***************** * 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 6.1.0 - 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 SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:20:59 2026 * Host name: algochem-pc1 * Process ID: 13396 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.669546 -0.025845 -0.014868 C -0.669828 0.025287 0.014881 H 1.213458 -0.984808 -0.017445 H 1.284394 0.888921 -0.038086 H -1.211962 0.985303 0.017406 H -1.285608 -0.888858 0.038113 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.265259 -0.048840 -0.028096 1 C 6.0000 0 12.011 -1.265791 0.047786 0.028121 2 H 1.0000 0 1.008 2.293103 -1.861017 -0.032966 3 H 1.0000 0 1.008 2.427153 1.679817 -0.071972 4 H 1.0000 0 1.008 -2.290276 1.861953 0.032893 5 H 1.0000 0 1.008 -2.429447 -1.679698 0.072023 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.340679751582 0.00000000 0.00000000 H 1 2 0 1.102477636980 121.74230675 0.00000000 H 1 2 3 1.102440008973 121.73514641 179.99650350 H 2 1 3 1.102518194787 121.63490351 180.00007043 H 2 1 3 1.102445379712 121.79335541 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.533517563783 0.00000000 0.00000000 H 1 2 0 2.083380802666 121.74230675 0.00000000 H 1 2 3 2.083309696036 121.73514641 179.99650350 H 2 1 3 2.083457445813 121.63490351 180.00007043 H 2 1 3 2.083319845263 121.79335541 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - 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 ... 6 Number of basis functions ... 342 Number of shells ... 110 Maximum angular momentum ... 4 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 ... 1722 # of shells in Aux-J ... 406 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 1722 # of shells in Aux-JK ... 406 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 1722 # of shells in Aux-C ... 406 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 110 => 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 ... 6105 Shell pairs after pre-screening ... 5536 Total number of primitive shell pairs ... 11405 Primitive shell pairs kept ... 8952 la=0 lb=0: 810 shell pairs la=1 lb=0: 1288 shell pairs la=1 lb=1: 538 shell pairs la=2 lb=0: 826 shell pairs la=2 lb=1: 670 shell pairs la=2 lb=2: 224 shell pairs la=3 lb=0: 394 shell pairs la=3 lb=1: 312 shell pairs la=3 lb=2: 202 shell pairs la=3 lb=3: 53 shell pairs la=4 lb=0: 84 shell pairs la=4 lb=1: 68 shell pairs la=4 lb=2: 44 shell pairs la=4 lb=3: 20 shell pairs la=4 lb=4: 3 shell pairs Checking whether 4 symmetric matrices of dimension 342 fit in memory :Max Core in MB = 4096.00 MB in use = 13.55 MB left = 4082.45 MB needed = 1.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998199432698 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.212e-05 Time for diagonalization ... 0.008 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.013 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 Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 26781 Total number of batches ... 422 Average number of points per batch ... 63 Average number of grid points per atom ... 4464 Grids setup in 0.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- 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 .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1722 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 16 Basis Dimension Dim .... 342 Nuclear Repulsion ENuc .... 32.9981994327 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 ( 0.1 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 = 15.998999959 EX = -11.338964877 EC = -0.486834323 EX+EC = -11.825799200 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 ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 21.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- 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 -78.4328569069032397 0.00e+00 1.20e-03 2.78e-02 1.67e-01 0.700 0.2 2 -78.4699350091778598 -3.71e-02 8.38e-04 1.62e-02 7.85e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -78.4831596531695652 -1.32e-02 3.30e-04 6.16e-03 2.34e-02 0.700 0.2 4 -78.4906106969447706 -7.45e-03 5.33e-04 8.90e-03 9.02e-03 0.000 0.2 5 -78.5075020700726043 -1.69e-02 1.30e-04 1.81e-03 8.07e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -78.5077348878804031 -2.33e-04 4.52e-05 4.90e-04 2.13e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -78.5077526986715668 -1.78e-05 4.14e-05 4.69e-04 5.19e-04 0.2 8 -78.5077533418999849 -6.43e-07 1.30e-05 2.82e-04 2.88e-04 0.2 9 -78.5077547483986393 -1.41e-06 6.89e-06 7.02e-05 5.99e-05 0.2 10 -78.5077548086188557 -6.02e-08 1.25e-06 1.31e-05 1.42e-05 0.2 11 -78.5077548496389710 -4.10e-08 3.43e-07 5.82e-06 4.00e-06 0.2 12 -78.5077548605065090 -1.09e-08 1.78e-07 3.43e-06 9.37e-06 0.2 13 -78.5077548306610851 2.98e-08 1.56e-07 1.95e-06 1.15e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.50775481776887 Eh -2136.30462 eV Components: Nuclear Repulsion : 32.99819943269802 Eh 897.92666 eV Electronic Energy : -111.50595425046689 Eh -3034.23127 eV One Electron Energy: -169.63696509355063 Eh -4616.05650 eV Two Electron Energy: 58.13101084308374 Eh 1581.82522 eV Virial components: Potential Energy : -156.52430866298306 Eh -4259.24297 eV Kinetic Energy : 78.01655384521420 Eh 2122.93836 eV Virial Ratio : 2.00629611214985 DFT components: N(Alpha) : 8.000002804570 electrons N(Beta) : 8.000002804570 electrons N(Total) : 16.000005609139 electrons E(X) : -11.652994030738 Eh E(C) : -0.492612732335 Eh E(XC) : -12.145606763073 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9845e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9479e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5630e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1297e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1481e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8470e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.891294 -269.1558 1 2.0000 -9.890648 -269.1382 2 2.0000 -0.687664 -18.7123 3 2.0000 -0.520271 -14.1573 4 2.0000 -0.418026 -11.3751 5 2.0000 -0.373169 -10.1544 6 2.0000 -0.311795 -8.4844 7 2.0000 -0.247771 -6.7422 8 0.0000 -0.041635 -1.1329 9 0.0000 0.001572 0.0428 10 0.0000 0.021854 0.5947 11 0.0000 0.024691 0.6719 12 0.0000 0.065173 1.7734 13 0.0000 0.069848 1.9006 14 0.0000 0.077870 2.1189 15 0.0000 0.122865 3.3433 16 0.0000 0.123133 3.3506 17 0.0000 0.127518 3.4699 18 0.0000 0.141428 3.8485 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.205001 1 C : -0.204970 2 H : 0.102284 3 H : 0.102693 4 H : 0.102309 5 H : 0.102684 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.213693 s : 3.213693 pz : 0.948259 p : 2.922490 px : 0.951760 py : 1.022471 dz2 : 0.004676 d : 0.063059 dxz : 0.011985 dyz : 0.000037 dx2y2 : 0.011856 dxy : 0.034505 f0 : 0.000748 f : 0.005320 f+1 : 0.000660 f-1 : 0.000697 f+2 : 0.000709 f-2 : 0.000007 f+3 : 0.001091 f-3 : 0.001409 g0 : 0.000013 g : 0.000439 g+1 : 0.000034 g-1 : 0.000000 g+2 : 0.000029 g-2 : 0.000030 g+3 : 0.000065 g-3 : 0.000001 g+4 : 0.000125 g-4 : 0.000142 1 C s : 3.213685 s : 3.213685 pz : 0.948278 p : 2.922482 px : 0.951787 py : 1.022417 dz2 : 0.004672 d : 0.063043 dxz : 0.011986 dyz : 0.000036 dx2y2 : 0.011875 dxy : 0.034474 f0 : 0.000748 f : 0.005320 f+1 : 0.000660 f-1 : 0.000698 f+2 : 0.000708 f-2 : 0.000007 f+3 : 0.001090 f-3 : 0.001410 g0 : 0.000013 g : 0.000439 g+1 : 0.000034 g-1 : 0.000000 g+2 : 0.000029 g-2 : 0.000030 g+3 : 0.000065 g-3 : 0.000001 g+4 : 0.000125 g-4 : 0.000142 2 H s : 0.850428 s : 0.850428 pz : 0.017632 p : 0.043529 px : 0.011567 py : 0.014330 dz2 : 0.000232 d : 0.003732 dxz : 0.000468 dyz : 0.000964 dx2y2 : 0.001288 dxy : 0.000779 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000001 f-3 : 0.000010 3 H s : 0.850091 s : 0.850091 pz : 0.017636 p : 0.043463 px : 0.011843 py : 0.013983 dz2 : 0.000233 d : 0.003726 dxz : 0.000572 dyz : 0.000859 dx2y2 : 0.001397 dxy : 0.000665 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000009 4 H s : 0.850399 s : 0.850399 pz : 0.017643 p : 0.043533 px : 0.011561 py : 0.014329 dz2 : 0.000232 d : 0.003732 dxz : 0.000467 dyz : 0.000967 dx2y2 : 0.001286 dxy : 0.000781 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000001 f-3 : 0.000010 5 H s : 0.850095 s : 0.850095 pz : 0.017630 p : 0.043468 px : 0.011852 py : 0.013986 dz2 : 0.000233 d : 0.003726 dxz : 0.000573 dyz : 0.000858 dx2y2 : 0.001398 dxy : 0.000665 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.226107 1 C : 0.226131 2 H : -0.113095 3 H : -0.113039 4 H : -0.113051 5 H : -0.113053 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.637606 s : 2.637606 pz : 0.780787 p : 2.759845 px : 1.016881 py : 0.962177 dz2 : 0.025836 d : 0.344362 dxz : 0.046061 dyz : 0.000169 dx2y2 : 0.082553 dxy : 0.189743 f0 : 0.000808 f : 0.030336 f+1 : 0.003072 f-1 : 0.002162 f+2 : 0.005848 f-2 : 0.000051 f+3 : 0.006734 f-3 : 0.011661 g0 : 0.000070 g : 0.001745 g+1 : 0.000427 g-1 : 0.000001 g+2 : 0.000270 g-2 : 0.000305 g+3 : 0.000029 g-3 : 0.000002 g+4 : 0.000161 g-4 : 0.000480 1 C s : 2.637622 s : 2.637622 pz : 0.780811 p : 2.759874 px : 1.016880 py : 0.962183 dz2 : 0.025827 d : 0.344288 dxz : 0.046051 dyz : 0.000169 dx2y2 : 0.082625 dxy : 0.189615 f0 : 0.000808 f : 0.030340 f+1 : 0.003071 f-1 : 0.002163 f+2 : 0.005851 f-2 : 0.000052 f+3 : 0.006731 f-3 : 0.011664 g0 : 0.000070 g : 0.001744 g+1 : 0.000427 g-1 : 0.000001 g+2 : 0.000270 g-2 : 0.000305 g+3 : 0.000029 g-3 : 0.000002 g+4 : 0.000160 g-4 : 0.000481 2 H s : 0.817777 s : 0.817777 pz : 0.064048 p : 0.236246 px : 0.067675 py : 0.104523 dz2 : 0.004165 d : 0.057498 dxz : 0.005114 dyz : 0.013346 dx2y2 : 0.019083 dxy : 0.015790 f0 : 0.000199 f : 0.001574 f+1 : 0.000066 f-1 : 0.000117 f+2 : 0.000059 f-2 : 0.000274 f+3 : 0.000278 f-3 : 0.000582 3 H s : 0.817724 s : 0.817724 pz : 0.064088 p : 0.236236 px : 0.071428 py : 0.100720 dz2 : 0.004179 d : 0.057504 dxz : 0.006415 dyz : 0.012046 dx2y2 : 0.020312 dxy : 0.014552 f0 : 0.000199 f : 0.001575 f+1 : 0.000073 f-1 : 0.000110 f+2 : 0.000027 f-2 : 0.000307 f+3 : 0.000287 f-3 : 0.000573 4 H s : 0.817695 s : 0.817695 pz : 0.064072 p : 0.236269 px : 0.067618 py : 0.104579 dz2 : 0.004166 d : 0.057513 dxz : 0.005087 dyz : 0.013379 dx2y2 : 0.019052 dxy : 0.015828 f0 : 0.000199 f : 0.001575 f+1 : 0.000065 f-1 : 0.000117 f+2 : 0.000060 f-2 : 0.000273 f+3 : 0.000279 f-3 : 0.000581 5 H s : 0.817804 s : 0.817804 pz : 0.064073 p : 0.236187 px : 0.071468 py : 0.100646 dz2 : 0.004178 d : 0.057487 dxz : 0.006430 dyz : 0.012027 dx2y2 : 0.020320 dxy : 0.014532 f0 : 0.000199 f : 0.001574 f+1 : 0.000073 f-1 : 0.000110 f+2 : 0.000026 f-2 : 0.000307 f+3 : 0.000287 f-3 : 0.000572 ***************************** * 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 C 6.2050 6.0000 -0.2050 3.9273 3.9273 0.0000 1 C 6.2050 6.0000 -0.2050 3.9273 3.9273 -0.0000 2 H 0.8977 1.0000 0.1023 1.0283 1.0283 -0.0000 3 H 0.8973 1.0000 0.1027 1.0280 1.0280 0.0000 4 H 0.8977 1.0000 0.1023 1.0283 1.0283 0.0000 5 H 0.8973 1.0000 0.1027 1.0281 1.0281 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9092 B( 0-C , 2-H ) : 0.9876 B( 0-C , 3-H ) : 0.9874 B( 1-C , 4-H ) : 0.9876 B( 1-C , 5-H ) : 0.9874 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.289 sec Sum of individual times .... 3.149 sec ( 95.7%) SCF preparation .... 0.498 sec ( 15.1%) Fock matrix formation .... 2.287 sec ( 69.5%) Startup .... 0.005 sec ( 0.2% of F) Split-RI-J .... 1.712 sec ( 74.9% of F) XC integration .... 0.646 sec ( 28.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.108 sec ( 16.8% of XC) Density eval. .... 0.108 sec ( 16.8% of XC) XC-Functional eval. .... 0.012 sec ( 1.8% of XC) XC-Potential eval. .... 0.233 sec ( 36.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.029 sec ( 0.9%) Total Energy calculation .... 0.015 sec ( 0.5%) Population analysis .... 0.015 sec ( 0.5%) Orbital Transformation .... 0.036 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.152 sec ( 4.6%) SOSCF solution .... 0.117 sec ( 3.5%) Finished LeanSCF after 3.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 22.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 6 Number of basis functions ... 342 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ... YES ( 4 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 4 nuclei) Geometric perturbations ... NO ( 6 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0002, -0.0004, 0.0000) 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 ... Nucleus-Orbit integrals done ( 0.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 24.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.507754817769 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 6 Number of basis functions ... 342 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.000209 -0.000414 0.000010 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 18 perturbations) Nucleus-orbit perturbations ... YES ( 9 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 9 Total number of triplet perturbations ... 21 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 342 Dimension of the CPSCF-problem ... 2672 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 9 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 4.0008e-17 ( 0.0 sec 9/ 9 done) CP-SCF equations solved in 0.0 sec Response densities calculated in 0.0 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 342 Dimension of the CPSCF-problem ... 2672 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 21 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.4021e-01 ( 0.3 sec 0/ 21 done) ITERATION 1: ||err||_max = 8.5953e-02 ( 0.2 sec 0/ 21 done) ITERATION 2: ||err||_max = 2.3604e-02 ( 0.2 sec 0/ 21 done) ITERATION 3: ||err||_max = 1.1974e-03 ( 0.3 sec 6/ 21 done) ITERATION 4: ||err||_max = 1.1557e-04 ( 0.2 sec 18/ 21 done) ITERATION 5: ||err||_max = 1.1941e-05 ( 0.0 sec 21/ 21 done) CP-SCF equations solved in 1.2 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 58.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 6 Number of basis functions ... 342 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 ... -0.000209 -0.000414 0.000010 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 ... YES ( 4 nuclei, 6 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 : -78.5077548177688698 Eh Basis : AO X Y Z Electronic contribution: -0.000590802 -0.001312338 0.000027697 Nuclear contribution : 0.000679625 0.001344790 -0.000030527 ----------------------------------------- Total Dipole Moment : 0.000088822 0.000032451 -0.000002830 ----------------------------------------- Magnitude (a.u.) : 0.000094607 Magnitude (Debye) : 0.000240472 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 4.754707 0.986096 0.816715 Rotational constants in MHz : 142542.516885 29562.420478 24484.491180 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000088 -0.000036 -0.000000 x,y,z [Debye]: 0.000223 -0.000091 -0.000001 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 6 ---- Number of nuclear pairs to calculate DSO terms: 6 Number of nuclear pairs to calculate PSO terms: 6 Number of nuclear pairs to calculate FC terms: 6 Number of nuclear pairs to calculate SD terms: 6 Number of nuclear pairs to calculate SD/FC terms: 6 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.0 sec) Processing PSO nuclear pairs ... done ( 0.0 sec) Processing SD/FC nuclear pairs ... done ( 0.0 sec) ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 3 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8752 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.5272 5.2066 0.0042 -4.0448 5.7708 -0.0382 0.0982 -0.2477 -7.0054 Paramagnetic contribution to J (Hz): 9.3124 -4.4912 -0.0345 3.5400 -3.1963 0.0109 -0.1161 0.1928 5.7736 Fermi-contact contribution to J (Hz): 3.2741 0.0000 0.0000 0.0000 3.2741 0.0000 0.0000 0.0000 3.2741 Spin-dipolar contribution to J (Hz): 0.7646 1.0112 -0.0310 -1.0303 0.5192 0.0163 -0.0103 -0.0296 -0.1495 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.2809 0.0386 0.1329 0.0386 -1.2957 0.0483 0.1329 0.0483 3.5765 Total spin-spin coupling tensor J (Hz): 1.5430 1.7652 0.0715 -1.4964 5.0720 0.0374 0.1047 -0.0361 5.4693 Diagonalized JT*J matrix: J[2,3](DSO) -8.758 4.994 -6.998 iso= -3.587 J[2,3](PSO) 8.684 -2.562 5.768 iso= 3.963 J[2,3](FC) 3.274 3.274 3.274 iso= 3.274 J[2,3](SD) 0.753 0.531 -0.150 iso= 0.378 J[2,3](SD/FC) -2.234 -1.343 3.577 iso= -0.000 --------------- --------------- --------------- --------------- J[2,3](Total) 1.719 4.895 5.471 iso= 4.028 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 4 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1249 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2064 -3.6169 -0.0379 -3.6218 -2.4130 0.0505 -0.0379 0.0504 -5.5063 Paramagnetic contribution to J (Hz): 2.3895 3.5083 0.0279 3.5112 1.4868 -0.0418 0.0278 -0.0417 5.1957 Fermi-contact contribution to J (Hz): 20.3398 0.0000 0.0000 0.0000 20.3398 0.0000 0.0000 0.0000 20.3398 Spin-dipolar contribution to J (Hz): 0.3932 0.1342 -0.0116 0.1372 0.3205 -0.0071 -0.0117 -0.0070 -0.0665 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1475 -0.6189 0.0417 -0.6189 0.7237 0.0105 0.0417 0.0105 0.4234 Total spin-spin coupling tensor J (Hz): 19.7687 -0.5932 0.0201 -0.5923 20.4577 0.0121 0.0200 0.0122 20.3861 Diagonalized JT*J matrix: J[2,4](DSO) -5.387 -5.507 0.768 iso= -3.375 J[2,4](PSO) 5.199 5.196 -1.323 iso= 3.024 J[2,4](FC) 20.340 20.340 20.340 iso= 20.340 J[2,4](SD) 0.493 -0.067 0.221 iso= 0.216 J[2,4](SD/FC) -1.218 0.424 0.793 iso= -0.000 --------------- --------------- --------------- --------------- J[2,4](Total) 19.427 20.387 20.799 iso= 20.204 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 5 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5015 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0774 -3.5971 -0.0836 3.0591 -3.9227 -0.0520 -0.1512 0.0985 -2.2299 Paramagnetic contribution to J (Hz): -2.1742 3.8294 0.0501 -3.4555 2.6995 0.0686 0.1241 -0.0962 1.7558 Fermi-contact contribution to J (Hz): 12.3911 0.0000 0.0000 0.0000 12.3911 0.0000 0.0000 0.0000 12.3911 Spin-dipolar contribution to J (Hz): 0.0882 -0.4739 -0.0006 0.4614 -0.0738 -0.0110 -0.0101 0.0099 -0.1485 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4862 0.0304 0.0141 0.0304 0.3126 -0.0020 0.0141 -0.0020 0.1730 Total spin-spin coupling tensor J (Hz): 12.8962 -0.2112 -0.0200 0.0954 11.4067 0.0036 -0.0231 0.0103 11.9414 Diagonalized JT*J matrix: J[2,5](DSO) -3.933 -2.232 3.090 iso= -1.025 J[2,5](PSO) 2.707 1.758 -2.183 iso= 0.760 J[2,5](FC) 12.391 12.391 12.391 iso= 12.391 J[2,5](SD) -0.074 -0.149 0.089 iso= -0.045 J[2,5](SD/FC) 0.314 0.173 -0.488 iso= -0.000 --------------- --------------- --------------- --------------- J[2,5](Total) 11.404 11.941 12.899 iso= 12.081 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 4 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4988 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0862 3.0628 -0.1513 -3.6046 -3.9193 0.0988 -0.0835 -0.0521 -2.2213 Paramagnetic contribution to J (Hz): -2.1820 -3.4591 0.1241 3.8349 2.6942 -0.0964 0.0500 0.0686 1.7459 Fermi-contact contribution to J (Hz): 12.4236 0.0000 0.0000 0.0000 12.4236 0.0000 0.0000 0.0000 12.4236 Spin-dipolar contribution to J (Hz): 0.0924 0.4614 -0.0102 -0.4743 -0.0711 0.0098 -0.0007 -0.0110 -0.1496 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4826 0.0314 0.0140 0.0314 0.3115 -0.0020 0.0140 -0.0020 0.1704 Total spin-spin coupling tensor J (Hz): 12.9376 0.0966 -0.0234 -0.2126 11.4389 0.0102 -0.0203 0.0036 11.9689 Diagonalized JT*J matrix: J[3,4](DSO) -3.930 -2.224 3.099 iso= -1.018 J[3,4](PSO) 2.701 1.748 -2.191 iso= 0.753 J[3,4](FC) 12.424 12.424 12.424 iso= 12.424 J[3,4](SD) -0.071 -0.150 0.093 iso= -0.043 J[3,4](SD/FC) 0.313 0.171 -0.484 iso= -0.000 --------------- --------------- --------------- --------------- J[3,4](Total) 11.437 11.968 12.940 iso= 12.115 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 5 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1259 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6542 3.5583 -0.1233 3.5557 -2.9682 -0.1062 -0.1233 -0.1063 -5.5015 Paramagnetic contribution to J (Hz): 1.8461 -3.5352 0.1117 -3.5339 2.0327 0.1121 0.1117 0.1121 5.1912 Fermi-contact contribution to J (Hz): 20.3554 0.0000 0.0000 0.0000 20.3554 0.0000 0.0000 0.0000 20.3554 Spin-dipolar contribution to J (Hz): 0.3712 -0.1409 -0.0083 -0.1394 0.3409 -0.0010 -0.0083 -0.0010 -0.0663 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.0338 0.7522 0.0249 0.7522 0.6083 -0.0185 0.0249 -0.0185 0.4251 Total spin-spin coupling tensor J (Hz): 19.8847 0.6344 0.0049 0.6345 20.3691 -0.0136 0.0050 -0.0137 20.4040 Diagonalized JT*J matrix: J[3,5](DSO) -5.399 -5.505 0.781 iso= -3.375 J[3,5](PSO) 5.208 5.195 -1.333 iso= 3.023 J[3,5](FC) 20.355 20.355 20.355 iso= 20.355 J[3,5](SD) 0.492 -0.066 0.220 iso= 0.215 J[3,5](SD/FC) -1.209 0.425 0.783 iso= -0.000 --------------- --------------- --------------- --------------- J[3,5](Total) 19.448 20.404 20.806 iso= 20.219 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 5 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8757 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.5265 5.2246 0.0039 -4.0206 5.7644 -0.0387 0.0978 -0.2481 -7.0090 Paramagnetic contribution to J (Hz): 9.3124 -4.5037 -0.0343 3.5197 -3.1927 0.0114 -0.1158 0.1931 5.7782 Fermi-contact contribution to J (Hz): 3.3245 0.0000 0.0000 0.0000 3.3245 0.0000 0.0000 0.0000 3.3245 Spin-dipolar contribution to J (Hz): 0.7627 1.0120 -0.0309 -1.0320 0.5166 0.0165 -0.0101 -0.0295 -0.1495 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.2781 0.0435 0.1326 0.0435 -1.2987 0.0486 0.1326 0.0486 3.5764 Total spin-spin coupling tensor J (Hz): 1.5949 1.7764 0.0714 -1.4895 5.1142 0.0377 0.1046 -0.0359 5.5206 Diagonalized JT*J matrix: J[4,5](DSO) -8.785 5.023 -7.009 iso= -3.590 J[4,5](PSO) 8.707 -2.586 5.778 iso= 3.966 J[4,5](FC) 3.325 3.325 3.325 iso= 3.325 J[4,5](SD) 0.751 0.529 -0.150 iso= 0.377 J[4,5](SD/FC) -2.232 -1.348 3.580 iso= -0.000 --------------- --------------- --------------- --------------- J[4,5](Total) 1.765 4.942 5.523 iso= 4.077 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 2 H 3 H 4 H 5 H 2 H 0.000 4.028 20.204 12.081 3 H 4.028 0.000 12.115 20.219 4 H 20.204 12.115 0.000 4.077 5 H 12.081 20.219 4.077 0.000 NMR spin-spin coupling calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 21.1 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 orca_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 9.368 sec (= 0.156 min) Startup calculation ... 1.313 sec (= 0.022 min) 14.0 % SCF iterations ... 4.619 sec (= 0.077 min) 49.3 % Property integrals ... 0.784 sec (= 0.013 min) 8.4 % SCF Response ... 1.948 sec (= 0.032 min) 20.8 % Property calculations ... 0.704 sec (= 0.012 min) 7.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 69 msec