diff --git a/ORCA/ORCA5.0/1177.out b/ORCA/ORCA5.0/1177.out new file mode 100644 index 0000000..0428ca9 --- /dev/null +++ b/ORCA/ORCA5.0/1177.out @@ -0,0 +1,1050 @@ + + ***************** + * 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 5.0.3 - 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 + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +----- 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: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +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 = aiida.opt.miniprint.looseopt.inp +| 1> ! STO-3G PBE OPT MINIPRINT LOOSEOPT +| 2> +| 3> %geom +| 4> MaxIter 2 +| 5> end +| 6> +| 7> * xyz 1 2 +| 8> C 5.64548550 5.80995257 5.64347063 +| 9> H 6.68786928 5.48595277 5.60659569 +| 10> H 5.00000000 5.00000000 5.29673621 +| 11> H 5.38164039 6.07147067 6.67055068 +| 12> H 5.51243226 6.68238700 5.00000000 +| 13> * +| 14> +| 15> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 3.0000e-05 Eh +Max. Gradient TolMAXG .... 2.0000e-03 Eh/bohr +RMS Gradient TolRMSG .... 5.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 1.0000e-02 bohr +RMS Displacement TolRMSD .... 7.0000e-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 +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 .... 1 +The number of degrees of freedom .... 9 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(H 1,C 0) 1.0922 0.357202 + 2. B(H 2,C 0) 1.0922 0.357202 + 3. B(H 3,C 0) 1.0922 0.357202 + 4. B(H 4,C 0) 1.0922 0.357202 + 5. A(H 1,C 0,H 3) 109.4712 0.290103 + 6. A(H 2,C 0,H 3) 109.4712 0.290103 + 7. A(H 1,C 0,H 4) 109.4712 0.290103 + 8. A(H 2,C 0,H 4) 109.4712 0.290103 + 9. A(H 3,C 0,H 4) 109.4712 0.290103 + 10. A(H 1,C 0,H 2) 109.4712 0.290103 + ----------------------------------------------------------------- + +Number of atoms .... 5 +Number of degrees of freedom .... 10 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.645486 5.809953 5.643471 + H 6.687869 5.485953 5.606596 + H 5.000000 5.000000 5.296736 + H 5.381640 6.071471 6.670551 + H 5.512432 6.682387 5.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.668421 10.979219 10.664614 + 1 H 1.0000 0 1.008 12.638241 10.366948 10.594930 + 2 H 1.0000 0 1.008 9.448631 9.448631 10.009381 + 3 H 1.0000 0 1.008 10.169826 11.473417 12.605514 + 4 H 1.0000 0 1.008 10.416987 12.627881 9.448631 + +------------------------------------------------------------------------------ + ___ + / \ - 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 aiida.opt.miniprint.looseopt.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 5 +Number of basis functions ... 9 +Number of shells ... 7 +Maximum angular momentum ... 1 +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 ... 93 + # of shells in Aux-J ... 35 + 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 = 7 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 28 +Shell pairs after pre-screening ... 28 +Total number of primitive shell pairs ... 252 +Primitive shell pairs kept ... 252 + la=0 lb=0: 21 shell pairs + la=1 lb=0: 6 shell pairs + la=1 lb=1: 1 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= 13.408334224796 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 6.3 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.221e-01 +Time for diagonalization ... 0.000 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 + +Time for model grid setup = 0.012 sec + +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 ( 0.0 sec) + promolecular density results + # of electrons = 9.998288348 + EX = -6.266017091 + EC = -0.294395953 + EX+EC = -6.560413045 +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 +------------------- +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 ... 19246 +Total number of batches ... 303 +Average number of points per batch ... 63 +Average number of grid points per atom ... 3849 +Time for grid setup = 0.074 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -39.4510557784 0.000000000000 0.01168993 0.00206330 0.0212603 0.7000 + 1 -39.4520848993 -0.001029120858 0.01088112 0.00187285 0.0159082 0.7000 + ***Turning on DIIS*** + 2 -39.4527989595 -0.000714060217 0.02660199 0.00449214 0.0109595 0.0000 + 3 -39.4542716055 -0.001472645973 0.00314406 0.00079350 0.0022180 0.0000 + 4 -39.4543293738 -0.000057768333 0.26851412 0.05518728 0.0006720 0.0000 + 5 -39.4410308474 0.013298526377 0.00017433 0.00003142 0.0379995 0.0000 + 6 -39.4410840006 -0.000053153216 0.00005404 0.00000981 0.0379161 0.0000 + 7 -39.4411004568 -0.000016456123 0.00016170 0.00002852 0.0378901 0.0000 + 8 -39.4411463542 -0.000045897406 0.00027785 0.00004951 0.0378197 0.0000 + 9 -39.4410893961 0.000056958099 0.07102359 0.01434778 0.0379174 0.0000 + 10 -39.4536680176 -0.012578621530 0.01663398 0.00338605 0.0080205 0.0000 + 11 -39.4542224345 -0.000554416927 0.00488078 0.00104635 0.0030999 0.0000 + 12 -39.4543162004 -0.000093765844 0.26291840 0.05482283 0.0007986 0.0000 + 13 -39.4409696054 0.013346594950 0.00039764 0.00007557 0.0355154 0.0000 + 14 -39.4410975441 -0.000127938670 0.00019581 0.00003688 0.0353269 0.0000 + 15 -39.4411593550 -0.000061810897 0.00051642 0.00010337 0.0352341 0.0000 + 16 -39.4413001129 -0.000140757949 0.00047734 0.00008147 0.0350932 0.0000 + 17 -39.4413967215 -0.000096608610 0.06642380 0.01419729 0.0348454 0.0000 + 18 -39.4537049127 -0.012308191195 0.01647537 0.00334477 0.0083045 0.0000 + 19 -39.4542476139 -0.000542701184 0.00479737 0.00103722 0.0028063 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + + WARNING: the maximum gradient error descreased on average only by a factor 1.1 + during the last 20 iterations + + *** Initiating the TRAH-SCF procedure *** + + +TRAH GRID +--------- + +General Integration Accuracy IntAcc ... 3.467 +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 ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 2673 +Total number of batches ... 45 +Average number of points per batch ... 59 +Average number of grid points per atom ... 535 + + -------------------------------------------------------------------------------------------- + Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. + -------------------------------------------------------------------------------------------- +WARNING: 2 diagonal Hessian elements are negative! + 0 -39.454343343968 2.782121e-03 0.400 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = beta) -0.015280 + 0 dE -2.225795e-03 5.359879e-02 -2.5690e-02 0.272 (TRAH MIcro) + 0 dE -3.952933e-03 5.246237e-03 -3.1803e-02 0.334 (TRAH MIcro) + 0 dE -4.029503e-03 8.661701e-04 -3.1939e-02 0.337 (TRAH MIcro) + 0 dE -4.030861e-03 2.276958e-04 -3.1944e-02 0.337 (TRAH MIcro) +WARNING: 1 diagonal Hessian elements are negative! + 1 -39.457543537494 1.295687e-02 0.480 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = beta) -0.000100 + 1 dE -5.805728e-03 8.904403e-02 -1.0006e-02 0.480 (TRAH MIcro) + 1 dE -6.963137e-03 1.145605e-02 -1.4786e-02 0.480 (TRAH MIcro) + 1 dE -7.071171e-03 2.438522e-03 -1.5161e-02 0.480 (TRAH MIcro) + 1 dE -7.077211e-03 9.940573e-04 -1.5186e-02 0.480 (TRAH MIcro) + 2 -39.461156172494 1.493217e-02 0.480 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = beta) 0.012562 + 2 dE -2.982661e-04 1.499568e-02 -2.9762e-04 0.046 (TRAH MIcro) + 2 dE -3.659222e-04 8.451599e-03 -3.6426e-04 0.068 (TRAH MIcro) + 2 dE -3.894720e-04 1.038104e-03 -3.8751e-04 0.071 (TRAH MIcro) + 3 -39.461544278246 1.179075e-03 0.576 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = beta) 0.012998 + 3 dE -2.434455e-07 8.415158e-04 -2.4345e-07 0.001 (TRAH MIcro) + 3 dE -6.824562e-07 3.678517e-04 -6.8245e-07 0.002 (TRAH MIcro) + 3 dE -8.865247e-07 1.440326e-04 -8.8652e-07 0.002 (TRAH MIcro) + 3 dE -9.054167e-07 5.104375e-05 -9.0541e-07 0.002 (TRAH MIcro) + 4 -39.461545183389 5.086442e-05 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = beta) 0.012976 + 4 dE -2.521254e-09 1.961002e-05 (NR MIcro) + 4 dE -2.894216e-09 6.619030e-06 (NR MIcro) + 4 dE -2.948148e-09 3.329225e-06 (NR MIcro) + 4 dE -2.964766e-09 4.848862e-07 (NR MIcro) + 5 -39.461545186352 4.918392e-07 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = beta) 0.012978 + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 45 CYCLES * + ***************************************************** + +Total Energy : -39.46154519 Eh -1073.80324 eV + Last Energy change ... -2.9628e-09 Tolerance : 1.0000e-08 + Last Orbital Gradient ... 4.9184e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.2449e-05 + + **** THE GBW FILE WAS UPDATED (aiida.opt.miniprint.looseopt.gbw) **** + **** DENSITY aiida.opt.miniprint.looseopt.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.opt.miniprint.looseopt.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 0.750381 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.000381 + + **** THE GBW FILE WAS UPDATED (aiida.opt.miniprint.looseopt.gbw) **** + **** DENSITY aiida.opt.miniprint.looseopt.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -10.182394 -277.0770 + 1 1.0000 -1.028959 -27.9994 + 2 1.0000 -0.763727 -20.7821 + 3 1.0000 -0.732111 -19.9217 + 4 1.0000 -0.732110 -19.9217 + 5 0.0000 -0.027395 -0.7454 + 6 0.0000 -0.008213 -0.2235 + 7 0.0000 -0.008213 -0.2235 + 8 0.0000 0.032031 0.8716 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -10.175586 -276.8918 + 1 1.0000 -0.992374 -27.0039 + 2 1.0000 -0.710706 -19.3393 + 3 1.0000 -0.710706 -19.3393 + 4 0.0000 -0.697728 -18.9861 + 5 0.0000 0.015573 0.4238 + 6 0.0000 0.015573 0.4238 + 7 0.0000 0.031581 0.8594 + 8 0.0000 0.066983 1.8227 +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 9.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -39.461545186352 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... UKS +Hartree-Fock exchange scaling ... 0.000 +Number of operators ... 2 +Number of atoms ... 5 +Basis set dimensions ... 9 +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) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000001946 0.000006384 0.000002518 + 2 H : -0.053371696 0.025012446 0.049653304 + 3 H : 0.019138550 0.072790890 -0.016565221 + 4 H : 0.059295200 -0.025488449 -0.042118547 + 5 H : -0.025060109 -0.072321270 0.009027945 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000105572 -0.0000066892 0.0000002253 + +Norm of the cartesian gradient ... 0.1541371082 +RMS gradient ... 0.0397980302 +MAX gradient ... 0.0727908896 + +------- +TIMINGS +------- + +Total SCF gradient time ... 0.352 sec + +One electron gradient .... 0.002 sec ( 0.5%) +RI-J Coulomb gradient .... 0.054 sec ( 15.5%) +XC gradient .... 0.231 sec ( 65.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 5.0 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 .... 5 +Number of internal coordinates .... 10 +Current Energy .... -39.461545186 Eh +Current gradient norm .... 0.154137108 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.920251846 +Lowest eigenvalues of augmented Hessian: + -0.070494061 0.290102542 0.290102550 0.290102550 0.290102557 +Length of the computed step .... 0.425238637 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.070494 + iter: 1 x= -0.167703 g= 0.934361 f(x)= 0.090828 + iter: 2 x= -0.221533 g= 0.475869 f(x)= 0.025616 + iter: 3 x= -0.232251 g= 0.346837 f(x)= 0.003718 + iter: 4 x= -0.232582 g= 0.326924 f(x)= 0.000108 + iter: 5 x= -0.232582 g= 0.326334 f(x)= 0.000000 + iter: 6 x= -0.232582 g= 0.326334 f(x)= 0.000000 + iter: 7 x= -0.232582 g= 0.326334 f(x)= 0.000000 +The output lambda is .... -0.232582 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0948683298 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0857873628 RMS(Int)= 0.0936891650 + Iter 1: RMS(Cart)= 0.0044793349 RMS(Int)= 0.0044995389 + Iter 2: RMS(Cart)= 0.0003027203 RMS(Int)= 0.0003431977 + Iter 3: RMS(Cart)= 0.0000116780 RMS(Int)= 0.0000141955 + Iter 4: RMS(Cart)= 0.0000009080 RMS(Int)= 0.0000008727 + Iter 5: RMS(Cart)= 0.0000000790 RMS(Int)= 0.0000000861 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0526133388 0.0005000000 NO + MAX gradient 0.0664965557 0.0020000000 NO + RMS step 0.0948683298 0.0070000000 NO + MAX step 0.1272211029 0.0100000000 NO + ........................................................ + Max(Bonds) 0.0539 Max(Angles) 7.29 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.0922 -0.060034 0.0539 1.1461 + 2. B(H 2,C 0) 1.0922 -0.060032 0.0539 1.1461 + 3. B(H 3,C 0) 1.0922 -0.060034 0.0539 1.1461 + 4. B(H 4,C 0) 1.0922 -0.060035 0.0539 1.1461 + 5. A(H 1,C 0,H 3) 109.47 -0.066497 7.29 116.76 + 6. A(H 2,C 0,H 3) 109.47 0.033249 -3.64 105.83 + 7. A(H 1,C 0,H 4) 109.47 0.033248 -3.64 105.83 + 8. A(H 2,C 0,H 4) 109.47 -0.066497 7.29 116.76 + 9. A(H 3,C 0,H 4) 109.47 0.033251 -3.64 105.83 + 10. A(H 1,C 0,H 2) 109.47 0.033245 -3.64 105.83 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.645487 5.809950 5.643470 + H 6.731027 5.459688 5.532205 + H 4.994497 4.918685 5.334734 + H 5.300869 6.100755 6.697099 + H 5.555547 6.760685 5.009845 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.668423 10.979215 10.664612 + 1 H 1.0000 0 1.008 12.719798 10.317314 10.454353 + 2 H 1.0000 0 1.008 9.438232 9.294967 10.081186 + 3 H 1.0000 0 1.008 10.017192 11.528757 12.655683 + 4 H 1.0000 0 1.008 10.498462 12.775843 9.467235 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.146063950012 0.00000000 0.00000000 + H 1 2 0 1.146062503856 105.91415700 0.00000000 + H 1 2 3 1.146064497132 116.84761578 117.63809978 + H 1 2 3 1.146065264637 105.91383222 235.27573600 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 2.165746997483 0.00000000 0.00000000 + H 1 2 0 2.165744264644 105.91415700 0.00000000 + H 1 2 3 2.165748031390 116.84761578 117.63809978 + H 1 2 3 2.165749481764 105.91383222 235.27573600 + +------------------------------------------------------------------------------ + ___ + / \ - 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 aiida.opt.miniprint.looseopt.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 5 +Number of basis functions ... 9 +Number of shells ... 7 +Maximum angular momentum ... 1 +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 ... 93 + # of shells in Aux-J ... 35 + 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 = 7 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 28 +Shell pairs after pre-screening ... 28 +Total number of primitive shell pairs ... 252 +Primitive shell pairs kept ... 252 + la=0 lb=0: 21 shell pairs + la=1 lb=0: 6 shell pairs + la=1 lb=1: 1 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= 12.780567440275 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 6.3 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.542e-01 +Time for diagonalization ... 0.000 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 ... 19274 +Total number of batches ... 304 +Average number of points per batch ... 63 +Average number of grid points per atom ... 3855 +Time for grid setup = 0.077 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -39.4972988108 0.000000000000 0.00396584 0.00086365 0.0055300 0.7000 + 1 -39.4974589295 -0.000160118668 0.00311276 0.00066856 0.0032881 0.7000 + ***Turning on DIIS*** + 2 -39.4975408260 -0.000081896558 0.00582868 0.00126175 0.0021409 0.0000 + 3 -39.4976714371 -0.000130611120 0.00283885 0.00062711 0.0014396 0.0000 + 4 -39.4976962571 -0.000024819989 0.00036751 0.00005477 0.0000980 0.0000 + 5 -39.4976964414 -0.000000184318 0.00001848 0.00000366 0.0000080 0.0000 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -39.49769644 Eh -1074.78696 eV + Last Energy change ... -6.9783e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.6279e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (aiida.opt.miniprint.looseopt.gbw) **** + **** DENSITY aiida.opt.miniprint.looseopt.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.opt.miniprint.looseopt.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 0.750363 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.000363 + + **** THE GBW FILE WAS UPDATED (aiida.opt.miniprint.looseopt.gbw) **** + **** DENSITY aiida.opt.miniprint.looseopt.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 0 sec + +Maximum memory used throughout the entire SCF-calculation: 9.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -39.497696442138 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... UKS +Hartree-Fock exchange scaling ... 0.000 +Number of operators ... 2 +Number of atoms ... 5 +Basis set dimensions ... 9 +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) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000005850 0.000004830 0.000001217 + 2 H : -0.009670643 0.008540546 0.031734941 + 3 H : -0.003153869 0.028099854 -0.019335709 + 4 H : 0.032539522 -0.010377195 -0.002649852 + 5 H : -0.019709161 -0.026268035 -0.009750596 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000147257 -0.0000085791 -0.0000105001 + +Norm of the cartesian gradient ... 0.0685131398 +RMS gradient ... 0.0176900166 +MAX gradient ... 0.0325395222 + +------- +TIMINGS +------- + +Total SCF gradient time ... 0.350 sec + +One electron gradient .... 0.002 sec ( 0.5%) +RI-J Coulomb gradient .... 0.055 sec ( 15.6%) +XC gradient .... 0.230 sec ( 65.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 5.1 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 .... 5 +Number of internal coordinates .... 10 +Current Energy .... -39.497696442 Eh +Current gradient norm .... 0.068513140 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.938424906 +Lowest eigenvalues of augmented Hessian: + -0.030818001 0.223499689 0.290102542 0.290102550 0.290102550 +Length of the computed step .... 0.368152292 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.030818 + iter: 1 x= -0.068723 g= 1.201319 f(x)= 0.045536 + iter: 2 x= -0.081174 g= 0.753024 f(x)= 0.009376 + iter: 3 x= -0.082129 g= 0.655478 f(x)= 0.000626 + iter: 4 x= -0.082134 g= 0.648710 f(x)= 0.000003 + iter: 5 x= -0.082134 g= 0.648674 f(x)= 0.000000 + iter: 6 x= -0.082134 g= 0.648674 f(x)= -0.000000 +The output lambda is .... -0.082134 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0948683298 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0980488943 RMS(Int)= 0.0930751024 + Iter 1: RMS(Cart)= 0.0053022056 RMS(Int)= 0.0057205944 + Iter 2: RMS(Cart)= 0.0003376025 RMS(Int)= 0.0004030796 + Iter 3: RMS(Cart)= 0.0000350844 RMS(Int)= 0.0000325560 + Iter 4: RMS(Cart)= 0.0000031006 RMS(Int)= 0.0000036704 + Iter 5: RMS(Cart)= 0.0000002149 RMS(Int)= 0.0000002149 + Iter 6: RMS(Cart)= 0.0000000248 RMS(Int)= 0.0000000257 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0361512558 0.0000300000 NO + RMS gradient 0.0267056941 0.0005000000 NO + MAX gradient 0.0467409950 0.0020000000 NO + RMS step 0.0948683298 0.0070000000 NO + MAX step 0.1694571553 0.0100000000 NO + ........................................................ + Max(Bonds) 0.0189 Max(Angles) 9.71 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(H 1,C 0) 1.1461 -0.014851 0.0189 1.1650 + 2. B(H 2,C 0) 1.1461 -0.014852 0.0189 1.1650 + 3. B(H 3,C 0) 1.1461 -0.014854 0.0189 1.1650 + 4. B(H 4,C 0) 1.1461 -0.014853 0.0189 1.1650 + 5. A(H 1,C 0,H 3) 116.85 -0.046741 9.71 126.56 + 6. A(H 2,C 0,H 3) 105.91 0.021682 -4.75 101.17 + 7. A(H 1,C 0,H 4) 105.91 0.021680 -4.75 101.17 + 8. A(H 2,C 0,H 4) 116.85 -0.046738 9.71 126.56 + 9. A(H 3,C 0,H 4) 105.91 0.021685 -4.75 101.17 + 10. A(H 1,C 0,H 2) 105.91 0.021679 -4.75 101.17 + ---------------------------------------------------------------------------- + + + + + ---------------------------------------------------------------------------- + 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 ... aiida.opt.miniprint.looseopt.gbw +Electron density ... aiida.opt.miniprint.looseopt.scfp +The origin for moment calculation is the CENTER OF MASS = (10.668429, 10.979212 10.664612) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00006 -0.00004 -0.00001 +Nuclear contribution : -0.00002 0.00002 0.00001 + ----------------------------------------- +Total Dipole Moment : 0.00004 -0.00002 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00004 +Magnitude (Debye) : 0.00011 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 5.134825 5.134795 3.849916 +Rotational constants in MHz : 153938.179437 153937.290343 115417.576726 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000034 -0.000009 0.000025 +x,y,z [Debye]: 0.000086 -0.000023 0.000064 + + + +Timings for individual modules: + +Sum of individual times ... 4.016 sec (= 0.067 min) +GTO integral calculation ... 0.236 sec (= 0.004 min) 5.9 % +SCF iterations ... 3.002 sec (= 0.050 min) 74.8 % +SCF Gradient evaluation ... 0.733 sec (= 0.012 min) 18.2 % +Geometry relaxation ... 0.045 sec (= 0.001 min) 1.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 176 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index e2f877c..e4c479b 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -885,6 +885,7 @@ regressions: - loc_entry: ORCA/ORCA4.2/water_mp3.out tests: - GenericMP3Test + - loc_entry: ORCA/ORCA5.0/1177.out - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log - loc_entry: ORCA/ORCA5.0/casscf_beryllium_atom_nosym.out