
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ,####,    ,#,          
            ##       ##  ##   ,#'  ##            #'  '#       #'       ,# #          
            ##       ##  #######   ##           ,######,      #####,      #          
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,     #,   #      #          
             '#######'   ##     ##  '#######'  #'      '#     '####' #    #          



                #########################################################
                #                        -***-                          #
                #          Department of theory and spectroscopy        #
                #                                                       #
                #                      Frank Neese                      #
                #                                                       #
                #     Directorship, Architecture, Infrastructure        #
                #                    SHARK, DRIVERS                     #
                #        Core code/Algorithms in most modules           #
                #                                                       #
                #        Max Planck Institute fuer Kohlenforschung      #
                #                Kaiser Wilhelm Platz 1                 #
                #                 D-45470 Muelheim/Ruhr                 #
                #                      Germany                          #
                #                                                       #
                #                  All rights reserved                  #
                #                        -***-                          #
                #########################################################


                         Program Version 6.1.0  -  RELEASE   -
                                (GIT: $679e74b$)
                          ($2025-06-10 18:02:51 +0200$)


 With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]                               
  Daniel Aravena         : Magnetic Suceptibility                        
  Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
  Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum      
  Ute Becker             : All parallelization in ORCA, NUMFREQ, NUMCALC 
  Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD           
  Dmytro Bykov           : pre 5.0 version of the SCF Hessian            
  Marcos Casanova-Páez   : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD   
  Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE 
  Pauline Colinet        : FMM embedding                                 
  Dipayan Datta          : RHF DLPNO-CCSD density                        
  Achintya Kumar Dutta   : EOM-CC, STEOM-CC                              
  Nicolas Foglia         : Exact transition moments, OPA infrastructure, MCD improvements    
  Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI      
  Miquel Garcia-Rates    : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme 
  Tiago L. C. Gouveia    : GS-ROHF, GS-ROCIS                             
  Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization        
  Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods 
  Ingolf Harden          : AUTO-CI MPn and infrastructure                
  Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT 
  Lee Huntington         : MR-EOM, pCC                                   
  Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM     
  Riya Kayal             : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT 
  Emily Kempfer          : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
  Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 
  Axel Koslowski         : Symmetry handling                             
  Simone Kossmann        : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) 
  Lucas Lang             : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
  Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC        
  Spencer Leger          : CASSCF response                               
  Dagmar Lenk            : GEPOL surface, SMD, ORCA-2-JSON               
  Dimitrios Liakos       : Extrapolation schemes; Compound Job, Property file
  Dimitrios Manganas     : Further ROCIS development; embedding schemes. LFT, Crystal Embedding 
  Dimitrios Pantazis     : SARC Basis sets                               
  Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients 
  Taras Petrenko         : pre 6.0 DFT Hessian and TD-DFT gradient,  ECA, NRVS 
  Petra Pikulova         : Analytic Raman intensities                    
  Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient                 
  Shashank Vittal Rao    : ES-AILFT, MagRelax                            
  Christoph Reimann      : Effective Core Potentials                     
  Marius Retegan         : Local ZFS, SOC                                
  Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples 
  Michael Roemelt        : Original ROCIS implementation, recursive CI coupling coefficients
  Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density      
  Barbara Sandhoefer     : DKH picture change effects                    
  Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path                    
  Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
  Bernardo de Souza      : ESD, SOC TD-DFT                               
  Georgi L. Stoychev     : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C  
  Van Anh Tran           : RI-MP2 g-tensors                              
  Willem Van den Heuvel  : Paramagnetic NMR                              
  Zikuan Wang            : NOTCH, Electric field optimization            
  Frank Wennmohs         : Technical directorship and infrastructure     
  Hang Xu                : AUTO-CI-Response properties                   
                                                                         
[FACCTs GmbH]                                                            
  Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, 
  Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev                                                    
                                                                 
  APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,           
  DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, 
  MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,   
  Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR                                   
                                                                         
[Other institutions]                                                     
  V. Asgeirsson          : NEB                                           
  Christoph Bannwarth    : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3        
  Giovanni Bistoni       : ETS/NOCV, ADLD/ADEX, COVALED                  
  Martin Brehm           : Molecular dynamics                            
  Ronald Cardenas        : ETS/NOCV                                      
  Martina Colucci        : COVALED                                       
  Sebastian Ehlert       : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets  
  Marvin Friede          : D4 for Fr, Ra, Ac-Lr                          
  Lars Goerigk           : TD-DFT with DH, B97 family of functionals     
  Stefan Grimme          : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF 
  Waldemar Hujo          : DFT-NL                                        
  H. Jonsson             : NEB                                           
  Holger Kruse           : gCP                                           
  Marcel Mueller         : wB97X-3c, vDZP basis set                      
  Hagen Neugebauer       : wr2SCAN, Native XTB                           
  Gianluca Regni         : ADLD/ADEX                                     
  Tobias Risthaus        : pre 6.0 range-separated hybrid DFT and stability analysis
  Lukas Wittmann         : regularized MP2, r2SCAN double-hybrids, wr2SCAN        
                                                                         
We gratefully acknowledge several colleagues who have allowed us to      
interface, adapt or use parts of their codes:                            
  Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods 
  Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG                   
  Ulf Ekstrom                                   : XCFun DFT Library      
  Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
  Frank Weinhold                                : gennbo (NPA and NBO analysis)           
  Simon Mueller                                 : openCOSMO-RS                            
  Christopher J. Cramer and Donald G. Truhlar   : smd solvation model                     
  S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library                           
  Liviu Ungur et al                             : ANISO software                          


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 7.0.0
 For citations please refer to: https://libxc.gitlab.io

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.29  USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED
        Core in use  :  Zen
   Copyright (c) 2011-2014, The OpenBLAS Project


  ***********************************
  * Starting time: Tue Sep 23 21:48:17 2025
  * Host name:     c5-24
  * Process ID:    2275049
  * Working dir.:  /home/avcopan/test/orca-tests/04_gradient_b3lyp_def2-svp
  ***********************************



***************************************
The coordinates will be read from file: geometry.xyz
***************************************


Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
   Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


================================================================================
                                       INPUT FILE
================================================================================
NAME = run.inp
|  1> ! b3lyp def2-svp
|  2> ! engrad
|  3> 
|  4> * xyzfile 0 1 geometry.xyz
|  5> 
|  6>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  O      0.013409    0.010263   -0.003685
  H      0.121124    0.976006    0.085999
  H      0.750163   -0.331322   -0.544814

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 O     8.0000    0    15.999    0.025340    0.019395   -0.006963
   1 H     1.0000    0     1.008    0.228892    1.844384    0.162514
   2 H     1.0000    0     1.008    1.417602   -0.626108   -1.029549

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     0.975861265928     0.00000000     0.00000000
 H      1   2   0     0.975862327168   108.30237854     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 O      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.844110537306     0.00000000     0.00000000
 H      1   2   0     1.844112542759   108.30237854     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
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0O    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
------------------------------------------------------------------------------
                             ORCA STARTUP CALCULATIONS
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
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                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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                                   ... 2.500e-11
   Tcut                                     ... 2.500e-12
   Tpresel                                  ... 2.500e-12 
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Multipole approximations                    ... NOT USED
Finite Nucleus Model                        ... NOT USED
CABS basis                                  ... NOT available
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...     71
   # of shells in Aux-J                     ...     25
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available

Checking pre-screening integrals            ... done (  0.0 sec) Dimension = 12
   => SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel        ...   2.5e-12
Total number of shell pairs                 ...        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           =      3.23
 MB left             =   4092.77
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.2 sec)
Calculating Nuclear repulsion               ... done (  0.1 sec) ENN=      9.010763810808 Eh

Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.991e-02
Time for diagonalization                   ...    0.000 sec
Threshold for overlap eigenvalues          ... 1.000e-07
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.147 sec
Total time needed                          ...    0.172 sec

-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...    12755
Total number of batches                      ...      200
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4252

--------------------
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... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     1664
Total number of batches                      ...       14
Average number of points per batch           ...      118
Average number of grid points per atom       ...      555
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... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     3520
Total number of batches                      ...       29
Average number of points per batch           ...      121
Average number of grid points per atom       ...     1173
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... mBecke (2022)
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off
Angular grids for H and He will be reduced by one unit

Total number of grid points                  ...     7779
Total number of batches                      ...       62
Average number of points per batch           ...      125
Average number of grid points per atom       ...     2593
UseSFitting                                  ... on
Grids setup in   0.6 sec
Initializing property integral containers    ... done (  0.1 sec)

SHARK setup successfully completed in   1.7 seconds

Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
-------------------------------------------------------------------------------
                                 ORCA GUESS
                   Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------

------------
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
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 71
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... run
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   10
 Basis Dimension        Dim             ....   24
 Nuclear Repulsion      ENuc            ....      9.0107638108 Eh

Convergence Acceleration:
 AO-DIIS                CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 MO-DIIS                CNVKDIIS        .... off
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    50
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    24
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold    (grad. norm)   ....   1.000e-05
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   1.000e-02
   NR start threshold (gradient norm)   ....   1.000e-04
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Quad. conv. algorithm                .... NR
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Pseudo random numbers                .... off
   Inactive MOs                         .... canonical
   Orbital update algorithm             .... Taylor
   Preconditioner                       .... Diag
   Full preconditioner red. dimension   ....   250
 SOSCF                 CNVSOSCF           .... on
   Start iteration     SOSCFMaxIt         ....   150
   Startup grad/error  SOSCFStart         ....  0.003300
   Hessian update      SOSCFHessUp        .... L-BFGS
   Autom. constraints  SOSCFAutoConstrain .... off
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   0.2 sec)
Making the grid                                    ... done (   0.1 sec)
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.0 sec)
  promolecular density results
     # of electrons  =      9.998994624
     EX              =     -8.775055748
     EC              =     -0.334112577
     EX+EC           =     -9.109168326
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   0.6 sec)
                      ------------------
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   1.4 sec
Maximum memory used throughout the entire GUESS-calculation: 5.5 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    -76.2258256405098678     0.00e+00  1.30e-02  8.70e-02  3.05e-01  0.700   1.5
    2    -76.2723605163813119    -4.65e-02  7.36e-03  4.87e-02  1.29e-01  0.700   1.2
                               ***Turning on AO-DIIS***
    3    -76.2880705025436470    -1.57e-02  1.88e-03  1.24e-02  3.29e-02  0.700   1.1
    4    -76.2979001391679930    -9.83e-03  2.40e-03  1.63e-02  1.29e-02  0.000   1.0
    5    -76.3203953052416182    -2.25e-02  5.47e-04  3.11e-03  5.33e-03  0.000   1.0
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    6    -76.3204367363552905    -4.14e-05  1.70e-04  1.14e-03  9.08e-04     1.4
               *** Restarting incremental Fock matrix formation ***
    7    -76.3203784742798348     5.83e-05  1.13e-04  9.07e-04  2.42e-04     1.1
    8    -76.3203787465286894    -2.72e-07  3.55e-05  2.57e-04  1.55e-04     1.3
    9    -76.3203787884821310    -4.20e-08  2.14e-05  1.17e-04  9.48e-05     1.1
   10    -76.3203788189733388    -3.05e-08  1.04e-06  6.27e-06  3.81e-06     1.1
   11    -76.3203788190226220    -4.93e-11  1.94e-07  1.69e-06  1.24e-06     1.2
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.128 sec)
Old exchange energy                            :     -1.788145034 Eh
New exchange energy                            :     -1.788151780 Eh
Exchange energy change after final integration :     -0.000006746 Eh
Total energy after final integration           :    -76.320385566 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -76.32038556571744 Eh           -2076.78327 eV

Components:
Nuclear Repulsion  :          9.01076381080789 Eh             245.19535 eV
Electronic Energy  :        -85.33114263003662 Eh           -2321.97844 eV
One Electron Energy:       -122.80530472615573 Eh           -3341.70223 eV
Two Electron Energy:         37.47416209611910 Eh            1019.72379 eV

Virial components:
Potential Energy   :       -152.11248807163179 Eh           -4139.19123 eV
Kinetic Energy     :         75.79210250591434 Eh            2062.40796 eV
Virial Ratio       :          2.00697015971766

DFT components:
N(Alpha)           :        4.999999726237 electrons
N(Beta)            :        4.999999726237 electrons
N(Total)           :        9.999999452474 electrons
E(X)               :       -7.115775602753 Eh       
E(C)               :       -0.401898422048 Eh       
E(XC)              :       -7.517674024801 Eh       

---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...    4.9283e-11  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6866e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.9367e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    9.0821e-04  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    1.2383e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    6.1255e-07  Tolerance :   1.0000e-05


----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.114614      -520.1351 
   1   2.0000      -0.967954       -26.3394 
   2   2.0000      -0.513279       -13.9670 
   3   2.0000      -0.353408        -9.6167 
   4   2.0000      -0.285718        -7.7748 
   5   0.0000       0.046539         1.2664 
   6   0.0000       0.124686         3.3929 
   7   0.0000       0.568620        15.4729 
   8   0.0000       0.597189        16.2503 
   9   0.0000       0.918261        24.9872 
  10   0.0000       0.924731        25.1632 
  11   0.0000       1.007881        27.4258 
  12   0.0000       1.089024        29.6338 
  13   0.0000       1.334824        36.3224 
  14   0.0000       1.464108        39.8404 
  15   0.0000       1.570743        42.7421 
*Only the first 10 virtual orbitals were printed.

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.316630
   1 H :    0.158317
   2 H :    0.158313
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.688171  s :     3.688171
      pz      :     1.761262  p :     4.618518
      px      :     1.594836
      py      :     1.262420
      dz2     :     0.001383  d :     0.009940
      dxz     :     0.002840
      dyz     :     0.000342
      dx2y2   :     0.004027
      dxy     :     0.001348

  1 H s       :     0.773090  s :     0.773090
      pz      :     0.018094  p :     0.068593
      px      :     0.016492
      py      :     0.034007

  2 H s       :     0.773094  s :     0.773094
      pz      :     0.023507  p :     0.068593
      px      :     0.026592
      py      :     0.018494



                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.160879
   1 H :    0.080440
   2 H :    0.080439

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.439473  s :     3.439473
      pz      :     1.740543  p :     4.702800
      px      :     1.622100
      py      :     1.340156
      dz2     :     0.002246  d :     0.018606
      dxz     :     0.005204
      dyz     :     0.000546
      dx2y2   :     0.008361
      dxy     :     0.002248

  1 H s       :     0.748612  s :     0.748612
      pz      :     0.044981  p :     0.170949
      px      :     0.039382
      py      :     0.086586

  2 H s       :     0.748614  s :     0.748614
      pz      :     0.063275  p :     0.170947
      px      :     0.073512
      py      :     0.034159



                      *****************************
                      * 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      8.3166     8.0000    -0.3166     2.0026     2.0026    -0.0000
  1 H      0.8417     1.0000     0.1583     1.0082     1.0082    -0.0000
  2 H      0.8417     1.0000     0.1583     1.0082     1.0082     0.0000

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   1.0013 B(  0-O ,  2-H ) :   1.0013 

-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 0 min 15 sec 

Total time                  ....      15.715 sec
Sum of individual times     ....      13.205 sec  ( 84.0%)

SCF preparation             ....       1.062 sec  (  6.8%)
Fock matrix formation       ....       8.717 sec  ( 55.5%)
  Startup                   ....       0.209 sec  (  2.4% of F)
  Split-RI-J                ....       0.514 sec  (  5.9% of F)
  Chain of spheres X        ....       1.436 sec  ( 16.5% of F)
  XC integration            ....       3.081 sec  ( 35.4% of F)
    XC Preparation          ....       0.000 sec  (  0.0% of XC)
    Basis function eval.    ....       0.119 sec  (  3.9% of XC)
    Density eval.           ....       0.046 sec  (  1.5% of XC)
    XC-Functional eval.     ....       0.076 sec  (  2.5% of XC)
    XC-Potential eval.      ....       0.031 sec  (  1.0% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       1.089 sec  (  6.9%)
Total Energy calculation    ....       0.048 sec  (  0.3%)
Population analysis         ....       0.100 sec  (  0.6%)
Orbital Transformation      ....       0.206 sec  (  1.3%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.896 sec  (  5.7%)
SOSCF solution              ....       1.086 sec  (  6.9%)
Finished LeanSCF after  16.1 sec

Maximum memory used throughout the entire LEANSCF-calculation: 5.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.320385565717
-------------------------   --------------------

------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

Nuc. rep. gradient        (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient  (SHARK) ... done (  0.0 sec)
Split-RIJ-J gradient      (SHARK) ... done (  0.1 sec)
done (  0.4 sec)
XC gradient                       ... done (  0.1 sec)

------------------
CARTESIAN GRADIENT
------------------

   1   O   :   -0.000023409   -0.000033380    0.000040057
   2   H   :   -0.005486256    0.011441413    0.005495418
   3   H   :    0.005509665   -0.011408033   -0.005535474

Difference to translation invariance:
           :   -0.0000000000   -0.0000000001    0.0000000000

Difference to rotation invariance:
           :   -0.0000025140    0.0000243259    0.0000148108

Norm of the Cartesian gradient     ...    0.0195537441
RMS gradient                       ...    0.0065179147
MAX gradient                       ...    0.0114414127

-------
TIMINGS
-------

Total SCF gradient time     ....        0.562 sec

Densities                   ....       0.000 sec  (  0.0%)
One electron gradient       ....       0.004 sec  (  0.8%)
RI-J Coulomb gradient       ....       0.091 sec  ( 16.3%)
COSX gradient               ....       0.367 sec  ( 65.4%)
XC gradient                 ....       0.099 sec  ( 17.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 6.2 MB

------------------------------------------------------------------------------
                              ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------

GBWName                                 ... run.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             ...     0.114631     0.085391    -0.054698

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             :   -76.3203855657174444 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.139742381      -0.103325698       0.074739131
Nuclear contribution   :      0.702902520       0.519524317      -0.375765607
                        -----------------------------------------
Total Dipole Moment    :      0.563160140       0.416198619      -0.301026476
                        -----------------------------------------
Magnitude (a.u.)       :      0.762225408
Magnitude (Debye)      :      1.937423018



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:            28.826827            13.364523             9.131180 
Rotational constants in MHz :        864206.542980        400658.317378        273745.876124 

Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000021     0.762225    -0.000034 
x,y,z [Debye]:     0.000054     1.937423    -0.000086 

 

Dipole moment calculation done in   0.0 sec 

Maximum memory used throughout the entire PROP-calculation: 3.3 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 run.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs


List of essential papers. We consider these as the minimum necessary citations

  1. Neese, F.
     Software update: the ORCA program system, version 6.0
     WIRES Comput. Molec. Sci. 2025 15(1), e70019
     doi.org/10.1002/wcms.7019

List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited

  1. Neese, F.
     An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
     J. Comp. Chem. 2003 24(14), 1740-1747
     doi.org/10.1002/jcc.10318
  2. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U.
     Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
     Chem. Phys. 2009 356(1-3), 98-109
     doi.org/10.1016/j.chemphys.2008.10.036
  3. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R.
     An improved chain of spheres for exchange algorithm
     J. Chem. Phys. 2021 155(10), 104109
     doi.org/10.1063/5.0058766
  4. 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. Izsak, R.; Neese, F.
     An overlap fitted chain of spheres exchange method
     J. Chem. Phys. 2011 135 , 144105
     doi.org/10.1063/1.3646921
  2. Izsak, R.; Hansen, A.; Neese, F.
     The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
     Molec. Phys. 2012 110 , 2413-2417
     doi.org/10.1080/00268976.2012.687466
  3. Neese, F.
     The ORCA program system
     WIRES Comput. Molec. Sci. 2012 2(1), 73-78
     doi.org/10.1002/wcms.81
  4. Izsak, R.; Neese, F.; Klopper, W.
     Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
     J. Chem. Phys. 2013 139 , 
     doi.org/10.1063/1.4819264
  5. 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
  6. 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
  7. 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          ...       20.411 sec (=   0.340 min)
Startup calculation              ...        1.743 sec (=   0.029 min)   8.5 %
SCF iterations                   ...       17.718 sec (=   0.295 min)  86.8 %
Property calculations            ...        0.199 sec (=   0.003 min)   1.0 %
SCF Gradient evaluation          ...        0.751 sec (=   0.013 min)   3.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 23 seconds 206 msec
