 122.26340607 H 1 2 5 2.068533927116 101.58909528 116.21186376 H 3 1 2 1.839324567153 93.47674663 205.83030925 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 504 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.637996211347 Eh SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.281e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32664 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.218 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4126 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8871 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20145 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.208 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5262124118 0.000000000000 0.00396978 0.00027332 0.0100359 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52644591 -0.0002335022 0.001350 0.001350 0.013445 0.000933 *** Restarting incremental Fock matrix formation *** 2 -575.52708860 -0.0006426839 0.001215 0.003652 0.008574 0.000435 3 -575.52711452 -0.0000259227 0.001262 0.006095 0.005220 0.000315 4 -575.52711664 -0.0000021187 0.001113 0.003459 0.003593 0.000206 5 -575.52713149 -0.0000148465 0.000098 0.000250 0.000370 0.000019 6 -575.52713150 -0.0000000131 0.000147 0.000180 0.000204 0.000012 7 -575.52713166 -0.0000001611 0.000019 0.000026 0.000049 0.000003 8 -575.52713166 -0.0000000050 0.000014 0.000008 0.000018 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.507514416 Eh New exchange energy = -8.507508154 Eh Exchange energy change after final integration = 0.000006262 Eh Total energy after final integration = -575.527125405 Eh Final COS-X integration done in = 0.707 sec Total Energy : -575.52712541 Eh -15660.88927 eV Last Energy change ... -2.0960e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 5 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527125405015 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.1 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005958053 0.001491577 -0.001166115 2 Cl : -0.001861361 -0.000191893 0.000009076 3 O : -0.005725849 0.000821897 -0.002991787 4 H : 0.001323833 -0.001001451 0.002167095 5 H : 0.000320216 -0.000072672 -0.000403869 6 H : -0.001045692 0.000491754 0.000063814 7 H : 0.001015217 -0.001591040 0.002256190 Difference to translation invariance: : -0.0000155828 -0.0000518268 -0.0000655962 Difference to rotation invariance: : -0.0001604249 -0.0006595283 0.0004716738 Norm of the cartesian gradient ... 0.0101346313 RMS gradient ... 0.0022115579 MAX gradient ... 0.0059580532 ------- TIMINGS ------- Total SCF gradient time ... 1.852 sec One electron gradient .... 0.017 sec ( 0.9%) RI-J Coulomb gradient .... 0.146 sec ( 7.9%) COSX gradient .... 0.877 sec ( 47.3%) XC gradient .... 0.657 sec ( 35.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527125405 Eh Current gradient norm .... 0.010134631 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020361939 0.038425406 0.106206670 0.198597474 0.214503222 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02036194 and components: 1. 0.17312889 2. -0.24845381 3. -0.16711405 4. -0.02498141 5. -0.02331586 6. 0.00629400 7. -0.27385793 8. 0.00523719 9. -0.26210487 10. 0.66795571 11. -0.01735428 12. -0.19573289 13. 0.09193597 14. 0.09595248 15. 0.12698604 16. 0.12639837 17. 0.31524153 18. 0.22633784 19. 0.22426237 Lambda that maximizes along the TS mode: 0.00011067 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021981 step = 0.00021981 In cycle 2: lambdaN = -0.00021981 step = 0.00000000 Lambda that minimizes along all other modes: -0.00021981 The final length of the internal step .... 0.0865 Converting the step to cartesian space: Initial RMS(Int)= 0.0198460254 Transforming coordinates: Iter 0: RMS(Cart)= 0.0269397441 RMS(Int)= 0.0197923424 Iter 1: RMS(Cart)= 0.0003556668 RMS(Int)= 0.0003857838 Iter 2: RMS(Cart)= 0.0000111539 RMS(Int)= 0.0000098709 Iter 3: RMS(Cart)= 0.0000003714 RMS(Int)= 0.0000004020 Iter 4: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000130 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001293387 0.0000050000 NO RMS gradient 0.0015351726 0.0001000000 NO MAX gradient 0.0047797973 0.0003000000 NO RMS step 0.0198460254 0.0020000000 NO MAX step 0.0482811298 0.0040000000 NO ........................................................ Max(Bonds) 0.0203 Max(Angles) 2.77 Max(Dihed) 0.74 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9951 0.001832 -0.0187 1.9764 2. B(O 2,C 0) 2.4545 -0.004780 0.0203 2.4749 3. B(H 3,C 0) 1.1093 0.000170 0.0065 1.1158 4. B(H 4,C 0) 1.0921 -0.000166 0.0013 1.0934 5. B(H 5,C 0) 1.0946 -0.000379 0.0007 1.0953 6. B(H 6,O 2) 0.9733 -0.000186 -0.0001 0.9732 7. A(Cl 1,C 0,H 3) 119.21 0.001047 0.99 120.20 0.27 8. A(Cl 1,C 0,H 4) 103.57 -0.000199 0.37 103.94 9. A(O 2,C 0,H 4) 85.34 0.000184 0.89 86.23 0.26 10. A(O 2,C 0,H 3) 40.14 -0.001797 -2.77 37.37 0.67 11. A(Cl 1,C 0,H 5) 101.59 -0.000294 0.51 102.10 12. A(O 2,C 0,H 5) 92.31 0.001120 0.23 92.53 13. A(H 3,C 0,H 5) 110.43 0.000579 -0.54 109.89 14. A(H 4,C 0,H 5) 111.93 0.000063 -0.46 111.47 15. A(H 3,C 0,H 4) 109.78 -0.001160 -1.28 108.50 16. A(C 0,O 2,H 6) 93.48 0.001267 -1.53 91.95 17. D(H 6,O 2,C 0,H 4) 89.43 -0.001552 -0.46 88.97 0.32 18. D(H 6,O 2,C 0,H 5) -22.40 -0.001537 -0.13 -22.53 19. D(H 6,O 2,C 0,H 3) -142.01 -0.002130 -0.74 -142.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 40 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.201646 1.078711 -0.116117 Cl -5.161908 1.294085 0.015137 O -0.819246 1.739077 -0.001827 H -2.530139 1.962750 -0.003944 H -2.962072 0.355159 0.667848 H -3.083718 0.644318 -1.114690 H -0.568441 1.073261 -0.665837 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.050235 2.038468 -0.219430 1 Cl 17.0000 0 35.453 -9.754592 2.445465 0.028604 2 O 8.0000 0 15.999 -1.548150 3.286378 -0.003452 3 H 1.0000 0 1.008 -4.781269 3.709060 -0.007453 4 H 1.0000 0 1.008 -5.597506 0.671154 1.262051 5 H 1.0000 0 1.008 -5.827383 1.217584 -2.106459 6 H 1.0000 0 1.008 -1.074197 2.028170 -1.258249 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.976420372783 0.00000000 0.00000000 O 1 2 0 2.474869560772 157.31258286 0.00000000 H 1 2 3 1.115809793501 120.25694169 352.73135708 H 1 2 4 1.093400635383 103.99358533 121.84254144 H 1 2 5 1.095331402822 102.15423557 116.18274833 H 3 1 2 0.973201997055 91.94974981 206.79882478 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.734893230063 0.00000000 0.00000000 O 1 2 0 4.676825687037 157.31258286 0.00000000 H 1 2 3 2.108574927265 120.25694169 352.73135708 H 1 2 4 2.066227755530 103.99358533 121.84254144 H 1 2 5 2.069876377216 102.15423557 116.18274833 H 3 1 2 1.839085247418 91.94974981 206.79882478 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.884609529155 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.258e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32665 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.234 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4128 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8863 Total number of batches ... 140 Average number of points per batch ... 63 Average number of grid points per atom ... 1266 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20144 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.218 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -575.52679774 -575.5267977411 0.002932 0.002932 0.011624 0.000688 *** Restarting incremental Fock matrix formation *** 1 -575.52722403 -0.0004262922 0.001182 0.007193 0.010714 0.000567 2 -575.52729811 -0.0000740790 0.000742 0.003037 0.009708 0.000428 3 -575.52727725 0.0000208645 0.001469 0.001776 0.005598 0.000251 4 -575.52730738 -0.0000301363 0.000077 0.000115 0.000319 0.000019 5 -575.52730739 -0.0000000018 0.000078 0.000069 0.000207 0.000010 6 -575.52730753 -0.0000001420 0.000024 0.000054 0.000081 0.000004 7 -575.52730753 0.0000000008 0.000024 0.000028 0.000054 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Old exchange energy = -8.508244359 Eh New exchange energy = -8.508242284 Eh Exchange energy change after final integration = 0.000002074 Eh Total energy after final integration = -575.527305457 Eh Final COS-X integration done in = 0.731 sec Total Energy : -575.52730546 Eh -15660.89417 eV Last Energy change ... -4.7377e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 5 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527305457305 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006755847 0.001235834 -0.001990431 2 Cl : -0.001701676 -0.000001566 0.000015399 3 O : -0.006166575 0.000064488 -0.003387101 4 H : 0.000090985 -0.000846559 0.002956967 5 H : 0.000708031 0.000427731 -0.000162601 6 H : -0.000809815 0.000720356 0.000180664 7 H : 0.001136977 -0.001609277 0.002323540 Difference to translation invariance: : 0.0000137741 -0.0000089928 -0.0000635639 Difference to rotation invariance: : -0.0001422752 -0.0007011606 0.0001455254 Norm of the cartesian gradient ... 0.0111444042 RMS gradient ... 0.0024319084 MAX gradient ... 0.0067558467 ------- TIMINGS ------- Total SCF gradient time ... 1.864 sec One electron gradient .... 0.017 sec ( 0.9%) RI-J Coulomb gradient .... 0.152 sec ( 8.2%) COSX gradient .... 0.868 sec ( 46.6%) XC gradient .... 0.668 sec ( 35.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527305457 Eh Current gradient norm .... 0.011144404 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.023344370 0.032985964 0.093995847 0.198507247 0.214502135 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02334437 and components: 1. 0.29133418 2. -0.43787853 3. -0.14918800 4. -0.02557046 5. -0.02143867 6. 0.00228890 7. -0.21676294 8. -0.02739706 9. -0.25064976 10. 0.64605410 11. -0.05681524 12. -0.15938987 13. 0.07551989 14. 0.06998582 15. 0.10203015 16. 0.24028904 17. 0.17597910 18. 0.09524164 19. 0.15697163 Lambda that maximizes along the TS mode: 0.00025196 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00025214 step = 0.00025214 In cycle 2: lambdaN = -0.00025215 step = 0.00000000 Lambda that minimizes along all other modes: -0.00025215 The final length of the internal step .... 0.1183 Converting the step to cartesian space: Initial RMS(Int)= 0.0271289243 Transforming coordinates: Iter 0: RMS(Cart)= 0.0445931834 RMS(Int)= 0.0270845190 Iter 1: RMS(Cart)= 0.0008013474 RMS(Int)= 0.0009097724 Iter 2: RMS(Cart)= 0.0000352962 RMS(Int)= 0.0000319874 Iter 3: RMS(Cart)= 0.0000017605 RMS(Int)= 0.0000020293 Iter 4: RMS(Cart)= 0.0000000917 RMS(Int)= 0.0000000849 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001800523 0.0000050000 NO RMS gradient 0.0015936801 0.0001000000 NO MAX gradient 0.0053132988 0.0003000000 NO RMS step 0.0271289243 0.0020000000 NO MAX step 0.0771559707 0.0040000000 NO ........................................................ Max(Bonds) 0.0138 Max(Angles) 4.42 Max(Dihed) 2.46 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9764 0.001692 0.0039 1.9803 0.29 2. B(O 2,C 0) 2.4749 -0.005313 -0.0138 2.4611 0.44 3. B(H 3,C 0) 1.1158 -0.000315 -0.0094 1.1064 4. B(H 4,C 0) 1.0934 -0.000236 -0.0013 1.0921 5. B(H 5,C 0) 1.0953 -0.000554 -0.0015 1.0938 6. B(H 6,O 2) 0.9732 -0.000178 0.0003 0.9735 7. A(Cl 1,C 0,H 3) 120.26 0.000477 -1.69 118.57 8. A(Cl 1,C 0,H 4) 103.99 -0.000132 0.34 104.34 9. A(O 2,C 0,H 4) 86.13 -0.000621 -2.01 84.12 0.25 10. A(O 2,C 0,H 3) 37.31 -0.000002 4.42 41.73 0.65 11. A(Cl 1,C 0,H 5) 102.15 -0.000253 0.19 102.35 12. A(O 2,C 0,H 5) 92.54 0.000268 -1.83 90.70 13. A(H 3,C 0,H 5) 109.94 0.000894 0.32 110.26 14. A(H 4,C 0,H 5) 111.57 0.000443 0.41 111.98 15. A(H 3,C 0,H 4) 108.68 -0.001353 -0.03 108.65 16. A(C 0,O 2,H 6) 91.95 0.001413 0.33 92.28 17. D(H 6,O 2,C 0,H 4) 88.98 -0.001114 2.46 91.44 18. D(H 6,O 2,C 0,H 5) -22.48 -0.001530 1.89 -20.58 19. D(H 6,O 2,C 0,H 3) -142.81 -0.002738 1.56 -141.26 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 41 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.196974 1.092385 -0.112484 Cl -5.166817 1.260345 0.002769 O -0.813368 1.694313 0.002060 H -2.579207 2.001962 0.010556 H -2.938370 0.381746 0.675455 H -3.055174 0.668052 -1.110647 H -0.577260 1.048558 -0.687138 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.041406 2.064308 -0.212564 1 Cl 17.0000 0 35.453 -9.763870 2.381706 0.005232 2 O 8.0000 0 15.999 -1.537042 3.201788 0.003892 3 H 1.0000 0 1.008 -4.873994 3.783160 0.019948 4 H 1.0000 0 1.008 -5.552715 0.721396 1.276425 5 H 1.0000 0 1.008 -5.773443 1.262434 -2.098819 6 H 1.0000 0 1.008 -1.090862 1.981487 -1.298502 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.980347170793 0.00000000 0.00000000 O 1 2 0 2.461101115252 160.03862642 0.00000000 H 1 2 3 1.106393575477 118.63328399 351.85251280 H 1 2 4 1.092122123044 104.40259206 121.30269800 H 1 2 5 1.093844466670 102.41293340 116.95040162 H 3 1 2 0.973519648110 92.27592640 207.93237839 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.742313802885 0.00000000 0.00000000 O 1 2 0 4.650807095714 160.03862642 0.00000000 H 1 2 3 2.090780853981 118.63328399 351.85251280 H 1 2 4 2.063811717350 104.40259206 121.30269800 H 1 2 5 2.067066475112 102.41293340 116.95040162 H 3 1 2 1.839685520919 92.27592640 207.93237839 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 504 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1534 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.858389000313 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.271e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32665 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.233 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4128 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8870 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20144 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.200 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5262970927 0.000000000000 0.00424270 0.00030404 0.0115448 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52658459 -0.0002875016 0.001332 0.001332 0.014277 0.001039 *** Restarting incremental Fock matrix formation *** 2 -575.52737647 -0.0007918740 0.001326 0.004067 0.009677 0.000482 3 -575.52741008 -0.0000336154 0.001240 0.006511 0.005698 0.000351 4 -575.52740989 0.0000001940 0.001195 0.003778 0.003945 0.000231 5 -575.52742910 -0.0000192150 0.000106 0.000270 0.000398 0.000021 6 -575.52742911 -0.0000000098 0.000158 0.000191 0.000219 0.000012 7 -575.52742930 -0.0000001886 0.000020 0.000025 0.000044 0.000003 8 -575.52742931 -0.0000000056 0.000015 0.000009 0.000015 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.508194220 Eh New exchange energy = -8.508181799 Eh Exchange energy change after final integration = 0.000012421 Eh Total energy after final integration = -575.527416890 Eh Final COS-X integration done in = 0.738 sec Total Energy : -575.52741689 Eh -15660.89720 eV Last Energy change ... -2.1817e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527416889869 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003454459 0.001319931 -0.002398550 2 Cl : -0.000641635 -0.000165019 -0.000075698 3 O : -0.004987087 0.001092641 -0.002901287 4 H : 0.001268642 -0.001658515 0.003047823 5 H : 0.000821766 0.000547874 -0.000054115 6 H : -0.000639676 0.000465977 0.000263095 7 H : 0.000742901 -0.001673688 0.002093038 Difference to translation invariance: : 0.0000193703 -0.0000707991 -0.0000256953 Difference to rotation invariance: : -0.0000344552 -0.0006372854 0.0004423499 Norm of the cartesian gradient ... 0.0087984543 RMS gradient ... 0.0019199801 MAX gradient ... 0.0049870868 ------- TIMINGS ------- Total SCF gradient time ... 1.970 sec One electron gradient .... 0.018 sec ( 0.9%) RI-J Coulomb gradient .... 0.151 sec ( 7.7%) COSX gradient .... 0.919 sec ( 46.6%) XC gradient .... 0.726 sec ( 36.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527416890 Eh Current gradient norm .... 0.008798454 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.021693208 0.028765625 0.088178587 0.198390097 0.214444285 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02169321 and components: 1. 0.22774373 2. -0.30035003 3. -0.15823267 4. -0.02548367 5. -0.02249922 6. 0.00534369 7. -0.26212068 8. -0.01557496 9. -0.25134211 10. 0.67873512 11. -0.03801225 12. -0.17988701 13. 0.09460540 14. 0.08660659 15. 0.14626795 16. 0.16866204 17. 0.26070134 18. 0.16094541 19. 0.21197139 Lambda that maximizes along the TS mode: 0.00008073 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021868 step = 0.00021868 In cycle 2: lambdaN = -0.00021868 step = 0.00000000 Lambda that minimizes along all other modes: -0.00021868 The final length of the internal step .... 0.0822 Converting the step to cartesian space: Initial RMS(Int)= 0.0188489335 Transforming coordinates: Iter 0: RMS(Cart)= 0.0232807365 RMS(Int)= 0.0188205826 Iter 1: RMS(Cart)= 0.0002681239 RMS(Int)= 0.0002734394 Iter 2: RMS(Cart)= 0.0000059087 RMS(Int)= 0.0000048551 Iter 3: RMS(Cart)= 0.0000001506 RMS(Int)= 0.0000001433 Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000033 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001114326 0.0000050000 NO RMS gradient 0.0014620263 0.0001000000 NO MAX gradient 0.0043007883 0.0003000000 NO RMS step 0.0188489335 0.0020000000 NO MAX step 0.0446817161 0.0040000000 NO ........................................................ Max(Bonds) 0.0236 Max(Angles) 2.10 Max(Dihed) 0.58 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9803 0.000624 -0.0199 1.9605 2. B(O 2,C 0) 2.4611 -0.004301 0.0236 2.4847 0.30 3. B(H 3,C 0) 1.1064 -0.000306 0.0050 1.1114 4. B(H 4,C 0) 1.0921 -0.000200 0.0011 1.0932 5. B(H 5,C 0) 1.0938 -0.000521 0.0005 1.0944 6. B(H 6,O 2) 0.9735 -0.000174 0.0000 0.9735 7. A(Cl 1,C 0,H 3) 118.63 0.000952 0.57 119.21 0.26 8. A(Cl 1,C 0,H 4) 104.40 0.000250 0.47 104.87 9. A(O 2,C 0,H 4) 84.04 0.000003 0.60 84.65 0.25 10. A(O 2,C 0,H 3) 41.67 -0.001945 -2.10 39.57 0.68 11. A(Cl 1,C 0,H 5) 102.41 0.000096 0.61 103.03 12. A(O 2,C 0,H 5) 90.68 0.000559 -0.05 90.63 13. A(H 3,C 0,H 5) 110.37 0.000723 -0.47 109.90 14. A(H 4,C 0,H 5) 112.04 0.000242 -0.32 111.72 15. A(H 3,C 0,H 4) 108.81 -0.002127 -0.96 107.85 16. A(C 0,O 2,H 6) 92.28 0.000741 -1.81 90.47 17. D(H 6,O 2,C 0,H 4) 91.49 -0.000968 0.28 91.77 0.26 18. D(H 6,O 2,C 0,H 5) -20.60 -0.001151 0.58 -20.02 19. D(H 6,O 2,C 0,H 3) -141.28 -0.002881 -0.19 -141.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 42 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.205930 1.082544 -0.112527 Cl -5.153238 1.280958 -0.002389 O -0.805777 1.714928 0.002877 H -2.561075 1.978967 0.013246 H -2.950786 0.371668 0.677787 H -3.057240 0.652877 -1.107969 H -0.593124 1.065417 -0.690456 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.058329 2.045713 -0.212645 1 Cl 17.0000 0 35.453 -9.738209 2.420660 -0.004514 2 O 8.0000 0 15.999 -1.522698 3.240745 0.005437 3 H 1.0000 0 1.008 -4.839731 3.739706 0.025032 4 H 1.0000 0 1.008 -5.576177 0.702351 1.280831 5 H 1.0000 0 1.008 -5.777346 1.233759 -2.093758 6 H 1.0000 0 1.008 -1.120842 2.013346 -1.304772 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.960487191903 0.00000000 0.00000000 O 1 2 0 2.484745661060 158.60617169 0.00000000 H 1 2 3 1.111409095549 119.23063876 353.55370175 H 1 2 4 1.093178443076 104.89363553 120.87497894 H 1 2 5 1.094362021038 103.04945396 117.08221558 H 3 1 2 0.973548769222 90.46532078 209.67318419 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.704783881758 0.00000000 0.00000000 O 1 2 0 4.695488811853 158.60617169 0.00000000 H 1 2 3 2.100258813336 119.23063876 353.55370175 H 1 2 4 2.065807872921 104.89363553 120.87497894 H 1 2 5 2.068044511126 103.04945396 117.08221558 H 3 1 2 1.839740551845 90.46532078 209.67318419 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 505 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1533 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 32 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.089010194648 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.250e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32665 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.212 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4126 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8868 Total number of batches ... 141 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20144 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.196 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5271712798 0.000000000000 0.00297085 0.00018776 0.0063066 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52727677 -0.0001054896 0.000991 0.000991 0.010954 0.000664 *** Restarting incremental Fock matrix formation *** 2 -575.52757580 -0.0002990281 0.000613 0.003397 0.006994 0.000328 3 -575.52759385 -0.0000180542 0.000445 0.001784 0.005576 0.000251 4 -575.52759115 0.0000027041 0.000562 0.001064 0.003460 0.000152 5 -575.52759771 -0.0000065636 0.000192 0.000542 0.000927 0.000043 6 -575.52759741 0.0000003042 0.000281 0.000309 0.000533 0.000027 7 -575.52759808 -0.0000006743 0.000011 0.000011 0.000022 0.000002 8 -575.52759808 -0.0000000003 0.000008 0.000004 0.000010 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.508920881 Eh New exchange energy = -8.508908662 Eh Exchange energy change after final integration = 0.000012219 Eh Total energy after final integration = -575.527585864 Eh Final COS-X integration done in = 0.826 sec Total Energy : -575.52758586 Eh -15660.90180 eV Last Energy change ... -1.4298e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527585863609 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003381327 0.000550311 -0.003237093 2 Cl : -0.000023605 0.000021085 -0.000081949 3 O : -0.004929908 0.000612934 -0.003184805 4 H : 0.000209679 -0.001069650 0.003824944 5 H : 0.001092650 0.000949115 0.000170752 6 H : -0.000451627 0.000658034 0.000370120 7 H : 0.000768675 -0.001767576 0.002121763 Difference to translation invariance: : 0.0000471917 -0.0000457467 -0.0000162679 Difference to rotation invariance: : 0.0000072869 -0.0006769086 0.0001657756 Norm of the cartesian gradient ... 0.0091639821 RMS gradient ... 0.0019997448 MAX gradient ... 0.0049299080 ------- TIMINGS ------- Total SCF gradient time ... 1.817 sec One electron gradient .... 0.017 sec ( 0.9%) RI-J Coulomb gradient .... 0.171 sec ( 9.4%) COSX gradient .... 0.899 sec ( 49.5%) XC gradient .... 0.575 sec ( 31.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527585864 Eh Current gradient norm .... 0.009163982 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.022112594 0.022138331 0.079883499 0.198285681 0.214405405 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02211259 and components: 1. 0.25358909 2. -0.46279566 3. -0.13902941 4. -0.02418815 5. -0.02455796 6. 0.00166714 7. -0.21137577 8. -0.01420702 9. -0.27336518 10. 0.64984470 11. -0.04356695 12. -0.17802954 13. 0.08754858 14. 0.07608079 15. 0.06658225 16. 0.24383842 17. 0.17262535 18. 0.07710117 19. 0.11137467 Lambda that maximizes along the TS mode: 0.00013251 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00027442 step = 0.00027442 In cycle 2: lambdaN = -0.00027444 step = 0.00000002 In cycle 3: lambdaN = -0.00027444 step = 0.00000000 Lambda that minimizes along all other modes: -0.00027444 The final length of the internal step .... 0.1120 Converting the step to cartesian space: Initial RMS(Int)= 0.0256919006 Transforming coordinates: Iter 0: RMS(Cart)= 0.0392055367 RMS(Int)= 0.0256277855 Iter 1: RMS(Cart)= 0.0006783042 RMS(Int)= 0.0007935844 Iter 2: RMS(Cart)= 0.0000265207 RMS(Int)= 0.0000272376 Iter 3: RMS(Cart)= 0.0000012859 RMS(Int)= 0.0000015145 Iter 4: RMS(Cart)= 0.0000000568 RMS(Int)= 0.0000000577 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001689737 0.0000050000 NO RMS gradient 0.0014678108 0.0001000000 NO MAX gradient 0.0043825229 0.0003000000 NO RMS step 0.0256919006 0.0020000000 NO MAX step 0.0649623306 0.0040000000 NO ........................................................ Max(Bonds) 0.0077 Max(Angles) 3.72 Max(Dihed) 2.79 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9605 0.000028 -0.0035 1.9570 0.25 2. B(O 2,C 0) 2.4847 -0.004383 -0.0017 2.4831 0.46 3. B(H 3,C 0) 1.1114 -0.000304 -0.0077 1.1037 4. B(H 4,C 0) 1.0932 -0.000235 -0.0009 1.0922 5. B(H 5,C 0) 1.0944 -0.000672 -0.0013 1.0931 6. B(H 6,O 2) 0.9735 -0.000145 0.0004 0.9739 7. A(Cl 1,C 0,H 3) 119.23 0.000176 -1.52 117.71 8. A(Cl 1,C 0,H 4) 104.89 0.000330 0.56 105.45 9. A(O 2,C 0,H 4) 84.63 -0.000622 -1.86 82.78 0.27 10. A(O 2,C 0,H 3) 39.56 -0.000205 3.72 43.28 0.65 11. A(Cl 1,C 0,H 5) 103.05 0.000166 0.49 103.54 12. A(O 2,C 0,H 5) 90.63 -0.000197 -1.92 88.70 13. A(H 3,C 0,H 5) 109.92 0.001077 0.20 110.12 14. A(H 4,C 0,H 5) 111.75 0.000600 0.34 112.09 15. A(H 3,C 0,H 4) 107.89 -0.002201 -0.03 107.86 16. A(C 0,O 2,H 6) 90.47 0.000691 -0.57 89.90 17. D(H 6,O 2,C 0,H 4) 91.77 -0.000531 2.79 94.56 18. D(H 6,O 2,C 0,H 5) -20.02 -0.001169 2.27 -17.75 19. D(H 6,O 2,C 0,H 3) -141.48 -0.003461 1.73 -139.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 43 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.204479 1.092298 -0.108407 Cl -5.152586 1.254823 -0.017112 O -0.793861 1.676429 0.007363 H -2.605695 2.009370 0.028233 H -2.932859 0.394010 0.686336 H -3.028775 0.671712 -1.101890 H -0.608915 1.048718 -0.713952 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.055588 2.064144 -0.204860 1 Cl 17.0000 0 35.453 -9.736976 2.371272 -0.032338 2 O 8.0000 0 15.999 -1.500179 3.167991 0.013914 3 H 1.0000 0 1.008 -4.924050 3.797160 0.053352 4 H 1.0000 0 1.008 -5.542300 0.744571 1.296987 5 H 1.0000 0 1.008 -5.723556 1.269351 -2.082270 6 H 1.0000 0 1.008 -1.150683 1.981790 -1.349175 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.957004882236 0.00000000 0.00000000 O 1 2 0 2.483081410231 160.85499736 0.00000000 H 1 2 3 1.103736749237 117.72716715 353.39975173 H 1 2 4 1.092245447874 105.46797054 120.28998373 H 1 2 5 1.093056563602 103.55449692 117.86234489 H 3 1 2 0.973920727456 89.89721325 211.77496573 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.698203270172 0.00000000 0.00000000 O 1 2 0 4.692343833567 160.85499736 0.00000000 H 1 2 3 2.085760180002 117.72716715 353.39975173 H 1 2 4 2.064044767505 105.46797054 120.28998373 H 1 2 5 2.065577554093 103.55449692 117.86234489 H 3 1 2 1.840443451041 89.89721325 211.77496573 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 504 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1536 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 64 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.123162123974 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.252e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32667 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4667 Time for grid setup = 0.228 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4125 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8870 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20142 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.210 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5267813000 0.000000000000 0.00396590 0.00028444 0.0098894 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52704051 -0.0002592149 0.001567 0.001567 0.011797 0.000936 *** Restarting incremental Fock matrix formation *** 2 -575.52773416 -0.0006936406 0.001103 0.003470 0.006962 0.000394 3 -575.52775028 -0.0000161255 0.001290 0.004800 0.004094 0.000291 4 -575.52776567 -0.0000153882 0.000621 0.002318 0.002638 0.000169 5 -575.52777374 -0.0000080733 0.000247 0.000528 0.000656 0.000034 6 -575.52777385 -0.0000001068 0.000266 0.000305 0.000318 0.000023 7 -575.52777435 -0.0000005047 0.000024 0.000027 0.000049 0.000004 8 -575.52777436 -0.0000000094 0.000014 0.000008 0.000013 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.509183789 Eh New exchange energy = -8.509161161 Eh Exchange energy change after final integration = 0.000022628 Eh Total energy after final integration = -575.527751738 Eh Final COS-X integration done in = 0.741 sec Total Energy : -575.52775174 Eh -15660.90631 eV Last Energy change ... -2.2129e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527751737828 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000600878 0.000597296 -0.003767757 2 Cl : 0.001205647 -0.000011922 -0.000132764 3 O : -0.003550444 0.001389550 -0.002708795 4 H : 0.000539837 -0.001989056 0.003931833 5 H : 0.001132640 0.001220628 0.000306306 6 H : -0.000206733 0.000536826 0.000547887 7 H : 0.000321521 -0.001835566 0.001825470 Difference to translation invariance: : 0.0000433465 -0.0000922444 0.0000021812 Difference to rotation invariance: : 0.0000645137 -0.0005947725 0.0003638648 Norm of the cartesian gradient ... 0.0082625096 RMS gradient ... 0.0018030274 MAX gradient ... 0.0039318334 ------- TIMINGS ------- Total SCF gradient time ... 2.132 sec One electron gradient .... 0.022 sec ( 1.0%) RI-J Coulomb gradient .... 0.166 sec ( 7.8%) COSX gradient .... 1.010 sec ( 47.4%) XC gradient .... 0.736 sec ( 34.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527751738 Eh Current gradient norm .... 0.008262510 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.021319643 0.018074787 0.076841907 0.197850603 0.214305875 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02131964 and components: 1. -0.27054823 2. 0.37269434 3. 0.13803975 4. 0.02456778 5. 0.02126333 6. -0.00327558 7. 0.23916335 8. 0.02770307 9. 0.24776697 10. -0.67226872 11. 0.05221808 12. 0.16714787 13. -0.09360695 14. -0.07312227 15. -0.13736607 16. -0.21331069 17. -0.20717608 18. -0.09999361 19. -0.18551309 Lambda that maximizes along the TS mode: 0.00004225 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024550 step = 0.00024550 In cycle 2: lambdaN = -0.00024552 step = 0.00000002 In cycle 3: lambdaN = -0.00024552 step = 0.00000000 Lambda that minimizes along all other modes: -0.00024552 The final length of the internal step .... 0.0916 Converting the step to cartesian space: Initial RMS(Int)= 0.0210052910 Transforming coordinates: Iter 0: RMS(Cart)= 0.0206106767 RMS(Int)= 0.0209817880 Iter 1: RMS(Cart)= 0.0003197777 RMS(Int)= 0.0003834666 Iter 2: RMS(Cart)= 0.0000132523 RMS(Int)= 0.0000106071 Iter 3: RMS(Cart)= 0.0000004781 RMS(Int)= 0.0000005748 Iter 4: RMS(Cart)= 0.0000000202 RMS(Int)= 0.0000000180 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001658742 0.0000050000 NO RMS gradient 0.0014491859 0.0001000000 NO MAX gradient 0.0036931964 0.0003000000 NO RMS step 0.0210052910 0.0020000000 NO MAX step 0.0570465592 0.0040000000 NO ........................................................ Max(Bonds) 0.0302 Max(Angles) 2.29 Max(Dihed) 1.55 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9570 -0.001201 -0.0179 1.9391 0.27 2. B(O 2,C 0) 2.4831 -0.003297 0.0302 2.5133 0.37 3. B(H 3,C 0) 1.1037 -0.000863 0.0030 1.1067 4. B(H 4,C 0) 1.0922 -0.000277 0.0007 1.0930 5. B(H 5,C 0) 1.0931 -0.000754 0.0005 1.0936 6. B(H 6,O 2) 0.9739 -0.000090 0.0002 0.9741 7. A(Cl 1,C 0,H 3) 117.73 0.000258 0.06 117.78 8. A(Cl 1,C 0,H 4) 105.47 0.000687 0.53 106.00 9. A(O 2,C 0,H 4) 82.82 -0.000122 0.28 83.10 10. A(O 2,C 0,H 3) 43.29 -0.001311 -1.10 42.19 0.67 11. A(Cl 1,C 0,H 5) 103.55 0.000495 0.69 104.25 12. A(O 2,C 0,H 5) 88.67 -0.000280 -0.44 88.24 13. A(H 3,C 0,H 5) 110.18 0.001003 -0.45 109.73 14. A(H 4,C 0,H 5) 112.05 0.000548 -0.25 111.80 15. A(H 3,C 0,H 4) 107.83 -0.002814 -0.21 107.62 16. A(C 0,O 2,H 6) 89.90 -0.000092 -2.29 87.61 17. D(H 6,O 2,C 0,H 4) 94.59 -0.000218 1.33 95.92 18. D(H 6,O 2,C 0,H 5) -17.83 -0.000822 1.55 -16.28 19. D(H 6,O 2,C 0,H 3) -139.69 -0.003693 1.02 -138.68 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 44 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.212544 1.083641 -0.106174 Cl -5.140905 1.270978 -0.025598 O -0.775644 1.687199 0.011132 H -2.600105 1.995310 0.030214 H -2.944644 0.385998 0.691393 H -3.025182 0.658714 -1.096226 H -0.628145 1.065520 -0.724171 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.070828 2.047785 -0.200640 1 Cl 17.0000 0 35.453 -9.714902 2.401801 -0.048373 2 O 8.0000 0 15.999 -1.465755 3.188343 0.021036 3 H 1.0000 0 1.008 -4.913487 3.770589 0.057097 4 H 1.0000 0 1.008 -5.564571 0.729431 1.306543 5 H 1.0000 0 1.008 -5.716766 1.244789 -2.071566 6 H 1.0000 0 1.008 -1.187023 2.013541 -1.368486 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.939114135289 0.00000000 0.00000000 O 1 2 0 2.513269149217 159.90036637 0.00000000 H 1 2 3 1.106716854746 117.74976033 354.82668303 H 1 2 4 1.092972243284 105.96772458 120.22582536 H 1 2 5 1.093558419596 104.21386165 118.04456726 H 3 1 2 0.974120657238 87.61141407 214.56776650 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.664394658112 0.00000000 0.00000000 O 1 2 0 4.749390392853 159.90036637 0.00000000 H 1 2 3 2.091391763265 117.74976033 354.82668303 H 1 2 4 2.065418211783 105.96772458 120.22582536 H 1 2 5 2.066525924480 104.21386165 118.04456726 H 3 1 2 1.840821263575 87.61141407 214.56776650 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1535 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.238078030350 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.235e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32665 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.226 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4125 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8868 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20141 Total number of batches ... 320 Average number of points per batch ... 62 Average number of grid points per atom ... 2877 UseSFitting ... on Time for X-Grid setup = 0.233 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5274818402 0.000000000000 0.00484550 0.00019431 0.0100799 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52760444 -0.0001225958 0.001498 0.001498 0.014662 0.000657 *** Restarting incremental Fock matrix formation *** 2 -575.52793719 -0.0003327584 0.000688 0.003386 0.005986 0.000314 3 -575.52794604 -0.0000088437 0.000800 0.001844 0.006897 0.000284 4 -575.52795502 -0.0000089848 0.000383 0.000914 0.003856 0.000157 5 -575.52795800 -0.0000029752 0.000357 0.000558 0.000850 0.000040 6 -575.52795851 -0.0000005162 0.000193 0.000305 0.000748 0.000035 7 -575.52795890 -0.0000003899 0.000017 0.000027 0.000093 0.000005 8 -575.52795891 -0.0000000066 0.000009 0.000011 0.000026 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.509693717 Eh New exchange energy = -8.509666313 Eh Exchange energy change after final integration = 0.000027404 Eh Total energy after final integration = -575.527931509 Eh Final COS-X integration done in = 0.766 sec Total Energy : -575.52793151 Eh -15660.91120 eV Last Energy change ... -2.4443e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.527931509465 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000321767 -0.000401140 -0.003983654 2 Cl : 0.001950949 0.000156914 -0.000103048 3 O : -0.002552589 0.001248826 -0.002758357 4 H : -0.000444178 -0.001073075 0.004096467 5 H : 0.001176820 0.001237652 0.000350846 6 H : 0.000080079 0.000721594 0.000579612 7 H : 0.000145357 -0.001965342 0.001789193 Difference to translation invariance: : 0.0000346706 -0.0000745698 -0.0000289413 Difference to rotation invariance: : -0.0000232955 -0.0006468072 0.0002093165 Norm of the cartesian gradient ... 0.0080484022 RMS gradient ... 0.0017563053 MAX gradient ... 0.0040964666 ------- TIMINGS ------- Total SCF gradient time ... 1.978 sec One electron gradient .... 0.022 sec ( 1.1%) RI-J Coulomb gradient .... 0.163 sec ( 8.3%) COSX gradient .... 0.937 sec ( 47.4%) XC gradient .... 0.655 sec ( 33.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.527931509 Eh Current gradient norm .... 0.008048402 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.021048229 0.014602676 0.074266520 0.196926545 0.214131727 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02104823 and components: 1. -0.22654557 2. 0.42469912 3. 0.13586652 4. 0.02340613 5. 0.02580196 6. -0.00226789 7. 0.22972349 8. 0.00846851 9. 0.27696583 10. -0.66992081 11. 0.03484811 12. 0.19061286 13. -0.10149934 14. -0.07944077 15. -0.08322316 16. -0.22329039 17. -0.19673351 18. -0.07998825 19. -0.11930323 Lambda that maximizes along the TS mode: 0.00002620 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00029369 step = 0.00029369 In cycle 2: lambdaN = -0.00029375 step = 0.00000007 In cycle 3: lambdaN = -0.00029375 step = 0.00000000 Lambda that minimizes along all other modes: -0.00029375 The final length of the internal step .... 0.1136 Converting the step to cartesian space: Initial RMS(Int)= 0.0260560152 Transforming coordinates: Iter 0: RMS(Cart)= 0.0260083218 RMS(Int)= 0.0259439920 Iter 1: RMS(Cart)= 0.0006165325 RMS(Int)= 0.0008132166 Iter 2: RMS(Cart)= 0.0000357077 RMS(Int)= 0.0000362967 Iter 3: RMS(Cart)= 0.0000019971 RMS(Int)= 0.0000025701 Iter 4: RMS(Cart)= 0.0000001187 RMS(Int)= 0.0000001225 Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000084 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001797716 0.0000050000 NO RMS gradient 0.0014048019 0.0001000000 NO MAX gradient 0.0038577236 0.0003000000 NO RMS step 0.0260560152 0.0020000000 NO MAX step 0.0520166127 0.0040000000 NO ........................................................ Max(Bonds) 0.0204 Max(Angles) 2.18 Max(Dihed) 2.98 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9391 -0.001924 -0.0043 1.9348 2. B(O 2,C 0) 2.5133 -0.002563 0.0204 2.5337 0.42 3. B(H 3,C 0) 1.1067 -0.000618 -0.0041 1.1026 4. B(H 4,C 0) 1.0930 -0.000242 -0.0006 1.0924 5. B(H 5,C 0) 1.0936 -0.000808 -0.0002 1.0934 6. B(H 6,O 2) 0.9741 -0.000065 0.0004 0.9746 7. A(Cl 1,C 0,H 3) 117.75 -0.000585 -1.15 116.60 8. A(Cl 1,C 0,H 4) 105.97 0.000740 0.43 106.40 9. A(O 2,C 0,H 4) 83.20 -0.000497 -0.87 82.33 0.28 10. A(O 2,C 0,H 3) 42.26 0.000333 2.18 44.44 0.67 11. A(Cl 1,C 0,H 5) 104.21 0.000594 0.49 104.70 12. A(O 2,C 0,H 5) 88.25 -0.001007 -1.33 86.92 13. A(H 3,C 0,H 5) 109.69 0.001112 -0.12 109.56 14. A(H 4,C 0,H 5) 111.75 0.000705 0.02 111.77 15. A(H 3,C 0,H 4) 107.47 -0.002410 0.76 108.23 16. A(C 0,O 2,H 6) 87.61 -0.000481 -1.75 85.86 17. D(H 6,O 2,C 0,H 4) 95.87 -0.000032 2.98 98.85 18. D(H 6,O 2,C 0,H 5) -16.29 -0.000927 2.74 -13.54 19. D(H 6,O 2,C 0,H 3) -138.62 -0.003858 2.82 -135.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 45 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.213872 1.085378 -0.100653 Cl -5.139518 1.262446 -0.038213 O -0.750075 1.664060 0.018636 H -2.629094 2.010257 0.034879 H -2.942428 0.393032 0.699561 H -3.006682 0.663507 -1.087841 H -0.645502 1.068680 -0.745799 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.073338 2.051066 -0.190207 1 Cl 17.0000 0 35.453 -9.712281 2.385677 -0.072213 2 O 8.0000 0 15.999 -1.417436 3.144619 0.035216 3 H 1.0000 0 1.008 -4.968268 3.798835 0.065911 4 H 1.0000 0 1.008 -5.560382 0.742723 1.321979 5 H 1.0000 0 1.008 -5.681806 1.253846 -2.055721 6 H 1.0000 0 1.008 -1.219821 2.019513 -1.409355 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.934776999356 0.00000000 0.00000000 O 1 2 0 2.533653855679 160.98209399 0.00000000 H 1 2 3 1.102604404875 116.55927192 355.05499303 H 1 2 4 1.092413927244 106.35995872 120.51066387 H 1 2 5 1.093362409046 104.65833814 118.36654494 H 3 1 2 0.974562936944 85.86425788 217.97462522 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.656198658992 0.00000000 0.00000000 O 1 2 0 4.787911905387 160.98209399 0.00000000 H 1 2 3 2.083620359269 116.55927192 355.05499303 H 1 2 4 2.064363147373 106.35995872 120.51066387 H 1 2 5 2.066155518222 104.65833814 118.36654494 H 3 1 2 1.841657051094 85.86425788 217.97462522 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1538 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.109044343618 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.233e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32666 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4667 Time for grid setup = 0.256 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4124 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8870 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20147 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.209 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5273627894 0.000000000000 0.00575336 0.00025073 0.0120351 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52757719 -0.0002143964 0.002128 0.002128 0.017285 0.000784 *** Restarting incremental Fock matrix formation *** 2 -575.52813403 -0.0005568424 0.000942 0.002642 0.003965 0.000294 3 -575.52813295 0.0000010810 0.001660 0.003446 0.005064 0.000264 4 -575.52815953 -0.0000265837 0.000383 0.001110 0.001733 0.000104 5 -575.52816112 -0.0000015842 0.000328 0.000476 0.000597 0.000030 6 -575.52816174 -0.0000006207 0.000135 0.000156 0.000215 0.000019 7 -575.52816189 -0.0000001582 0.000046 0.000065 0.000068 0.000006 8 -575.52816191 -0.0000000198 0.000011 0.000014 0.000045 0.000002 9 -575.52816192 -0.0000000014 0.000005 0.000004 0.000014 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.509649800 Eh New exchange energy = -8.509618714 Eh Exchange energy change after final integration = 0.000031086 Eh Total energy after final integration = -575.528130830 Eh Final COS-X integration done in = 0.778 sec Total Energy : -575.52813083 Eh -15660.91663 eV Last Energy change ... -3.6641e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.528130829501 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 1.0 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001635723 -0.000565651 -0.003200695 2 Cl : 0.002262150 0.000283411 -0.000044543 3 O : -0.000556316 0.001807508 -0.002261553 4 H : -0.001070310 -0.001220760 0.003226298 5 H : 0.000879310 0.000930060 0.000109817 6 H : 0.000454953 0.000788758 0.000551356 7 H : -0.000337886 -0.002059909 0.001511700 Difference to translation invariance: : -0.0000038228 -0.0000365829 -0.0001076191 Difference to rotation invariance: : -0.0002823864 -0.0006996724 0.0002779125 Norm of the cartesian gradient ... 0.0070428431 RMS gradient ... 0.0015368744 MAX gradient ... 0.0032262978 ------- TIMINGS ------- Total SCF gradient time ... 2.015 sec One electron gradient .... 0.021 sec ( 1.0%) RI-J Coulomb gradient .... 0.168 sec ( 8.3%) COSX gradient .... 0.953 sec ( 47.3%) XC gradient .... 0.698 sec ( 34.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.528130830 Eh Current gradient norm .... 0.007042843 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020291622 0.012801685 0.073429663 0.195567722 0.213930431 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02029162 and components: 1. -0.25586718 2. 0.43026757 3. 0.12991683 4. 0.02321060 5. 0.02338067 6. -0.00196597 7. 0.22331661 8. 0.02097673 9. 0.26342049 10. -0.66235785 11. 0.04779850 12. 0.17262437 13. -0.10008164 14. -0.07569397 15. -0.10144944 16. -0.23890922 17. -0.18539867 18. -0.07229757 19. -0.13496875 Lambda that maximizes along the TS mode: 0.00000088 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00019412 step = 0.00019412 In cycle 2: lambdaN = -0.00019414 step = 0.00000002 In cycle 3: lambdaN = -0.00019414 step = 0.00000000 Lambda that minimizes along all other modes: -0.00019414 The final length of the internal step .... 0.0879 Converting the step to cartesian space: Initial RMS(Int)= 0.0201623996 Transforming coordinates: Iter 0: RMS(Cart)= 0.0153313866 RMS(Int)= 0.0201222628 Iter 1: RMS(Cart)= 0.0003219037 RMS(Int)= 0.0004228135 Iter 2: RMS(Cart)= 0.0000148516 RMS(Int)= 0.0000149748 Iter 3: RMS(Cart)= 0.0000005989 RMS(Int)= 0.0000007658 Iter 4: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000279 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001993200 0.0000050000 NO RMS gradient 0.0012717713 0.0001000000 NO MAX gradient 0.0034155272 0.0003000000 NO RMS step 0.0201623996 0.0020000000 NO MAX step 0.0442167153 0.0040000000 NO ........................................................ Max(Bonds) 0.0234 Max(Angles) 1.62 Max(Dihed) 2.50 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9348 -0.002226 -0.0029 1.9319 0.26 2. B(O 2,C 0) 2.5337 -0.000962 0.0234 2.5571 0.43 3. B(H 3,C 0) 1.1026 -0.001187 0.0011 1.1037 4. B(H 4,C 0) 1.0924 -0.000281 0.0001 1.0925 5. B(H 5,C 0) 1.0934 -0.000735 0.0007 1.0941 6. B(H 6,O 2) 0.9746 0.000032 0.0002 0.9748 7. A(Cl 1,C 0,H 3) 116.56 -0.001012 -0.27 116.29 8. A(Cl 1,C 0,H 4) 106.36 0.000854 0.18 106.54 9. A(O 2,C 0,H 4) 82.45 -0.000148 0.00 82.45 0.26 10. A(O 2,C 0,H 3) 44.51 0.000530 0.27 44.78 0.66 11. A(Cl 1,C 0,H 5) 104.66 0.000775 0.26 104.91 12. A(O 2,C 0,H 5) 86.93 -0.001336 -0.42 86.51 13. A(H 3,C 0,H 5) 109.52 0.000745 -0.32 109.20 14. A(H 4,C 0,H 5) 111.70 0.000534 -0.21 111.49 15. A(H 3,C 0,H 4) 108.05 -0.001768 0.78 108.83 16. A(C 0,O 2,H 6) 85.86 -0.001344 -1.62 84.24 17. D(H 6,O 2,C 0,H 4) 98.80 -0.000172 2.04 100.84 18. D(H 6,O 2,C 0,H 5) -13.57 -0.000952 2.15 -11.43 19. D(H 6,O 2,C 0,H 3) -135.71 -0.003416 2.50 -133.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 46 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.216704 1.082386 -0.096562 Cl -5.139055 1.266722 -0.044811 O -0.728314 1.658159 0.025561 H -2.633899 2.010865 0.031377 H -2.950016 0.389168 0.704606 H -3.001916 0.657189 -1.081492 H -0.657265 1.082870 -0.758110 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.078690 2.045413 -0.182475 1 Cl 17.0000 0 35.453 -9.711407 2.393757 -0.084680 2 O 8.0000 0 15.999 -1.376314 3.133467 0.048304 3 H 1.0000 0 1.008 -4.977349 3.799985 0.059295 4 H 1.0000 0 1.008 -5.574723 0.735421 1.331512 5 H 1.0000 0 1.008 -5.672799 1.241908 -2.043723 6 H 1.0000 0 1.008 -1.242050 2.046328 -1.432620 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.931861669662 0.00000000 0.00000000 O 1 2 0 2.557052333638 161.01295408 0.00000000 H 1 2 3 1.103677449275 116.23670191 355.20500808 H 1 2 4 1.092493995915 106.48763790 121.18479219 H 1 2 5 1.094081180435 104.86548015 118.23587328 H 3 1 2 0.974754637510 84.24020390 220.73712620 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.650689484280 0.00000000 0.00000000 O 1 2 0 4.832128620680 161.01295408 0.00000000 H 1 2 3 2.085648119315 116.23670191 355.20500808 H 1 2 4 2.064514455232 106.48763790 121.18479219 H 1 2 5 2.067513799300 104.86548015 118.23587328 H 3 1 2 1.842019312664 84.24020390 220.73712620 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1538 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.940392393000 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.233e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32665 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4666 Time for grid setup = 0.224 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4125 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 589 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8872 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1267 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20149 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.206 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5279443996 0.000000000000 0.00435274 0.00016574 0.0091653 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52803893 -0.0000945280 0.001512 0.001512 0.013128 0.000524 *** Restarting incremental Fock matrix formation *** 2 -575.52828868 -0.0002497551 0.000585 0.002046 0.002740 0.000199 3 -575.52829148 -0.0000028006 0.000946 0.002136 0.005029 0.000207 4 -575.52829900 -0.0000075119 0.000279 0.000772 0.002305 0.000099 5 -575.52830039 -0.0000013975 0.000188 0.000326 0.000445 0.000021 6 -575.52830052 -0.0000001236 0.000123 0.000133 0.000216 0.000014 7 -575.52830063 -0.0000001095 0.000019 0.000033 0.000077 0.000004 8 -575.52830063 -0.0000000033 0.000011 0.000010 0.000041 0.000002 9 -575.52830063 -0.0000000023 0.000003 0.000003 0.000008 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Old exchange energy = -8.509272515 Eh New exchange energy = -8.509244632 Eh Exchange energy change after final integration = 0.000027883 Eh Total energy after final integration = -575.528272748 Eh Final COS-X integration done in = 0.745 sec Total Energy : -575.52827275 Eh -15660.92049 eV Last Energy change ... 1.6223e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.528272748403 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002303839 -0.001233165 -0.002045132 2 Cl : 0.001817259 0.000340245 0.000016841 3 O : 0.000961319 0.001944301 -0.001978456 4 H : -0.001317584 -0.000123705 0.002279898 5 H : 0.000640805 0.000325105 -0.000176161 6 H : 0.000819781 0.000863716 0.000314982 7 H : -0.000637510 -0.002097501 0.001429974 Difference to translation invariance: : -0.0000197696 0.0000189957 -0.0001580526 Difference to rotation invariance: : -0.0004462514 -0.0007364545 0.0001966357 Norm of the cartesian gradient ... 0.0062380109 RMS gradient ... 0.0013612456 MAX gradient ... 0.0023038386 ------- TIMINGS ------- Total SCF gradient time ... 1.966 sec One electron gradient .... 0.018 sec ( 0.9%) RI-J Coulomb gradient .... 0.167 sec ( 8.5%) COSX gradient .... 0.925 sec ( 47.0%) XC gradient .... 0.696 sec ( 35.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.528272748 Eh Current gradient norm .... 0.006238011 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020322958 0.011492635 0.072874282 0.194016581 0.213606264 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02032296 and components: 1. -0.25039574 2. 0.43275845 3. 0.13034454 4. 0.02319097 5. 0.02395020 6. -0.00194593 7. 0.22446086 8. 0.01805433 9. 0.26680196 10. -0.66485483 11. 0.04476698 12. 0.17746010 13. -0.10035105 14. -0.07607831 15. -0.09762146 16. -0.23696444 17. -0.18118403 18. -0.06658929 19. -0.12527977 Lambda that maximizes along the TS mode: 0.00000044 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00017093 step = 0.00017093 In cycle 2: lambdaN = -0.00017095 step = 0.00000002 In cycle 3: lambdaN = -0.00017095 step = 0.00000000 Lambda that minimizes along all other modes: -0.00017095 The final length of the internal step .... 0.0915 Converting the step to cartesian space: Initial RMS(Int)= 0.0209905086 Transforming coordinates: Iter 0: RMS(Cart)= 0.0154107255 RMS(Int)= 0.0209539062 Iter 1: RMS(Cart)= 0.0003182058 RMS(Int)= 0.0004093768 Iter 2: RMS(Cart)= 0.0000133834 RMS(Int)= 0.0000156507 Iter 3: RMS(Cart)= 0.0000005414 RMS(Int)= 0.0000007002 Iter 4: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000271 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001419189 0.0000050000 NO RMS gradient 0.0011460418 0.0001000000 NO MAX gradient 0.0027630377 0.0003000000 NO RMS step 0.0209905086 0.0020000000 NO MAX step 0.0516379935 0.0040000000 NO ........................................................ Max(Bonds) 0.0192 Max(Angles) 1.08 Max(Dihed) 2.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9319 -0.001777 0.0015 1.9334 0.25 2. B(O 2,C 0) 2.5571 0.000259 0.0192 2.5763 0.43 3. B(H 3,C 0) 1.1037 -0.000531 -0.0004 1.1032 4. B(H 4,C 0) 1.0925 -0.000164 -0.0002 1.0923 5. B(H 5,C 0) 1.0941 -0.000477 0.0007 1.0947 6. B(H 6,O 2) 0.9748 0.000031 0.0002 0.9750 7. A(Cl 1,C 0,H 3) 116.24 -0.001222 -0.31 115.92 8. A(Cl 1,C 0,H 4) 106.49 0.000700 -0.06 106.43 9. A(O 2,C 0,H 4) 82.55 -0.000234 0.08 82.63 0.27 10. A(O 2,C 0,H 3) 44.86 0.001440 0.40 45.26 0.66 11. A(Cl 1,C 0,H 5) 104.87 0.000745 -0.02 104.85 12. A(O 2,C 0,H 5) 86.53 -0.001729 -0.08 86.45 13. A(H 3,C 0,H 5) 109.13 0.000323 -0.09 109.03 14. A(H 4,C 0,H 5) 111.45 0.000276 -0.09 111.35 15. A(H 3,C 0,H 4) 108.66 -0.000741 0.91 109.56 16. A(C 0,O 2,H 6) 84.24 -0.001889 -1.08 83.16 17. D(H 6,O 2,C 0,H 4) 100.77 -0.000548 2.44 103.21 18. D(H 6,O 2,C 0,H 5) -11.41 -0.001142 2.47 -8.93 19. D(H 6,O 2,C 0,H 3) -133.16 -0.002763 2.96 -130.20 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 47 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.217570 1.079890 -0.092912 Cl -5.141016 1.270763 -0.049881 O -0.708125 1.648898 0.034004 H -2.638417 2.011341 0.026000 H -2.958631 0.386297 0.710249 H -3.001077 0.649467 -1.075920 H -0.662333 1.100704 -0.770969 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.080326 2.040696 -0.175577 1 Cl 17.0000 0 35.453 -9.715112 2.401395 -0.094262 2 O 8.0000 0 15.999 -1.338163 3.115965 0.064258 3 H 1.0000 0 1.008 -4.985885 3.800885 0.049133 4 H 1.0000 0 1.008 -5.591003 0.729995 1.342176 5 H 1.0000 0 1.008 -5.671214 1.227315 -2.033195 6 H 1.0000 0 1.008 -1.251629 2.080028 -1.456921 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.933371947211 0.00000000 0.00000000 O 1 2 0 2.576274635490 161.11268958 0.00000000 H 1 2 3 1.103249998652 115.88115108 354.95600915 H 1 2 4 1.092331103149 106.38900397 121.85644431 H 1 2 5 1.094732548970 104.80588101 118.02540320 H 3 1 2 0.974984454081 83.15939166 223.45668369 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.653543495235 0.00000000 0.00000000 O 1 2 0 4.868453506845 161.11268958 0.00000000 H 1 2 3 2.084840354701 115.88115108 354.95600915 H 1 2 4 2.064206632516 106.38900397 121.85644431 H 1 2 5 2.068744707443 104.80588101 118.02540320 H 3 1 2 1.842453603043 83.15939166 223.45668369 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1537 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.718266268394 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.235e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32669 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4667 Time for grid setup = 0.225 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4127 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8875 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20146 Total number of batches ... 319 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.190 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5280804950 0.000000000000 0.00373266 0.00016266 0.0078230 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52816963 -0.0000891302 0.001572 0.001572 0.011151 0.000512 *** Restarting incremental Fock matrix formation *** 2 -575.52840576 -0.0002361379 0.000624 0.002127 0.002800 0.000184 3 -575.52840869 -0.0000029251 0.000912 0.002164 0.004355 0.000190 4 -575.52841491 -0.0000062221 0.000295 0.000862 0.001930 0.000091 5 -575.52841642 -0.0000015091 0.000135 0.000255 0.000436 0.000018 6 -575.52841651 -0.0000000858 0.000101 0.000114 0.000142 0.000010 7 -575.52841657 -0.0000000678 0.000016 0.000025 0.000055 0.000003 8 -575.52841658 -0.0000000027 0.000012 0.000010 0.000039 0.000002 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.508793731 Eh New exchange energy = -8.508774806 Eh Exchange energy change after final integration = 0.000018925 Eh Total energy after final integration = -575.528397654 Eh Final COS-X integration done in = 0.715 sec Total Energy : -575.52839765 Eh -15660.92389 eV Last Energy change ... -2.8875e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 5 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.528397653525 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002092042 -0.001134878 -0.000706747 2 Cl : 0.001148384 0.000307194 0.000057094 3 O : 0.002370011 0.002109018 -0.001554457 4 H : -0.001777134 0.000245061 0.001220796 5 H : 0.000254952 -0.000236298 -0.000448507 6 H : 0.000938199 0.000896327 -0.000017565 7 H : -0.000868298 -0.002125958 0.001288649 Difference to translation invariance: : -0.0000259288 0.0000604662 -0.0001607370 Difference to rotation invariance: : -0.0004528733 -0.0007065231 0.0001205547 Norm of the cartesian gradient ... 0.0058060767 RMS gradient ... 0.0012669898 MAX gradient ... 0.0023700108 ------- TIMINGS ------- Total SCF gradient time ... 1.891 sec One electron gradient .... 0.019 sec ( 1.0%) RI-J Coulomb gradient .... 0.157 sec ( 8.3%) COSX gradient .... 0.905 sec ( 47.9%) XC gradient .... 0.646 sec ( 34.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.528397654 Eh Current gradient norm .... 0.005806077 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.020255647 0.008840658 0.072516391 0.193774526 0.213407388 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.02025565 and components: 1. -0.25313231 2. 0.46479175 3. 0.12958092 4. 0.02296638 5. 0.02456213 6. -0.00157530 7. 0.21806004 8. 0.01890840 9. 0.26733319 10. -0.65677048 11. 0.04629869 12. 0.17311963 13. -0.10262301 14. -0.07784054 15. -0.08943062 16. -0.25604807 17. -0.14510759 18. -0.02969819 19. -0.08393309 Lambda that maximizes along the TS mode: 0.00000301 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00018396 step = 0.00018396 In cycle 2: lambdaN = -0.00018401 step = 0.00000005 In cycle 3: lambdaN = -0.00018401 step = 0.00000000 Lambda that minimizes along all other modes: -0.00018401 The final length of the internal step .... 0.1118 Converting the step to cartesian space: Initial RMS(Int)= 0.0256391516 Transforming coordinates: Iter 0: RMS(Cart)= 0.0181916558 RMS(Int)= 0.0255900071 Iter 1: RMS(Cart)= 0.0004809435 RMS(Int)= 0.0006141334 Iter 2: RMS(Cart)= 0.0000234516 RMS(Int)= 0.0000303512 Iter 3: RMS(Cart)= 0.0000011826 RMS(Int)= 0.0000015409 Iter 4: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000768 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001249051 0.0000050000 NO RMS gradient 0.0011632574 0.0001000000 NO MAX gradient 0.0023048749 0.0003000000 NO RMS step 0.0256391516 0.0020000000 NO MAX step 0.0665181926 0.0040000000 NO ........................................................ Max(Bonds) 0.0144 Max(Angles) 0.88 Max(Dihed) 3.81 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9334 -0.001113 0.0036 1.9370 0.25 2. B(O 2,C 0) 2.5763 0.001449 0.0144 2.5907 0.46 3. B(H 3,C 0) 1.1032 -0.000593 -0.0003 1.1030 4. B(H 4,C 0) 1.0923 -0.000102 -0.0002 1.0921 5. B(H 5,C 0) 1.0947 -0.000168 0.0004 1.0951 6. B(H 6,O 2) 0.9750 0.000083 0.0002 0.9752 7. A(Cl 1,C 0,H 3) 115.88 -0.001200 -0.35 115.53 8. A(Cl 1,C 0,H 4) 106.39 0.000346 -0.12 106.27 9. A(O 2,C 0,H 4) 82.71 -0.000264 -0.02 82.69 0.27 10. A(O 2,C 0,H 3) 45.32 0.002143 0.59 45.92 0.66 11. A(Cl 1,C 0,H 5) 104.81 0.000529 -0.15 104.65 12. A(O 2,C 0,H 5) 86.47 -0.001814 0.04 86.51 13. A(H 3,C 0,H 5) 108.96 -0.000027 0.10 109.06 14. A(H 4,C 0,H 5) 111.33 0.000100 -0.00 111.33 15. A(H 3,C 0,H 4) 109.41 0.000275 0.88 110.30 16. A(C 0,O 2,H 6) 83.16 -0.002305 -0.58 82.58 0.26 17. D(H 6,O 2,C 0,H 4) 103.13 -0.000918 3.35 106.48 18. D(H 6,O 2,C 0,H 5) -8.91 -0.001347 3.32 -5.58 19. D(H 6,O 2,C 0,H 3) -130.16 -0.002031 3.81 -126.35 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 48 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.217388 1.077588 -0.089284 Cl -5.144017 1.274498 -0.055786 O -0.690404 1.632528 0.044656 H -2.642840 2.012727 0.020127 H -2.967245 0.385685 0.717802 H -3.001448 0.639666 -1.069551 H -0.663827 1.124668 -0.787394 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.079982 2.036346 -0.168722 1 Cl 17.0000 0 35.453 -9.720784 2.408452 -0.105420 2 O 8.0000 0 15.999 -1.304675 3.085030 0.084388 3 H 1.0000 0 1.008 -4.994244 3.803503 0.038035 4 H 1.0000 0 1.008 -5.607281 0.728840 1.356449 5 H 1.0000 0 1.008 -5.671916 1.208794 -2.021159 6 H 1.0000 0 1.008 -1.254451 2.125315 -1.487959 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.936955129614 0.00000000 0.00000000 O 1 2 0 2.590665002169 161.36055832 0.00000000 H 1 2 3 1.102978075745 115.48173705 354.48303569 H 1 2 4 1.092102463020 106.22749627 122.42497304 H 1 2 5 1.095139130944 104.61130102 117.81165761 H 3 1 2 0.975158983357 82.58312820 226.75851391 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.660314728664 0.00000000 0.00000000 O 1 2 0 4.895647358834 161.36055832 0.00000000 H 1 2 3 2.084326494878 115.48173705 354.48303569 H 1 2 4 2.063774565288 106.22749627 122.42497304 H 1 2 5 2.069513036025 104.61130102 117.81165761 H 3 1 2 1.842783415578 82.58312820 226.75851391 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1537 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.492331166404 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.240e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32675 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4668 Time for grid setup = 0.208 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4131 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8873 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20149 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2878 UseSFitting ... on Time for X-Grid setup = 0.191 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5280573219 0.000000000000 0.00544528 0.00019530 0.0114838 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -575.52818620 -0.0001288814 0.002004 0.002004 0.016313 0.000612 *** Restarting incremental Fock matrix formation *** 2 -575.52852973 -0.0003435307 0.000805 0.002689 0.004107 0.000200 3 -575.52853773 -0.0000079975 0.000825 0.002421 0.004277 0.000214 4 -575.52853976 -0.0000020335 0.000509 0.001395 0.002133 0.000119 5 -575.52854404 -0.0000042760 0.000062 0.000134 0.000346 0.000014 6 -575.52854407 -0.0000000317 0.000052 0.000064 0.000172 0.000007 7 -575.52854411 -0.0000000384 0.000007 0.000015 0.000021 0.000001 8 -575.52854411 0.0000000004 0.000008 0.000008 0.000015 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -8.508228868 Eh New exchange energy = -8.508223487 Eh Exchange energy change after final integration = 0.000005381 Eh Total energy after final integration = -575.528538730 Eh Final COS-X integration done in = 0.693 sec Total Energy : -575.52853873 Eh -15660.92773 eV Last Energy change ... -1.0068e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 5 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.528538730190 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.1 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001842017 -0.001213944 0.000441224 2 Cl : 0.000500944 0.000243572 0.000064203 3 O : 0.003598402 0.002165418 -0.001045398 4 H : -0.002001474 0.000806187 0.000288396 5 H : -0.000123396 -0.000734320 -0.000653645 6 H : 0.000877286 0.000903542 -0.000313672 7 H : -0.001031452 -0.002106523 0.001126246 Difference to translation invariance: : -0.0000217077 0.0000639305 -0.0000926473 Difference to rotation invariance: : -0.0002416872 -0.0005685675 0.0000744052 Norm of the cartesian gradient ... 0.0061871672 RMS gradient ... 0.0013501506 MAX gradient ... 0.0035984023 ------- TIMINGS ------- Total SCF gradient time ... 1.769 sec One electron gradient .... 0.016 sec ( 0.9%) RI-J Coulomb gradient .... 0.142 sec ( 8.0%) COSX gradient .... 0.864 sec ( 48.8%) XC gradient .... 0.586 sec ( 33.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.528538730 Eh Current gradient norm .... 0.006187167 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.019907844 0.005178400 0.072508509 0.194024665 0.213331094 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01990784 and components: 1. 0.25221398 2. -0.49661460 3. -0.12858457 4. -0.02260442 5. -0.02522984 6. 0.00117405 7. -0.21043390 8. -0.01844504 9. -0.26743299 10. 0.64514055 11. -0.04609552 12. -0.16981604 13. 0.10373665 14. 0.07900929 15. 0.07850343 16. 0.27296862 17. 0.09924802 18. -0.01687079 19. 0.03089192 Lambda that maximizes along the TS mode: 0.00000432 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00031538 step = 0.00031538 In cycle 2: lambdaN = -0.00031616 step = 0.00000079 In cycle 3: lambdaN = -0.00031616 step = 0.00000000 Lambda that minimizes along all other modes: -0.00031616 The final length of the internal step .... 0.2018 Converting the step to cartesian space: Initial RMS(Int)= 0.0463020279 Transforming coordinates: Iter 0: RMS(Cart)= 0.0326395857 RMS(Int)= 0.0461688653 Iter 1: RMS(Cart)= 0.0016139701 RMS(Int)= 0.0020891782 Iter 2: RMS(Cart)= 0.0001454481 RMS(Int)= 0.0001932005 Iter 3: RMS(Cart)= 0.0000135211 RMS(Int)= 0.0000177595 Iter 4: RMS(Cart)= 0.0000012471 RMS(Int)= 0.0000016518 Iter 5: RMS(Cart)= 0.0000001152 RMS(Int)= 0.0000001517 Iter 6: RMS(Cart)= 0.0000000106 RMS(Int)= 0.0000000141 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001410767 0.0000050000 NO RMS gradient 0.0013059309 0.0001000000 NO MAX gradient 0.0027800652 0.0003000000 NO RMS step 0.0463020279 0.0020000000 NO MAX step 0.1198930830 0.0040000000 NO ........................................................ Max(Bonds) 0.0149 Max(Angles) 0.92 Max(Dihed) 6.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9370 -0.000475 0.0047 1.9416 0.25 2. B(O 2,C 0) 2.5907 0.002518 0.0149 2.6056 0.50 3. B(H 3,C 0) 1.1030 -0.000330 -0.0005 1.1025 4. B(H 4,C 0) 1.0921 -0.000033 -0.0003 1.0918 5. B(H 5,C 0) 1.0951 0.000081 0.0004 1.0955 6. B(H 6,O 2) 0.9752 0.000117 0.0002 0.9753 7. A(Cl 1,C 0,H 3) 115.48 -0.001105 -0.50 114.98 8. A(Cl 1,C 0,H 4) 106.23 -0.000051 -0.10 106.13 9. A(O 2,C 0,H 4) 82.77 -0.000337 -0.18 82.59 0.27 10. A(O 2,C 0,H 3) 45.99 0.002780 0.92 46.90 0.65 11. A(Cl 1,C 0,H 5) 104.61 0.000207 -0.23 104.38 12. A(O 2,C 0,H 5) 86.54 -0.001715 0.06 86.60 13. A(H 3,C 0,H 5) 108.97 -0.000270 0.26 109.24 14. A(H 4,C 0,H 5) 111.28 -0.000016 0.02 111.30 15. A(H 3,C 0,H 4) 110.15 0.001187 0.91 111.06 16. A(C 0,O 2,H 6) 82.58 -0.002581 -0.28 82.30 0.27 17. D(H 6,O 2,C 0,H 4) 106.42 -0.001222 6.41 112.83 18. D(H 6,O 2,C 0,H 5) -5.56 -0.001522 6.36 0.80 19. D(H 6,O 2,C 0,H 3) -126.31 -0.001304 6.87 -119.44 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 49 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.217072 1.073216 -0.084144 Cl -5.147285 1.282905 -0.066838 O -0.669196 1.598495 0.061825 H -2.646745 2.011901 0.011458 H -2.979882 0.387944 0.732107 H -3.002191 0.620132 -1.058162 H -0.664800 1.172766 -0.815678 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.079385 2.028085 -0.159008 1 Cl 17.0000 0 35.453 -9.726959 2.424340 -0.126305 2 O 8.0000 0 15.999 -1.264597 3.020718 0.116833 3 H 1.0000 0 1.008 -5.001623 3.801942 0.021652 4 H 1.0000 0 1.008 -5.631160 0.733108 1.383483 5 H 1.0000 0 1.008 -5.673319 1.171879 -1.999636 6 H 1.0000 0 1.008 -1.256289 2.216207 -1.541407 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.941646567836 0.00000000 0.00000000 O 1 2 0 2.605551523615 161.77489490 0.00000000 H 1 2 3 1.102516074975 114.93116775 353.82588154 H 1 2 4 1.091843688207 106.08582893 122.95367876 H 1 2 5 1.095522979200 104.33428022 117.58546779 H 3 1 2 0.975333552959 82.29961757 232.90984007 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.669180262079 0.00000000 0.00000000 O 1 2 0 4.923778807454 161.77489490 0.00000000 H 1 2 3 2.083453439949 114.93116775 353.82588154 H 1 2 4 2.063285551762 106.08582893 122.95367876 H 1 2 5 2.070238404105 104.33428022 117.58546779 H 3 1 2 1.843113304316 82.29961757 232.90984007 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1536 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.231862796899 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.245e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32686 Total number of batches ... 515 Average number of points per batch ... 63 Average number of grid points per atom ... 4669 Time for grid setup = 0.207 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4132 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8879 Total number of batches ... 142 Average number of points per batch ... 62 Average number of grid points per atom ... 1268 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20154 Total number of batches ... 318 Average number of points per batch ... 63 Average number of grid points per atom ... 2879 UseSFitting ... on Time for X-Grid setup = 0.187 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5271636294 0.000000000000 0.01100730 0.00035295 0.0233169 0.7000 1 -575.5275928195 -0.000429190055 0.00991469 0.00033141 0.0182249 0.7000 ***Turning on DIIS*** 2 -575.5279254014 -0.000332581880 0.02509749 0.00088140 0.0135809 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.52875908 -0.0008336781 0.001071 0.001071 0.002794 0.000120 *** Restarting incremental Fock matrix formation *** 4 -575.52877500 -0.0000159234 0.000589 0.002066 0.003480 0.000156 5 -575.52877754 -0.0000025417 0.000570 0.001571 0.002752 0.000125 6 -575.52877890 -0.0000013556 0.000278 0.000915 0.001765 0.000069 7 -575.52878022 -0.0000013151 0.000054 0.000058 0.000149 0.000007 8 -575.52878023 -0.0000000186 0.000024 0.000033 0.000067 0.000004 9 -575.52878025 -0.0000000125 0.000008 0.000017 0.000020 0.000001 10 -575.52878025 -0.0000000004 0.000009 0.000010 0.000016 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.507521317 Eh New exchange energy = -8.507525466 Eh Exchange energy change after final integration = -0.000004149 Eh Total energy after final integration = -575.528784395 Eh Final COS-X integration done in = 0.690 sec Total Energy : -575.52878440 Eh -15660.93441 eV Last Energy change ... 7.2873e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.528784395355 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.1 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001654383 -0.001253080 0.001780032 2 Cl : -0.000204835 0.000168163 0.000025293 3 O : 0.005007441 0.001980858 -0.000273415 4 H : -0.002223685 0.001451219 -0.000813694 5 H : -0.000448883 -0.001231658 -0.000830254 6 H : 0.000698339 0.000863342 -0.000698344 7 H : -0.001176573 -0.001998936 0.000843674 Difference to translation invariance: : -0.0000025780 -0.0000200925 0.0000332921 Difference to rotation invariance: : 0.0001028741 -0.0003033984 0.0000660099 Norm of the cartesian gradient ... 0.0073859926 RMS gradient ... 0.0016117557 MAX gradient ... 0.0050074414 ------- TIMINGS ------- Total SCF gradient time ... 1.792 sec One electron gradient .... 0.016 sec ( 0.9%) RI-J Coulomb gradient .... 0.142 sec ( 7.9%) COSX gradient .... 0.852 sec ( 47.5%) XC gradient .... 0.633 sec ( 35.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.528784395 Eh Current gradient norm .... 0.007385993 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.019772526 0.002931801 0.072543659 0.194095126 0.213320263 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01977253 and components: 1. -0.24984489 2. 0.51175733 3. 0.12814812 4. 0.02240533 5. 0.02560298 6. -0.00098692 7. 0.20611446 8. 0.01779563 9. 0.26684494 10. -0.63775038 11. 0.04487579 12. 0.16923766 13. -0.10322050 14. -0.07944858 15. -0.07240861 16. -0.27842348 17. -0.05833564 18. 0.05813183 19. 0.01425298 Lambda that maximizes along the TS mode: 0.00000772 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00047334 step = 0.00047334 In cycle 2: lambdaN = -0.00048118 step = 0.00000784 In cycle 3: lambdaN = -0.00048118 step = 0.00000000 Lambda that minimizes along all other modes: -0.00048118 Calculated stepsize too large ( 0.3121 > 0.3000). Scaled with 0.9613. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0482370120 RMS(Int)= 0.0684561158 Iter 1: RMS(Cart)= 0.0036855350 RMS(Int)= 0.0048034038 Iter 2: RMS(Cart)= 0.0005044951 RMS(Int)= 0.0006707699 Iter 3: RMS(Cart)= 0.0000709359 RMS(Int)= 0.0000938329 Iter 4: RMS(Cart)= 0.0000099782 RMS(Int)= 0.0000131769 Iter 5: RMS(Cart)= 0.0000013861 RMS(Int)= 0.0000018432 Iter 6: RMS(Cart)= 0.0000001958 RMS(Int)= 0.0000002573 Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000362 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002456652 0.0000050000 NO RMS gradient 0.0016087497 0.0001000000 NO MAX gradient 0.0037670178 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1734307282 0.0040000000 NO ........................................................ Max(Bonds) 0.0066 Max(Angles) 1.38 Max(Dihed) 9.94 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9416 0.000220 0.0047 1.9464 2. B(O 2,C 0) 2.6056 0.003767 0.0066 2.6122 0.51 3. B(H 3,C 0) 1.1025 0.000018 -0.0014 1.1011 4. B(H 4,C 0) 1.0918 0.000057 -0.0003 1.0916 5. B(H 5,C 0) 1.0955 0.000397 -0.0001 1.0954 6. B(H 6,O 2) 0.9753 0.000136 0.0001 0.9755 7. A(Cl 1,C 0,H 3) 114.93 -0.000942 -0.68 114.25 8. A(Cl 1,C 0,H 4) 106.09 -0.000469 0.06 106.15 9. A(O 2,C 0,H 4) 82.66 -0.000625 -0.56 82.09 0.27 10. A(O 2,C 0,H 3) 46.97 0.003616 1.38 48.35 0.64 11. A(Cl 1,C 0,H 5) 104.33 -0.000280 -0.17 104.16 12. A(O 2,C 0,H 5) 86.64 -0.001494 -0.14 86.50 13. A(H 3,C 0,H 5) 109.13 -0.000515 0.54 109.67 14. A(H 4,C 0,H 5) 111.25 -0.000107 0.06 111.31 15. A(H 3,C 0,H 4) 110.93 0.002160 0.56 111.49 16. A(C 0,O 2,H 6) 82.30 -0.002786 0.50 82.80 0.28 17. D(H 6,O 2,C 0,H 4) 112.78 -0.001480 9.88 122.66 18. D(H 6,O 2,C 0,H 5) 0.84 -0.001686 9.73 10.57 19. D(H 6,O 2,C 0,H 3) -119.42 -0.000365 9.94 -109.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 50 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.216251 1.067008 -0.078848 Cl -5.149082 1.296017 -0.082754 O -0.652149 1.539846 0.080463 H -2.650307 2.008166 0.000916 H -2.992468 0.396608 0.753007 H -3.001607 0.590667 -1.041643 H -0.665306 1.249047 -0.850571 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.077834 2.016354 -0.149002 1 Cl 17.0000 0 35.453 -9.730355 2.449118 -0.156382 2 O 8.0000 0 15.999 -1.232382 2.909888 0.152053 3 H 1.0000 0 1.008 -5.008355 3.794883 0.001732 4 H 1.0000 0 1.008 -5.654945 0.749480 1.422978 5 H 1.0000 0 1.008 -5.672215 1.116199 -1.968421 6 H 1.0000 0 1.008 -1.257245 2.360357 -1.607347 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 1.946354198476 0.00000000 0.00000000 O 1 2 0 2.612197957912 162.47628558 0.00000000 H 1 2 3 1.101104933811 114.20378045 353.18905575 H 1 2 4 1.091558276935 106.10393385 123.06464290 H 1 2 5 1.095421228456 104.12191445 117.50184431 H 3 1 2 0.975480381914 82.79561585 242.19239105 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 Cl 1 0 0 3.678076394727 0.00000000 0.00000000 O 1 2 0 4.936338748043 162.47628558 0.00000000 H 1 2 3 2.080786769612 114.20378045 353.18905575 H 1 2 4 2.062746202622 106.10393385 123.06464290 H 1 2 5 2.070046123066 104.12191445 117.50184431 H 3 1 2 1.843390770831 82.79561585 242.19239105 ------------------------------------------------------------------------------ ___ / \ - 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 ------------------------------------------------------------------------------ Reading SHARK input file cmmd.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 7 Number of basis functions ... 66 Number of shells ... 32 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 193 # of shells in Aux-J ... 67 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 Organizing shell pair data ... done ( 0.0 sec) Shell pair information Total number of shell pairs ... 528 Shell pairs after pre-screening ... 503 Total number of primitive shell pairs ... 2014 Primitive shell pairs kept ... 1535 la=0 lb=0: 162 shell pairs la=1 lb=0: 190 shell pairs la=1 lb=1: 63 shell pairs la=2 lb=0: 51 shell pairs la=2 lb=1: 31 shell pairs la=2 lb=2: 6 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.042154850479 Eh SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.250e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 32669 Total number of batches ... 514 Average number of points per batch ... 63 Average number of grid points per atom ... 4667 Time for grid setup = 0.214 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 4133 Total number of batches ... 68 Average number of points per batch ... 60 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 8887 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 1270 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20167 Total number of batches ... 320 Average number of points per batch ... 63 Average number of grid points per atom ... 2881 UseSFitting ... on Time for X-Grid setup = 0.199 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -575.5255141336 0.000000000000 0.01799368 0.00052499 0.0381707 0.7000 1 -575.5264890622 -0.000974928594 0.01622165 0.00049158 0.0297999 0.7000 ***Turning on DIIS*** 2 -575.5272446002 -0.000755538064 0.04110061 0.00130500 0.0221848 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.52913800 -0.0018933963 0.001614 0.001614 0.004576 0.000176 *** Restarting incremental Fock matrix formation *** 4 -575.52916396 -0.0000259596 0.000821 0.002892 0.005787 0.000217 5 -575.52917046 -0.0000065017 0.000793 0.002484 0.004634 0.000197 6 -575.52917196 -0.0000015044 0.000481 0.001263 0.003011 0.000112 7 -575.52917555 -0.0000035842 0.000075 0.000078 0.000224 0.000011 8 -575.52917556 -0.0000000173 0.000052 0.000064 0.000131 0.000007 9 -575.52917561 -0.0000000487 0.000017 0.000032 0.000053 0.000002 10 -575.52917561 -0.0000000012 0.000013 0.000014 0.000033 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -8.506985859 Eh New exchange energy = -8.506960660 Eh Exchange energy change after final integration = 0.000025200 Eh Total energy after final integration = -575.529150415 Eh Final COS-X integration done in = 0.688 sec Total Energy : -575.52915041 Eh -15660.94437 eV Last Energy change ... -8.7812e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** **** DENSITY cmmd.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 6 sec Maximum memory used throughout the entire SCF-calculation: 48.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.529150414660 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 7 Basis set dimensions ... 66 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.1 sec) COSX-gradient ... done ( 0.9 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001765854 -0.001114263 0.002767502 2 Cl : -0.000609616 0.000157874 -0.000065615 3 O : 0.006021987 0.001498035 0.000387361 4 H : -0.002411296 0.001748929 -0.001757625 5 H : -0.000451480 -0.001450100 -0.000899713 6 H : 0.000395390 0.000742534 -0.000950803 7 H : -0.001204514 -0.001603373 0.000416385 Difference to translation invariance: : -0.0000253838 -0.0000203635 -0.0001025077 Difference to rotation invariance: : -0.0003002702 -0.0003156924 0.0000559957 Norm of the cartesian gradient ... 0.0084831267 RMS gradient ... 0.0018511700 MAX gradient ... 0.0060219865 ------- TIMINGS ------- Total SCF gradient time ... 1.912 sec One electron gradient .... 0.016 sec ( 0.8%) RI-J Coulomb gradient .... 0.148 sec ( 7.7%) COSX gradient .... 0.887 sec ( 46.4%) XC gradient .... 0.700 sec ( 36.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 7 Number of internal coordinates .... 19 Current Energy .... -575.529150415 Eh Current gradient norm .... 0.008483127 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done Dimension of the hessian .... 19 Lowest eigenvalues of the Hessian: -0.019684196 0.002016470 0.072553054 0.194014911 0.213318182 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.01968420 and components: 1. -0.24816543 2. 0.51755777 3. 0.12771909 4. 0.02229115 5. 0.02571489 6. -0.00090621 7. 0.20350724 8. 0.01763736 9. 0.26566776 10. -0.63271879 11. 0.04410603 12. 0.16876816 13. -0.10234769 14. -0.07953712 15. -0.06969033 16. -0.27927778 17. -0.02982954 18. 0.08659060 19. 0.04436500 Lambda that maximizes along the TS mode: 0.00000678 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00056494 step = 0.00056494 In cycle 2: lambdaN = -0.00059144 step = 0.00002650 In cycle 3: lambdaN = -0.00059147 step = 0.00000004 In cycle 4: lambdaN = -0.00059147 step = 0.00000000 Lambda that minimizes along all other modes: -0.00059147 Calculated stepsize too large ( 0.3855 > 0.3000). Scaled with 0.7782. The final length of the internal step .... 0.3000 Converting the step to cartesian space: Initial RMS(Int)= 0.0688247202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0481272062 RMS(Int)= 0.0684801768 Iter 1: RMS(Cart)= 0.0037533560 RMS(Int)= 0.0048949379 Iter 2: RMS(Cart)= 0.0005204869 RMS(Int)= 0.0006897569 Iter 3: RMS(Cart)= 0.0000737902 RMS(Int)= 0.0000976046 Iter 4: RMS(Cart)= 0.0000105050 RMS(Int)= 0.0000138176 Iter 5: RMS(Cart)= 0.0000014696 RMS(Int)= 0.0000019537 Iter 6: RMS(Cart)= 0.0000002102 RMS(Int)= 0.0000002753 Iter 7: RMS(Cart)= 0.0000000293 RMS(Int)= 0.0000000391 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003660193 0.0000050000 NO RMS gradient 0.0018416119 0.0001000000 NO MAX gradient 0.0047735554 0.0003000000 NO RMS step 0.0688247202 0.0020000000 NO MAX step 0.1754222137 0.0040000000 NO ........................................................ Max(Bonds) 0.0050 Max(Angles) 1.18 Max(Dihed) 10.05 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(Cl 1,C 0) 1.9464 0.000621 0.0023 1.9487 2. B(O 2,C 0) 2.6122 0.004774 -0.0050 2.6072 0.52 3. B(H 3,C 0) 1.1011 0.000131 -0.0011 1.1000 4. B(H 4,C 0) 1.0916 0.000121 -0.0001 1.0914 5. B(H 5,C 0) 1.0954 0.000581 -0.0005 1.0949 6. B(H 6,O 2) 0.9755 0.000068 0.0002 0.9757 7. A(Cl 1,C 0,H 3) 114.20 -0.000917 -0.48 113.73 8. A(Cl 1,C 0,H 4) 106.10 -0.000489 0.19 106.29 9. A(O 2,C 0,H 4) 82.15 -0.000954 -0.74 81.41 0.27 10. A(O 2,C 0,H 3) 48.42 0.004101 1.18 49.60 0.63 11. A(Cl 1,C 0,H 5) 104.12 -0.000759 0.06 104.19 12. A(O 2,C 0,H 5) 86.56 -0.001142 -0.37 86.19 13. A(H 3,C 0,H 5) 109.55 -0.000666 0.57 110.12 14. A(H 4,C 0,H 5) 111.26 -0.000147 0.01 111.27 15. A(H 3,C 0,H 4) 111.37 0.002739 -0.06 111.31 16. A(C 0,O 2,H 6) 82.80 -0.002653 1.06 83.86 0.28 17. D(H 6,O 2,C 0,H 4) 122.63 -0.001489 10.05 132.68 18. D(H 6,O 2,C 0,H 5) 10.61 -0.001652 9.89 20.50 19. D(H 6,O 2,C 0,H 3) -109.49 0.000502 9.62 -99.88 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- WARNING !!! The optimization did not converge but reached the maximum number of optimization cycles. Please check your results very carefully. ---------------------------------------------------------------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... cmmd.gbw Electron density ... cmmd.scfp The origin for moment calculation is the CENTER OF MASS = (-6.744231, 2.439866 -0.113143) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -9.37836 -0.15668 0.02202 Nuclear contribution : 6.81546 -0.83377 -0.79045 ----------------------------------------- Total Dipole Moment : -2.56290 -0.99045 -0.76844 ----------------------------------------- Magnitude (a.u.) : 2.85306 Magnitude (Debye) : 7.25190 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 3.128980 0.070461 0.070282 Rotational constants in MHz : 93804.460819 2112.372071 2107.007671 Dipole components along the rotational axes: x,y,z [a.u.] : -2.610025 1.141418 -0.157701 x,y,z [Debye]: -6.634157 2.901255 -0.400845 Timings for individual modules: Sum of individual times ... 492.744 sec (= 8.212 min) GTO integral calculation ... 7.719 sec (= 0.129 min) 1.6 % SCF iterations ... 373.013 sec (= 6.217 min) 75.7 % SCF Gradient evaluation ... 111.250 sec (= 1.854 min) 22.6 % Geometry relaxation ... 0.762 sec (= 0.013 min) 0.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 14 seconds 247 msec