
                                 *****************
                                 * 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 21:48:21 2025
  * Host name:     d4-13
  * Process ID:    3412845
  * Working dir.:  /home/avcopan/test/orca-tests/05_gradient_revdsd_def2-svp
  ***********************************



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


Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)


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

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

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

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-SVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

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


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: No MP2 level density has been requested!
         To calculate MP2 level properties use
         %mp2 Density relaxed end
         or
         %mp2 Density unrelaxed end
         Otherwise for double-hybrid DFT only the energy is correct!

WARNING: The frozen-core approximation is turned on by default for 
         the MP2 part of double-hybrid DFT.

================================================================================
                                       INPUT FILE
================================================================================
NAME = run.inp
|  1> ! revdsd-pbep86-d4/2021 def2-svp
|  2> ! numgrad
|  3> ! engrad
|  4> 
|  5> %basis
|  6>     auxc                 "def2-svp/c"
|  7> end
|  8> 
|  9> * xyzfile 0 1 geometry.xyz
| 10> 
| 11>                          ****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
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type O   : 8s6p5d3f contracted to 6s5p4d1f pattern {311111/21111/2111/3}
 Group   2 Type H   : 4s3p2d contracted to 3s2p1d pattern {211/21/2}

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         ... AVAILABLE
   # of basis functions in Aux-C            ...     76
   # of shells in Aux-C                     ...     28
   Maximum angular momentum in Aux-C        ...      3
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           =      3.25
 MB left             =   4092.75
 MB needed           =      0.01
 Data fit in memory  = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.1 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      ...    0.098 sec
Total time needed                          ...    0.131 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   0.7 sec
Initializing property integral containers    ... done (  0.2 sec)

SHARK setup successfully completed in   1.9 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        .... PBE
   PBE kappa parameter   XKappa         ....  0.804000
   PBE mue parameter    XMuePBE         ....  0.219520
 Correlation Functional Correlation     .... P86
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.690000
   Scaling of DF-GGA-X  ScalDFX         ....  0.310000
   Scaling of DF-GGA-C  ScalDFC         ....  0.422400
   Scaling of DF-LDA-C  ScalLDAC        ....  0.422400
   Perturbative correction              ....  1.000000
 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              =     -8.722729603
     EC              =      0.022473638
     EX+EC           =     -8.700255964
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.0 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   0.5 sec)
                      ------------------
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****
Finished Guess after   1.3 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    -76.0349356527251246     0.00e+00  9.05e-03  6.28e-02  2.73e-01  0.700   1.1
    2    -76.0662245465733236    -3.13e-02  5.77e-03  4.05e-02  1.49e-01  0.700   1.2
                               ***Turning on AO-DIIS***
    3    -76.0808216238265800    -1.46e-02  1.81e-03  1.49e-02  7.03e-02  0.700   1.1
    4    -76.0893720951280699    -8.55e-03  3.20e-03  2.86e-02  4.52e-02  0.000   1.3
                              *** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration    Energy (Eh)           Delta-E    RMSDP     MaxDP     MaxGrad    Time(sec)
--------------------------------------------------------------------------------------
    5    -76.1077008952742773    -1.83e-02  2.37e-04  1.53e-03  1.60e-03     1.2
               *** Restarting incremental Fock matrix formation ***
    6    -76.1075245607439115     1.76e-04  1.11e-04  6.73e-04  3.81e-04     1.1
    7    -76.1075260925366024    -1.53e-06  6.83e-05  4.93e-04  3.15e-04     1.1
    8    -76.1075262284407330    -1.36e-07  2.09e-05  1.42e-04  1.44e-04     1.2
    9    -76.1075262883290122    -5.99e-08  1.79e-06  1.24e-05  6.05e-06     1.1
   10    -76.1075262898340412    -1.51e-09  7.68e-07  4.79e-06  1.50e-06     1.1
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************

Recomputing exchange energy using gridx3       ... done (    0.109 sec)
Old exchange energy                            :     -6.167981169 Eh
New exchange energy                            :     -6.168002342 Eh
Exchange energy change after final integration :     -0.000021173 Eh
Total energy after final integration           :    -76.107547462 Eh
             **** ENERGY FILE WAS UPDATED (run.en.tmp) ****

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

Total Energy       :        -76.10754746247555 Eh           -2070.99165 eV

Components:
Nuclear Repulsion  :          9.01076381080789 Eh             245.19535 eV
Electronic Energy  :        -85.11829010066818 Eh           -2316.18643 eV
One Electron Energy:       -122.74753535405878 Eh           -3340.13025 eV
Two Electron Energy:         37.62924525339061 Eh            1023.94382 eV

Virial components:
Potential Energy   :       -151.82420171512166 Eh           -4131.34656 eV
Kinetic Energy     :         75.71665425264611 Eh            2060.35491 eV
Virial Ratio       :          2.00516257900838

DFT components:
N(Alpha)           :        4.999999766392 electrons
N(Beta)            :        4.999999766392 electrons
N(Total)           :        9.999999532784 electrons
E(X)               :       -2.764872669803 Eh       
E(C)               :       -0.155155476623 Eh       
E(XC)              :       -2.920028146425 Eh       

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

  Last Energy change         ...    1.5050e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.7914e-06  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    7.6825e-07  Tolerance :   5.0000e-09
  Last DIIS Error            ...    1.5989e-03  Tolerance :   5.0000e-07
  Last Orbital Gradient      ...    1.5027e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.0345e-06  Tolerance :   1.0000e-05


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

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.991062      -543.9844 
   1   2.0000      -1.179919       -32.1072 
   2   2.0000      -0.631462       -17.1830 
   3   2.0000      -0.482034       -13.1168 
   4   2.0000      -0.417326       -11.3560 
   5   0.0000       0.127701         3.4749 
   6   0.0000       0.206815         5.6277 
   7   0.0000       0.706377        19.2215 
   8   0.0000       0.741411        20.1748 
   9   0.0000       1.080464        29.4009 
  10   0.0000       1.094513        29.7832 
  11   0.0000       1.165467        31.7140 
  12   0.0000       1.235937        33.6315 
  13   0.0000       1.481178        40.3049 
  14   0.0000       1.613841        43.9148 
  15   0.0000       1.721675        46.8491 
*Only the first 10 virtual orbitals were printed.

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.364003
   1 H :    0.182007
   2 H :    0.181995
Sum of atomic charges:    0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 O s       :     3.695359  s :     3.695359
      pz      :     1.768084  p :     4.658192
      px      :     1.608050
      py      :     1.282058
      dz2     :     0.001417  d :     0.010453
      dxz     :     0.002976
      dyz     :     0.000314
      dx2y2   :     0.004349
      dxy     :     0.001397

  1 H s       :     0.746768  s :     0.746768
      pz      :     0.017626  p :     0.071225
      px      :     0.015794
      py      :     0.037804

  2 H s       :     0.746780  s :     0.746780
      pz      :     0.024295  p :     0.071225
      px      :     0.028241
      py      :     0.018689



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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 O :   -0.173847
   1 H :    0.086925
   2 H :    0.086922

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 O s       :     3.437248  s :     3.437248
      pz      :     1.742972  p :     4.717556
      px      :     1.627543
      py      :     1.347042
      dz2     :     0.002264  d :     0.019042
      dxz     :     0.005271
      dyz     :     0.000563
      dx2y2   :     0.008634
      dxy     :     0.002311

  1 H s       :     0.738575  s :     0.738575
      pz      :     0.045112  p :     0.174500
      px      :     0.039352
      py      :     0.090036

  2 H s       :     0.738583  s :     0.738583
      pz      :     0.064188  p :     0.174495
      px      :     0.074949
      py      :     0.035359



                      *****************************
                      * 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      8.3640     8.0000    -0.3640     1.9820     1.9820     0.0000
  1 H      0.8180     1.0000     0.1820     0.9984     0.9984     0.0000
  2 H      0.8180     1.0000     0.1820     0.9984     0.9984     0.0000

  Mayer bond orders larger than 0.100000
B(  0-O ,  1-H ) :   0.9910 B(  0-O ,  2-H ) :   0.9910 

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

Total SCF time: 0 days 0 hours 0 min 13 sec 

Total time                  ....      13.742 sec
Sum of individual times     ....      11.565 sec  ( 84.2%)

SCF preparation             ....       0.736 sec  (  5.4%)
Fock matrix formation       ....       7.656 sec  ( 55.7%)
  Startup                   ....       0.117 sec  (  1.5% of F)
  Split-RI-J                ....       0.434 sec  (  5.7% of F)
  Chain of spheres X        ....       1.406 sec  ( 18.4% of F)
  XC integration            ....       2.715 sec  ( 35.5% of F)
    XC Preparation          ....       0.000 sec  (  0.0% of XC)
    Basis function eval.    ....       0.109 sec  (  4.0% of XC)
    Density eval.           ....       0.042 sec  (  1.6% of XC)
    XC-Functional eval.     ....       0.078 sec  (  2.9% of XC)
    XC-Potential eval.      ....       0.028 sec  (  1.0% of XC)
Diagonalization             ....       0.000 sec  (  0.0%)
Density matrix formation    ....       0.964 sec  (  7.0%)
Total Energy calculation    ....       0.030 sec  (  0.2%)
Population analysis         ....       0.141 sec  (  1.0%)
Orbital Transformation      ....       0.215 sec  (  1.6%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.867 sec  (  6.3%)
SOSCF solution              ....       0.956 sec  (  7.0%)
Finished LeanSCF after  14.0 sec

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

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=2 chemical core electrons

-------------
RI-MP2 ENERGY
-------------
Dimension of the orbital basis            ...   24
Dimension of the AuxC basis               ...   76
Memory devoted to MP2                     ... 4096 MB   
Data format for matrix containers         ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Scaling for aa/bb pairs                   ...   5.660e-02
Scaling for ab pairs                      ...   5.935e-01
Overall scaling of the MP2 energy         ...   1.000e+00

-----------------------
SHARK RI TRANSFORMATION
-----------------------

Number of basis functions                ...     24
Number of aux functions                  ...     76
Number of operators                      ...      1
Generation of IJK                        ... NO
Generation of IAK                        ... YES
Generation of ABK                        ... NO
Orbital Range Operator  0:    1-   4 to    5-  23

Aux basis identifier                     ...   AUXC
Contraction scheme used                  ... SEGMENTED
Do orthogonalization                     ... YES
All operator combinations                ... NO
Transpose (ia|K)                         ... NO
Integral generator used                  ... LIBINT
Starting integral generation + trafo... 
Half trafo (segmented) done. Total time =  1.7 sec. integrals=  0.0 sec trafo=  1.4 sec
Integral generation and half transformation done (  1.7 sec)

Reading or making V^(-1/2)          ... done (  0.0 sec)
Sorting IAK integrals               ... done (  0.2 sec)

SHARK RI integral transformation done. Total time =  1.9 sec.

Opening buffers                              ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... (  1-  4)x(  5- 23)
Operator 0  - Memory available             ...  4096 MB
Operator 0  - Memory needed per MO         ...   0.0 MB
Operator 0  - Number of orbitals per batch ... 4
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs     1 ...    4
  Reading integrals       ... ok
  Internal MO   3
Time spent in pair loops =     0.000 sec
Deleting buffers (Ka|jb) ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -0.103409367 Eh
-----------------------------------------------


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

Total time                :    2.031 sec
Integral trafo            :    1.946 sec ( 95.8%)
V**(-1/2)                 :    0.084 sec (  4.1%)


---------------------------------------
MP2 TOTAL ENERGY:      -76.210956829 Eh
---------------------------------------

Maximum memory used throughout the entire MP2-calculation: 11.2 MB


-------------------------------------------------------------------------------
                          DFT DISPERSION CORRECTION                            
                                                                               
                                DFTD4 V3.4.0                                   
-------------------------------------------------------------------------------
The REV-DSD-PBEP86-2021 functional is recognized
A user input s6-coefficient scaling factor has been recognized
A user input a1-coefficient scaling factor has been recognized
A user input s8-coefficient scaling factor has been recognized
A user input a2-coefficient scaling factor has been recognized
A user input s9-coefficient scaling factor has been recognized
Active option DFTDOPT                   ...         5   

-------------------------   ----------------
Dispersion correction           -0.000165371
-------------------------   ----------------


-------------------------   --------------------
FINAL SINGLE POINT ENERGY       -76.211122199697
-------------------------   --------------------


----------------------------------------------------------------------------
                           ORCA NUMERICAL GRADIENT
----------------------------------------------------------------------------

I state                        ... 1
Number of atoms                ... 3
Derivative's order of accuracy ... 2
Central differences            ... used
Translation invariance         ... used
Dummy atoms                    ... 0
Constrained atoms              ... 0
Number of displacements        ... 12
Numerical increment            ... 5.000e-03 bohr

The output will be reduced. Please look at the following files:
SCF program output             ... >run.lastscf
Integral program output        ... >run.lastint
Gradient program output        ... >run.lastgrad

	<< Calculating energy on displaced geometry   1 (of  12) >>
	<< Calculating energy on displaced geometry   2 (of  12) >>
	<< Calculating energy on displaced geometry   3 (of  12) >>
	<< Calculating energy on displaced geometry   4 (of  12) >>
	<< Calculating energy on displaced geometry   5 (of  12) >>
	<< Calculating energy on displaced geometry   6 (of  12) >>
	<< Calculating energy on displaced geometry   7 (of  12) >>
	<< Calculating energy on displaced geometry   8 (of  12) >>
	<< Calculating energy on displaced geometry   9 (of  12) >>
	<< Calculating energy on displaced geometry  10 (of  12) >>
	<< Calculating energy on displaced geometry  11 (of  12) >>
	<< Calculating energy on displaced geometry  12 (of  12) >>

------------------------------
CARTESIAN GRADIENT (NUMERICAL)
-------------------------------
   1   O   :   -0.001873815   -0.001097200    0.000284363
   2   H   :   -0.005158996    0.014741678    0.005533107
   3   H   :    0.007032811   -0.013644479   -0.005817470

Norm of the Cartesian gradient     ...    0.023426879
RMS gradient                       ...    0.007808960
MAX gradient                       ...    0.014741678

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

Total numerical gradient time      ...      205.194 sec


------------------------------------------------------------------------------
                              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             :   -76.1075474624755515 Eh
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     -0.107637001      -0.079692142       0.057665521
Nuclear contribution   :      0.702902520       0.519524317      -0.375765607
                        -----------------------------------------
Total Dipole Moment    :      0.595265520       0.439832175      -0.318100086
                        -----------------------------------------
Magnitude (a.u.)       :      0.805593598
Magnitude (Debye)      :      2.047656197



--------------------
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.] :     0.000065     0.805594    -0.000121 
x,y,z [Debye]:     0.000165     2.047656    -0.000308 

 

Dipole moment calculation done in   0.0 sec 

Maximum memory used throughout the entire PROP-calculation: 3.4 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 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.; Schwabe, T.; Grimme, S.
     Analytic derivatives for perturbatively corrected 'double hybrid' density functionals: Theory, implementation, and applications
     J. Chem. Phys. 2007 126(12), Art. No. 124115
     doi.org/10.1063/1.2712433
  3. 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
  4. Kossmann, S.; Neese, F.
     Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
     J. Theo. Comp. Chem. 2010 6 , 2325-2338
     doi.org/10.1021/ct100199k
  5. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
     Extension of the D3 dispersion coefficient model
     J. Chem. Phys. 2017 147 , 034112
     doi.org/10.1063/1.4993215
  6. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
     A generally applicable atomic-charge dependent London dispersion correction
     J. Chem. Phys. 2019 150 , 154122
     doi.org/10.1063/1.5090222
  7. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
     Extension and evaluation of the D4 London-dispersion model for periodic systems
     Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
     doi.org/10.1039/D0CP00502A
  8. 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
  9. Neese, F.
     The SHARK Integral Generation and Digestion System
     J. Comp. Chem. 2022 44(3), 381
     doi.org/10.1002/jcc.26942
 10. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
     Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
     Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
     doi.org/10.1039/D4CP01514B

List of suggested additional citations. These are papers that are important in the 'surrounding' of 
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.

  1. 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          ...      225.303 sec (=   3.755 min)
Startup calculation              ...        1.993 sec (=   0.033 min)   0.9 %
SCF iterations                   ...       15.467 sec (=   0.258 min)   6.9 %
Property calculations            ...        0.308 sec (=   0.005 min)   0.1 %
MP2 module                       ...        2.342 sec (=   0.039 min)   1.0 %
SCF Gradient evaluation          ...      205.194 sec (=   3.420 min)  91.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 48 seconds 991 msec
