***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Cooperlake SINGLE_THREADED Core in use : Cooperlake Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Wed Jul 22 18:29:18 2026 * Host name: node1 * Process ID: 84057 * Working dir.: /lscratch/36484.master *********************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = h2o_rhf.inp | 1> ! RHF def2-SVP | 2> | 3> %pal nprocs 1 end | 4> | 5> *xyz 0 1 | 6> O 0.0000000000 0.0000000000 0.1068300000 | 7> H 0.0000000000 0.7851780000 -0.4273190000 | 8> H 0.0000000000 -0.7851780000 -0.4273190000 | 9> * | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 0.106830 H 0.000000 0.785178 -0.427319 H 0.000000 -0.785178 -0.427319 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000 0.000000 0.201879 1 H 1.0000 0 1.008 0.000000 1.483771 -0.807516 2 H 1.0000 0 1.008 0.000000 -1.483771 -0.807516 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 0.949641851376 0.00000000 0.00000000 H 1 2 0 0.949641851376 111.54584904 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.794563024411 0.00000000 0.00000000 H 1 2 0 1.794563024411 111.54584904 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2H basis set group => 2 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 3 Number of basis functions ... 24 Number of shells ... 12 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 12 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 78 Shell pairs after pre-screening ... 78 Total number of primitive shell pairs ... 272 Primitive shell pairs kept ... 265 la=0 lb=0: 28 shell pairs la=1 lb=0: 28 shell pairs la=1 lb=1: 10 shell pairs la=2 lb=0: 7 shell pairs la=2 lb=1: 4 shell pairs la=2 lb=2: 1 shell pairs Checking whether 4 symmetric matrices of dimension 24 fit in memory :Max Core in MB = 4096.00 MB in use = 1.25 MB left = 4094.75 MB needed = 0.01 Data fit in memory = YES Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 9.252798632220 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.865e-02 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 12752 Total number of batches ... 201 Average number of points per batch ... 63 Average number of grid points per atom ... 4251 Grids setup in 0.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 6.8 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... h2o_rhf Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 10 Basis Dimension Dim .... 24 Nuclear Repulsion ENuc .... 9.2527986322 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) 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 ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (h2o_rhf.en.tmp) **** Finished Guess after 0.0 sec Maximum memory used throughout the entire GUESS-calculation: 3.5 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -75.8661539660790112 0.00e+00 9.09e-03 6.61e-02 3.19e-01 0.700 0.0 2 -75.9029808011210747 -3.68e-02 6.14e-03 4.56e-02 1.94e-01 0.700 0.0 ***Turning on AO-DIIS*** 3 -75.9227025001310665 -1.97e-02 2.38e-03 2.08e-02 1.09e-01 0.700 0.0 4 -75.9345996897474436 -1.19e-02 1.47e-03 1.37e-02 7.46e-02 0.700 0.0 5 -75.9424784010630418 -7.88e-03 3.46e-03 3.31e-02 5.34e-02 0.000 0.0 6 -75.9601577333637010 -1.77e-02 3.37e-04 2.27e-03 3.85e-03 0.000 0.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -75.9601822929238892 -2.46e-05 2.03e-04 1.07e-03 1.28e-03 0.0 *** Restarting incremental Fock matrix formation *** 8 -75.9601877784628954 -5.49e-06 8.34e-05 5.68e-04 3.56e-04 0.0 9 -75.9601883980784010 -6.20e-07 6.13e-05 3.47e-04 1.43e-04 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (h2o_rhf.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -75.96018853186149 Eh -2066.98181 eV Components: Nuclear Repulsion : 9.25279863222018 Eh 251.78145 eV Electronic Energy : -85.21298716408167 Eh -2318.76326 eV One Electron Energy: -123.16765684721165 Eh -3351.56233 eV Two Electron Energy: 37.95466968312998 Eh 1032.79907 eV Virial components: Potential Energy : -151.74417769256394 Eh -4129.16900 eV Kinetic Energy : 75.78398916070246 Eh 2062.18718 eV Virial Ratio : 2.00232502106461 --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.1962e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 3.4715e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 6.1317e-05 Tolerance : 1.0000e-06 Last DIIS Error ... 1.2839e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.4326e-04 Tolerance : 5.0000e-05 Last Orbital Rotation ... 3.5152e-04 Tolerance : 5.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -20.540366 -558.9318 1 2.0000 -1.316923 -35.8353 2 2.0000 -0.720454 -19.6045 3 2.0000 -0.555499 -15.1159 4 2.0000 -0.495916 -13.4946 5 0.0000 0.178598 4.8599 6 0.0000 0.255724 6.9586 7 0.0000 0.829024 22.5589 8 0.0000 0.844166 22.9709 9 0.0000 1.183841 32.2140 10 0.0000 1.203782 32.7566 11 0.0000 1.263009 34.3682 12 0.0000 1.329388 36.1745 13 0.0000 1.578170 42.9442 14 0.0000 1.749090 47.5951 15 0.0000 1.847899 50.2839 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.359050 1 H : 0.179525 2 H : 0.179525 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.665422 s : 3.665422 pz : 1.583578 p : 4.682564 px : 1.960192 py : 1.138794 dz2 : 0.000943 d : 0.011064 dxz : 0.000996 dyz : 0.008071 dx2y2 : 0.001055 dxy : 0.000000 1 H s : 0.744836 s : 0.744836 pz : 0.021456 p : 0.075639 px : 0.019406 py : 0.034777 2 H s : 0.744836 s : 0.744836 pz : 0.021456 p : 0.075639 px : 0.019406 py : 0.034777 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.148740 1 H : 0.074370 2 H : 0.074370 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.396564 s : 3.396564 pz : 1.624513 p : 4.731440 px : 1.886280 py : 1.220647 dz2 : 0.000278 d : 0.020736 dxz : 0.000254 dyz : 0.016150 dx2y2 : 0.004053 dxy : -0.000000 1 H s : 0.737618 s : 0.737618 pz : 0.060496 p : 0.188012 px : 0.056733 py : 0.070783 2 H s : 0.737618 s : 0.737618 pz : 0.060496 p : 0.188012 px : 0.056733 py : 0.070783 ***************************** * 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 O 8.3591 8.0000 -0.3591 1.9892 1.9892 -0.0000 1 H 0.8205 1.0000 0.1795 1.0035 1.0035 -0.0000 2 H 0.8205 1.0000 0.1795 1.0035 1.0035 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-H ) : 0.9946 B( 0-O , 2-H ) : 0.9946 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.052 sec Sum of individual times .... 0.045 sec ( 87.0%) SCF preparation .... 0.016 sec ( 31.2%) Fock matrix formation .... 0.024 sec ( 46.3%) Startup .... 0.000 sec ( 0.5% of F) Coulomb+Exchange Fock .... 0.025 sec (104.5% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.001 sec ( 1.0%) Total Energy calculation .... 0.000 sec ( 0.3%) Population analysis .... 0.001 sec ( 1.4%) Orbital Transformation .... 0.000 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.003 sec ( 5.5%) SOSCF solution .... 0.000 sec ( 1.0%) Finished LeanSCF after 0.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 6.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -75.960188531861 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... h2o_rhf.gbw Number of atoms ... 3 Number of basis functions ... 24 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.000000 0.000000 0.088921 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -75.9601885318614904 Eh Basis : AO X Y Z Electronic contribution: 0.000000000 0.000000000 0.097967809 Nuclear contribution : 0.000000000 0.000000000 -0.889209204 ----------------------------------------- Total Dipole Moment : 0.000000000 0.000000000 -0.791241395 ----------------------------------------- Magnitude (a.u.) : 0.791241395 Magnitude (Debye) : 2.011175795 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 33.000657 13.563437 9.612607 Rotational constants in MHz : 989334.803004 406621.607786 288178.703236 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000000 -0.791241 0.000000 x,y,z [Debye]: 0.000000 -2.011176 0.000000 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 1.4 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file h2o_rhf.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 0.243 sec (= 0.004 min) Startup calculation ... 0.093 sec (= 0.002 min) 38.3 % SCF iterations ... 0.119 sec (= 0.002 min) 48.9 % Property calculations ... 0.031 sec (= 0.001 min) 12.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 304 msec