diff --git a/Butadien/p_{0,0}/orca.nmrspec b/Butadien/p_{0,0}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,0}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,0}/orca_nmr.out b/Butadien/p_{0,0}/orca_nmr.out new file mode 100644 index 0000000..eb8058b --- /dev/null +++ b/Butadien/p_{0,0}/orca_nmr.out @@ -0,0 +1,1587 @@ + + ***************** + * 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 11:20:43 2026 + * Host name: algochem-pc1 + * Process ID: 13082 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- 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! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 ... 276 +Number of shells ... 84 +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 ... 1200 + # of shells in Aux-J ... 288 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 1200 + # of shells in Aux-JK ... 288 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 1200 + # of shells in Aux-C ... 288 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3503 +Total number of primitive shell pairs ... 8926 +Primitive shell pairs kept ... 7459 + la=0 lb=0: 350 shell pairs + la=1 lb=0: 824 shell pairs + la=1 lb=1: 502 shell pairs + la=2 lb=0: 416 shell pairs + la=2 lb=1: 500 shell pairs + la=2 lb=2: 134 shell pairs + la=3 lb=0: 208 shell pairs + la=3 lb=1: 244 shell pairs + la=3 lb=2: 124 shell pairs + la=3 lb=3: 34 shell pairs + la=4 lb=0: 52 shell pairs + la=4 lb=1: 64 shell pairs + la=4 lb=2: 32 shell pairs + la=4 lb=3: 16 shell pairs + la=4 lb=4: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 276 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.09 + MB left = 4084.91 + MB needed = 1.17 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.0 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 ... 6.271e-05 +Time for diagonalization ... 0.013 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.015 sec +Total time needed ... 0.033 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 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 32.5 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 .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 1200 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 16 + Basis Dimension Dim .... 276 + 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 ( 0.0 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 ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 18.3 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 -78.5619191309586427 0.00e+00 1.40e-03 2.00e-02 1.69e-01 0.700 0.2 + 2 -78.5990228499399564 -3.71e-02 1.00e-03 1.11e-02 8.34e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -78.6130639909585085 -1.40e-02 6.29e-04 7.93e-03 2.70e-02 0.700 0.3 + 4 -78.6209276142108990 -7.86e-03 1.47e-03 2.36e-02 1.43e-02 0.000 0.6 + 5 -78.6383784176178295 -1.75e-02 1.56e-04 1.51e-03 6.45e-03 0.000 0.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -78.6385451250164067 -1.67e-04 5.83e-05 7.18e-04 1.70e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -78.6385563249090609 -1.12e-05 4.85e-05 4.46e-04 4.44e-04 0.2 + 8 -78.6385571457755503 -8.21e-07 1.33e-05 1.41e-04 1.92e-04 0.3 + 9 -78.6385577149265202 -5.69e-07 9.19e-06 7.29e-05 5.73e-05 0.3 + 10 -78.6385577781730092 -6.32e-08 1.36e-06 1.23e-05 1.17e-05 0.3 + 11 -78.6385577749046405 3.27e-09 4.12e-07 5.30e-06 4.63e-06 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.63855777432781 Eh -2139.86395 eV + +Components: +Nuclear Repulsion : 32.99819943269802 Eh 897.92666 eV +Electronic Energy : -111.63675720702582 Eh -3037.79060 eV +One Electron Energy: -169.63547946570617 Eh -4616.01607 eV +Two Electron Energy: 57.99872225868035 Eh 1578.22547 eV + +Virial components: +Potential Energy : -156.77409535531751 Eh -4266.04002 eV +Kinetic Energy : 78.13553758098972 Eh 2126.17607 eV +Virial Ratio : 2.00643779013892 + +DFT components: +N(Alpha) : 8.000002540377 electrons +N(Beta) : 8.000002540377 electrons +N(Total) : 16.000005080754 electrons +E(X) : -11.798475588494 Eh +E(C) : -0.494032060997 Eh +E(XC) : -12.292507649492 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2684e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.2970e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1228e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7007e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.6284e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7673e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.994733 -271.9705 + 1 2.0000 -9.994088 -271.9530 + 2 2.0000 -0.703480 -19.1427 + 3 2.0000 -0.533932 -14.5290 + 4 2.0000 -0.425873 -11.5886 + 5 2.0000 -0.378510 -10.2998 + 6 2.0000 -0.320686 -8.7263 + 7 2.0000 -0.247083 -6.7235 + 8 0.0000 -0.033318 -0.9066 + 9 0.0000 0.008972 0.2441 + 10 0.0000 0.027758 0.7553 + 11 0.0000 0.029899 0.8136 + 12 0.0000 0.069117 1.8808 + 13 0.0000 0.072724 1.9789 + 14 0.0000 0.083071 2.2605 + 15 0.0000 0.126445 3.4408 + 16 0.0000 0.133911 3.6439 + 17 0.0000 0.135335 3.6827 + 18 0.0000 0.148346 4.0367 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.206533 + 1 C : -0.206633 + 2 H : 0.102959 + 3 H : 0.103598 + 4 H : 0.103074 + 5 H : 0.103535 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.199714 s : 3.199714 + pz : 0.948968 p : 2.938866 + px : 0.947906 + py : 1.041991 + dz2 : 0.003795 d : 0.061960 + dxz : 0.013433 + dyz : 0.000038 + dx2y2 : 0.013750 + dxy : 0.030943 + f0 : 0.000598 f : 0.005513 + f+1 : 0.000750 + f-1 : 0.000802 + f+2 : 0.000780 + f-2 : 0.000007 + f+3 : 0.001009 + f-3 : 0.001567 + g0 : 0.000016 g : 0.000481 + g+1 : 0.000064 + g-1 : 0.000000 + g+2 : 0.000047 + g-2 : 0.000026 + g+3 : 0.000065 + g-3 : 0.000001 + g+4 : 0.000123 + g-4 : 0.000140 + + 1 C s : 3.199774 s : 3.199774 + pz : 0.949043 p : 2.938913 + px : 0.947907 + py : 1.041963 + dz2 : 0.003793 d : 0.061949 + dxz : 0.013433 + dyz : 0.000037 + dx2y2 : 0.013775 + dxy : 0.030911 + f0 : 0.000598 f : 0.005514 + f+1 : 0.000749 + f-1 : 0.000802 + f+2 : 0.000780 + f-2 : 0.000007 + f+3 : 0.001009 + f-3 : 0.001568 + g0 : 0.000016 g : 0.000481 + g+1 : 0.000064 + g-1 : 0.000000 + g+2 : 0.000047 + g-2 : 0.000026 + g+3 : 0.000065 + g-3 : 0.000001 + g+4 : 0.000123 + g-4 : 0.000140 + + 2 H s : 0.847344 s : 0.847344 + pz : 0.016733 p : 0.045128 + px : 0.012319 + py : 0.016076 + dz2 : 0.000522 d : 0.004485 + dxz : 0.000405 + dyz : 0.000869 + dx2y2 : 0.001445 + dxy : 0.001244 + f0 : 0.000001 f : 0.000084 + f+1 : 0.000008 + f-1 : 0.000025 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000055 + f-3 : -0.000005 + + 3 H s : 0.846786 s : 0.846786 + pz : 0.016740 p : 0.045052 + px : 0.012817 + py : 0.015495 + dz2 : 0.000521 d : 0.004480 + dxz : 0.000497 + dyz : 0.000777 + dx2y2 : 0.001467 + dxy : 0.001217 + f0 : 0.000001 f : 0.000084 + f+1 : 0.000010 + f-1 : 0.000023 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000053 + f-3 : -0.000003 + + 4 H s : 0.847236 s : 0.847236 + pz : 0.016742 p : 0.045122 + px : 0.012302 + py : 0.016078 + dz2 : 0.000521 d : 0.004484 + dxz : 0.000403 + dyz : 0.000871 + dx2y2 : 0.001446 + dxy : 0.001243 + f0 : 0.000001 f : 0.000084 + f+1 : 0.000008 + f-1 : 0.000025 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000055 + f-3 : -0.000005 + + 5 H s : 0.846835 s : 0.846835 + pz : 0.016737 p : 0.045065 + px : 0.012835 + py : 0.015493 + dz2 : 0.000522 d : 0.004481 + dxz : 0.000498 + dyz : 0.000776 + dx2y2 : 0.001466 + dxy : 0.001219 + f0 : 0.000001 f : 0.000084 + f+1 : 0.000010 + f-1 : 0.000023 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000053 + f-3 : -0.000003 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.201640 + 1 C : 0.201634 + 2 H : -0.100854 + 3 H : -0.100791 + 4 H : -0.100811 + 5 H : -0.100817 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.586294 s : 2.586294 + pz : 0.780547 p : 2.798166 + px : 1.033012 + py : 0.984607 + dz2 : 0.029402 d : 0.374894 + dxz : 0.047858 + dyz : 0.000181 + dx2y2 : 0.093286 + dxy : 0.204167 + f0 : 0.000745 f : 0.036677 + f+1 : 0.004364 + f-1 : 0.003407 + f+2 : 0.005974 + f-2 : 0.000055 + f+3 : 0.010530 + f-3 : 0.011603 + g0 : 0.000133 g : 0.002328 + g+1 : 0.000462 + g-1 : 0.000002 + g+2 : 0.000379 + g-2 : 0.000484 + g+3 : 0.000027 + g-3 : 0.000002 + g+4 : 0.000285 + g-4 : 0.000554 + + 1 C s : 2.586313 s : 2.586313 + pz : 0.780607 p : 2.798236 + px : 1.033005 + py : 0.984625 + dz2 : 0.029392 d : 0.374811 + dxz : 0.047843 + dyz : 0.000182 + dx2y2 : 0.093371 + dxy : 0.204023 + f0 : 0.000745 f : 0.036679 + f+1 : 0.004362 + f-1 : 0.003409 + f+2 : 0.005976 + f-2 : 0.000055 + f+3 : 0.010524 + f-3 : 0.011608 + g0 : 0.000133 g : 0.002327 + g+1 : 0.000462 + g-1 : 0.000002 + g+2 : 0.000380 + g-2 : 0.000483 + g+3 : 0.000027 + g-3 : 0.000002 + g+4 : 0.000284 + g-4 : 0.000555 + + 2 H s : 0.797681 s : 0.797681 + pz : 0.063374 p : 0.240310 + px : 0.068279 + py : 0.108657 + dz2 : 0.005202 d : 0.061254 + dxz : 0.005103 + dyz : 0.013229 + dx2y2 : 0.019553 + dxy : 0.018167 + f0 : 0.000190 f : 0.001610 + f+1 : 0.000073 + f-1 : 0.000147 + f+2 : 0.000056 + f-2 : 0.000263 + f+3 : 0.000344 + f-3 : 0.000536 + + 3 H s : 0.797619 s : 0.797619 + pz : 0.063417 p : 0.240301 + px : 0.072467 + py : 0.104418 + dz2 : 0.005213 d : 0.061261 + dxz : 0.006398 + dyz : 0.011940 + dx2y2 : 0.020374 + dxy : 0.017336 + f0 : 0.000190 f : 0.001611 + f+1 : 0.000084 + f-1 : 0.000137 + f+2 : 0.000025 + f-2 : 0.000295 + f+3 : 0.000344 + f-3 : 0.000536 + + 4 H s : 0.797596 s : 0.797596 + pz : 0.063401 p : 0.240337 + px : 0.068209 + py : 0.108726 + dz2 : 0.005203 d : 0.061269 + dxz : 0.005077 + dyz : 0.013263 + dx2y2 : 0.019533 + dxy : 0.018193 + f0 : 0.000191 f : 0.001610 + f+1 : 0.000073 + f-1 : 0.000147 + f+2 : 0.000057 + f-2 : 0.000262 + f+3 : 0.000345 + f-3 : 0.000536 + + 5 H s : 0.797702 s : 0.797702 + pz : 0.063407 p : 0.240259 + px : 0.072515 + py : 0.104337 + dz2 : 0.005212 d : 0.061245 + dxz : 0.006414 + dyz : 0.011923 + dx2y2 : 0.020376 + dxy : 0.017320 + f0 : 0.000190 f : 0.001610 + f+1 : 0.000084 + f-1 : 0.000137 + f+2 : 0.000025 + f-2 : 0.000295 + f+3 : 0.000344 + f-3 : 0.000535 + + + + ***************************** + * 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 6.2065 6.0000 -0.2065 3.9140 3.9140 -0.0000 + 1 C 6.2066 6.0000 -0.2066 3.9140 3.9140 0.0000 + 2 H 0.8970 1.0000 0.1030 1.0362 1.0362 -0.0000 + 3 H 0.8964 1.0000 0.1036 1.0359 1.0359 -0.0000 + 4 H 0.8969 1.0000 0.1031 1.0361 1.0361 0.0000 + 5 H 0.8965 1.0000 0.1035 1.0359 1.0359 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8845 B( 0-C , 2-H ) : 1.0027 B( 0-C , 3-H ) : 1.0025 +B( 1-C , 4-H ) : 1.0027 B( 1-C , 5-H ) : 1.0025 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 4 sec + +Total time .... 4.144 sec +Sum of individual times .... 3.909 sec ( 94.3%) + +SCF preparation .... 0.480 sec ( 11.6%) +Fock matrix formation .... 2.856 sec ( 68.9%) + Startup .... 0.004 sec ( 0.1% of F) + Split-RI-J .... 1.303 sec ( 45.6% of F) + XC integration .... 1.698 sec ( 59.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.146 sec ( 8.6% of XC) + Density eval. .... 0.387 sec ( 22.8% of XC) + XC-Functional eval. .... 0.028 sec ( 1.7% of XC) + XC-Potential eval. .... 0.635 sec ( 37.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.040 sec ( 1.0%) +Total Energy calculation .... 0.122 sec ( 3.0%) +Population analysis .... 0.032 sec ( 0.8%) +Orbital Transformation .... 0.046 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.173 sec ( 4.2%) +SOSCF solution .... 0.159 sec ( 3.8%) +Finished LeanSCF after 4.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 6 +Number of basis functions ... 276 +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 ... YES +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 ( 6 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +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 ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.0 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 1.0 sec) + DFT XC-terms ... done ( 2.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 8 NV= 268 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.0 sec) + Recalculating density on grid ... done ( 0.1 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 0.9 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 4.8 sec) + + +Property integrals calculated in 4.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 31.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.638557774328 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 6 +Number of basis functions ... 276 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +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 ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 276 +Dimension of the CPSCF-problem ... 2144 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.6291e-02 ( 0.4 sec 0/ 3 done) + ITERATION 1: ||err||_max = 3.1637e-04 ( 0.4 sec 0/ 3 done) + ITERATION 2: ||err||_max = 5.4937e-06 ( 0.5 sec 3/ 3 done) + +CP-SCF equations solved in 1.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 21.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 6 +Number of basis functions ... 276 +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 ... YES ( 6 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 : -78.6385577743278077 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000526703 -0.001337326 0.000026510 +Nuclear contribution : 0.000679625 0.001344790 -0.000030527 + ----------------------------------------- +Total Dipole Moment : 0.000152921 0.000007464 -0.000004016 + ----------------------------------------- +Magnitude (a.u.) : 0.000153156 +Magnitude (Debye) : 0.000389292 + + + +-------------------- +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.] : 0.000153 -0.000013 -0.000000 +x,y,z [Debye]: 0.000388 -0.000034 -0.000001 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.713 -0.470 -0.612 + -0.469 256.733 -0.145 + -0.606 -0.149 241.440 + +Paramagnetic contribution to the shielding tensor (ppm): + -207.994 -4.604 2.939 + -4.446 -324.518 2.583 + 2.932 2.591 -80.220 + +Total shielding tensor (ppm): + 60.719 -5.074 2.327 + -4.914 -67.784 2.438 + 2.325 2.441 161.220 + + + Diagonalized sT*s matrix: + + sDSO 268.744 256.718 241.425 iso= 255.629 + sPSO -207.896 -324.708 -80.128 iso= -204.244 + --------------- --------------- --------------- + Total 60.848 -67.990 161.298 iso= 51.385 + + Orientation: + X 0.9993575 -0.0278065 0.0226146 + Y -0.0280417 -0.9995552 0.0101506 + Z -0.0223223 0.0107782 0.9996927 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.715 -0.470 -0.612 + -0.478 256.731 -0.145 + -0.606 -0.149 241.447 + +Paramagnetic contribution to the shielding tensor (ppm): + -207.932 -4.467 2.936 + -4.551 -324.517 2.586 + 2.931 2.588 -80.225 + +Total shielding tensor (ppm): + 60.783 -4.937 2.324 + -5.029 -67.786 2.441 + 2.325 2.438 161.222 + + + Diagonalized sT*s matrix: + + sDSO 268.746 256.715 241.432 iso= 255.631 + sPSO -207.825 -324.716 -80.132 iso= -204.225 + --------------- --------------- --------------- + Total 60.921 -68.002 161.299 iso= 51.406 + + Orientation: + X 0.9987134 -0.0453898 0.0226144 + Y -0.0456284 -0.9989069 0.0101505 + Z -0.0221289 0.0111693 0.9996927 + + -------------- + Nucleus 2H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.343 -6.855 -0.109 + -7.136 35.977 0.035 + -0.104 0.027 23.469 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.944 5.480 0.056 + 7.629 -12.881 -0.022 + 0.033 0.028 2.006 + +Total shielding tensor (ppm): + 28.399 -1.375 -0.052 + 0.494 23.095 0.013 + -0.071 0.055 25.476 + + + Diagonalized sT*s matrix: + + sDSO 34.534 23.467 32.787 iso= 30.263 + sPSO -11.474 2.007 -4.352 iso= -4.606 + --------------- --------------- --------------- + Total 23.061 25.475 28.435 iso= 25.657 + + Orientation: + X 0.1000994 -0.0226291 -0.9947201 + Y 0.9949002 -0.0101774 0.1003491 + Z -0.0123945 -0.9996921 0.0214949 + + -------------- + Nucleus 3H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.418 7.123 -0.275 + 7.400 34.886 -0.284 + -0.278 -0.277 23.476 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.995 -6.171 0.198 + -8.302 -11.831 0.329 + 0.221 0.280 1.992 + +Total shielding tensor (ppm): + 28.423 0.952 -0.077 + -0.903 23.055 0.045 + -0.057 0.003 25.468 + + + Diagonalized sT*s matrix: + + sDSO 34.559 23.467 32.754 iso= 30.260 + sPSO -11.503 2.000 -4.331 iso= -4.611 + --------------- --------------- --------------- + Total 23.056 25.467 28.423 iso= 25.649 + + Orientation: + X -0.0227367 -0.0225642 -0.9994868 + Y 0.9996961 -0.0100408 -0.0225148 + Z -0.0095276 -0.9996950 0.0227856 + + -------------- + Nucleus 4H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.325 -6.849 -0.108 + -7.129 35.997 0.034 + -0.104 0.027 23.471 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.918 5.472 0.056 + 7.612 -12.904 -0.021 + 0.033 0.029 1.997 + +Total shielding tensor (ppm): + 28.407 -1.377 -0.053 + 0.483 23.093 0.013 + -0.071 0.055 25.468 + + + Diagonalized sT*s matrix: + + sDSO 34.541 23.469 32.782 iso= 30.264 + sPSO -11.485 1.998 -4.338 iso= -4.608 + --------------- --------------- --------------- + Total 23.057 25.467 28.444 iso= 25.656 + + Orientation: + X 0.1010546 -0.0226285 -0.9946235 + Y 0.9948034 -0.0101763 0.1013044 + Z -0.0124139 -0.9996921 0.0214825 + + -------------- + Nucleus 5H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.427 7.124 -0.275 + 7.402 34.869 -0.284 + -0.278 -0.277 23.468 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.010 -6.165 0.199 + -8.311 -11.818 0.329 + 0.221 0.280 2.003 + +Total shielding tensor (ppm): + 28.417 0.959 -0.077 + -0.909 23.051 0.045 + -0.057 0.002 25.470 + + + Diagonalized sT*s matrix: + + sDSO 34.540 23.458 32.765 iso= 30.254 + sPSO -11.488 2.011 -4.349 iso= -4.608 + --------------- --------------- --------------- + Total 23.052 25.469 28.417 iso= 25.646 + + Orientation: + X -0.0228903 -0.0225628 -0.9994833 + Y 0.9996926 -0.0100414 -0.0226685 + Z -0.0095247 -0.9996950 0.0227857 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 51.385 164.869 + 1 C 51.406 164.840 + 2 H 25.657 4.168 + 3 H 25.649 4.162 + 4 H 25.656 4.182 + 5 H 25.646 4.156 + + +NMR shielding tensor and spin rotation calculation done in 0.2 sec + +Maximum memory used throughout the entire PROP-calculation: 20.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.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. 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 + 3. 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 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. 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 ... 15.044 sec (= 0.251 min) +Startup calculation ... 1.207 sec (= 0.020 min) 8.0 % +SCF iterations ... 5.239 sec (= 0.087 min) 34.8 % +Property integrals ... 5.562 sec (= 0.093 min) 37.0 % +SCF Response ... 2.072 sec (= 0.035 min) 13.8 % +Property calculations ... 0.963 sec (= 0.016 min) 6.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 797 msec diff --git a/Butadien/p_{0,0}/orca_opt.out b/Butadien/p_{0,0}/orca_opt.out new file mode 100644 index 0000000..560ac15 --- /dev/null +++ b/Butadien/p_{0,0}/orca_opt.out @@ -0,0 +1,3531 @@ + + ***************** + * 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 11:20:10 2026 + * Host name: algochem-pc1 + * Process ID: 11788 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.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). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 15 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3327 0.771044 + 2. B(H 2,C 0) 1.0758 0.379370 + 3. B(H 3,C 0) 1.0868 0.364407 + 4. B(H 4,C 1) 1.0926 0.356691 + 5. B(H 5,C 1) 1.1054 0.340252 + 6. A(H 2,C 0,H 3) 117.9073 0.293785 + 7. A(C 1,C 0,H 2) 124.1292 0.369550 + 8. A(C 1,C 0,H 3) 117.9635 0.367006 + 9. A(H 4,C 1,H 5) 119.9971 0.287837 + 10. A(C 0,C 1,H 5) 118.5105 0.362724 + 11. A(C 0,C 1,H 4) 121.4924 0.365663 + 12. D(H 4,C 1,C 0,H 3) -0.0000 0.042631 + 13. D(H 5,C 1,C 0,H 2) -0.0004 0.042631 + 14. D(H 5,C 1,C 0,H 3) 179.9996 0.042631 + 15. D(H 4,C 1,C 0,H 2) 180.0000 0.042631 + ----------------------------------------------------------------- + +Number of atoms .... 6 +Number of degrees of freedom .... 15 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.662086 -0.047244 -0.014495 + C -0.667632 0.037700 0.014720 + H 1.207765 -0.974386 -0.017417 + H 1.231467 0.878155 -0.036778 + H -1.177933 1.003796 0.016446 + H -1.255753 -0.898022 0.037525 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.251161 -0.089278 -0.027392 + 1 C 6.0000 0 12.011 -1.261642 0.071243 0.027817 + 2 H 1.0000 0 1.008 2.282345 -1.841323 -0.032913 + 3 H 1.0000 0 1.008 2.327135 1.659472 -0.069500 + 4 H 1.0000 0 1.008 -2.225971 1.896900 0.031078 + 5 H 1.0000 0 1.008 -2.373029 -1.697016 0.070912 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.332748648052 0.00000000 0.00000000 + H 1 2 0 1.075809647330 124.12918074 0.00000000 + H 1 2 3 1.086763343351 117.96352474 179.99999408 + H 2 1 3 1.092589388056 121.49244017 179.99999481 + H 2 1 3 1.105432964928 118.51046179 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.518529950172 0.00000000 0.00000000 + H 1 2 0 2.032985605685 124.12918074 0.00000000 + H 1 2 3 2.053685091318 117.96352474 179.99999408 + H 2 1 3 2.064694720255 121.49244017 179.99999481 + H 2 1 3 2.088965563123 118.51046179 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +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 : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +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 + + + ************************************************************ + * 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 937 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.57 + MB left = 4092.43 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.315705403329 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.916e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.014 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 ... 25294 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4216 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 8.8 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 .... 142 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 16 + Basis Dimension Dim .... 48 + Nuclear Repulsion ENuc .... 33.3157054033 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 ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 15.999203710 + EX = -11.349937741 + EC = -0.488229039 + EX+EC = -11.838166780 +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.en.tmp) **** +Finished Guess after 0.8 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 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 -78.3457498974974555 0.00e+00 1.77e-02 6.09e-02 1.48e-01 0.700 0.7 + 2 -78.3769030822282389 -3.12e-02 1.29e-02 3.69e-02 7.44e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -78.3886610397886727 -1.18e-02 5.05e-03 1.04e-02 2.46e-02 0.700 0.0 + 4 -78.3953132389439702 -6.65e-03 7.52e-03 1.72e-02 1.01e-02 0.000 0.3 + 5 -78.4099832440476519 -1.47e-02 1.85e-03 4.10e-03 5.95e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -78.4100952087593157 -1.12e-04 6.55e-04 1.45e-03 1.46e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -78.4101019168860205 -6.71e-06 4.48e-04 1.32e-03 2.33e-04 0.1 + 8 -78.4101001997742344 1.72e-06 2.16e-04 1.05e-03 7.25e-04 0.1 + 9 -78.4101026232017375 -2.42e-06 1.39e-04 3.48e-04 9.49e-05 0.0 + 10 -78.4101025321174916 9.11e-08 7.38e-05 1.77e-04 1.52e-04 0.0 + 11 -78.4101027259507930 -1.94e-07 5.52e-06 1.41e-05 4.49e-06 0.0 + 12 -78.4101027260303454 -7.96e-11 1.80e-06 5.12e-06 2.18e-06 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41010272638491 Eh -2133.64737 eV + +Components: +Nuclear Repulsion : 33.31570540332886 Eh 906.56643 eV +Electronic Energy : -111.72580812971376 Eh -3040.21380 eV +One Electron Energy: -170.12263823999871 Eh -4629.27233 eV +Two Electron Energy: 58.39683011028495 Eh 1589.05853 eV + +Virial components: +Potential Energy : -155.89273186973878 Eh -4242.05690 eV +Kinetic Energy : 77.48262914335386 Eh 2108.40953 eV +Virial Ratio : 2.01197008404703 + +DFT components: +N(Alpha) : 7.999997584523 electrons +N(Beta) : 7.999997584523 electrons +N(Total) : 15.999995169046 electrons +E(X) : -11.649435197027 Eh +E(C) : -0.500548872027 Eh +E(XC) : -12.149984069055 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.9552e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.1176e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4622e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1795e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3688e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.897722 -269.3307 + 1 2.0000 -9.894303 -269.2377 + 2 2.0000 -0.679055 -18.4780 + 3 2.0000 -0.510288 -13.8856 + 4 2.0000 -0.419064 -11.4033 + 5 2.0000 -0.365512 -9.9461 + 6 2.0000 -0.309032 -8.4092 + 7 2.0000 -0.242582 -6.6010 + 8 0.0000 -0.026433 -0.7193 + 9 0.0000 0.061858 1.6832 + 10 0.0000 0.081752 2.2246 + 11 0.0000 0.097494 2.6529 + 12 0.0000 0.167344 4.5537 + 13 0.0000 0.290099 7.8940 + 14 0.0000 0.367767 10.0075 + 15 0.0000 0.404428 11.0051 + 16 0.0000 0.408945 11.1280 + 17 0.0000 0.453461 12.3393 + 18 0.0000 0.507440 13.8081 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.070110 + 1 C : -0.078231 + 2 H : 0.034410 + 3 H : 0.034124 + 4 H : 0.039691 + 5 H : 0.040116 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.130380 s : 3.130380 + pz : 0.985638 p : 2.915363 + px : 0.985793 + py : 0.943931 + dz2 : 0.001359 d : 0.024367 + dxz : 0.004655 + dyz : 0.000028 + dx2y2 : 0.006372 + dxy : 0.011953 + + 1 C s : 3.142840 s : 3.142840 + pz : 0.984862 p : 2.911247 + px : 0.988190 + py : 0.938195 + dz2 : 0.001406 d : 0.024143 + dxz : 0.004762 + dyz : 0.000023 + dx2y2 : 0.006700 + dxy : 0.011252 + + 2 H s : 0.941372 s : 0.941372 + pz : 0.005141 p : 0.024218 + px : 0.007029 + py : 0.012048 + + 3 H s : 0.941967 s : 0.941967 + pz : 0.005097 p : 0.023909 + px : 0.007311 + py : 0.011502 + + 4 H s : 0.936968 s : 0.936968 + pz : 0.004980 p : 0.023341 + px : 0.006460 + py : 0.011901 + + 5 H s : 0.937021 s : 0.937021 + pz : 0.004831 p : 0.022863 + px : 0.007055 + py : 0.010977 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.052427 + 1 C : -0.055810 + 2 H : 0.024058 + 3 H : 0.025622 + 4 H : 0.028890 + 5 H : 0.029667 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.889579 s : 2.889579 + pz : 0.960805 p : 3.095238 + px : 1.086927 + py : 1.047507 + dz2 : 0.004398 d : 0.067610 + dxz : 0.009704 + dyz : 0.000060 + dx2y2 : 0.020476 + dxy : 0.032972 + + 1 C s : 2.899225 s : 2.899225 + pz : 0.961895 p : 3.090330 + px : 1.087647 + py : 1.040788 + dz2 : 0.004255 d : 0.066255 + dxz : 0.009658 + dyz : 0.000057 + dx2y2 : 0.020939 + dxy : 0.031346 + + 2 H s : 0.905589 s : 0.905589 + pz : 0.015127 p : 0.070353 + px : 0.019119 + py : 0.036106 + + 3 H s : 0.905947 s : 0.905947 + pz : 0.014844 p : 0.068431 + px : 0.019117 + py : 0.034470 + + 4 H s : 0.903539 s : 0.903539 + pz : 0.014312 p : 0.067571 + px : 0.016982 + py : 0.036276 + + 5 H s : 0.904853 s : 0.904853 + pz : 0.013749 p : 0.065480 + px : 0.018384 + py : 0.033348 + + + + ***************************** + * 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 6.0701 6.0000 -0.0701 4.0218 4.0218 -0.0000 + 1 C 6.0782 6.0000 -0.0782 4.0151 4.0151 -0.0000 + 2 H 0.9656 1.0000 0.0344 0.9743 0.9743 0.0000 + 3 H 0.9659 1.0000 0.0341 0.9740 0.9740 0.0000 + 4 H 0.9603 1.0000 0.0397 0.9733 0.9733 0.0000 + 5 H 0.9599 1.0000 0.0401 0.9740 0.9740 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0882 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9572 +B( 1-C , 4-H ) : 0.9556 B( 1-C , 5-H ) : 0.9564 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.582 sec +Sum of individual times .... 2.462 sec ( 95.4%) + +SCF preparation .... 0.524 sec ( 20.3%) +Fock matrix formation .... 1.240 sec ( 48.0%) + Startup .... 0.020 sec ( 1.6% of F) + Split-RI-J .... 0.205 sec ( 16.5% of F) + XC integration .... 0.740 sec ( 59.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.037 sec ( 5.1% of XC) + Density eval. .... 0.013 sec ( 1.7% of XC) + XC-Functional eval. .... 0.029 sec ( 4.0% of XC) + XC-Potential eval. .... 0.017 sec ( 2.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.071 sec ( 2.7%) +Total Energy calculation .... 0.120 sec ( 4.7%) +Population analysis .... 0.004 sec ( 0.2%) +Orbital Transformation .... 0.004 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.425 sec ( 16.5%) +SOSCF solution .... 0.074 sec ( 2.9%) +Finished LeanSCF after 2.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.001908103 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.412010829727 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000048234 -0.000001818 -0.000001073 + 2 C : -0.000047064 0.000003136 0.000001033 + 3 H : 0.000007075 0.000002718 -0.000000188 + 4 H : 0.000005388 -0.000004992 -0.000000071 + 5 H : -0.000007186 -0.000003520 0.000000198 + 6 H : -0.000006448 0.000004477 0.000000100 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0000692389 +RMS gradient ... 0.0000163198 +MAX gradient ... 0.0000482344 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005110939 -0.016425929 0.000047561 + 2 C : 0.003417885 0.015825744 -0.000233931 + 3 H : -0.007745806 0.015904391 0.000013993 + 4 H : -0.010505459 -0.007134908 0.000311114 + 5 H : 0.004992769 -0.003445216 -0.000078096 + 6 H : 0.004729672 -0.004724082 -0.000060641 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000038750 0.0000023825 -0.0000038202 + +Norm of the Cartesian gradient ... 0.0333756715 +RMS gradient ... 0.0078667212 +MAX gradient ... 0.0164259294 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.126 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.004 sec ( 2.9%) +RI-J Coulomb gradient .... 0.050 sec ( 40.1%) +XC gradient .... 0.029 sec ( 23.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 15 +Current Energy .... -78.412010830 Eh +Current gradient norm .... 0.033375672 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997369590 +Lowest eigenvalues of augmented Hessian: + -0.002038247 0.042630680 0.042630680 0.042630680 0.313472071 +Length of the computed step .... 0.072674966 +The final length of the internal step .... 0.072674966 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0187645955 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0194662684 RMS(Int)= 1.6224173724 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0074437947 0.0001000000 NO + MAX gradient 0.0176355595 0.0003000000 NO + RMS step 0.0187645955 0.0020000000 NO + MAX step 0.0462380196 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0245 Max(Angles) 1.28 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3327 -0.012631 0.0086 1.3414 + 2. B(H 2,C 0) 1.0758 -0.017636 0.0245 1.1003 + 3. B(H 3,C 0) 1.0868 -0.011586 0.0167 1.1035 + 4. B(H 4,C 1) 1.0926 -0.005378 0.0079 1.1005 + 5. B(H 5,C 1) 1.1054 0.001481 -0.0023 1.1031 + 6. A(H 2,C 0,H 3) 117.91 0.002623 -0.47 117.44 + 7. A(C 1,C 0,H 2) 124.13 0.005453 -0.81 123.32 + 8. A(C 1,C 0,H 3) 117.96 -0.008076 1.28 119.25 + 9. A(H 4,C 1,H 5) 120.00 0.006471 -1.18 118.82 + 10. A(C 0,C 1,H 5) 118.51 -0.007148 1.20 119.71 + 11. A(C 0,C 1,H 4) 121.49 0.000677 -0.03 121.47 + 12. D(H 4,C 1,C 0,H 3) -0.00 0.000002 -0.00 -0.00 + 13. D(H 5,C 1,C 0,H 2) -0.00 -0.000002 0.00 0.00 + 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 15. D(H 4,C 1,C 0,H 2) 180.00 0.000000 -0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.989 %) +Internal coordinates : 0.000 s ( 3.134 %) +B/P matrices and projection : 0.000 s (23.362 %) +Hessian update/contruction : 0.000 s (15.954 %) +Making the step : 0.000 s (21.652 %) +Converting the step to Cartesian: 0.000 s ( 5.698 %) +Storing new data : 0.000 s ( 4.558 %) +Checking convergence : 0.000 s ( 3.989 %) +Final printing : 0.000 s (17.094 %) +Total time : 0.000 s + +Time for energy+gradient : 5.343 s +Time for complete geometry iter : 5.922 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.665639 -0.040083 -0.014641 + C -0.673464 0.032503 0.014894 + H 1.219432 -0.990828 -0.017517 + H 1.255722 0.892108 -0.037468 + H -1.196393 1.000848 0.016895 + H -1.270935 -0.894549 0.037838 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.257876 -0.075746 -0.027667 + 1 C 6.0000 0 12.011 -1.272663 0.061421 0.028145 + 2 H 1.0000 0 1.008 2.304393 -1.872394 -0.033103 + 3 H 1.0000 0 1.008 2.372970 1.685841 -0.070804 + 4 H 1.0000 0 1.008 -2.260855 1.891330 0.031927 + 5 H 1.0000 0 1.008 -2.401720 -1.690454 0.071504 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.341394350907 0.00000000 0.00000000 + H 1 2 0 1.100277753591 123.31743894 0.00000000 + H 1 2 3 1.103494229201 119.24663732 179.99794521 + H 2 1 3 1.100523433989 121.46686077 179.99991991 + H 2 1 3 1.103142794204 119.71370697 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.534867960802 0.00000000 0.00000000 + H 1 2 0 2.079223625533 123.31743894 0.00000000 + H 1 2 3 2.085301883553 119.24663732 179.99794521 + H 2 1 3 2.079687894202 121.46686077 179.99991991 + H 2 1 3 2.084637767653 119.71370697 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 935 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.59 + MB left = 4092.41 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.021832019733 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.085e-03 +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 ... 0.000 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 ... 25303 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4217 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -78.4111389502265013 0.00e+00 8.25e-04 2.25e-03 6.97e-03 0.700 0.6 + 2 -78.4111965811958385 -5.76e-05 6.95e-04 1.88e-03 4.43e-03 0.700 0.6 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -78.4112340370501784 -3.75e-05 1.66e-03 4.48e-03 2.76e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 4 -78.4113147500502237 -8.07e-05 5.80e-04 2.51e-03 5.15e-04 0.0 + 5 -78.4113060262307897 8.72e-06 4.25e-04 1.98e-03 1.59e-03 0.1 + 6 -78.4113165813233763 -1.06e-05 9.64e-05 3.21e-04 8.17e-05 0.0 + 7 -78.4113165419731786 3.94e-08 5.16e-05 1.65e-04 1.14e-04 0.0 + 8 -78.4113166588796844 -1.17e-07 1.00e-05 2.82e-05 6.75e-06 0.5 + 9 -78.4113166596031306 -7.23e-10 3.96e-06 1.13e-05 4.72e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41131665983502 Eh -2133.68040 eV + +Components: +Nuclear Repulsion : 33.02183201973310 Eh 898.56973 eV +Electronic Energy : -111.43314867956812 Eh -3032.25013 eV +One Electron Energy: -169.55969573777256 Eh -4613.95389 eV +Two Electron Energy: 58.12654705820443 Eh 1581.70376 eV + +Virial components: +Potential Energy : -155.80987962339762 Eh -4239.80237 eV +Kinetic Energy : 77.39856296356260 Eh 2106.12197 eV +Virial Ratio : 2.01308491601775 + +DFT components: +N(Alpha) : 7.999997488679 electrons +N(Beta) : 7.999997488679 electrons +N(Total) : 15.999994977358 electrons +E(X) : -11.628443779831 Eh +E(C) : -0.499468053240 Eh +E(XC) : -12.127911833071 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.2345e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1311e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9573e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7608e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.7239e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.2667e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.001906541 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.413223200530 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000048951 -0.000001823 -0.000001089 + 2 C : -0.000048930 0.000002839 0.000001078 + 3 H : 0.000008276 0.000002245 -0.000000210 + 4 H : 0.000006917 -0.000004171 -0.000000114 + 5 H : -0.000007933 -0.000003036 0.000000210 + 6 H : -0.000007281 0.000003946 0.000000124 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0000713003 +RMS gradient ... 0.0000168057 +MAX gradient ... 0.0000489512 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001214792 -0.008317552 0.000055277 + 2 C : -0.003757292 0.007328231 0.000011900 + 3 H : 0.000372796 0.001062112 -0.000019497 + 4 H : -0.002823441 0.001908533 0.000045083 + 5 H : 0.001740080 0.000432435 -0.000043284 + 6 H : 0.003253065 -0.002413759 -0.000049479 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000035330 0.0000032432 -0.0000041233 + +Norm of the Cartesian gradient ... 0.0130764084 +RMS gradient ... 0.0030821390 +MAX gradient ... 0.0083175515 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.307 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.017 sec ( 5.6%) +RI-J Coulomb gradient .... 0.148 sec ( 48.0%) +XC gradient .... 0.097 sec ( 31.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 15 +Current Energy .... -78.413223201 Eh +Current gradient norm .... 0.013076408 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999264131 +Lowest eigenvalues of augmented Hessian: + -0.000341397 0.042630677 0.042630680 0.042630680 0.222887863 +Length of the computed step .... 0.038384419 +The final length of the internal step .... 0.038384419 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0099108144 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0101510704 RMS(Int)= 2.2943146537 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000170950 +Previously predicted energy change .... -0.001024506 +Actually observed energy change .... -0.001212371 +Ratio of predicted to observed change .... 1.183370873 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012123708 0.0000050000 NO + RMS gradient 0.0023334273 0.0001000000 NO + MAX gradient 0.0053306433 0.0003000000 NO + RMS step 0.0099108144 0.0020000000 NO + MAX step 0.0211968748 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0041 Max(Angles) 1.21 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3414 -0.000946 0.0018 1.3432 + 2. B(H 2,C 0) 1.1003 -0.000730 0.0041 1.1044 + 3. B(H 3,C 0) 1.1035 0.000102 0.0017 1.1052 + 4. B(H 4,C 1) 1.1005 -0.000447 0.0017 1.1023 + 5. B(H 5,C 1) 1.1031 0.000266 -0.0008 1.1024 + 6. A(H 2,C 0,H 3) 117.44 0.001774 -0.46 116.98 + 7. A(C 1,C 0,H 2) 123.32 0.003557 -0.76 122.56 + 8. A(C 1,C 0,H 3) 119.25 -0.005331 1.21 120.46 + 9. A(H 4,C 1,H 5) 118.82 0.004013 -1.06 117.76 + 10. A(C 0,C 1,H 5) 119.71 -0.004414 1.07 120.79 + 11. A(C 0,C 1,H 4) 121.47 0.000401 -0.02 121.45 + 12. D(H 4,C 1,C 0,H 3) -0.00 0.000001 -0.00 -0.00 + 13. D(H 5,C 1,C 0,H 2) 0.00 -0.000001 0.00 0.00 + 14. D(H 5,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 + 15. D(H 4,C 1,C 0,H 2) 180.00 -0.000000 0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.609 %) +Internal coordinates : 0.000 s ( 2.972 %) +B/P matrices and projection : 0.000 s (23.142 %) +Hessian update/contruction : 0.000 s (27.601 %) +Making the step : 0.000 s (12.314 %) +Converting the step to Cartesian: 0.000 s ( 4.034 %) +Storing new data : 0.000 s ( 4.246 %) +Checking convergence : 0.000 s ( 5.732 %) +Final printing : 0.000 s (16.348 %) +Total time : 0.000 s + +Time for energy+gradient : 6.115 s +Time for complete geometry iter : 6.752 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.668072 -0.033194 -0.014759 + C -0.673392 0.028357 0.014930 + H 1.219193 -0.990196 -0.017520 + H 1.271070 0.892752 -0.037824 + H -1.204853 0.994028 0.017157 + H -1.280089 -0.891747 0.038017 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.262473 -0.062728 -0.027891 + 1 C 6.0000 0 12.011 -1.272526 0.053586 0.028214 + 2 H 1.0000 0 1.008 2.303940 -1.871198 -0.033109 + 3 H 1.0000 0 1.008 2.401973 1.687056 -0.071477 + 4 H 1.0000 0 1.008 -2.276842 1.878440 0.032421 + 5 H 1.0000 0 1.008 -2.419018 -1.685158 0.071843 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343203438319 0.00000000 0.00000000 + H 1 2 0 1.104351768939 122.55868875 0.00000000 + H 1 2 3 1.105221380547 120.46112875 179.99632266 + H 2 1 3 1.102259905827 121.44780538 180.00018859 + H 2 1 3 1.102363663141 120.78799948 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.538286640564 0.00000000 0.00000000 + H 1 2 0 2.086922398807 122.55868875 0.00000000 + H 1 2 3 2.088565726588 120.46112875 179.99632266 + H 2 1 3 2.082969350414 121.44780538 180.00018859 + H 2 1 3 2.083165423323 120.78799948 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 935 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.59 + MB left = 4092.41 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.962356131826 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.135e-03 +Time for diagonalization ... 0.015 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.030 sec +Total time needed ... 0.069 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 ... 25303 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4217 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -78.4115261942569930 0.00e+00 1.17e-03 2.77e-03 3.24e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -78.4115554929318535 -2.93e-05 4.15e-04 1.33e-03 3.38e-04 0.0 + 3 -78.4115564267814591 -9.34e-07 2.34e-04 8.58e-04 3.51e-04 0.0 + 4 -78.4115565440968396 -1.17e-07 1.85e-04 5.40e-04 3.24e-04 0.0 + 5 -78.4115570401217212 -4.96e-07 8.77e-05 2.62e-04 1.20e-04 0.0 + 6 -78.4115571016911872 -6.16e-08 5.44e-05 1.59e-04 7.60e-05 0.1 + 7 -78.4115571660500166 -6.44e-08 6.67e-06 2.37e-05 5.09e-06 0.1 + 8 -78.4115571664371203 -3.87e-10 9.14e-07 2.96e-06 7.34e-07 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41155716661066 Eh -2133.68695 eV + +Components: +Nuclear Repulsion : 32.96235613182566 Eh 896.95131 eV +Electronic Energy : -111.37391329843632 Eh -3030.63826 eV +One Electron Energy: -169.44345473963367 Eh -4610.79081 eV +Two Electron Energy: 58.06954144119734 Eh 1580.15256 eV + +Virial components: +Potential Energy : -155.79559341601754 Eh -4239.41362 eV +Kinetic Energy : 77.38403624940689 Eh 2105.72668 eV +Virial Ratio : 2.01327820267596 + +DFT components: +N(Alpha) : 7.999997578120 electrons +N(Beta) : 7.999997578120 electrons +N(Total) : 15.999995156241 electrons +E(X) : -11.624970333448 Eh +E(C) : -0.499259388362 Eh +E(XC) : -12.124229721810 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.8710e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9556e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.1412e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7170e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.3397e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.9162e-07 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.001905846 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.413463012868 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000049464 -0.000001812 -0.000001101 + 2 C : -0.000049600 0.000002446 0.000001097 + 3 H : 0.000008363 0.000002344 -0.000000213 + 4 H : 0.000007523 -0.000003683 -0.000000132 + 5 H : -0.000008077 -0.000002859 0.000000211 + 6 H : -0.000007673 0.000003564 0.000000137 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0000721747 +RMS gradient ... 0.0000170117 +MAX gradient ... 0.0000495999 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001347836 -0.003714260 0.000007320 + 2 C : -0.004389008 0.002922355 0.000069644 + 3 H : 0.001185134 -0.001122669 -0.000016239 + 4 H : -0.000591812 0.002185340 -0.000008877 + 5 H : 0.000751701 0.000733457 -0.000023713 + 6 H : 0.001696150 -0.001004222 -0.000028135 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000029050 0.0000039336 -0.0000040612 + +Norm of the Cartesian gradient ... 0.0074967876 +RMS gradient ... 0.0017670098 +MAX gradient ... 0.0043890085 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.153 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.005 sec ( 3.2%) +RI-J Coulomb gradient .... 0.070 sec ( 46.0%) +XC gradient .... 0.040 sec ( 26.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 15 +Current Energy .... -78.413463013 Eh +Current gradient norm .... 0.007496788 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999439084 +Lowest eigenvalues of augmented Hessian: + -0.000156143 0.042630679 0.042630680 0.042630680 0.125631111 +Length of the computed step .... 0.033507864 +The final length of the internal step .... 0.033507864 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0086516932 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0083521196 RMS(Int)= 0.0086527031 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000078159 +Previously predicted energy change .... -0.000170950 +Actually observed energy change .... -0.000239812 +Ratio of predicted to observed change .... 1.402823560 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002398123 0.0000050000 NO + RMS gradient 0.0013830795 0.0001000000 NO + MAX gradient 0.0026766094 0.0003000000 NO + RMS step 0.0086516932 0.0020000000 NO + MAX step 0.0191091343 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 1.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3432 0.002061 -0.0011 1.3421 + 2. B(H 2,C 0) 1.1044 0.001564 -0.0002 1.1041 + 3. B(H 3,C 0) 1.1052 0.001508 -0.0015 1.1037 + 4. B(H 4,C 1) 1.1023 0.000280 0.0005 1.1028 + 5. B(H 5,C 1) 1.1024 -0.000096 -0.0001 1.1022 + 6. A(H 2,C 0,H 3) 116.98 0.000851 -0.40 116.58 + 7. A(C 1,C 0,H 2) 122.56 0.001826 -0.70 121.86 + 8. A(C 1,C 0,H 3) 120.46 -0.002677 1.09 121.56 + 9. A(H 4,C 1,H 5) 117.76 0.002070 -0.97 116.79 + 10. A(C 0,C 1,H 5) 120.79 -0.002032 0.92 121.71 + 11. A(C 0,C 1,H 4) 121.45 -0.000038 0.05 121.50 + 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 -0.00 -0.00 + 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 0.00 0.00 + 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.366 %) +Internal coordinates : 0.000 s ( 2.970 %) +B/P matrices and projection : 0.000 s (26.733 %) +Hessian update/contruction : 0.000 s (20.990 %) +Making the step : 0.000 s (17.624 %) +Converting the step to Cartesian: 0.000 s ( 3.564 %) +Storing new data : 0.000 s ( 3.960 %) +Checking convergence : 0.000 s ( 4.752 %) +Final printing : 0.000 s (15.842 %) +Total time : 0.001 s + +Time for energy+gradient : 4.191 s +Time for complete geometry iter : 4.761 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.669527 -0.026851 -0.014855 + C -0.671248 0.025123 0.014913 + H 1.215702 -0.986421 -0.017480 + H 1.282741 0.890508 -0.038065 + H -1.210590 0.986986 0.017358 + H -1.286133 -0.889346 0.038130 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.265223 -0.050741 -0.028073 + 1 C 6.0000 0 12.011 -1.268474 0.047476 0.028182 + 2 H 1.0000 0 1.008 2.297344 -1.864065 -0.033033 + 3 H 1.0000 0 1.008 2.424030 1.682815 -0.071933 + 4 H 1.0000 0 1.008 -2.287683 1.865133 0.032803 + 5 H 1.0000 0 1.008 -2.430439 -1.680621 0.072056 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.342112165195 0.00000000 0.00000000 + H 1 2 0 1.104122962330 121.86260105 0.00000000 + H 1 2 3 1.103683352390 121.55600151 179.99600138 + H 2 1 3 1.102758259016 121.49501326 180.00010412 + H 2 1 3 1.102214786211 121.71168768 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.536224433222 0.00000000 0.00000000 + H 1 2 0 2.086490016978 121.86260105 0.00000000 + H 1 2 3 2.085659274585 121.55600151 179.99600138 + H 2 1 3 2.083911101460 121.49501326 180.00010412 + H 2 1 3 2.082884086697 121.71168768 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 935 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.59 + MB left = 4092.41 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.971263053835 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.131e-03 +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 ... 0.000 sec +Total time needed ... 0.001 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 ... 25304 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4217 +Grids setup in 0.1 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: 8.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -78.4116241545371793 0.00e+00 9.77e-04 2.42e-03 2.82e-04 0.0 + *** Restarting incremental Fock matrix formation *** + 2 -78.4116457903858617 -2.16e-05 3.69e-04 1.20e-03 2.83e-04 0.0 + 3 -78.4116464511150895 -6.61e-07 2.26e-04 8.45e-04 3.71e-04 0.0 + 4 -78.4116465146468045 -6.35e-08 1.82e-04 5.77e-04 2.90e-04 0.0 + 5 -78.4116470326419517 -5.18e-07 5.82e-05 1.65e-04 7.29e-05 0.0 + 6 -78.4116470394775149 -6.84e-09 3.64e-05 9.00e-05 6.79e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41164707878859 Eh -2133.68939 eV + +Components: +Nuclear Repulsion : 32.97126305383509 Eh 897.19368 eV +Electronic Energy : -111.38291013262366 Eh -3030.88307 eV +One Electron Energy: -169.45904819665552 Eh -4611.21513 eV +Two Electron Energy: 58.07613806403184 Eh 1580.33206 eV + +Virial components: +Potential Energy : -155.79904983840765 Eh -4239.50768 eV +Kinetic Energy : 77.38740275961905 Eh 2105.81829 eV +Virial Ratio : 2.01323528484799 + +DFT components: +N(Alpha) : 7.999997734704 electrons +N(Beta) : 7.999997734704 electrons +N(Total) : 15.999995469408 electrons +E(X) : -11.625905162781 Eh +E(C) : -0.499292219658 Eh +E(XC) : -12.125197382439 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.8356e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.9997e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6380e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6904e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.7856e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.9224e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.001905570 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.413552648987 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000049805 -0.000001819 -0.000001108 + 2 C : -0.000049885 0.000002052 0.000001108 + 3 H : 0.000008183 0.000002562 -0.000000211 + 4 H : 0.000007842 -0.000003320 -0.000000143 + 5 H : -0.000008059 -0.000002744 0.000000210 + 6 H : -0.000007886 0.000003269 0.000000145 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0000725989 +RMS gradient ... 0.0000171117 +MAX gradient ... 0.0000498852 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000667365 -0.000002379 -0.000014665 + 2 C : -0.001980480 -0.000186300 0.000046391 + 3 H : 0.000603876 -0.000902560 -0.000005428 + 4 H : 0.000250726 0.000741355 -0.000013494 + 5 H : 0.000216295 0.000366278 -0.000007753 + 6 H : 0.000242219 -0.000016393 -0.000005052 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000022505 0.0000045833 -0.0000059178 + +Norm of the Cartesian gradient ... 0.0025370631 +RMS gradient ... 0.0005979915 +MAX gradient ... 0.0019804805 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.141 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.004 sec ( 2.9%) +RI-J Coulomb gradient .... 0.058 sec ( 41.4%) +XC gradient .... 0.038 sec ( 27.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 15 +Current Energy .... -78.413552649 Eh +Current gradient norm .... 0.002537063 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999978455 +Lowest eigenvalues of augmented Hessian: + -0.000010570 0.042630680 0.042630680 0.042630682 0.115764866 +Length of the computed step .... 0.006564460 +The final length of the internal step .... 0.006564460 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0016949364 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016481796 RMS(Int)= 0.0016948573 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005285 +Previously predicted energy change .... -0.000078159 +Actually observed energy change .... -0.000089636 +Ratio of predicted to observed change .... 1.146842723 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000896361 0.0000050000 NO + RMS gradient 0.0005548920 0.0001000000 NO + MAX gradient 0.0015275300 0.0003000000 NO + RMS step 0.0016949364 0.0020000000 YES + MAX step 0.0032170952 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.18 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3421 0.001528 -0.0011 1.3410 + 2. B(H 2,C 0) 1.1041 0.001083 -0.0012 1.1029 + 3. B(H 3,C 0) 1.1037 0.000756 -0.0010 1.1027 + 4. B(H 4,C 1) 1.1028 0.000214 -0.0002 1.1026 + 5. B(H 5,C 1) 1.1022 -0.000121 0.0002 1.1024 + 6. A(H 2,C 0,H 3) 116.58 0.000087 -0.06 116.52 + 7. A(C 1,C 0,H 2) 121.86 0.000251 -0.11 121.75 + 8. A(C 1,C 0,H 3) 121.56 -0.000338 0.17 121.73 + 9. A(H 4,C 1,H 5) 116.79 0.000401 -0.18 116.61 + 10. A(C 0,C 1,H 5) 121.71 -0.000037 0.11 121.82 + 11. A(C 0,C 1,H 4) 121.50 -0.000364 0.07 121.57 + 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00 + 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00 + 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.989 %) +Internal coordinates : 0.000 s ( 2.926 %) +B/P matrices and projection : 0.000 s (31.915 %) +Hessian update/contruction : 0.000 s (23.138 %) +Making the step : 0.000 s (11.436 %) +Converting the step to Cartesian: 0.000 s ( 3.989 %) +Storing new data : 0.000 s ( 3.723 %) +Checking convergence : 0.000 s ( 5.851 %) +Final printing : 0.000 s (13.032 %) +Total time : 0.000 s + +Time for energy+gradient : 2.855 s +Time for complete geometry iter : 3.487 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.669563 -0.025862 -0.014868 + C -0.670180 0.024969 0.014891 + H 1.214011 -0.985017 -0.017456 + H 1.284243 0.889307 -0.038087 + H -1.211488 0.985553 0.017393 + H -1.286149 -0.888952 0.038126 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.265291 -0.048873 -0.028096 + 1 C 6.0000 0 12.011 -1.266456 0.047185 0.028141 + 2 H 1.0000 0 1.008 2.294148 -1.861413 -0.032986 + 3 H 1.0000 0 1.008 2.426867 1.680548 -0.071974 + 4 H 1.0000 0 1.008 -2.289381 1.862426 0.032869 + 5 H 1.0000 0 1.008 -2.430469 -1.679875 0.072048 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.341037108487 0.00000000 0.00000000 + H 1 2 0 1.102908814571 121.74815726 0.00000000 + H 1 2 3 1.102681257417 121.72962304 179.99635160 + H 2 1 3 1.102607344042 121.56957765 180.00003309 + H 2 1 3 1.102365336287 121.82144927 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.534192870465 0.00000000 0.00000000 + H 1 2 0 2.084195610227 121.74815726 0.00000000 + H 1 2 3 2.083765589527 121.72962304 179.99635160 + H 2 1 3 2.083625913491 121.56957765 180.00003309 + H 2 1 3 2.083168585110 121.82144927 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 935 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.59 + MB left = 4092.41 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.991371231165 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.116e-03 +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 ... 0.000 sec +Total time needed ... 0.001 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 ... 25303 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4217 +Grids setup in 0.1 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: 8.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -78.4116519683474564 0.00e+00 2.18e-04 5.32e-04 5.36e-05 0.4 + *** Restarting incremental Fock matrix formation *** + 2 -78.4116531456868273 -1.18e-06 1.38e-04 5.12e-04 9.22e-05 0.0 + 3 -78.4116529176291976 2.28e-07 8.38e-05 4.03e-04 2.66e-04 0.0 + 4 -78.4116532568897071 -3.39e-07 5.28e-05 1.73e-04 4.41e-05 0.2 + 5 -78.4116532329633316 2.39e-08 3.16e-05 1.01e-04 7.07e-05 0.0 + 6 -78.4116532774454384 -4.45e-08 7.74e-07 1.76e-06 5.62e-07 0.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41165327736434 Eh -2133.68956 eV + +Components: +Nuclear Repulsion : 32.99137123116486 Eh 897.74085 eV +Electronic Energy : -111.40302450852920 Eh -3031.43041 eV +One Electron Energy: -169.49763556763193 Eh -4612.26515 eV +Two Electron Energy: 58.09461105910274 Eh 1580.83474 eV + +Virial components: +Potential Energy : -155.80443241544839 Eh -4239.65415 eV +Kinetic Energy : 77.39277913808404 Eh 2105.96459 eV +Virial Ratio : 2.01316497676692 + +DFT components: +N(Alpha) : 7.999997778526 electrons +N(Beta) : 7.999997778526 electrons +N(Total) : 15.999995557051 electrons +E(X) : -11.627241255906 Eh +E(C) : -0.499361710011 Eh +E(XC) : -12.126602965918 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.4482e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7583e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.7410e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.2930e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.6218e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.9255e-07 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.001905637 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.413558914494 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000049827 -0.000001846 -0.000001109 + 2 C : -0.000049842 0.000001966 0.000001108 + 3 H : 0.000008077 0.000002637 -0.000000209 + 4 H : 0.000007831 -0.000003280 -0.000000143 + 5 H : -0.000008025 -0.000002720 0.000000209 + 6 H : -0.000007867 0.000003243 0.000000145 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0000725626 +RMS gradient ... 0.0000171032 +MAX gradient ... 0.0000498424 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000178625 0.000305858 -0.000007150 + 2 C : -0.000542453 -0.000391958 0.000016286 + 3 H : 0.000127996 -0.000213561 -0.000001533 + 4 H : 0.000088152 0.000098519 -0.000003205 + 5 H : 0.000152495 0.000148650 -0.000004169 + 6 H : -0.000004814 0.000052493 -0.000000228 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000022053 0.0000046833 -0.0000030104 + +Norm of the Cartesian gradient ... 0.0008374290 +RMS gradient ... 0.0001973839 +MAX gradient ... 0.0005424534 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.255 sec + +Densities .... 0.011 sec ( 4.3%) +One electron gradient .... 0.033 sec ( 12.9%) +RI-J Coulomb gradient .... 0.116 sec ( 45.7%) +XC gradient .... 0.058 sec ( 22.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 6 +Number of internal coordinates .... 15 +Current Energy .... -78.413558914 Eh +Current gradient norm .... 0.000837429 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998320 +Lowest eigenvalues of augmented Hessian: + -0.000001059 0.042630673 0.042630680 0.042630680 0.121236020 +Length of the computed step .... 0.001832880 +The final length of the internal step .... 0.001832880 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004732477 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005147988 RMS(Int)= 0.0004732358 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000530 +Previously predicted energy change .... -0.000005285 +Actually observed energy change .... -0.000006266 +Ratio of predicted to observed change .... 1.185527621 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000062655 0.0000050000 NO + RMS gradient 0.0001591368 0.0001000000 NO + MAX gradient 0.0003874235 0.0003000000 NO + RMS step 0.0004732477 0.0020000000 YES + MAX step 0.0011396359 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.07 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3410 0.000387 -0.0004 1.3407 + 2. B(H 2,C 0) 1.1029 0.000249 -0.0004 1.1025 + 3. B(H 3,C 0) 1.1027 0.000131 -0.0002 1.1024 + 4. B(H 4,C 1) 1.1026 0.000055 -0.0001 1.1025 + 5. B(H 5,C 1) 1.1024 -0.000041 0.0001 1.1024 + 6. A(H 2,C 0,H 3) 116.52 -0.000017 0.00 116.52 + 7. A(C 1,C 0,H 2) 121.75 -0.000004 -0.01 121.74 + 8. A(C 1,C 0,H 3) 121.73 0.000021 0.01 121.74 + 9. A(H 4,C 1,H 5) 116.61 0.000120 -0.04 116.57 + 10. A(C 0,C 1,H 5) 121.82 0.000189 -0.03 121.79 + 11. A(C 0,C 1,H 4) 121.57 -0.000309 0.07 121.63 + 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00 + 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00 + 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 3.271 %) +Internal coordinates : 0.000 s ( 2.492 %) +B/P matrices and projection : 0.000 s (23.364 %) +Hessian update/contruction : 0.000 s (19.626 %) +Making the step : 0.000 s (16.822 %) +Converting the step to Cartesian: 0.000 s ( 6.386 %) +Storing new data : 0.000 s ( 4.984 %) +Checking convergence : 0.000 s ( 6.698 %) +Final printing : 0.000 s (16.355 %) +Total time : 0.001 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 5 CYCLES) *** + ******************************************************* +--------------------------------- +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 1.265258 -0.048839 -0.028097 + 1 C 6.0000 0 12.011 -1.265791 0.047785 0.028121 + 2 H 1.0000 0 1.008 2.293103 -1.861018 -0.032966 + 3 H 1.0000 0 1.008 2.427153 1.679818 -0.071972 + 4 H 1.0000 0 1.008 -2.290276 1.861952 0.032893 + 5 H 1.0000 0 1.008 -2.429447 -1.679699 0.072023 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.340678957281 0.00000000 0.00000000 + H 1 2 0 1.102478534957 121.74225720 0.00000000 + H 1 2 3 1.102440020586 121.73520873 179.99654441 + H 2 1 3 1.102518418334 121.63487398 180.00000858 + H 2 1 3 1.102445453956 121.79341011 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.533516062772 0.00000000 0.00000000 + H 1 2 0 2.083382499595 121.74225720 0.00000000 + H 1 2 3 2.083309717982 121.73520873 179.99654441 + H 2 1 3 2.083457868254 121.63487398 180.00000858 + H 2 1 3 2.083319985563 121.79341011 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +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 : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +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 + + + ************************************************************ + * 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 ... 48 +Number of shells ... 24 +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 ... 142 + # of shells in Aux-J ... 50 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24 + => 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 ... 300 +Shell pairs after pre-screening ... 300 +Total number of primitive shell pairs ... 1028 +Primitive shell pairs kept ... 935 + la=0 lb=0: 105 shell pairs + la=1 lb=0: 112 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 28 shell pairs + la=2 lb=1: 16 shell pairs + la=2 lb=2: 3 shell pairs + +Checking whether 4 symmetric matrices of dimension 48 fit in memory +:Max Core in MB = 4096.00 + MB in use = 3.59 + MB left = 4092.41 + MB needed = 0.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998205627563 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.110e-03 +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 ... 0.000 sec +Total time needed ... 0.001 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 ... 25303 +Total number of batches ... 398 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4217 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 8.9 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 .... 142 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 16 + Basis Dimension Dim .... 48 + Nuclear Repulsion ENuc .... 32.9982056276 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 .... 1 + 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: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 5.8 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 *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -78.4116537705938157 0.00e+00 7.36e-05 1.54e-04 1.71e-05 0.6 + *** Restarting incremental Fock matrix formation *** + 2 -78.4116538964015888 -1.26e-07 4.36e-05 1.55e-04 2.74e-05 0.1 + 3 -78.4116538769422391 1.95e-08 2.58e-05 1.24e-04 7.90e-05 0.2 + 4 -78.4116539078126209 -3.09e-08 1.75e-05 5.76e-05 1.56e-05 0.1 + 5 -78.4116539055311392 2.28e-09 1.05e-05 3.38e-05 2.33e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -78.41165391014019 Eh -2133.68958 eV + +Components: +Nuclear Repulsion : 32.99820562756315 Eh 897.92682 eV +Electronic Energy : -111.40985953770334 Eh -3031.61640 eV +One Electron Energy: -169.51081785135455 Eh -4612.62386 eV +Two Electron Energy: 58.10095831365120 Eh 1581.00745 eV + +Virial components: +Potential Energy : -155.80619636129853 Eh -4239.70215 eV +Kinetic Energy : 77.39454245115833 Eh 2106.01257 eV +Virial Ratio : 2.01314190157043 + +DFT components: +N(Alpha) : 7.999997790404 electrons +N(Beta) : 7.999997790404 electrons +N(Total) : 15.999995580809 electrons +E(X) : -11.627673335064 Eh +E(C) : -0.499384849379 Eh +E(XC) : -12.127058184443 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2815e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3811e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0467e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4067e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7266e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900454 -269.4051 + 1 2.0000 -9.900029 -269.3935 + 2 2.0000 -0.675452 -18.3800 + 3 2.0000 -0.510397 -13.8886 + 4 2.0000 -0.412412 -11.2223 + 5 2.0000 -0.367973 -10.0131 + 6 2.0000 -0.307047 -8.3552 + 7 2.0000 -0.241630 -6.5751 + 8 0.0000 -0.028584 -0.7778 + 9 0.0000 0.061986 1.6867 + 10 0.0000 0.078518 2.1366 + 11 0.0000 0.091991 2.5032 + 12 0.0000 0.165494 4.5033 + 13 0.0000 0.290394 7.9020 + 14 0.0000 0.367607 10.0031 + 15 0.0000 0.396248 10.7825 + 16 0.0000 0.412226 11.2172 + 17 0.0000 0.453996 12.3538 + 18 0.0000 0.503923 13.7124 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.083293 + 1 C : -0.083144 + 2 H : 0.041583 + 3 H : 0.041605 + 4 H : 0.041589 + 5 H : 0.041659 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.147818 s : 3.147818 + pz : 0.985749 p : 2.912046 + px : 0.978540 + py : 0.947757 + dz2 : 0.001403 d : 0.023429 + dxz : 0.004595 + dyz : 0.000013 + dx2y2 : 0.006084 + dxy : 0.011333 + + 1 C s : 3.147781 s : 3.147781 + pz : 0.985771 p : 2.911935 + px : 0.978563 + py : 0.947601 + dz2 : 0.001403 d : 0.023428 + dxz : 0.004597 + dyz : 0.000013 + dx2y2 : 0.006094 + dxy : 0.011321 + + 2 H s : 0.935542 s : 0.935542 + pz : 0.004813 p : 0.022875 + px : 0.006493 + py : 0.011569 + + 3 H s : 0.935519 s : 0.935519 + pz : 0.004818 p : 0.022876 + px : 0.007128 + py : 0.010930 + + 4 H s : 0.935536 s : 0.935536 + pz : 0.004815 p : 0.022875 + px : 0.006481 + py : 0.011579 + + 5 H s : 0.935466 s : 0.935466 + pz : 0.004817 p : 0.022875 + px : 0.007136 + py : 0.010922 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.058445 + 1 C : -0.058460 + 2 H : 0.029187 + 3 H : 0.029230 + 4 H : 0.029245 + 5 H : 0.029242 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.903273 s : 2.903273 + pz : 0.963065 p : 3.090274 + px : 1.082345 + py : 1.044865 + dz2 : 0.004175 d : 0.064898 + dxz : 0.009431 + dyz : 0.000032 + dx2y2 : 0.019659 + dxy : 0.031602 + + 1 C s : 2.903286 s : 2.903286 + pz : 0.963088 p : 3.090282 + px : 1.082386 + py : 1.044808 + dz2 : 0.004175 d : 0.064893 + dxz : 0.009430 + dyz : 0.000031 + dx2y2 : 0.019683 + dxy : 0.031573 + + 2 H s : 0.904936 s : 0.904936 + pz : 0.013773 p : 0.065877 + px : 0.017109 + py : 0.034995 + + 3 H s : 0.904888 s : 0.904888 + pz : 0.013790 p : 0.065881 + px : 0.019131 + py : 0.032961 + + 4 H s : 0.904885 s : 0.904885 + pz : 0.013778 p : 0.065870 + px : 0.017058 + py : 0.035034 + + 5 H s : 0.904872 s : 0.904872 + pz : 0.013786 p : 0.065886 + px : 0.019162 + py : 0.032938 + + + + ***************************** + * 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 6.0833 6.0000 -0.0833 4.0115 4.0115 0.0000 + 1 C 6.0831 6.0000 -0.0831 4.0114 4.0114 0.0000 + 2 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000 + 3 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000 + 4 H 0.9584 1.0000 0.0416 0.9741 0.9741 -0.0000 + 5 H 0.9583 1.0000 0.0417 0.9741 0.9741 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0837 B( 0-C , 2-H ) : 0.9569 B( 0-C , 3-H ) : 0.9568 +B( 1-C , 4-H ) : 0.9567 B( 1-C , 5-H ) : 0.9569 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.906 sec +Sum of individual times .... 2.043 sec ( 70.3%) + +SCF preparation .... 0.709 sec ( 24.4%) +Fock matrix formation .... 0.664 sec ( 22.8%) + Startup .... 0.006 sec ( 0.9% of F) + Split-RI-J .... 0.181 sec ( 27.3% of F) + XC integration .... 0.790 sec (119.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.015 sec ( 2.0% of XC) + Density eval. .... 0.006 sec ( 0.7% of XC) + XC-Functional eval. .... 0.006 sec ( 0.7% of XC) + XC-Potential eval. .... 0.007 sec ( 0.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.084 sec ( 2.9%) +Total Energy calculation .... 0.002 sec ( 0.1%) +Population analysis .... 0.101 sec ( 3.5%) +Orbital Transformation .... 0.132 sec ( 4.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.2%) +SOSCF solution .... 0.346 sec ( 11.9%) +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.001905673 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -78.413559582731 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 6 +Number of basis functions ... 48 +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 0.000009 + +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 : -78.4116539101401884 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000599138 -0.001244884 0.000026368 +Nuclear contribution : 0.000679721 0.001344071 -0.000029296 + ----------------------------------------- +Total Dipole Moment : 0.000080583 0.000099187 -0.000002928 + ----------------------------------------- +Magnitude (a.u.) : 0.000127829 +Magnitude (Debye) : 0.000324915 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 4.754705 0.986097 0.816715 +Rotational constants in MHz : 142542.468065 29562.444047 24484.505908 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000077 -0.000102 -0.000000 +x,y,z [Debye]: 0.000195 -0.000260 -0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 3.9 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.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. 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 + 3. 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 + 4. 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 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. 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. 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 ... 28.620 sec (= 0.477 min) +Startup calculation ... 4.907 sec (= 0.082 min) 17.1 % +SCF iterations ... 18.569 sec (= 0.309 min) 64.9 % +Property calculations ... 0.660 sec (= 0.011 min) 2.3 % +SCF Gradient evaluation ... 4.477 sec (= 0.075 min) 15.6 % +Geometry relaxation ... 0.007 sec (= 0.000 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 32 seconds 503 msec diff --git a/Butadien/p_{0,0}/orca_sscc.inp b/Butadien/p_{0,0}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,0}/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/p_{0,0}/orca_sscc.out b/Butadien/p_{0,0}/orca_sscc.out new file mode 100644 index 0000000..1c13e04 --- /dev/null +++ b/Butadien/p_{0,0}/orca_sscc.out @@ -0,0 +1,1674 @@ + + ***************** + * 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