***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - 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 Shared memory : Shared parallel matrices *********************************** * Starting time: Fri Jun 5 18:16:14 2026 * Host name: KDH02 * Process ID: 13912 * Working dir.: C:\Users\denny\orca_work\cas_sample *********************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: cc-pVDZ H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = h2_stretched.inp | 1> ! CASSCF cc-pVDZ TightSCF | 2> %casscf nel 2 norb 2 mult 1 nroots 1 end | 3> * xyz 0 1 | 4> H 0.0 0.0 0.0 | 5> H 0.0 0.0 1.50 | 6> * | 7> | 8> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.500000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 0.000000 0.000000 0.000000 1 H 1.0000 0 1.008 0.000000 0.000000 2.834589 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.500000000000 0.00000000 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 2.834589200882 0.00000000 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 1 groups of distinct atoms Group 1 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 2 Number of basis functions ... 10 Number of shells ... 6 Maximum angular momentum ... 1 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction 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 ... NOT available Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 6 => 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 ... 21 Shell pairs after pre-screening ... 21 Total number of primitive shell pairs ... 61 Primitive shell pairs kept ... 60 la=0 lb=0: 10 shell pairs la=1 lb=0: 8 shell pairs la=1 lb=1: 3 shell pairs Checking whether 4 symmetric matrices of dimension 10 fit in memory :Max Core in MB = 4096.00 MB in use = 0.75 MB left = 4095.25 MB needed = 0.00 Data fit in memory = YES Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 0.352784805533 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.742e-01 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 ... 0.002 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... 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 ... 6656 Total number of batches ... 106 Average number of points per batch ... 62 Average number of grid points per atom ... 3328 Grids setup in 0.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 4.0 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) General Settings: Integral files IntName .... h2_stretched Hartree-Fock type HFTyp .... CASSCF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 2 Basis Dimension Dim .... 10 Nuclear Repulsion ENuc .... 0.3527848055 Eh ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (h2_stretched.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 2.0 MB ------------------------------------------------------------------------------- ORCA-CASSCF ------------------------------------------------------------------------------- Building the CAS space ... done (3 configurations for Mult=1) SYSTEM-SPECIFIC SETTINGS: Number of active electrons ... 2 Number of active orbitals ... 2 Total number of electrons ... 2 Total number of orbitals ... 10 Determined orbital ranges: Internal 0 - -1 ( 0 orbitals) Active 0 - 1 ( 2 orbitals) External 2 - 9 ( 8 orbitals) Number of rotation parameters ... 16 CI-STEP: CI strategy ... General CI Number of multiplicity blocks ... 1 BLOCK 0 WEIGHT= 1.0000 Multiplicity ... 1 #(Configurations) ... 3 #(CSFs) ... 3 #(Roots) ... 1 ROOT=0 WEIGHT= 1.000000 PrintLevel ... 1 N(GuessMat) ... 2048 MaxDim(CI) ... 10 MaxIter(CI) ... 64 Energy Tolerance CI ... 2.50e-09 Residual Tolerance CI ... 2.50e-09 Shift(CI) ... 1.00e-04 INTEGRAL-TRANSFORMATION-STEP: Algorithm ... EXACT ORBITAL-IMPROVEMENT-STEP: Algorithm ... SuperCI(PT) Default Parametrization ... CAYLEY Act-Act rotations ... depends on algorithm used Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. MaxRot ... 2.00e-01 Max. no of vectors (DIIS) ... 15 DThresh (cut-off) metric ... 1.00e-06 Switch step at gradient ... 3.00e-02 Switch step at iteration ... 50 Switch step to ... SuperCI(PT) SCF-SETTINGS: Incremental ... on RIJCOSX approximation ... off RI-JK approximation ... off AO integral handling ... DIRECT Integral Neglect Thresh ... 2.50e-11 Primitive cutoff TCut ... 2.50e-12 Energy convergence tolerance ... 2.50e-08 Orbital gradient convergence ... 2.50e-04 Max. number of iterations ... 75 FINAL ORBITALS: Active Orbitals ... natural Internal Orbitals ... canonical External Orbitals ... canonical ------------------ CAS-SCF ITERATIONS ------------------ MACRO-ITERATION 1: --- Inactive Energy E0 = 0.35278481 Eh CI-ITERATION 0: -1.045796100 0.000000000000 ( 0.01) CI-PROBLEM SOLVED DENSITIES MADE <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> BLOCK 0 MULT= 1 NROOTS= 1 ROOT 0: E= -1.0457960996 Eh 0.91215 [ 0]: 20 0.08785 [ 2]: 02 <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> E(CAS)= -1.045796100 Eh DE= 0.000000e+00 --- Energy gap subspaces: Ext-Act = 0.619 Act-Int = 0.600 N(occ)= 1.82429 0.17571 ||g|| = 9.278180e-02 Max(G)= -8.343599e-02 Rot=3,1 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.171334465 Max(X)(3,1) = -0.170195770 --- SFit(Active Orbitals) MACRO-ITERATION 2: --- Inactive Energy E0 = 0.35278481 Eh CI-ITERATION 0: -1.055185324 0.000000000000 ( 0.02) CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -1.055185324 Eh DE= -9.389224e-03 --- Energy gap subspaces: Ext-Act = 0.584 Act-Int = 0.600 N(occ)= 1.80739 0.19261 ||g|| = 4.713216e-02 Max(G)= 3.932050e-02 Rot=2,0 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.040048378 Max(X)(2,1) = -0.038317930 --- SFit(Active Orbitals) MACRO-ITERATION 3: --- Inactive Energy E0 = 0.35278481 Eh CI-ITERATION 0: -1.056095561 0.000000000000 ( 0.01) CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -1.056095561 Eh DE= -9.102376e-04 --- Energy gap subspaces: Ext-Act = 0.564 Act-Int = 0.600 N(occ)= 1.80936 0.19064 ||g|| = 9.565730e-03 Max(G)= 9.046195e-03 Rot=2,0 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006453423 Max(X)(2,1) = -0.006065928 --- SFit(Active Orbitals) MACRO-ITERATION 4: --- Inactive Energy E0 = 0.35278481 Eh CI-ITERATION 0: -1.056125354 0.000000000000 ( 0.01) CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -1.056125354 Eh DE= -2.979324e-05 --- Energy gap subspaces: Ext-Act = 0.560 Act-Int = 0.600 N(occ)= 1.81003 0.18997 ||g|| = 4.130807e-04 Max(G)= 3.378620e-04 Rot=4,0 --- Orbital Update [SuperCI(PT)] --- Canonicalize Internal Space --- Canonicalize External Space --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000163215 Max(X)(2,1) = -0.000141826 --- SFit(Active Orbitals) MACRO-ITERATION 5: --- Inactive Energy E0 = 0.35278481 Eh CI-ITERATION 0: -1.056125382 0.000000000000 ( 0.01) CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -1.056125382 Eh DE= -2.717474e-08 --- Energy gap subspaces: Ext-Act = 0.559 Act-Int = 0.600 N(occ)= 1.81007 0.18993 ||g|| = 4.375501e-05 Max(G)= 4.182614e-05 Rot=4,0 ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- --- FINALIZING ORBITALS --- ---- DOING ONE FINAL ITERATION FOR PRINTING ---- --- Canonicalize Internal Space --- Canonicalize External Space MACRO-ITERATION 6: --- Inactive Energy E0 = 0.35278481 Eh --- All densities will be recomputed CI-ITERATION 0: -1.056125382 0.000000000000 ( 0.01) CI-PROBLEM SOLVED DENSITIES MADE E(CAS)= -1.056125382 Eh DE= -2.220446e-16 --- Energy gap subspaces: Ext-Act = 0.527 Act-Int = 0.600 N(occ)= 1.81007 0.18993 ||g|| = 4.375501e-05 Max(G)= 4.184435e-05 Rot=4,0 -------------- CASSCF RESULTS -------------- Final CASSCF energy : -1.056125382 Eh -28.7386 eV ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 1.8101 -0.401090 -10.9142 1 0.1899 0.089097 2.4245 2 0.0000 0.615755 16.7555 3 0.0000 0.648566 17.6484 4 0.0000 1.291256 35.1369 5 0.0000 1.397627 38.0314 6 0.0000 1.397627 38.0314 7 0.0000 1.629784 44.3487 8 0.0000 1.629784 44.3487 9 0.0000 2.144772 58.3622 --------------------------------------------- CAS-SCF STATES FOR BLOCK 0 MULT= 1 NROOTS= 1 --------------------------------------------- ROOT 0: E= -1.0561253815 Eh 0.90503 [ 0]: 20 0.09497 [ 2]: 02 -------------- DENSITY MATRIX -------------- 0 1 0 1.810067 0.000000 1 0.000000 0.189933 Trace of the electron density: 2.000000 ----------------- ENERGY COMPONENTS ----------------- One electron energy : -1.797599267 Eh -48.9152 eV Two electron energy : 0.388689080 Eh 10.5768 eV Nuclear repulsion energy : 0.352784806 Eh 9.5998 eV ---------------- -1.056125382 Kinetic energy : 0.881347216 Eh 23.9827 eV Potential energy : -1.937472598 Eh -52.7213 eV Virial ratio : -2.198307957 ---------------- -1.056125382 Core energy : 0.352784806 Eh 9.5998 eV ---------------------------- LOEWDIN ORBITAL-COMPOSITIONS ---------------------------- 0 1 2 3 4 5 -0.40109 0.08910 0.61576 0.64857 1.29126 1.39763 1.81007 0.18993 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 H s 49.7 49.3 49.5 48.4 1.9 0.0 0 H pz 0.3 0.7 0.5 1.6 48.1 0.0 0 H px 0.0 0.0 0.0 0.0 0.0 2.1 0 H py 0.0 0.0 0.0 0.0 0.0 47.9 1 H s 49.7 49.3 49.5 48.4 1.9 0.0 1 H pz 0.3 0.7 0.5 1.6 48.1 0.0 1 H px 0.0 0.0 0.0 0.0 0.0 2.1 1 H py 0.0 0.0 0.0 0.0 0.0 47.9 6 7 8 9 1.39763 1.62978 1.62978 2.14477 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- 0 H s 0.0 0.0 0.0 1.2 0 H pz 0.0 0.0 0.0 48.8 0 H px 47.9 8.9 41.1 0.0 0 H py 2.1 41.1 8.9 0.0 1 H s 0.0 0.0 0.0 1.2 1 H pz 0.0 0.0 0.0 48.8 1 H px 47.9 8.9 41.1 0.0 1 H py 2.1 41.1 8.9 0.0 ---------------------------- LOEWDIN REDUCED ACTIVE MOs ---------------------------- 0 1 2 3 4 5 -0.40109 0.08910 0.61576 0.64857 1.29126 1.39763 1.81007 0.18993 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0 H s 49.7 49.3 49.5 48.4 1.9 0.0 0 H pz 0.3 0.7 0.5 1.6 48.1 0.0 0 H py 0.0 0.0 0.0 0.0 0.0 47.9 1 H s 49.7 49.3 49.5 48.4 1.9 0.0 1 H pz 0.3 0.7 0.5 1.6 48.1 0.0 1 H py 0.0 0.0 0.0 0.0 0.0 47.9 ------------------------------------------------------------------------------ ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------ Input electron density ... h2_stretched.scfp BaseName (.gbw .S,...) ... h2_stretched ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 H : 0.000000 1 H : -0.000000 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 H s : 0.997182 s : 0.997182 pz : 0.002818 p : 0.002818 px : 0.000000 py : 0.000000 1 H s : 0.997182 s : 0.997182 pz : 0.002818 p : 0.002818 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 H : 0.000000 1 H : -0.000000 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 H s : 0.992877 s : 0.992877 pz : 0.007123 p : 0.007123 px : 0.000000 py : 0.000000 1 H s : 0.992877 s : 0.992877 pz : 0.007123 p : 0.007123 px : 0.000000 py : 0.000000 ***************************** * 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 H 1.0000 1.0000 0.0000 1.0069 0.6631 0.3438 1 H 1.0000 1.0000 -0.0000 1.0069 0.6631 0.3438 Mayer bond orders larger than 0.100000 B( 0-H , 1-H ) : 0.6631 ------------------------------------------------------------- Forming the transition densities ... done in 0.0 sec ------------------------------------------------------------- Memory for address arrays ... done Make address arrays ... done Memory for buffers ... done Setting up spin-function prototypes ... (MAXOPEN=2) 0 2 4 done Trivial cases - DOMO's ... done ( 0.0 MB) Number of open shells ... 0 domo->virtual excitations ... done ( 0.0 MB) domo->somo excitations ... done ( 0.0 MB) somo->virtual excitations ... done ( 0.0 MB) somo->somo excitations ... done ( 0.0 MB) Number of open shells ... 2 domo->virtual excitations ... done ( 0.0 MB) domo->somo excitations ... done ( 0.0 MB) somo->virtual excitations ... done ( 0.0 MB) somo->somo excitations ... done ( 0.0 MB) Coupling container construction done -------------- CASSCF TIMINGS -------------- Total time ... 1.4 sec Sum of individual times ... 1.1 sec ( 79.3%) Calculation of AO operators F(Core) operator ... 0.0 sec ( 0.1%) G(Act) operator ... 0.0 sec ( 0.8%) Calculation of MO transformed quantities J(MO) operators ... 0.3 sec ( 22.5%) Configuration interaction steps CI-setup phase ... 0.0 sec ( 2.5%) CI-solution phase ... 0.7 sec ( 48.7%) Generation of densities ... 0.0 sec ( 2.6%) Orbital improvement steps Orbital gradient ... 0.0 sec ( 0.6%) O(1) converger ... 0.0 sec ( 0.2%) CPCM steps Total CPCM time ... 0.0 sec ( 0.6%) Properties ... 0.0 sec ( 0.7%) SOC integral calculation ... 0.0 sec ( 0.0%) SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) SOC RMEs ... 0.0 sec ( 0.0%) Maximum memory used throughout the entire CASSCF-calculation: 30.7 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... h2_stretched.gbw Number of atoms ... 2 Number of basis functions ... 10 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... YES Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 2 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 1.4173) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Angular Momentum (ElOri) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 2.1 MB ------------------------------------------------------------------------------- ORCA-CASSCF ------------------------------------------------------------------------------- Setting up the integral package ... done ========================================== CASSCF UV, CD spectra and dipole moments ========================================== -------------- CASSCF TIMINGS -------------- Total time ... 0.0 sec Sum of individual times ... 0.0 sec (131.6%) Calculation of AO operators Calculation of MO transformed quantities Configuration interaction steps CI-setup phase ... 0.0 sec (131.6%) Orbital improvement steps Maximum memory used throughout the entire CASSCF-calculation: 24.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1.056125381513 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... h2_stretched.gbw Number of atoms ... 2 Number of basis functions ... 10 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.000000 0.000000 1.417295 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 : CASSCF Type of density : Electron Density Level : Relaxed density State : 0 Multiplicity : 1 Irrep : 0 Energy : -1.0561253815132732 Eh Basis : AO X Y Z Electronic contribution: -0.000000000 -0.000000000 -0.000000000 Nuclear contribution : 0.000000000 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : -0.000000000 -0.000000000 -0.000000000 ----------------------------------------- Magnitude (a.u.) : 0.000000000 Magnitude (Debye) : 0.000000000 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000000 14.865635 14.865635 Rotational constants in MHz : 0.000000 445660.529095 445660.529095 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 x,y,z [Debye]: -0.000000 -0.000000 -0.000000 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 0.8 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 h2_stretched.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function J. Comput. Chem. 2019 40 , 1463-1470 doi.org/10.1002/jcc.25801 2. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 3. Ugandi, M.; Roemelt, M. A recursive formulation of one-electron coupling coefficients for spin-adapted configuration interaction calculations featuring many unpaired electrons Int. J. Quantum Chem. 2023 123 , e27045 doi.org/10.1002/qua.27045 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 2.253 sec (= 0.038 min) Startup calculation ... 0.162 sec (= 0.003 min) 7.2 % SCF iterations ... 0.168 sec (= 0.003 min) 7.5 % CASSCF iterations ... 1.671 sec (= 0.028 min) 74.2 % Property integrals ... 0.124 sec (= 0.002 min) 5.5 % Property calculations ... 0.128 sec (= 0.002 min) 5.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 559 msec