From 6c603075fe1cb730ef83725dedc8654cff14e9be Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:00:22 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,7}" hochladen --- Butadien/p_{0,7}/orca_nmr.out | 2470 +++++++ Butadien/p_{0,7}/orca_opt.out | 12345 +++++++++++++++++++++++++++++++ Butadien/p_{0,7}/orca_sscc.out | 3836 ++++++++++ 3 files changed, 18651 insertions(+) create mode 100644 Butadien/p_{0,7}/orca_nmr.out create mode 100644 Butadien/p_{0,7}/orca_opt.out create mode 100644 Butadien/p_{0,7}/orca_sscc.out diff --git a/Butadien/p_{0,7}/orca_nmr.out b/Butadien/p_{0,7}/orca_nmr.out new file mode 100644 index 0000000..aa4df32 --- /dev/null +++ b/Butadien/p_{0,7}/orca_nmr.out @@ -0,0 +1,2470 @@ + + ***************** + * 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 12:00:54 2026 + * Host name: algochem-pc1 + * Process ID: 36144 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} + *********************************** + + + +*************************************** +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 -0.702780 1.349067 -0.348642 + C -1.484823 0.062473 -0.267559 + C -0.694234 -1.054700 0.429140 + C 0.755359 -1.097025 -0.070272 + C 1.476625 0.227852 0.218527 + C 0.623492 1.425968 -0.113232 + H -1.258693 2.265561 -0.611875 + H -1.776100 -0.256012 -1.296736 + H -2.448648 0.241560 0.257783 + H -0.693134 -0.870301 1.526581 + H -1.193269 -2.034128 0.276421 + H 0.754585 -1.279497 -1.168033 + H 1.305897 -1.944777 0.387800 + H 1.777243 0.276328 1.292219 + H 2.433228 0.279934 -0.346476 + H 1.125252 2.407698 -0.165646 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838 + 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 + 2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957 + 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 + 4 C 6.0000 0 12.011 2.790417 0.430578 0.412956 + 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977 + 6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276 + 7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476 + 8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139 + 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820 + 10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360 + 11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262 + 12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836 + 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 + 14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745 + 15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507809612509 0.00000000 0.00000000 + C 2 1 0 1.535739553261 112.21696364 0.00000000 + C 3 2 1 1.533793863926 111.03226572 315.83656787 + C 4 3 2 1.535880389316 111.02660413 60.48392808 + C 1 2 3 1.349195704813 123.30541268 13.80365465 + H 1 2 3 1.103762713582 117.39447764 194.00247922 + H 2 1 3 1.116010879554 109.22555985 237.50303374 + H 2 1 3 1.112211760933 109.72274370 123.15227832 + H 3 2 1 1.112825660057 109.10820734 75.93053073 + H 3 2 1 1.109791976620 110.37025103 192.50943701 + H 4 3 2 1.112823365580 108.96957260 300.29375387 + H 4 3 2 1.109777229957 110.82586395 183.54466863 + H 5 4 3 1.116035669396 110.17352983 77.90296746 + H 5 4 3 1.112218604566 110.41260697 193.15572270 + H 6 1 2 1.103768144991 119.29291936 181.57290417 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849347229736 0.00000000 0.00000000 + C 2 1 0 2.902127168694 112.21696364 0.00000000 + C 3 2 1 2.898450348710 111.03226572 315.83656787 + C 4 3 2 2.902393310268 111.02660413 60.48392808 + C 1 2 3 2.549610383159 123.30541268 13.80365465 + H 1 2 3 2.085809245504 117.39447764 194.00247922 + H 2 1 3 2.108954924834 109.22555985 237.50303374 + H 2 1 3 2.101775631090 109.72274370 123.15227832 + H 3 2 1 2.102935732308 109.10820734 75.93053073 + H 3 2 1 2.097202901435 110.37025103 192.50943701 + H 4 3 2 2.102931396375 108.96957260 300.29375387 + H 4 3 2 2.097175034281 110.82586395 183.54466863 + H 5 4 3 2.109001770846 110.17352983 77.90296746 + H 5 4 3 2.101788563681 110.41260697 193.15572270 + H 6 1 2 2.085819509379 119.29291936 181.57290417 + +--------------------- +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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 ... 16 +Number of basis functions ... 762 +Number of shells ... 230 +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 ... 3326 + # of shells in Aux-J ... 790 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3326 + # of shells in Aux-JK ... 790 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3326 + # of shells in Aux-C ... 790 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 230 + => 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 ... 26565 +Shell pairs after pre-screening ... 23872 +Total number of primitive shell pairs ... 66115 +Primitive shell pairs kept ... 45016 + la=0 lb=0: 2391 shell pairs + la=1 lb=0: 5665 shell pairs + la=1 lb=1: 3289 shell pairs + la=2 lb=0: 2902 shell pairs + la=2 lb=1: 3365 shell pairs + la=2 lb=2: 895 shell pairs + la=3 lb=0: 1426 shell pairs + la=3 lb=1: 1601 shell pairs + la=3 lb=2: 836 shell pairs + la=3 lb=3: 210 shell pairs + la=4 lb=0: 414 shell pairs + la=4 lb=1: 483 shell pairs + la=4 lb=2: 255 shell pairs + la=4 lb=3: 119 shell pairs + la=4 lb=4: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 762 fit in memory +:Max Core in MB = 4096.00 + MB in use = 37.86 + MB left = 4058.14 + MB needed = 8.87 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910298638 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.338e-06 +Time for diagonalization ... 0.058 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.026 sec +Total time needed ... 0.087 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 ... 71441 +Total number of batches ... 1124 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4465 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 62.9 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 .... 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 .... 3326 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 46 + Basis Dimension Dim .... 762 + Nuclear Repulsion ENuc .... 235.3989102986 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 ( 0.1 sec) + promolecular density results + # of electrons = 45.994329030 + EX = -33.596370154 + EC = -1.495315369 + EX+EC = -35.091685522 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 61.0 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 -234.6005556469375790 0.00e+00 1.32e-03 1.89e-02 1.51e-01 0.700 1.9 + 2 -234.6920936144944392 -9.15e-02 9.41e-04 1.45e-02 7.16e-02 0.700 2.0 + ***Turning on AO-DIIS*** + 3 -234.7239414465819607 -3.18e-02 4.56e-04 6.00e-03 2.38e-02 0.700 1.8 + 4 -234.7429699629842332 -1.90e-02 9.56e-04 1.82e-02 1.48e-02 0.000 1.8 + 5 -234.7863126730140095 -4.33e-02 1.38e-04 2.23e-03 5.91e-03 0.000 1.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -234.7867010755629451 -3.88e-04 5.45e-05 7.00e-04 1.16e-03 1.8 + *** Restarting incremental Fock matrix formation *** + 7 -234.7867250175072797 -2.39e-05 4.90e-05 6.86e-04 2.17e-04 1.8 + 8 -234.7867271473787412 -2.13e-06 1.26e-05 1.92e-04 1.00e-04 1.6 + 9 -234.7867276071883396 -4.60e-07 9.62e-06 1.20e-04 6.55e-05 1.7 + 10 -234.7867278981460402 -2.91e-07 2.04e-06 4.81e-05 2.23e-05 1.5 + 11 -234.7867279971723917 -9.90e-08 1.53e-06 3.72e-05 8.47e-06 1.4 + 12 -234.7867279546780708 4.25e-08 1.93e-06 6.13e-05 4.47e-06 1.4 + 13 -234.7867279475424027 7.14e-09 6.71e-07 2.26e-05 8.22e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.78672799035789 Eh -6388.87167 eV + +Components: +Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV +Electronic Energy : -470.18563828899556 Eh -12794.40167 eV +One Electron Energy: -780.84014226077170 Eh -21247.74049 eV +Two Electron Energy: 310.65450397177614 Eh 8453.33881 eV + +Virial components: +Potential Energy : -468.19349410977895 Eh -12740.19267 eV +Kinetic Energy : 233.40676611942104 Eh 6351.32100 eV +Virial Ratio : 2.00591226164468 + +DFT components: +N(Alpha) : 23.000001931925 electrons +N(Beta) : 23.000001931925 electrons +N(Total) : 46.000003863851 electrons +E(X) : -34.851050617106 Eh +E(C) : -1.495494643446 Eh +E(XC) : -36.346545260552 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.1357e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2559e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.7072e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1617e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2178e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3997e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.989943 -271.8402 + 1 2.0000 -9.989918 -271.8395 + 2 2.0000 -9.986343 -271.7422 + 3 2.0000 -9.986224 -271.7390 + 4 2.0000 -9.982450 -271.6363 + 5 2.0000 -9.981850 -271.6200 + 6 2.0000 -0.768490 -20.9117 + 7 2.0000 -0.682416 -18.5695 + 8 2.0000 -0.679457 -18.4890 + 9 2.0000 -0.564601 -15.3636 + 10 2.0000 -0.546456 -14.8698 + 11 2.0000 -0.462553 -12.5867 + 12 2.0000 -0.446203 -12.1418 + 13 2.0000 -0.402736 -10.9590 + 14 2.0000 -0.383076 -10.4240 + 15 2.0000 -0.362733 -9.8705 + 16 2.0000 -0.347608 -9.4589 + 17 2.0000 -0.339808 -9.2467 + 18 2.0000 -0.339040 -9.2257 + 19 2.0000 -0.290112 -7.8943 + 20 2.0000 -0.279578 -7.6077 + 21 2.0000 -0.269453 -7.3322 + 22 2.0000 -0.211599 -5.7579 + 23 0.0000 -0.014941 -0.4066 + 24 0.0000 -0.002603 -0.0708 + 25 0.0000 0.014020 0.3815 + 26 0.0000 0.016194 0.4407 + 27 0.0000 0.019573 0.5326 + 28 0.0000 0.041402 1.1266 + 29 0.0000 0.042363 1.1528 + 30 0.0000 0.049802 1.3552 + 31 0.0000 0.050621 1.3775 + 32 0.0000 0.070510 1.9187 + 33 0.0000 0.076620 2.0849 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.164277 + 1 C : -0.168750 + 2 C : -0.255512 + 3 C : -0.254112 + 4 C : -0.168800 + 5 C : -0.163465 + 6 H : 0.109481 + 7 H : 0.115823 + 8 H : 0.116726 + 9 H : 0.125993 + 10 H : 0.120266 + 11 H : 0.125344 + 12 H : 0.120136 + 13 H : 0.115775 + 14 H : 0.116508 + 15 H : 0.108862 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.246087 s : 3.246087 + pz : 0.968198 p : 2.825792 + px : 0.899828 + py : 0.957766 + dz2 : 0.005156 d : 0.083554 + dxz : 0.021367 + dyz : 0.011895 + dx2y2 : 0.019400 + dxy : 0.025735 + f0 : 0.001083 f : 0.008264 + f+1 : 0.000894 + f-1 : 0.000593 + f+2 : 0.000944 + f-2 : 0.000737 + f+3 : 0.001419 + f-3 : 0.002594 + g0 : 0.000029 g : 0.000579 + g+1 : 0.000057 + g-1 : 0.000024 + g+2 : 0.000057 + g-2 : 0.000020 + g+3 : 0.000099 + g-3 : 0.000012 + g+4 : 0.000137 + g-4 : 0.000145 + + 1 C s : 3.263636 s : 3.263636 + pz : 0.989362 p : 2.796338 + px : 0.953802 + py : 0.853174 + dz2 : 0.025747 d : 0.101342 + dxz : 0.017138 + dyz : 0.016289 + dx2y2 : 0.029094 + dxy : 0.013074 + f0 : 0.000779 f : 0.006973 + f+1 : 0.000577 + f-1 : 0.001081 + f+2 : 0.000847 + f-2 : 0.000989 + f+3 : 0.001018 + f-3 : 0.001682 + g0 : 0.000041 g : 0.000461 + g+1 : 0.000052 + g-1 : 0.000057 + g+2 : 0.000017 + g-2 : 0.000061 + g+3 : 0.000062 + g-3 : 0.000032 + g+4 : 0.000071 + g-4 : 0.000068 + + 2 C s : 3.288131 s : 3.288131 + pz : 1.027116 p : 2.857376 + px : 0.871447 + py : 0.958813 + dz2 : 0.036905 d : 0.102421 + dxz : 0.012393 + dyz : 0.010242 + dx2y2 : 0.017814 + dxy : 0.025067 + f0 : 0.000656 f : 0.007132 + f+1 : 0.001201 + f-1 : 0.000809 + f+2 : 0.001058 + f-2 : 0.000851 + f+3 : 0.001007 + f-3 : 0.001550 + g0 : 0.000083 g : 0.000452 + g+1 : 0.000037 + g-1 : 0.000046 + g+2 : 0.000031 + g-2 : 0.000029 + g+3 : 0.000051 + g-3 : 0.000030 + g+4 : 0.000060 + g-4 : 0.000086 + + 3 C s : 3.287291 s : 3.287291 + pz : 1.046624 p : 2.856769 + px : 0.877537 + py : 0.932608 + dz2 : 0.033241 d : 0.102468 + dxz : 0.013187 + dyz : 0.015007 + dx2y2 : 0.015073 + dxy : 0.025960 + f0 : 0.000882 f : 0.007132 + f+1 : 0.000991 + f-1 : 0.000539 + f+2 : 0.000884 + f-2 : 0.001036 + f+3 : 0.000997 + f-3 : 0.001802 + g0 : 0.000082 g : 0.000452 + g+1 : 0.000040 + g-1 : 0.000051 + g+2 : 0.000030 + g-2 : 0.000017 + g+3 : 0.000056 + g-3 : 0.000014 + g+4 : 0.000078 + g-4 : 0.000083 + + 4 C s : 3.263251 s : 3.263251 + pz : 1.003951 p : 2.796536 + px : 0.953143 + py : 0.839443 + dz2 : 0.026064 d : 0.101578 + dxz : 0.018840 + dyz : 0.014428 + dx2y2 : 0.029340 + dxy : 0.012906 + f0 : 0.000817 f : 0.006974 + f+1 : 0.000492 + f-1 : 0.000920 + f+2 : 0.000886 + f-2 : 0.001028 + f+3 : 0.001079 + f-3 : 0.001752 + g0 : 0.000069 g : 0.000461 + g+1 : 0.000066 + g-1 : 0.000035 + g+2 : 0.000015 + g-2 : 0.000040 + g+3 : 0.000059 + g-3 : 0.000011 + g+4 : 0.000089 + g-4 : 0.000076 + + 5 C s : 3.246248 s : 3.246248 + pz : 0.968030 p : 2.824749 + px : 0.895104 + py : 0.961615 + dz2 : 0.009446 d : 0.083628 + dxz : 0.021540 + dyz : 0.006710 + dx2y2 : 0.022608 + dxy : 0.023324 + f0 : 0.000831 f : 0.008261 + f+1 : 0.001011 + f-1 : 0.000869 + f+2 : 0.000868 + f-2 : 0.000644 + f+3 : 0.001472 + f-3 : 0.002565 + g0 : 0.000036 g : 0.000579 + g+1 : 0.000053 + g-1 : 0.000012 + g+2 : 0.000060 + g-2 : 0.000031 + g+3 : 0.000087 + g-3 : 0.000017 + g+4 : 0.000128 + g-4 : 0.000154 + + 6 H s : 0.843157 s : 0.843157 + pz : 0.017084 p : 0.042464 + px : 0.010645 + py : 0.014735 + dz2 : 0.000667 d : 0.004819 + dxz : 0.000508 + dyz : 0.000875 + dx2y2 : 0.001563 + dxy : 0.001205 + f0 : 0.000010 f : 0.000080 + f+1 : 0.000005 + f-1 : 0.000012 + f+2 : 0.000003 + f-2 : 0.000012 + f+3 : 0.000045 + f-3 : -0.000006 + + 7 H s : 0.835072 s : 0.835072 + pz : 0.011778 p : 0.043415 + px : 0.018388 + py : 0.013248 + dz2 : 0.001448 d : 0.005607 + dxz : 0.001834 + dyz : 0.001534 + dx2y2 : 0.000253 + dxy : 0.000537 + f0 : 0.000026 f : 0.000085 + f+1 : 0.000025 + f-1 : 0.000025 + f+2 : 0.000000 + f-2 : 0.000009 + f+3 : 0.000000 + f-3 : 0.000000 + + 8 H s : 0.836960 s : 0.836960 + pz : 0.012284 p : 0.040500 + px : 0.014351 + py : 0.013865 + dz2 : 0.001181 d : 0.005728 + dxz : 0.001230 + dyz : 0.000428 + dx2y2 : 0.001156 + dxy : 0.001733 + f0 : 0.000017 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000035 + f-2 : 0.000005 + f+3 : 0.000018 + f-3 : 0.000009 + + 9 H s : 0.825590 s : 0.825590 + pz : 0.014757 p : 0.042894 + px : 0.013983 + py : 0.014154 + dz2 : 0.001630 d : 0.005440 + dxz : 0.001859 + dyz : 0.001614 + dx2y2 : 0.000165 + dxy : 0.000173 + f0 : 0.000067 f : 0.000083 + f+1 : 0.000002 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 10 H s : 0.836170 s : 0.836170 + pz : 0.013640 p : 0.037885 + px : 0.012562 + py : 0.011684 + dz2 : 0.000650 d : 0.005594 + dxz : 0.000350 + dyz : 0.001312 + dx2y2 : 0.001757 + dxy : 0.001524 + f0 : 0.000003 f : 0.000085 + f+1 : 0.000005 + f-1 : 0.000021 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000048 + f-3 : 0.000003 + + 11 H s : 0.826212 s : 0.826212 + pz : 0.012940 p : 0.042920 + px : 0.014056 + py : 0.015925 + dz2 : 0.001421 d : 0.005441 + dxz : 0.001826 + dyz : 0.001819 + dx2y2 : 0.000183 + dxy : 0.000193 + f0 : 0.000066 f : 0.000083 + f+1 : 0.000001 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.836216 s : 0.836216 + pz : 0.012636 p : 0.037968 + px : 0.012493 + py : 0.012839 + dz2 : 0.001129 d : 0.005594 + dxz : 0.000542 + dyz : 0.000918 + dx2y2 : 0.001680 + dxy : 0.001326 + f0 : 0.000017 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000028 + f+3 : 0.000030 + f-3 : 0.000003 + + 13 H s : 0.835142 s : 0.835142 + pz : 0.011036 p : 0.043392 + px : 0.018468 + py : 0.013889 + dz2 : 0.001358 d : 0.005606 + dxz : 0.001984 + dyz : 0.001723 + dx2y2 : 0.000151 + dxy : 0.000390 + f0 : 0.000048 f : 0.000085 + f+1 : 0.000032 + f-1 : 0.000000 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.837108 s : 0.837108 + pz : 0.012481 p : 0.040562 + px : 0.014459 + py : 0.013623 + dz2 : 0.001324 d : 0.005735 + dxz : 0.001178 + dyz : 0.000364 + dx2y2 : 0.001114 + dxy : 0.001755 + f0 : 0.000017 f : 0.000086 + f+1 : 0.000004 + f-1 : -0.000000 + f+2 : 0.000041 + f-2 : -0.000001 + f+3 : 0.000022 + f-3 : 0.000004 + + 15 H s : 0.843710 s : 0.843710 + pz : 0.017289 p : 0.042520 + px : 0.010385 + py : 0.014846 + dz2 : 0.000582 d : 0.004827 + dxz : 0.000388 + dyz : 0.000961 + dx2y2 : 0.001627 + dxy : 0.001270 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000026 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : 0.000051 + f-3 : -0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.083027 + 1 C : 0.089124 + 2 C : 0.110469 + 3 C : 0.110561 + 4 C : 0.089171 + 5 C : 0.083009 + 6 H : -0.078873 + 7 H : -0.050287 + 8 H : -0.051639 + 9 H : -0.047722 + 10 H : -0.054122 + 11 H : -0.047780 + 12 H : -0.054132 + 13 H : -0.050294 + 14 H : -0.051648 + 15 H : -0.078865 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.558621 s : 2.558621 + pz : 0.797945 p : 2.756371 + px : 1.016730 + py : 0.941695 + dz2 : 0.041711 d : 0.546309 + dxz : 0.091505 + dyz : 0.057582 + dx2y2 : 0.151178 + dxy : 0.204333 + f0 : 0.003819 f : 0.052792 + f+1 : 0.004523 + f-1 : 0.003005 + f+2 : 0.007709 + f-2 : 0.005041 + f+3 : 0.010780 + f-3 : 0.017916 + g0 : 0.000193 g : 0.002879 + g+1 : 0.000417 + g-1 : 0.000262 + g+2 : 0.000321 + g-2 : 0.000268 + g+3 : 0.000297 + g-3 : 0.000100 + g+4 : 0.000410 + g-4 : 0.000610 + + 1 C s : 2.496583 s : 2.496583 + pz : 0.935975 p : 2.768434 + px : 0.924785 + py : 0.907675 + dz2 : 0.114575 d : 0.583699 + dxz : 0.098977 + dyz : 0.103315 + dx2y2 : 0.143988 + dxy : 0.122843 + f0 : 0.008028 f : 0.060329 + f+1 : 0.005469 + f-1 : 0.008993 + f+2 : 0.008191 + f-2 : 0.007967 + f+3 : 0.009073 + f-3 : 0.012608 + g0 : 0.000104 g : 0.001831 + g+1 : 0.000225 + g-1 : 0.000241 + g+2 : 0.000063 + g-2 : 0.000213 + g+3 : 0.000270 + g-3 : 0.000156 + g+4 : 0.000304 + g-4 : 0.000254 + + 2 C s : 2.494720 s : 2.494720 + pz : 0.931434 p : 2.751041 + px : 0.894449 + py : 0.925158 + dz2 : 0.166968 d : 0.582703 + dxz : 0.091546 + dyz : 0.054015 + dx2y2 : 0.122473 + dxy : 0.147701 + f0 : 0.008366 f : 0.059315 + f+1 : 0.008563 + f-1 : 0.006918 + f+2 : 0.008603 + f-2 : 0.007017 + f+3 : 0.009861 + f-3 : 0.009989 + g0 : 0.000333 g : 0.001752 + g+1 : 0.000055 + g-1 : 0.000081 + g+2 : 0.000197 + g-2 : 0.000204 + g+3 : 0.000159 + g-3 : 0.000222 + g+4 : 0.000138 + g-4 : 0.000363 + + 3 C s : 2.494733 s : 2.494733 + pz : 0.941504 p : 2.751030 + px : 0.896939 + py : 0.912587 + dz2 : 0.141143 d : 0.582619 + dxz : 0.087543 + dyz : 0.079279 + dx2y2 : 0.119837 + dxy : 0.154817 + f0 : 0.009926 f : 0.059306 + f+1 : 0.006799 + f-1 : 0.004594 + f+2 : 0.007551 + f-2 : 0.009265 + f+3 : 0.009198 + f-3 : 0.011972 + g0 : 0.000257 g : 0.001751 + g+1 : 0.000070 + g-1 : 0.000170 + g+2 : 0.000215 + g-2 : 0.000096 + g+3 : 0.000267 + g-3 : 0.000117 + g+4 : 0.000267 + g-4 : 0.000292 + + 4 C s : 2.496597 s : 2.496597 + pz : 0.943435 p : 2.768447 + px : 0.925201 + py : 0.899810 + dz2 : 0.116662 d : 0.583635 + dxz : 0.099896 + dyz : 0.089246 + dx2y2 : 0.151730 + dxy : 0.126100 + f0 : 0.008980 f : 0.060320 + f+1 : 0.005093 + f-1 : 0.006881 + f+2 : 0.009208 + f-2 : 0.008035 + f+3 : 0.009432 + f-3 : 0.012692 + g0 : 0.000167 g : 0.001830 + g+1 : 0.000215 + g-1 : 0.000132 + g+2 : 0.000120 + g-2 : 0.000195 + g+3 : 0.000307 + g-3 : 0.000100 + g+4 : 0.000350 + g-4 : 0.000244 + + 5 C s : 2.558619 s : 2.558619 + pz : 0.794386 p : 2.756370 + px : 1.014947 + py : 0.947037 + dz2 : 0.055562 d : 0.546331 + dxz : 0.094999 + dyz : 0.039734 + dx2y2 : 0.157492 + dxy : 0.198544 + f0 : 0.002616 f : 0.052792 + f+1 : 0.004945 + f-1 : 0.004806 + f+2 : 0.006877 + f-2 : 0.004899 + f+3 : 0.011131 + f-3 : 0.017517 + g0 : 0.000277 g : 0.002879 + g+1 : 0.000364 + g-1 : 0.000134 + g+2 : 0.000377 + g-2 : 0.000393 + g+3 : 0.000196 + g-3 : 0.000129 + g+4 : 0.000311 + g-4 : 0.000698 + + 6 H s : 0.779149 s : 0.779149 + pz : 0.068270 p : 0.234975 + px : 0.067831 + py : 0.098875 + dz2 : 0.006988 d : 0.063064 + dxz : 0.006527 + dyz : 0.013016 + dx2y2 : 0.019475 + dxy : 0.017057 + f0 : 0.000147 f : 0.001684 + f+1 : 0.000099 + f-1 : 0.000213 + f+2 : 0.000118 + f-2 : 0.000284 + f+3 : 0.000323 + f-3 : 0.000500 + + 7 H s : 0.747245 s : 0.747245 + pz : 0.109382 p : 0.236254 + px : 0.064238 + py : 0.062633 + dz2 : 0.020254 d : 0.065126 + dxz : 0.020240 + dyz : 0.017685 + dx2y2 : 0.002495 + dxy : 0.004451 + f0 : 0.000463 f : 0.001662 + f+1 : 0.000454 + f-1 : 0.000363 + f+2 : 0.000145 + f-2 : 0.000210 + f+3 : 0.000019 + f-3 : 0.000008 + + 8 H s : 0.750664 s : 0.750664 + pz : 0.074898 p : 0.233867 + px : 0.100407 + py : 0.058562 + dz2 : 0.013671 d : 0.065422 + dxz : 0.015967 + dyz : 0.004990 + dx2y2 : 0.013163 + dxy : 0.017632 + f0 : 0.000121 f : 0.001685 + f+1 : 0.000454 + f-1 : 0.000032 + f+2 : 0.000269 + f-2 : 0.000234 + f+3 : 0.000231 + f-3 : 0.000344 + + 9 H s : 0.747971 s : 0.747971 + pz : 0.115230 p : 0.232565 + px : 0.056713 + py : 0.060621 + dz2 : 0.021381 d : 0.065499 + dxz : 0.021372 + dyz : 0.020792 + dx2y2 : 0.000977 + dxy : 0.000976 + f0 : 0.000556 f : 0.001687 + f+1 : 0.000540 + f-1 : 0.000496 + f+2 : 0.000048 + f-2 : 0.000045 + f+3 : 0.000001 + f-3 : 0.000001 + + 10 H s : 0.756612 s : 0.756612 + pz : 0.062689 p : 0.230856 + px : 0.067669 + py : 0.100498 + dz2 : 0.007064 d : 0.064964 + dxz : 0.004238 + dyz : 0.016895 + dx2y2 : 0.019356 + dxy : 0.017411 + f0 : 0.000170 f : 0.001690 + f+1 : 0.000090 + f-1 : 0.000244 + f+2 : 0.000128 + f-2 : 0.000204 + f+3 : 0.000324 + f-3 : 0.000530 + + 11 H s : 0.748018 s : 0.748018 + pz : 0.117201 p : 0.232579 + px : 0.056860 + py : 0.058518 + dz2 : 0.020574 d : 0.065497 + dxz : 0.021575 + dyz : 0.021678 + dx2y2 : 0.000866 + dxy : 0.000805 + f0 : 0.000504 f : 0.001687 + f+1 : 0.000539 + f-1 : 0.000548 + f+2 : 0.000047 + f-2 : 0.000047 + f+3 : 0.000002 + f-3 : 0.000001 + + 12 H s : 0.756605 s : 0.756605 + pz : 0.071705 p : 0.230869 + px : 0.070195 + py : 0.088969 + dz2 : 0.012743 d : 0.064968 + dxz : 0.007225 + dyz : 0.012626 + dx2y2 : 0.017682 + dxy : 0.014690 + f0 : 0.000110 f : 0.001690 + f+1 : 0.000156 + f-1 : 0.000336 + f+2 : 0.000174 + f-2 : 0.000255 + f+3 : 0.000245 + f-3 : 0.000414 + + 13 H s : 0.747244 s : 0.747244 + pz : 0.114491 p : 0.236265 + px : 0.064742 + py : 0.057033 + dz2 : 0.020324 d : 0.065124 + dxz : 0.021994 + dyz : 0.019103 + dx2y2 : 0.000998 + dxy : 0.002705 + f0 : 0.000496 f : 0.001662 + f+1 : 0.000535 + f-1 : 0.000413 + f+2 : 0.000064 + f-2 : 0.000145 + f+3 : 0.000002 + f-3 : 0.000007 + + 14 H s : 0.750640 s : 0.750640 + pz : 0.077654 p : 0.233897 + px : 0.099903 + py : 0.056341 + dz2 : 0.015347 d : 0.065426 + dxz : 0.015880 + dyz : 0.004458 + dx2y2 : 0.012442 + dxy : 0.017298 + f0 : 0.000145 f : 0.001685 + f+1 : 0.000493 + f-1 : 0.000002 + f+2 : 0.000273 + f-2 : 0.000229 + f+3 : 0.000203 + f-3 : 0.000340 + + 15 H s : 0.779140 s : 0.779140 + pz : 0.064760 p : 0.234976 + px : 0.064697 + py : 0.105520 + dz2 : 0.005531 d : 0.063065 + dxz : 0.004641 + dyz : 0.014545 + dx2y2 : 0.019835 + dxy : 0.018512 + f0 : 0.000198 f : 0.001684 + f+1 : 0.000068 + f-1 : 0.000163 + f+2 : 0.000099 + f-2 : 0.000248 + f+3 : 0.000352 + f-3 : 0.000555 + + + + ***************************** + * 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 6.1643 6.0000 -0.1643 3.8372 3.8372 0.0000 + 1 C 6.1688 6.0000 -0.1688 3.7855 3.7855 0.0000 + 2 C 6.2555 6.0000 -0.2555 3.7681 3.7681 0.0000 + 3 C 6.2541 6.0000 -0.2541 3.7684 3.7684 -0.0000 + 4 C 6.1688 6.0000 -0.1688 3.7870 3.7870 -0.0000 + 5 C 6.1635 6.0000 -0.1635 3.8374 3.8374 0.0000 + 6 H 0.8905 1.0000 0.1095 1.0131 1.0131 0.0000 + 7 H 0.8842 1.0000 0.1158 1.0036 1.0036 0.0000 + 8 H 0.8833 1.0000 0.1167 0.9951 0.9951 -0.0000 + 9 H 0.8740 1.0000 0.1260 1.0204 1.0204 0.0000 + 10 H 0.8797 1.0000 0.1203 0.9914 0.9914 0.0000 + 11 H 0.8747 1.0000 0.1253 1.0205 1.0205 -0.0000 + 12 H 0.8799 1.0000 0.1201 0.9918 0.9918 -0.0000 + 13 H 0.8842 1.0000 0.1158 1.0037 1.0037 -0.0000 + 14 H 0.8835 1.0000 0.1165 0.9953 0.9953 -0.0000 + 15 H 0.8911 1.0000 0.1089 1.0133 1.0133 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9595 B( 0-C , 5-C ) : 1.8043 B( 0-C , 6-H ) : 1.0104 +B( 1-C , 2-C ) : 0.8802 B( 1-C , 7-H ) : 0.9685 B( 1-C , 8-H ) : 0.9767 +B( 2-C , 3-C ) : 0.8854 B( 2-C , 9-H ) : 0.9892 B( 2-C , 10-H ) : 0.9898 +B( 3-C , 4-C ) : 0.8810 B( 3-C , 11-H ) : 0.9890 B( 3-C , 12-H ) : 0.9901 +B( 4-C , 5-C ) : 0.9597 B( 4-C , 13-H ) : 0.9685 B( 4-C , 14-H ) : 0.9769 +B( 5-C , 15-H ) : 1.0107 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 23 sec + +Total time .... 23.761 sec +Sum of individual times .... 22.610 sec ( 95.2%) + +SCF preparation .... 0.485 sec ( 2.0%) +Fock matrix formation .... 19.673 sec ( 82.8%) + Startup .... 0.042 sec ( 0.2% of F) + Split-RI-J .... 11.731 sec ( 59.6% of F) + XC integration .... 8.826 sec ( 44.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.714 sec ( 8.1% of XC) + Density eval. .... 2.994 sec ( 33.9% of XC) + XC-Functional eval. .... 0.068 sec ( 0.8% of XC) + XC-Potential eval. .... 4.189 sec ( 47.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.190 sec ( 0.8%) +Total Energy calculation .... 0.076 sec ( 0.3%) +Population analysis .... 0.106 sec ( 0.4%) +Orbital Transformation .... 0.269 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.060 sec ( 4.5%) +SOSCF solution .... 0.752 sec ( 3.2%) +Finished LeanSCF after 23.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 76.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 762 +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 ( 16 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0067, 0.2313, -0.0385) +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 ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 7.2 sec) + DFT XC-terms ... done ( 13.5 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 23 NV= 739 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.4 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 3.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 24.6 sec) + + +Property integrals calculated in 24.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 149.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.786727990358 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 762 +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 ... -0.006672 0.231258 -0.038484 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 48 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 ... 762 +Dimension of the CPSCF-problem ... 16997 +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 = 8.1238e-02 ( 1.0 sec 0/ 3 done) + ITERATION 1: ||err||_max = 9.2759e-04 ( 1.0 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.1386e-05 ( 1.0 sec 3/ 3 done) + +CP-SCF equations solved in 3.1 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 92.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 762 +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 ... -0.006672 0.231258 -0.038484 + +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 ( 16 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 : -234.7867279903578890 Eh +Basis : AO + X Y Z +Electronic contribution: -0.053572300 1.859917382 -0.309641541 +Nuclear contribution : 0.057857428 -2.005255843 0.333694761 + ----------------------------------------- +Total Dipole Moment : 0.004285128 -0.145338461 0.024053220 + ----------------------------------------- +Magnitude (a.u.) : 0.147377705 +Magnitude (Debye) : 0.374604357 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.156633 0.150076 0.084424 +Rotational constants in MHz : 4695.726007 4499.179405 2530.956985 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000331 -0.147377 -0.000165 +x,y,z [Debye]: 0.000842 -0.374603 -0.000420 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.7 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) : + 266.628 5.140 5.971 + 4.338 262.745 -5.500 + 6.506 -6.356 229.247 + +Paramagnetic contribution to the shielding tensor (ppm): + -216.949 9.183 -24.875 + 15.823 -319.037 45.252 + -29.441 46.681 -90.859 + +Total shielding tensor (ppm): + 49.679 14.323 -18.904 + 20.161 -56.292 39.752 + -22.935 40.325 138.388 + + + Diagonalized sT*s matrix: + + sDSO 269.670 261.947 227.002 iso= 252.873 + sPSO -222.680 -326.445 -77.720 iso= -208.948 + --------------- --------------- --------------- + Total 46.990 -64.497 149.282 iso= 43.925 + + Orientation: + X 0.9234636 -0.3375707 -0.1823759 + Y 0.3694920 0.9105063 0.1856177 + Z 0.1033953 -0.2387977 0.9655491 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 245.613 2.025 2.249 + 0.801 247.460 -3.964 + 3.059 -5.072 234.595 + +Paramagnetic contribution to the shielding tensor (ppm): + -107.861 -0.510 -7.794 + -3.044 -92.512 1.944 + -4.745 4.304 -82.292 + +Total shielding tensor (ppm): + 137.752 1.515 -5.545 + -2.243 154.948 -2.020 + -1.686 -0.768 152.302 + + + Diagonalized sT*s matrix: + + sDSO 246.253 232.980 248.435 iso= 242.556 + sPSO -109.374 -80.483 -92.809 iso= -94.222 + --------------- --------------- --------------- + Total 136.879 152.497 155.626 iso= 148.334 + + Orientation: + X -0.9734331 -0.2194803 -0.0652416 + Y -0.0440996 0.4593088 -0.8871813 + Z -0.2246849 0.8607345 0.4567853 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.208 -0.494 -2.427 + -1.439 247.073 -5.369 + -2.408 -6.515 239.091 + +Paramagnetic contribution to the shielding tensor (ppm): + -94.706 -1.872 -0.156 + -0.290 -99.582 3.428 + 5.543 13.169 -86.529 + +Total shielding tensor (ppm): + 154.502 -2.366 -2.583 + -1.728 147.491 -1.941 + 3.135 6.654 152.562 + + + Diagonalized sT*s matrix: + + sDSO 250.001 236.028 249.343 iso= 245.124 + sPSO -103.914 -82.680 -94.223 iso= -93.606 + --------------- --------------- --------------- + Total 146.087 153.348 155.121 iso= 151.518 + + Orientation: + X 0.2273352 0.2850523 -0.9311627 + Y 0.9062580 0.2880161 0.3094239 + Z -0.3563918 0.9142166 0.1928547 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.141 -0.416 -2.632 + 0.530 249.855 1.532 + -3.007 2.613 236.297 + +Paramagnetic contribution to the shielding tensor (ppm): + -94.746 2.199 -0.794 + 2.651 -103.036 2.229 + 5.662 -7.086 -82.807 + +Total shielding tensor (ppm): + 154.395 1.783 -3.426 + 3.181 146.820 3.761 + 2.655 -4.473 153.490 + + + Diagonalized sT*s matrix: + + sDSO 249.999 235.907 249.387 iso= 245.098 + sPSO -103.926 -82.538 -94.125 iso= -93.529 + --------------- --------------- --------------- + Total 146.074 153.370 155.262 iso= 151.568 + + Orientation: + X 0.2787646 -0.2697446 0.9216985 + Y -0.9592178 -0.0314216 0.2809163 + Z -0.0468144 -0.9624191 -0.2675030 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 245.736 -1.360 2.719 + 0.088 248.789 -0.820 + 2.960 0.332 233.037 + +Paramagnetic contribution to the shielding tensor (ppm): + -107.888 -2.865 -7.376 + 0.476 -93.331 1.474 + -5.087 -0.771 -81.284 + +Total shielding tensor (ppm): + 137.848 -4.225 -4.657 + 0.564 155.458 0.654 + -2.127 -0.439 151.753 + + + Diagonalized sT*s matrix: + + sDSO 246.243 232.894 248.426 iso= 242.521 + sPSO -109.344 -80.440 -92.719 iso= -94.168 + --------------- --------------- --------------- + Total 136.900 152.453 155.707 iso= 148.353 + + Orientation: + X 0.9724004 -0.2011365 -0.1182439 + Y 0.0861340 -0.1615275 0.9831021 + Z 0.2168373 0.9661537 0.1397447 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.006 -2.735 7.291 + -1.822 262.559 -5.584 + 7.490 -4.680 228.886 + +Paramagnetic contribution to the shielding tensor (ppm): + -215.368 -10.382 -21.264 + -18.142 -325.187 33.270 + -23.331 31.617 -86.037 + +Total shielding tensor (ppm): + 51.638 -13.117 -13.973 + -19.964 -62.628 27.686 + -15.841 26.938 142.849 + + + Diagonalized sT*s matrix: + + sDSO 269.642 261.907 226.902 iso= 252.817 + sPSO -222.678 -326.345 -77.568 iso= -208.864 + --------------- --------------- --------------- + Total 46.964 -64.438 149.334 iso= 43.953 + + Orientation: + X -0.9414223 0.2848129 -0.1805704 + Y 0.2649314 0.9559289 0.1265357 + Z -0.2086515 -0.0712847 0.9753887 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.751 -5.595 3.172 + -8.444 38.244 -5.426 + 3.984 -5.219 19.049 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.848 5.926 -2.652 + 9.254 -12.901 5.306 + -3.708 4.957 4.654 + +Total shielding tensor (ppm): + 26.903 0.331 0.520 + 0.810 25.342 -0.120 + 0.276 -0.262 23.703 + + + Diagonalized sT*s matrix: + + sDSO 17.464 42.924 28.655 iso= 29.681 + sPSO 6.149 -17.709 -1.536 iso= -4.365 + --------------- --------------- --------------- + Total 23.613 25.215 27.119 iso= 25.316 + + Orientation: + X -0.1468953 -0.2689813 -0.9518775 + Y 0.1553555 0.9440998 -0.2907582 + Z 0.9768759 -0.1905904 -0.0968961 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.573 3.548 5.580 + 1.409 25.601 4.113 + 4.251 1.569 34.636 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.768 -2.696 -1.683 + -0.121 1.801 -3.222 + -0.170 -0.191 -3.501 + +Total shielding tensor (ppm): + 28.340 0.852 3.897 + 1.288 27.402 0.891 + 4.081 1.379 31.135 + + + Diagonalized sT*s matrix: + + sDSO 25.107 24.756 37.947 iso= 29.270 + sPSO 0.376 2.329 -3.637 iso= -0.311 + --------------- --------------- --------------- + Total 25.482 27.085 34.310 iso= 28.959 + + Orientation: + X 0.8209029 0.0135101 0.5709079 + Y -0.1367943 -0.9659624 0.2195540 + Z -0.5544418 0.2583295 0.7911133 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.187 0.089 -6.669 + -1.733 23.796 1.072 + -4.061 1.967 25.401 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.584 -2.143 4.586 + -0.306 3.533 -1.383 + 1.159 -2.306 0.893 + +Total shielding tensor (ppm): + 33.603 -2.054 -2.084 + -2.038 27.329 -0.311 + -2.902 -0.339 26.295 + + + Diagonalized sT*s matrix: + + sDSO 24.395 23.354 39.636 iso= 29.128 + sPSO 0.686 3.954 -4.798 iso= -0.053 + --------------- --------------- --------------- + Total 25.081 27.308 34.838 iso= 29.076 + + Orientation: + X 0.3418534 0.0901635 -0.9354180 + Y 0.4360808 0.8665092 0.2428895 + Z 0.8324481 -0.4909504 0.2569006 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.832 0.650 -2.153 + 0.810 27.655 -0.990 + -1.357 2.043 38.572 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.335 -1.057 0.325 + -1.388 -1.426 -0.339 + 0.008 -3.409 -4.260 + +Total shielding tensor (ppm): + 28.166 -0.408 -1.827 + -0.578 26.230 -1.329 + -1.350 -1.366 34.312 + + + Diagonalized sT*s matrix: + + sDSO 28.219 24.481 38.358 iso= 30.353 + sPSO -2.463 3.606 -3.493 iso= -0.784 + --------------- --------------- --------------- + Total 25.756 28.087 34.865 iso= 29.569 + + Orientation: + X 0.3237057 0.9214027 -0.2150157 + Y 0.9237642 -0.3569246 -0.1387969 + Z 0.2046322 0.1536944 0.9666973 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.366 8.169 0.526 + 7.860 37.892 1.266 + -1.338 -0.570 25.062 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.217 -4.812 -0.510 + -4.757 -4.530 -1.965 + 1.474 0.243 0.162 + +Total shielding tensor (ppm): + 29.584 3.357 0.016 + 3.103 33.362 -0.699 + 0.136 -0.327 25.224 + + + Diagonalized sT*s matrix: + + sDSO 25.199 22.199 41.922 iso= 29.773 + sPSO -0.032 5.572 -6.691 iso= -0.384 + --------------- --------------- --------------- + Total 25.167 27.771 35.231 iso= 29.390 + + Orientation: + X -0.0872316 -0.8651643 -0.4938434 + Y 0.0996701 0.4856659 -0.8684437 + Z 0.9911894 -0.1249772 0.0438656 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.947 -1.498 -1.944 + -1.366 28.344 4.366 + -1.004 1.385 37.752 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.205 1.339 -0.065 + 1.531 -0.431 -0.945 + -0.617 2.100 -5.088 + +Total shielding tensor (ppm): + 28.152 -0.159 -2.009 + 0.165 27.912 3.421 + -1.620 3.485 32.664 + + + Diagonalized sT*s matrix: + + sDSO 28.216 24.474 38.353 iso= 30.348 + sPSO -2.461 3.631 -3.485 iso= -0.771 + --------------- --------------- --------------- + Total 25.755 28.105 34.868 iso= 29.576 + + Orientation: + X -0.3723072 0.8988454 -0.2312234 + Y 0.7878650 0.4377670 0.4331614 + Z -0.4905671 0.0209037 0.8711527 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.300 -8.094 3.431 + -8.405 35.442 -4.878 + 1.465 -3.157 26.577 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.650 4.742 -2.260 + 5.339 -2.971 3.057 + -0.241 0.967 -0.832 + +Total shielding tensor (ppm): + 29.950 -3.352 1.171 + -3.066 32.472 -1.821 + 1.224 -2.190 25.745 + + + Diagonalized sT*s matrix: + + sDSO 25.187 22.206 41.926 iso= 29.773 + sPSO -0.022 5.564 -6.694 iso= -0.384 + --------------- --------------- --------------- + Total 25.165 27.770 35.232 iso= 29.389 + + Orientation: + X -0.0902974 0.8358623 -0.5414616 + Y 0.2233181 0.5468317 0.8069103 + Z 0.9705542 -0.0480563 -0.2360406 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.757 -1.363 6.546 + 0.195 24.728 -0.395 + 4.459 2.050 35.294 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.627 1.891 -2.583 + -0.022 2.413 1.105 + -0.149 -1.810 -3.946 + +Total shielding tensor (ppm): + 28.383 0.528 3.963 + 0.174 27.141 0.711 + 4.310 0.240 31.348 + + + Diagonalized sT*s matrix: + + sDSO 25.087 24.755 37.936 iso= 29.259 + sPSO 0.384 2.337 -3.627 iso= -0.302 + --------------- --------------- --------------- + Total 25.471 27.092 34.309 iso= 28.957 + + Orientation: + X 0.8163353 0.0442518 0.5758806 + Y -0.0027712 -0.9967491 0.0805205 + Z -0.5775716 0.0673276 0.8135589 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.133 -1.420 -6.374 + 1.167 22.977 -0.620 + -4.459 -1.391 26.271 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.738 3.017 3.666 + 0.151 4.582 0.389 + 0.986 1.141 -0.008 + +Total shielding tensor (ppm): + 33.396 1.597 -2.707 + 1.318 27.560 -0.231 + -3.473 -0.250 26.263 + + + Diagonalized sT*s matrix: + + sDSO 24.394 23.351 39.636 iso= 29.127 + sPSO 0.681 3.955 -4.800 iso= -0.055 + --------------- --------------- --------------- + Total 25.075 27.306 34.837 iso= 29.073 + + Orientation: + X 0.3588735 0.1416948 0.9225684 + Y -0.1239312 -0.9724252 0.1975607 + Z 0.9251221 -0.1852343 -0.3314172 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.939 5.825 1.151 + 8.780 40.331 -1.587 + 1.016 -1.768 17.791 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.985 -5.876 -0.559 + -9.362 -15.083 1.203 + -0.507 1.519 5.956 + +Total shielding tensor (ppm): + 26.954 -0.051 0.592 + -0.582 25.248 -0.384 + 0.509 -0.249 23.748 + + + Diagonalized sT*s matrix: + + sDSO 17.476 42.898 28.688 iso= 29.687 + sPSO 6.137 -17.679 -1.570 iso= -4.371 + --------------- --------------- --------------- + Total 23.613 25.219 27.117 iso= 25.316 + + Orientation: + X -0.1474273 0.2120693 -0.9660703 + Y 0.1611058 0.9688477 0.1880934 + Z 0.9758638 -0.1279094 -0.1770002 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 43.925 158.035 + 1 C 148.334 10.938 + 2 C 151.518 5.404 + 3 C 151.568 5.540 + 4 C 148.353 11.031 + 5 C 43.953 158.071 + 6 H 25.316 2.705 + 7 H 28.959 8.026 + 8 H 29.076 8.644 + 9 H 29.569 7.943 + 10 H 29.390 8.762 + 11 H 29.576 7.938 + 12 H 29.389 8.764 + 13 H 28.957 8.027 + 14 H 29.073 8.646 + 15 H 25.316 2.702 + + +NMR shielding tensor and spin rotation calculation done in 1.7 sec + +Maximum memory used throughout the entire PROP-calculation: 71.3 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 ... 59.605 sec (= 0.993 min) +Startup calculation ... 2.163 sec (= 0.036 min) 3.6 % +SCF iterations ... 25.194 sec (= 0.420 min) 42.3 % +Property integrals ... 25.404 sec (= 0.423 min) 42.6 % +SCF Response ... 4.133 sec (= 0.069 min) 6.9 % +Property calculations ... 2.711 sec (= 0.045 min) 4.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 478 msec diff --git a/Butadien/p_{0,7}/orca_opt.out b/Butadien/p_{0,7}/orca_opt.out new file mode 100644 index 0000000..fb4be47 --- /dev/null +++ b/Butadien/p_{0,7}/orca_opt.out @@ -0,0 +1,12345 @@ + + ***************** + * 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 11:59:21 2026 + * Host name: algochem-pc1 + * Process ID: 31812 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} + *********************************** + + + +*************************************** +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 .... 78 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4841 0.442183 + 2. B(C 2,C 1) 1.4709 0.464097 + 3. B(C 3,C 2) 1.4724 0.461548 + 4. B(C 4,C 3) 1.4677 0.469615 + 5. B(C 5,C 4) 1.4779 0.452398 + 6. B(C 5,C 0) 1.3082 0.843823 + 7. B(H 6,C 0) 1.0851 0.366600 + 8. B(H 7,C 1) 1.1142 0.329499 + 9. B(H 8,C 1) 1.1215 0.320808 + 10. B(H 9,C 2) 1.1325 0.307991 + 11. B(H 10,C 2) 1.1322 0.308422 + 12. B(H 11,C 3) 1.1332 0.307258 + 13. B(H 12,C 3) 1.1328 0.307659 + 14. B(H 13,C 4) 1.1316 0.309058 + 15. B(H 14,C 4) 1.1116 0.332678 + 16. B(H 15,C 5) 1.0806 0.372775 + 17. A(C 1,C 0,C 5) 124.5403 0.431749 + 18. A(C 1,C 0,H 6) 116.7557 0.334465 + 19. A(C 5,C 0,H 6) 118.7041 0.373125 + 20. A(C 0,C 1,H 8) 104.8061 0.327162 + 21. A(C 0,C 1,C 2) 115.1712 0.388370 + 22. A(C 2,C 1,H 8) 113.9908 0.329784 + 23. A(C 0,C 1,H 7) 104.5422 0.328608 + 24. A(H 7,C 1,H 8) 103.1903 0.281717 + 25. A(C 2,C 1,H 7) 113.8677 0.331245 + 26. A(C 3,C 2,H 9) 112.3994 0.327275 + 27. A(C 1,C 2,H 9) 106.4750 0.327572 + 28. A(C 1,C 2,C 3) 120.3606 0.391289 + 29. A(H 9,C 2,H 10) 100.8884 0.277111 + 30. A(C 3,C 2,H 10) 107.8828 0.327350 + 31. A(C 1,C 2,H 10) 106.9837 0.327648 + 32. A(C 2,C 3,C 4) 120.3231 0.392099 + 33. A(H 11,C 3,H 12) 100.4456 0.276904 + 34. A(C 4,C 3,H 12) 107.5700 0.328153 + 35. A(C 2,C 3,H 12) 107.9250 0.327217 + 36. A(C 4,C 3,H 11) 106.2891 0.328082 + 37. A(C 2,C 3,H 11) 112.3930 0.327146 + 38. A(H 13,C 4,H 14) 102.3676 0.280512 + 39. A(C 3,C 4,H 14) 114.8124 0.332423 + 40. A(C 5,C 4,H 13) 104.1454 0.326383 + 41. A(C 3,C 4,H 13) 112.4808 0.328399 + 42. A(C 5,C 4,H 14) 105.7179 0.330373 + 43. A(C 3,C 4,C 5) 115.9020 0.390728 + 44. A(C 4,C 5,H 15) 117.5701 0.336671 + 45. A(C 0,C 5,H 15) 119.1948 0.374202 + 46. A(C 0,C 5,C 4) 123.2350 0.433525 + 47. D(H 7,C 1,C 0,C 5) -128.4006 0.014425 + 48. D(H 7,C 1,C 0,H 6) 51.5960 0.014425 + 49. D(C 2,C 1,C 0,H 6) 177.3131 0.014425 + 50. D(H 8,C 1,C 0,C 5) 123.3953 0.014425 + 51. D(C 2,C 1,C 0,C 5) -2.6835 0.014425 + 52. D(C 3,C 2,C 1,H 7) 120.4588 0.017016 + 53. D(C 3,C 2,C 1,C 0) -0.2930 0.017016 + 54. D(H 9,C 2,C 1,H 8) 7.8238 0.017016 + 55. D(H 9,C 2,C 1,H 7) -110.2126 0.017016 + 56. D(H 9,C 2,C 1,C 0) 129.0356 0.017016 + 57. D(C 3,C 2,C 1,H 8) -121.5049 0.017016 + 58. D(C 4,C 3,C 2,H 10) 128.7827 0.016829 + 59. D(C 4,C 3,C 2,H 9) -120.8724 0.016829 + 60. D(H 11,C 3,C 2,C 1) -120.5523 0.016829 + 61. D(C 4,C 3,C 2,C 1) 5.7775 0.016829 + 62. D(H 11,C 3,C 2,H 10) 2.4529 0.016829 + 63. D(H 11,C 3,C 2,H 9) 112.7979 0.016829 + 64. D(H 13,C 4,C 3,H 11) -119.3758 0.017426 + 65. D(H 13,C 4,C 3,C 2) 111.5220 0.017426 + 66. D(C 5,C 4,C 3,H 12) -132.1468 0.017426 + 67. D(C 5,C 4,C 3,H 11) 120.9560 0.017426 + 68. D(H 13,C 4,C 3,H 12) -12.4786 0.017426 + 69. D(C 5,C 4,C 3,C 2) -8.1462 0.017426 + 70. D(C 0,C 5,C 4,H 14) 133.8727 0.015092 + 71. D(C 0,C 5,C 4,H 13) -118.6465 0.015092 + 72. D(C 0,C 5,C 4,C 3) 5.4616 0.015092 + 73. D(H 15,C 5,C 0,H 6) 0.0001 0.052070 + 74. D(H 15,C 5,C 0,C 1) 179.9967 0.052070 + 75. D(C 4,C 5,C 0,H 6) -179.9968 0.052070 + 76. D(H 15,C 5,C 4,C 3) -174.5353 0.015092 + 77. D(C 4,C 5,C 0,C 1) -0.0002 0.052070 + 78. D(H 15,C 5,C 4,H 13) 61.3566 0.015092 + ----------------------------------------------------------------- + +Number of atoms .... 16 +Number of degrees of freedom .... 78 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.694735 1.341369 -0.300805 + C -1.487199 0.103257 -0.096739 + C -0.696430 -1.111670 0.152847 + C 0.774427 -1.049585 0.181027 + C 1.463489 0.242897 0.086769 + C 0.609270 1.408987 -0.220955 + H -1.250285 2.244494 -0.531536 + H -2.141481 0.038434 -0.996238 + H -2.206807 0.355840 0.725464 + H -1.126207 -1.588602 1.085851 + H -0.997427 -1.869357 -0.632721 + H 1.249857 -1.720833 -0.598416 + H 1.126653 -1.556429 1.130964 + H 1.983167 0.527513 1.050857 + H 2.294765 0.275665 -0.650438 + H 1.098943 2.358020 -0.385931 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.312859 2.534820 -0.568439 + 1 C 6.0000 0 12.011 -2.810399 0.195127 -0.182810 + 2 C 6.0000 0 12.011 -1.316062 -2.100752 0.288839 + 3 C 6.0000 0 12.011 1.463455 -1.983428 0.342091 + 4 C 6.0000 0 12.011 2.765593 0.459009 0.163970 + 5 C 6.0000 0 12.011 1.151353 2.662600 -0.417544 + 6 H 1.0000 0 1.008 -2.362696 4.241479 -1.004457 + 7 H 1.0000 0 1.008 -4.046813 0.072630 -1.882617 + 8 H 1.0000 0 1.008 -4.170261 0.672440 1.370928 + 9 H 1.0000 0 1.008 -2.128223 -3.002023 2.051961 + 10 H 1.0000 0 1.008 -1.884864 -3.532573 -1.195669 + 11 H 1.0000 0 1.008 2.361887 -3.251903 -1.130842 + 12 H 1.0000 0 1.008 2.129066 -2.941225 2.137212 + 13 H 1.0000 0 1.008 3.747643 0.996855 1.985832 + 14 H 1.0000 0 1.008 4.336477 0.520931 -1.229150 + 15 H 1.0000 0 1.008 2.076701 4.456012 -0.729304 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.484103584052 0.00000000 0.00000000 + C 2 1 0 1.470937251580 115.17116081 0.00000000 + C 3 2 1 1.472436407480 120.36055391 359.70702700 + C 4 3 2 1.467719568151 120.32311263 5.77745672 + C 1 2 3 1.308196184236 124.54026128 357.31647030 + H 1 2 3 1.085130113160 116.75565255 177.31311572 + H 2 1 3 1.114174765400 104.54223123 234.28289074 + H 2 1 3 1.121450676027 104.80605979 126.07883565 + H 3 2 1 1.132549719160 106.47503918 129.03564789 + H 3 2 1 1.132168656430 106.98372418 236.27070613 + H 4 3 2 1.133198549528 112.39296396 239.44771107 + H 4 3 2 1.132843457580 107.92500847 129.60905927 + H 5 4 3 1.131608219696 112.48080150 111.52199218 + H 5 4 3 1.111560925388 114.81242822 228.05370864 + H 6 1 2 1.080583343659 119.19483156 179.99666106 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.804549328229 0.00000000 0.00000000 + C 2 1 0 2.779668565669 115.17116081 0.00000000 + C 3 2 1 2.782501559753 120.36055391 359.70702700 + C 4 3 2 2.773588025202 120.32311263 5.77745672 + C 1 2 3 2.472132517646 124.54026128 357.31647030 + H 1 2 3 2.050598733543 116.75565255 177.31311572 + H 2 1 3 2.105485171932 104.54223123 234.28289074 + H 2 1 3 2.119234650392 104.80605979 126.07883565 + H 3 2 1 2.140208802261 106.47503918 129.03564789 + H 3 2 1 2.139488698062 106.98372418 236.27070613 + H 4 3 2 2.141434913965 112.39296396 239.44771107 + H 4 3 2 2.140763887430 107.92500847 129.60905927 + H 5 4 3 2.138429626120 112.48080150 111.52199218 + H 5 4 3 2.100545730151 114.81242822 228.05370864 + H 6 1 2 2.042006584393 119.19483156 179.99666106 + +--------------------- +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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2184 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5940 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 824 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.12 + MB left = 4089.88 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 238.443696954035 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.655e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68086 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4255 +Grids setup in 0.2 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: 18.0 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 .... 404 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 46 + Basis Dimension Dim .... 134 + Nuclear Repulsion ENuc .... 238.4436969540 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 ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 45.994132526 + EX = -33.669657798 + EC = -1.505964864 + EX+EC = -35.175622662 +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.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 8.6 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 -233.9386140499438795 0.00e+00 1.22e-02 6.03e-02 1.43e-01 0.700 0.1 + 2 -234.0280720440894413 -8.95e-02 9.04e-03 3.56e-02 6.57e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.0577282141526041 -2.97e-02 3.86e-03 1.32e-02 1.80e-02 0.700 0.1 + 4 -234.0756042552060592 -1.79e-02 6.11e-03 1.96e-02 1.10e-02 0.000 0.1 + 5 -234.1168793613083210 -4.13e-02 1.63e-03 6.78e-03 5.88e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -234.1173200140441679 -4.41e-04 6.56e-04 3.21e-03 1.46e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -234.1173513704152072 -3.14e-05 4.59e-04 2.29e-03 3.09e-04 0.1 + 8 -234.1173520638956518 -6.93e-07 8.82e-05 4.87e-04 3.00e-04 0.1 + 9 -234.1173540125847978 -1.95e-06 1.04e-04 5.17e-04 8.06e-05 0.1 + 10 -234.1173541725209191 -1.60e-07 3.10e-05 1.51e-04 3.71e-05 0.1 + 11 -234.1173542389569491 -6.64e-08 1.62e-05 1.09e-04 2.76e-05 0.1 + 12 -234.1173542270445012 1.19e-08 9.83e-06 6.91e-05 4.69e-05 0.1 + 13 -234.1173542442711266 -1.72e-08 4.49e-06 2.35e-05 5.34e-06 0.1 + 14 -234.1173542442737983 -2.67e-12 2.69e-06 1.18e-05 6.52e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.11735424557898 Eh -6370.65709 eV + +Components: +Nuclear Repulsion : 238.44369695403483 Eh 6488.38286 eV +Electronic Energy : -472.56105119961381 Eh -12859.03994 eV +One Electron Energy: -786.37828159401170 Eh -21398.44092 eV +Two Electron Energy: 313.81723039439788 Eh 8539.40097 eV + +Virial components: +Potential Energy : -465.83015732776147 Eh -12675.88301 eV +Kinetic Energy : 231.71280308218249 Eh 6305.22592 eV +Virial Ratio : 2.01037729090241 + +DFT components: +N(Alpha) : 23.000000569087 electrons +N(Beta) : 23.000000569087 electrons +N(Total) : 46.000001138174 electrons +E(X) : -34.463198229006 Eh +E(C) : -1.516739825746 Eh +E(XC) : -35.979938054752 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.6716e-12 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1758e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6927e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4604e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.5250e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7445e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.889607 -269.1099 + 1 2.0000 -9.889592 -269.1095 + 2 2.0000 -9.889417 -269.1047 + 3 2.0000 -9.889134 -269.0970 + 4 2.0000 -9.873474 -268.6709 + 5 2.0000 -9.872758 -268.6514 + 6 2.0000 -0.756954 -20.5978 + 7 2.0000 -0.672490 -18.2994 + 8 2.0000 -0.666809 -18.1448 + 9 2.0000 -0.552075 -15.0227 + 10 2.0000 -0.533382 -14.5141 + 11 2.0000 -0.444741 -12.1020 + 12 2.0000 -0.422807 -11.5052 + 13 2.0000 -0.407867 -11.0986 + 14 2.0000 -0.380745 -10.3606 + 15 2.0000 -0.370674 -10.0866 + 16 2.0000 -0.345742 -9.4081 + 17 2.0000 -0.334615 -9.1053 + 18 2.0000 -0.323466 -8.8020 + 19 2.0000 -0.283514 -7.7148 + 20 2.0000 -0.264927 -7.2090 + 21 2.0000 -0.245731 -6.6867 + 22 2.0000 -0.200150 -5.4464 + 23 0.0000 0.010390 0.2827 + 24 0.0000 0.020097 0.5469 + 25 0.0000 0.035085 0.9547 + 26 0.0000 0.062267 1.6944 + 27 0.0000 0.071610 1.9486 + 28 0.0000 0.092075 2.5055 + 29 0.0000 0.106025 2.8851 + 30 0.0000 0.108621 2.9557 + 31 0.0000 0.140565 3.8250 + 32 0.0000 0.152930 4.1614 + 33 0.0000 0.194520 5.2931 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.133504 + 1 C : 0.084669 + 2 C : -0.001802 + 3 C : 0.002764 + 4 C : 0.072708 + 5 C : -0.116723 + 6 H : -0.018217 + 7 H : 0.017431 + 8 H : 0.020928 + 9 H : 0.014405 + 10 H : 0.013668 + 11 H : 0.016512 + 12 H : 0.011397 + 13 H : 0.021444 + 14 H : 0.015091 + 15 H : -0.020770 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.184404 s : 3.184404 + pz : 1.026181 p : 2.913533 + px : 0.974077 + py : 0.913275 + dz2 : 0.002159 d : 0.035567 + dxz : 0.008399 + dyz : 0.002729 + dx2y2 : 0.009405 + dxy : 0.012875 + + 1 C s : 2.871064 s : 2.871064 + pz : 0.996553 p : 3.007916 + px : 1.041609 + py : 0.969754 + dz2 : 0.004449 d : 0.036351 + dxz : 0.009124 + dyz : 0.006786 + dx2y2 : 0.007899 + dxy : 0.008094 + + 2 C s : 2.946851 s : 2.946851 + pz : 1.023691 p : 3.019610 + px : 0.969682 + py : 1.026237 + dz2 : 0.004196 d : 0.035341 + dxz : 0.007676 + dyz : 0.006819 + dx2y2 : 0.008167 + dxy : 0.008482 + + 3 C s : 2.944219 s : 2.944219 + pz : 1.022620 p : 3.017547 + px : 0.975464 + py : 1.019463 + dz2 : 0.004317 d : 0.035469 + dxz : 0.007402 + dyz : 0.006817 + dx2y2 : 0.007932 + dxy : 0.009001 + + 4 C s : 2.880146 s : 2.880146 + pz : 1.001272 p : 3.010482 + px : 1.036293 + py : 0.972917 + dz2 : 0.004602 d : 0.036665 + dxz : 0.008285 + dyz : 0.007419 + dx2y2 : 0.008319 + dxy : 0.008041 + + 5 C s : 3.183591 s : 3.183591 + pz : 1.024172 p : 2.897412 + px : 0.983256 + py : 0.889984 + dz2 : 0.002541 d : 0.035720 + dxz : 0.008596 + dyz : 0.002253 + dx2y2 : 0.009947 + dxy : 0.012383 + + 6 H s : 0.995311 s : 0.995311 + pz : 0.005543 p : 0.022906 + px : 0.006789 + py : 0.010574 + + 7 H s : 0.959794 s : 0.959794 + pz : 0.010522 p : 0.022775 + px : 0.007769 + py : 0.004484 + + 8 H s : 0.956616 s : 0.956616 + pz : 0.009454 p : 0.022456 + px : 0.008165 + py : 0.004837 + + 9 H s : 0.963668 s : 0.963668 + pz : 0.010399 p : 0.021927 + px : 0.005150 + py : 0.006379 + + 10 H s : 0.964032 s : 0.964032 + pz : 0.008907 p : 0.022300 + px : 0.005113 + py : 0.008280 + + 11 H s : 0.961461 s : 0.961461 + pz : 0.008974 p : 0.022026 + px : 0.005424 + py : 0.007628 + + 12 H s : 0.966418 s : 0.966418 + pz : 0.010583 p : 0.022185 + px : 0.005287 + py : 0.006315 + + 13 H s : 0.956242 s : 0.956242 + pz : 0.010786 p : 0.022314 + px : 0.006663 + py : 0.004865 + + 14 H s : 0.962174 s : 0.962174 + pz : 0.009023 p : 0.022735 + px : 0.009514 + py : 0.004197 + + 15 H s : 0.997636 s : 0.997636 + pz : 0.005410 p : 0.023134 + px : 0.006230 + py : 0.011494 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.060419 + 1 C : -0.052893 + 2 C : -0.059344 + 3 C : -0.059390 + 4 C : -0.053745 + 5 C : -0.060656 + 6 H : 0.021577 + 7 H : 0.037673 + 8 H : 0.039183 + 9 H : 0.035821 + 10 H : 0.038933 + 11 H : 0.036701 + 12 H : 0.038069 + 13 H : 0.040344 + 14 H : 0.036204 + 15 H : 0.021942 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.858413 s : 2.858413 + pz : 1.001046 p : 3.107171 + px : 1.087747 + py : 1.018377 + dz2 : 0.005657 d : 0.094836 + dxz : 0.017826 + dyz : 0.005400 + dx2y2 : 0.027824 + dxy : 0.038129 + + 1 C s : 2.824763 s : 2.824763 + pz : 1.053122 p : 3.132938 + px : 1.038719 + py : 1.041097 + dz2 : 0.012255 d : 0.095191 + dxz : 0.025918 + dyz : 0.013425 + dx2y2 : 0.018716 + dxy : 0.024878 + + 2 C s : 2.826941 s : 2.826941 + pz : 1.067046 p : 3.138951 + px : 1.033153 + py : 1.038752 + dz2 : 0.011985 d : 0.093452 + dxz : 0.016453 + dyz : 0.018785 + dx2y2 : 0.023613 + dxy : 0.022616 + + 3 C s : 2.826591 s : 2.826591 + pz : 1.067357 p : 3.138952 + px : 1.032897 + py : 1.038698 + dz2 : 0.012474 d : 0.093848 + dxz : 0.016146 + dyz : 0.018070 + dx2y2 : 0.023671 + dxy : 0.023487 + + 4 C s : 2.824649 s : 2.824649 + pz : 1.052522 p : 3.133027 + px : 1.039450 + py : 1.041055 + dz2 : 0.012898 d : 0.096070 + dxz : 0.023445 + dyz : 0.014899 + dx2y2 : 0.020223 + dxy : 0.024604 + + 5 C s : 2.856210 s : 2.856210 + pz : 0.999949 p : 3.108870 + px : 1.088642 + py : 1.020279 + dz2 : 0.006431 d : 0.095575 + dxz : 0.018294 + dyz : 0.004495 + dx2y2 : 0.029090 + dxy : 0.037266 + + 6 H s : 0.908808 s : 0.908808 + pz : 0.017263 p : 0.069615 + px : 0.019124 + py : 0.033227 + + 7 H s : 0.897577 s : 0.897577 + pz : 0.029981 p : 0.064749 + px : 0.021822 + py : 0.012946 + + 8 H s : 0.897412 s : 0.897412 + pz : 0.026201 p : 0.063405 + px : 0.023066 + py : 0.014137 + + 9 H s : 0.903104 s : 0.903104 + pz : 0.029116 p : 0.061075 + px : 0.014877 + py : 0.017082 + + 10 H s : 0.899627 s : 0.899627 + pz : 0.024427 p : 0.061439 + px : 0.013630 + py : 0.023383 + + 11 H s : 0.902226 s : 0.902226 + pz : 0.024311 p : 0.061073 + px : 0.015644 + py : 0.021119 + + 12 H s : 0.900752 s : 0.900752 + pz : 0.029676 p : 0.061179 + px : 0.014205 + py : 0.017298 + + 13 H s : 0.897518 s : 0.897518 + pz : 0.030408 p : 0.062139 + px : 0.017728 + py : 0.014003 + + 14 H s : 0.898843 s : 0.898843 + pz : 0.024892 p : 0.064952 + px : 0.027591 + py : 0.012469 + + 15 H s : 0.907686 s : 0.907686 + pz : 0.016932 p : 0.070372 + px : 0.017822 + py : 0.035619 + + + + ***************************** + * 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 6.1335 6.0000 -0.1335 4.0604 4.0604 0.0000 + 1 C 5.9153 6.0000 0.0847 4.0077 4.0077 -0.0000 + 2 C 6.0018 6.0000 -0.0018 4.1793 4.1793 -0.0000 + 3 C 5.9972 6.0000 0.0028 4.1773 4.1773 -0.0000 + 4 C 5.9273 6.0000 0.0727 4.0121 4.0121 0.0000 + 5 C 6.1167 6.0000 -0.1167 4.0551 4.0551 0.0000 + 6 H 1.0182 1.0000 -0.0182 0.9801 0.9801 -0.0000 + 7 H 0.9826 1.0000 0.0174 0.9740 0.9740 -0.0000 + 8 H 0.9791 1.0000 0.0209 0.9741 0.9741 -0.0000 + 9 H 0.9856 1.0000 0.0144 0.9693 0.9693 -0.0000 + 10 H 0.9863 1.0000 0.0137 0.9686 0.9686 -0.0000 + 11 H 0.9835 1.0000 0.0165 0.9691 0.9691 -0.0000 + 12 H 0.9886 1.0000 0.0114 0.9686 0.9686 -0.0000 + 13 H 0.9786 1.0000 0.0214 0.9726 0.9726 0.0000 + 14 H 0.9849 1.0000 0.0151 0.9743 0.9743 0.0000 + 15 H 1.0208 1.0000 -0.0208 0.9802 0.9802 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0517 B( 0-C , 5-C ) : 1.9117 B( 0-C , 6-H ) : 0.9639 +B( 1-C , 2-C ) : 1.1291 B( 1-C , 7-H ) : 0.9008 B( 1-C , 8-H ) : 0.9010 +B( 2-C , 3-C ) : 1.1526 B( 2-C , 9-H ) : 0.9199 B( 2-C , 10-H ) : 0.9158 +B( 3-C , 4-C ) : 1.1297 B( 3-C , 11-H ) : 0.9209 B( 3-C , 12-H ) : 0.9155 +B( 4-C , 5-C ) : 1.0532 B( 4-C , 13-H ) : 0.8931 B( 4-C , 14-H ) : 0.9067 +B( 5-C , 15-H ) : 0.9670 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.589 sec +Sum of individual times .... 1.505 sec ( 94.7%) + +SCF preparation .... 0.430 sec ( 27.1%) +Fock matrix formation .... 0.955 sec ( 60.1%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.248 sec ( 26.0% of F) + XC integration .... 0.716 sec ( 75.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.182 sec ( 25.5% of XC) + Density eval. .... 0.092 sec ( 12.8% of XC) + XC-Functional eval. .... 0.034 sec ( 4.7% of XC) + XC-Potential eval. .... 0.118 sec ( 16.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.015 sec ( 1.0%) +Total Energy calculation .... 0.009 sec ( 0.6%) +Population analysis .... 0.005 sec ( 0.3%) +Orbital Transformation .... 0.007 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.041 sec ( 2.6%) +SOSCF solution .... 0.041 sec ( 2.6%) +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.013160132 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.130514377879 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000184750 0.000313408 -0.000070391 + 2 C : -0.000368128 0.000005619 -0.000020096 + 3 C : -0.000177043 -0.000295496 0.000038836 + 4 C : 0.000198235 -0.000279240 0.000050638 + 5 C : 0.000363497 0.000040788 0.000030636 + 6 C : 0.000165288 0.000332229 -0.000047370 + 7 H : -0.000051640 0.000097823 -0.000023328 + 8 H : -0.000103076 0.000002177 -0.000034774 + 9 H : -0.000107090 0.000012274 0.000022659 + 10 H : -0.000058114 -0.000088961 0.000043824 + 11 H : -0.000051151 -0.000098327 -0.000017181 + 12 H : 0.000064884 -0.000093399 -0.000016131 + 13 H : 0.000057684 -0.000085206 0.000044998 + 14 H : 0.000100821 0.000021834 0.000035588 + 15 H : 0.000105676 0.000012294 -0.000020714 + 16 H : 0.000044908 0.000102181 -0.000017193 + +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 ... 0.0009553550 +RMS gradient ... 0.0001378936 +MAX gradient ... 0.0003681283 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.031383009 -0.002533060 0.003086985 + 2 C : 0.027657461 -0.042323491 0.007414181 + 3 C : 0.043616679 0.057419214 -0.001033544 + 4 C : -0.046679621 0.054079182 -0.012869207 + 5 C : -0.031499995 -0.046174650 -0.012113347 + 6 C : -0.025658425 -0.000004928 0.000556769 + 7 H : 0.008134051 -0.010108288 0.002263233 + 8 H : 0.001500680 0.005689543 -0.001042630 + 9 H : -0.001699070 0.006327920 0.001578628 + 10 H : -0.010615184 -0.004308357 0.007600704 + 11 H : -0.003213255 -0.006878046 -0.008249813 + 12 H : 0.011785205 -0.005729639 -0.005545954 + 13 H : 0.003221727 -0.005020437 0.009967793 + 14 H : 0.001946993 0.005883680 0.005975701 + 15 H : -0.001300882 0.006850109 0.000581214 + 16 H : -0.008579375 -0.013168752 0.001829287 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001184520 0.0000211563 -0.0001168615 + +Norm of the Cartesian gradient ... 0.1388939798 +RMS gradient ... 0.0200476192 +MAX gradient ... 0.0574192142 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.346 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 3.1%) +RI-J Coulomb gradient .... 0.080 sec ( 23.2%) +XC gradient .... 0.215 sec ( 62.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.130514378 Eh +Current gradient norm .... 0.138893980 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 .... 0.973419910 +Lowest eigenvalues of augmented Hessian: + -0.023397497 0.016052091 0.017080496 0.025938583 0.029232240 +Length of the computed step .... 0.235281486 +The final length of the internal step .... 0.235281486 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0266403823 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0436972058 RMS(Int)= 1.0052239726 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0121560102 0.0001000000 NO + MAX gradient 0.0491746320 0.0003000000 NO + RMS step 0.0266403823 0.0020000000 NO + MAX step 0.0977311028 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0517 Max(Angles) 1.59 + Max(Dihed) 2.27 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) 1.4841 -0.016406 0.0187 1.5028 + 2. B(C 2,C 1) 1.4709 -0.047276 0.0508 1.5217 + 3. B(C 3,C 2) 1.4724 -0.047928 0.0517 1.5242 + 4. B(C 4,C 3) 1.4677 -0.047994 0.0515 1.5193 + 5. B(C 5,C 4) 1.4779 -0.019735 0.0225 1.5004 + 6. B(C 5,C 0) 1.3082 -0.049175 0.0303 1.3385 + 7. B(H 6,C 0) 1.0851 -0.013058 0.0177 1.1028 + 8. B(H 7,C 1) 1.1142 -0.000370 0.0006 1.1147 + 9. B(H 8,C 1) 1.1215 0.003672 -0.0056 1.1158 + 10. B(H 9,C 2) 1.1325 0.012105 -0.0193 1.1132 + 11. B(H 10,C 2) 1.1322 0.011180 -0.0178 1.1143 + 12. B(H 11,C 3) 1.1332 0.012151 -0.0194 1.1138 + 13. B(H 12,C 3) 1.1328 0.011608 -0.0186 1.1143 + 14. B(H 13,C 4) 1.1316 0.007465 -0.0119 1.1197 + 15. B(H 14,C 4) 1.1116 -0.001157 0.0017 1.1133 + 16. B(H 15,C 5) 1.0806 -0.015733 0.0210 1.1016 + 17. A(C 1,C 0,C 5) 124.54 0.000113 0.06 124.60 + 18. A(C 1,C 0,H 6) 116.76 0.001638 -0.29 116.47 + 19. A(C 5,C 0,H 6) 118.70 -0.001751 0.23 118.93 + 20. A(C 0,C 1,H 8) 104.81 -0.002338 0.82 105.62 + 21. A(C 0,C 1,C 2) 115.17 -0.003834 0.70 115.88 + 22. A(C 2,C 1,H 8) 113.99 0.005570 -1.20 112.79 + 23. A(C 0,C 1,H 7) 104.54 -0.004251 1.12 105.66 + 24. A(H 7,C 1,H 8) 103.19 -0.001228 -0.22 102.97 + 25. A(C 2,C 1,H 7) 113.87 0.005200 -1.04 112.83 + 26. A(C 3,C 2,H 9) 112.40 0.004137 -1.19 111.21 + 27. A(C 1,C 2,H 9) 106.48 -0.005849 1.02 107.50 + 28. A(C 1,C 2,C 3) 120.36 0.004007 -0.85 119.51 + 29. A(H 9,C 2,H 10) 100.89 -0.000464 0.39 101.28 + 30. A(C 3,C 2,H 10) 107.88 -0.000919 0.40 108.29 + 31. A(C 1,C 2,H 10) 106.98 -0.001837 0.50 107.48 + 32. A(C 2,C 3,C 4) 120.32 0.004194 -0.82 119.51 + 33. A(H 11,C 3,H 12) 100.45 -0.000594 0.47 100.91 + 34. A(C 4,C 3,H 12) 107.57 -0.001630 0.51 108.08 + 35. A(C 2,C 3,H 12) 107.93 -0.002292 0.58 108.50 + 36. A(C 4,C 3,H 11) 106.29 -0.006147 0.99 107.28 + 37. A(C 2,C 3,H 11) 112.39 0.005466 -1.44 110.95 + 38. A(H 13,C 4,H 14) 102.37 0.000731 -0.12 102.25 + 39. A(C 3,C 4,H 14) 114.81 0.007581 -1.59 113.23 + 40. A(C 5,C 4,H 13) 104.15 -0.004010 1.14 105.28 + 41. A(C 3,C 4,H 13) 112.48 0.003289 -0.48 112.00 + 42. A(C 5,C 4,H 14) 105.72 -0.007477 0.98 106.70 + 43. A(C 3,C 4,C 5) 115.90 -0.001214 0.29 116.19 + 44. A(C 4,C 5,H 15) 117.57 0.003299 -0.55 117.02 + 45. A(C 0,C 5,H 15) 119.19 -0.000091 -0.01 119.19 + 46. A(C 0,C 5,C 4) 123.24 -0.003208 0.56 123.79 + 47. D(H 7,C 1,C 0,C 5) -128.40 -0.000713 -0.31 -128.72 + 48. D(H 7,C 1,C 0,H 6) 51.60 -0.000838 0.05 51.65 + 49. D(C 2,C 1,C 0,H 6) 177.31 0.000074 0.04 177.35 + 50. D(H 8,C 1,C 0,C 5) 123.40 0.003019 -0.77 122.62 + 51. D(C 2,C 1,C 0,C 5) -2.68 0.000200 -0.33 -3.01 + 52. D(C 3,C 2,C 1,H 7) 120.46 -0.004769 1.58 122.04 + 53. D(C 3,C 2,C 1,C 0) -0.29 -0.000151 0.34 0.05 + 54. D(H 9,C 2,C 1,H 8) 7.82 0.005153 -1.80 6.03 + 55. D(H 9,C 2,C 1,H 7) -110.21 -0.001185 0.15 -110.06 + 56. D(H 9,C 2,C 1,C 0) 129.04 0.003433 -1.10 127.94 + 57. D(C 3,C 2,C 1,H 8) -121.50 0.001569 -0.36 -121.87 + 58. D(C 4,C 3,C 2,H 10) 128.78 -0.000127 0.40 129.19 + 59. D(C 4,C 3,C 2,H 9) -120.87 0.000862 0.51 -120.37 + 60. D(H 11,C 3,C 2,C 1) -120.55 -0.000204 0.77 -119.79 + 61. D(C 4,C 3,C 2,C 1) 5.78 0.000192 -0.01 5.77 + 62. D(H 11,C 3,C 2,H 10) 2.45 -0.000523 1.17 3.63 + 63. D(H 11,C 3,C 2,H 9) 112.80 0.000465 1.28 114.08 + 64. D(H 13,C 4,C 3,H 11) -119.38 0.001996 -0.90 -120.28 + 65. D(H 13,C 4,C 3,C 2) 111.52 -0.003343 0.88 112.41 + 66. D(C 5,C 4,C 3,H 12) -132.15 0.001779 -1.12 -133.27 + 67. D(C 5,C 4,C 3,H 11) 120.96 0.005681 -2.27 118.69 + 68. D(H 13,C 4,C 3,H 12) -12.48 -0.001905 0.24 -12.24 + 69. D(C 5,C 4,C 3,C 2) -8.15 0.000341 -0.48 -8.63 + 70. D(C 0,C 5,C 4,H 14) 133.87 0.002085 -0.45 133.42 + 71. D(C 0,C 5,C 4,H 13) -118.65 -0.001253 0.19 -118.45 + 72. D(C 0,C 5,C 4,C 3) 5.46 -0.000850 0.63 6.09 + 73. D(H 15,C 5,C 0,H 6) 0.00 -0.000409 -0.02 -0.02 + 74. D(H 15,C 5,C 0,C 1) 180.00 -0.000537 0.35 180.35 + 75. D(C 4,C 5,C 0,H 6) -180.00 0.000471 -0.55 -180.54 + 76. D(H 15,C 5,C 4,C 3) -174.54 0.000016 0.11 -174.43 + 77. D(C 4,C 5,C 0,C 1) -0.00 0.000343 -0.17 -0.17 + 78. D(H 15,C 5,C 4,H 13) 61.36 -0.000386 -0.33 61.03 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.353 %) +Internal coordinates : 0.000 s ( 0.457 %) +B/P matrices and projection : 0.000 s ( 9.214 %) +Hessian update/contruction : 0.000 s ( 3.445 %) +Making the step : 0.000 s ( 7.968 %) +Converting the step to Cartesian: 0.000 s ( 0.975 %) +Storing new data : 0.000 s ( 0.457 %) +Checking convergence : 0.000 s ( 0.415 %) +Final printing : 0.004 s (76.676 %) +Total time : 0.005 s + +Time for energy+gradient : 4.757 s +Time for complete geometry iter : 5.393 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.712334 1.370103 -0.312898 + C -1.518705 0.119172 -0.104948 + C -0.720464 -1.149899 0.155754 + C 0.802003 -1.085476 0.191568 + C 1.496617 0.262537 0.098432 + C 0.621531 1.437415 -0.225507 + H -1.278749 2.286900 -0.547277 + H -2.182228 0.036873 -0.996904 + H -2.234243 0.356157 0.717771 + H -1.125761 -1.615358 1.082221 + H -1.020729 -1.898211 -0.613415 + H 1.246817 -1.741058 -0.591245 + H 1.155732 -1.593434 1.118117 + H 2.014252 0.534389 1.053385 + H 2.333662 0.275253 -0.635452 + H 1.122600 2.404638 -0.389602 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.346116 2.589120 -0.591291 + 1 C 6.0000 0 12.011 -2.869937 0.225203 -0.198322 + 2 C 6.0000 0 12.011 -1.361481 -2.172995 0.294333 + 3 C 6.0000 0 12.011 1.515566 -2.051253 0.362010 + 4 C 6.0000 0 12.011 2.828196 0.496124 0.186009 + 5 C 6.0000 0 12.011 1.174523 2.716321 -0.426146 + 6 H 1.0000 0 1.008 -2.416485 4.321614 -1.034203 + 7 H 1.0000 0 1.008 -4.123813 0.069679 -1.883875 + 8 H 1.0000 0 1.008 -4.222108 0.673039 1.356390 + 9 H 1.0000 0 1.008 -2.127380 -3.052584 2.045101 + 10 H 1.0000 0 1.008 -1.928897 -3.587100 -1.159186 + 11 H 1.0000 0 1.008 2.356142 -3.290123 -1.117292 + 12 H 1.0000 0 1.008 2.184017 -3.011154 2.112935 + 13 H 1.0000 0 1.008 3.806384 1.009849 1.990609 + 14 H 1.0000 0 1.008 4.409983 0.520153 -1.200830 + 15 H 1.0000 0 1.008 2.121407 4.544107 -0.736242 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502766121731 0.00000000 0.00000000 + C 2 1 0 1.521741308795 115.87683885 0.00000000 + C 3 2 1 1.524250488246 119.51960010 0.04042355 + C 4 3 2 1.519310197263 119.51920923 5.77532994 + C 1 2 3 1.338418079491 124.58265090 356.99061937 + H 1 2 3 1.102848544074 116.47504433 177.35500521 + H 2 1 3 1.114729261104 105.67194732 234.28983084 + H 2 1 3 1.115805422160 105.62479524 125.62757056 + H 3 2 1 1.113219559179 107.47524646 127.92790863 + H 3 2 1 1.114338455185 107.48361928 236.23612200 + H 4 3 2 1.113751642671 110.94818473 240.20483959 + H 4 3 2 1.114288795759 108.50254913 130.21287761 + H 5 4 3 1.119725281457 111.99242719 112.40446407 + H 5 4 3 1.113279879625 113.22193288 227.35897776 + H 6 1 2 1.101597930222 119.19219971 180.35102505 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839816413406 0.00000000 0.00000000 + C 2 1 0 2.875674320298 115.87683885 0.00000000 + C 3 2 1 2.880415982281 119.51960010 0.04042355 + C 4 3 2 2.871080185300 119.51920923 5.77532994 + C 1 2 3 2.529243622927 124.58265090 356.99061937 + H 1 2 3 2.084081715494 116.47504433 177.35500521 + H 2 1 3 2.106533016954 105.67194732 234.28983084 + H 2 1 3 2.108566666626 105.62479524 125.62757056 + H 3 2 1 2.103680093772 107.47524646 127.92790863 + H 3 2 1 2.105794500796 107.48361928 236.23612200 + H 4 3 2 2.104685585853 110.94818473 240.20483959 + H 4 3 2 2.105700658082 108.50254913 130.21287761 + H 5 4 3 2.115974127181 111.99242719 112.40446407 + H 5 4 3 2.103794082896 113.22193288 227.35897776 + H 6 1 2 2.081718397813 119.19219971 180.35102505 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5869 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 821 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.906992836176 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.768e-04 +Time for diagonalization ... 0.002 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 ... 0.002 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 ... 68146 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4259 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1298157643400089 0.00e+00 2.39e-03 1.46e-02 1.24e-02 0.700 0.1 + 2 -234.1305545410882303 -7.39e-04 2.08e-03 1.25e-02 8.97e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1310797047176777 -5.25e-04 1.60e-03 9.86e-03 6.11e-03 0.700 0.1 + 4 -234.1314395711177383 -3.60e-04 3.81e-03 2.36e-02 4.52e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1322743937468260 -8.35e-04 1.27e-04 6.36e-04 6.03e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1322768201030442 -2.43e-06 9.17e-05 5.13e-04 1.25e-04 0.1 + 7 -234.1322762593104301 5.61e-07 5.77e-05 2.52e-04 1.86e-04 0.1 + 8 -234.1322772438526556 -9.85e-07 6.06e-06 5.01e-05 7.05e-06 0.1 + 9 -234.1322772432747286 5.78e-10 3.99e-06 4.00e-05 1.85e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13227724677958 Eh -6371.06316 eV + +Components: +Nuclear Repulsion : 233.90699283617622 Eh 6364.93286 eV +Electronic Energy : -468.03927008295580 Eh -12735.99602 eV +One Electron Energy: -777.43032306170687 Eh -21154.95459 eV +Two Electron Energy: 309.39105297875108 Eh 8418.95856 eV + +Virial components: +Potential Energy : -465.45949148534436 Eh -12665.79668 eV +Kinetic Energy : 231.32721423856478 Eh 6294.73352 eV +Virial Ratio : 2.01212595334902 + +DFT components: +N(Alpha) : 23.000010155445 electrons +N(Beta) : 23.000010155445 electrons +N(Total) : 46.000020310890 electrons +E(X) : -34.380896025497 Eh +E(C) : -1.508859584933 Eh +E(XC) : -35.889755610430 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7793e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0048e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9929e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.0261e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8516e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.2302e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012932793 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.145210039483 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000191568 0.000324344 -0.000073922 + 2 C : -0.000375205 0.000007893 -0.000021653 + 3 C : -0.000181556 -0.000304113 0.000039600 + 4 C : 0.000203357 -0.000287427 0.000052286 + 5 C : 0.000371153 0.000043410 0.000031035 + 6 C : 0.000169902 0.000342723 -0.000048793 + 7 H : -0.000050187 0.000094916 -0.000023084 + 8 H : -0.000102148 0.000002071 -0.000034850 + 9 H : -0.000106276 0.000012307 0.000022693 + 10 H : -0.000057387 -0.000089711 0.000045461 + 11 H : -0.000051218 -0.000099485 -0.000018544 + 12 H : 0.000064368 -0.000094774 -0.000017537 + 13 H : 0.000057765 -0.000085608 0.000046459 + 14 H : 0.000100822 0.000022170 0.000037331 + 15 H : 0.000104542 0.000011849 -0.000019744 + 16 H : 0.000043637 0.000099435 -0.000016737 + +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 ... 0.0009774884 +RMS gradient ... 0.0001410883 +MAX gradient ... 0.0003752054 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005102697 -0.000867731 0.000966036 + 2 C : 0.006035705 -0.021723041 0.004706395 + 3 C : 0.018516201 0.018841687 0.002129876 + 4 C : -0.019225685 0.017546415 -0.005320172 + 5 C : -0.008088188 -0.023120445 -0.004540362 + 6 C : -0.003165034 0.001447787 0.001180286 + 7 H : 0.000992050 -0.000274682 -0.000026905 + 8 H : -0.000491376 0.004672972 -0.000598033 + 9 H : -0.000958303 0.004559164 -0.001028208 + 10 H : -0.005195327 -0.002544829 -0.001203464 + 11 H : -0.001987940 -0.002337323 -0.000172965 + 12 H : 0.005891320 -0.002093194 0.002203313 + 13 H : 0.001739247 -0.002669614 0.000500706 + 14 H : 0.001313467 0.003991630 0.000455393 + 15 H : 0.000771629 0.005310820 0.000848630 + 16 H : -0.001250464 -0.000739616 -0.000100527 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001490976 0.0000120284 -0.0000727505 + +Norm of the Cartesian gradient ... 0.0528674191 +RMS gradient ... 0.0076307547 +MAX gradient ... 0.0231204454 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.369 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 5.1%) +RI-J Coulomb gradient .... 0.108 sec ( 29.3%) +XC gradient .... 0.210 sec ( 57.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.145210039 Eh +Current gradient norm .... 0.052867419 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 .... 0.985976062 +Lowest eigenvalues of augmented Hessian: + -0.004006168 0.016054204 0.017127535 0.025937103 0.029226729 +Length of the computed step .... 0.169260505 +The final length of the internal step .... 0.169260505 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0191649783 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0208561476 RMS(Int)= 0.0191489757 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002060471 +Previously predicted energy change .... -0.012346361 +Actually observed energy change .... -0.014695662 +Ratio of predicted to observed change .... 1.190282875 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0146956616 0.0000050000 NO + RMS gradient 0.0034348395 0.0001000000 NO + MAX gradient 0.0137563949 0.0003000000 NO + RMS step 0.0191649783 0.0020000000 NO + MAX step 0.0565313134 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0241 Max(Angles) 1.87 + Max(Dihed) 3.24 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) 1.5028 -0.001720 0.0031 1.5059 + 2. B(C 2,C 1) 1.5217 -0.012660 0.0218 1.5436 + 3. B(C 3,C 2) 1.5243 -0.013756 0.0241 1.5483 + 4. B(C 4,C 3) 1.5193 -0.012944 0.0224 1.5418 + 5. B(C 5,C 4) 1.5003 -0.002628 0.0050 1.5053 + 6. B(C 5,C 0) 1.3384 -0.008388 0.0084 1.3468 + 7. B(H 6,C 0) 1.1028 -0.000732 0.0021 1.1049 + 8. B(H 7,C 1) 1.1147 0.000427 -0.0009 1.1138 + 9. B(H 8,C 1) 1.1158 0.000824 -0.0020 1.1138 + 10. B(H 9,C 2) 1.1132 0.001956 -0.0052 1.1081 + 11. B(H 10,C 2) 1.1143 0.002223 -0.0057 1.1086 + 12. B(H 11,C 3) 1.1138 0.002034 -0.0054 1.1084 + 13. B(H 12,C 3) 1.1143 0.002187 -0.0057 1.1086 + 14. B(H 13,C 4) 1.1197 0.001965 -0.0049 1.1148 + 15. B(H 14,C 4) 1.1133 0.000081 -0.0001 1.1132 + 16. B(H 15,C 5) 1.1016 -0.001203 0.0031 1.1047 + 17. A(C 1,C 0,C 5) 124.58 -0.000226 -0.01 124.57 + 18. A(C 1,C 0,H 6) 116.48 0.000850 -0.17 116.31 + 19. A(C 5,C 0,H 6) 118.94 -0.000625 0.18 119.12 + 20. A(C 0,C 1,H 8) 105.62 -0.002482 1.02 106.65 + 21. A(C 0,C 1,C 2) 115.88 -0.001483 0.47 116.34 + 22. A(C 2,C 1,H 8) 112.78 0.004472 -1.45 111.33 + 23. A(C 0,C 1,H 7) 105.67 -0.003685 1.27 106.94 + 24. A(H 7,C 1,H 8) 102.94 -0.001783 0.35 103.29 + 25. A(C 2,C 1,H 7) 112.81 0.004204 -1.35 111.46 + 26. A(C 3,C 2,H 9) 111.21 0.002806 -1.33 109.88 + 27. A(C 1,C 2,H 9) 107.48 -0.003130 0.60 108.07 + 28. A(C 1,C 2,C 3) 119.52 0.002077 -0.59 118.93 + 29. A(H 9,C 2,H 10) 101.28 -0.002788 1.50 102.78 + 30. A(C 3,C 2,H 10) 108.28 0.001154 0.01 108.30 + 31. A(C 1,C 2,H 10) 107.48 -0.001021 0.25 107.73 + 32. A(C 2,C 3,C 4) 119.52 0.002031 -0.55 118.97 + 33. A(H 11,C 3,H 12) 100.91 -0.002866 1.62 102.53 + 34. A(C 4,C 3,H 12) 108.08 0.000375 0.12 108.20 + 35. A(C 2,C 3,H 12) 108.50 -0.000882 0.15 108.65 + 36. A(C 4,C 3,H 11) 107.25 -0.002946 0.60 107.86 + 37. A(C 2,C 3,H 11) 110.95 0.003411 -1.50 109.45 + 38. A(H 13,C 4,H 14) 102.23 -0.001257 0.61 102.84 + 39. A(C 3,C 4,H 14) 113.22 0.005715 -1.87 111.35 + 40. A(C 5,C 4,H 13) 105.29 -0.003210 1.34 106.63 + 41. A(C 3,C 4,H 13) 111.99 0.002786 -0.74 111.25 + 42. A(C 5,C 4,H 14) 106.69 -0.004629 0.89 107.59 + 43. A(C 3,C 4,C 5) 116.19 -0.000266 0.14 116.33 + 44. A(C 4,C 5,H 15) 117.03 0.001859 -0.40 116.63 + 45. A(C 0,C 5,H 15) 119.19 0.000188 0.00 119.20 + 46. A(C 0,C 5,C 4) 123.78 -0.002040 0.39 124.17 + 47. D(H 7,C 1,C 0,C 5) -128.72 -0.001235 -0.27 -128.99 + 48. D(H 7,C 1,C 0,H 6) 51.64 -0.001138 0.20 51.84 + 49. D(C 2,C 1,C 0,H 6) 177.36 0.000396 -0.26 177.10 + 50. D(H 8,C 1,C 0,C 5) 122.62 0.003150 -1.49 121.12 + 51. D(C 2,C 1,C 0,C 5) -3.01 0.000300 -0.72 -3.73 + 52. D(C 3,C 2,C 1,H 7) 122.03 -0.002955 1.33 123.36 + 53. D(C 3,C 2,C 1,C 0) 0.04 -0.000235 0.34 0.38 + 54. D(H 9,C 2,C 1,H 8) 6.03 0.003340 -2.08 3.96 + 55. D(H 9,C 2,C 1,H 7) -110.08 -0.000231 -0.50 -110.58 + 56. D(H 9,C 2,C 1,C 0) 127.93 0.002488 -1.50 126.43 + 57. D(C 3,C 2,C 1,H 8) -121.86 0.000616 -0.24 -122.10 + 58. D(C 4,C 3,C 2,H 10) 129.19 0.001142 0.49 129.68 + 59. D(C 4,C 3,C 2,H 9) -120.37 -0.000140 1.61 -118.76 + 60. D(H 11,C 3,C 2,C 1) -119.80 -0.000907 1.72 -118.07 + 61. D(C 4,C 3,C 2,C 1) 5.78 -0.000078 0.58 6.36 + 62. D(H 11,C 3,C 2,H 10) 3.62 0.000312 1.62 5.24 + 63. D(H 11,C 3,C 2,H 9) 114.06 -0.000969 2.75 116.81 + 64. D(H 13,C 4,C 3,H 11) -120.29 0.002054 -1.93 -122.22 + 65. D(H 13,C 4,C 3,C 2) 112.40 -0.001640 0.09 112.50 + 66. D(C 5,C 4,C 3,H 12) -133.27 -0.000083 -1.11 -134.38 + 67. D(C 5,C 4,C 3,H 11) 118.68 0.004325 -3.24 115.44 + 68. D(H 13,C 4,C 3,H 12) -12.24 -0.002354 0.20 -12.04 + 69. D(C 5,C 4,C 3,C 2) -8.63 0.000631 -1.22 -9.85 + 70. D(C 0,C 5,C 4,H 14) 133.41 0.002626 -0.69 132.72 + 71. D(C 0,C 5,C 4,H 13) -118.46 -0.001860 0.81 -117.65 + 72. D(C 0,C 5,C 4,C 3) 6.09 -0.000936 0.96 7.05 + 73. D(H 15,C 5,C 0,H 6) -0.02 -0.000679 0.06 0.04 + 74. D(H 15,C 5,C 0,C 1) -179.65 -0.000585 0.54 -179.11 + 75. D(C 4,C 5,C 0,H 6) 179.45 0.000243 -0.42 179.03 + 76. D(H 15,C 5,C 4,C 3) -174.43 -0.000041 0.49 -173.94 + 77. D(C 4,C 5,C 0,C 1) -0.18 0.000336 0.06 -0.12 + 78. D(H 15,C 5,C 4,H 13) 61.03 -0.000965 0.33 61.36 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.415 %) +Internal coordinates : 0.000 s ( 0.540 %) +B/P matrices and projection : 0.002 s (32.129 %) +Hessian update/contruction : 0.000 s ( 3.925 %) +Making the step : 0.000 s ( 7.767 %) +Converting the step to Cartesian: 0.000 s ( 0.831 %) +Storing new data : 0.000 s ( 0.519 %) +Checking convergence : 0.000 s ( 0.561 %) +Final printing : 0.003 s (53.313 %) +Total time : 0.005 s + +Time for energy+gradient : 3.894 s +Time for complete geometry iter : 4.538 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.717016 1.382331 -0.325634 + C -1.527805 0.131867 -0.110273 + C -0.731733 -1.163518 0.156036 + C 0.814876 -1.098265 0.193185 + C 1.506473 0.277317 0.111540 + C 0.624627 1.448723 -0.229236 + H -1.285036 2.299259 -0.565296 + H -2.198201 0.023199 -0.993079 + H -2.235690 0.349943 0.721495 + H -1.112524 -1.612894 1.094571 + H -1.030327 -1.906863 -0.610306 + H 1.230588 -1.734652 -0.613490 + H 1.169436 -1.610143 1.110391 + H 2.016635 0.530104 1.069965 + H 2.346381 0.265615 -0.618902 + H 1.129313 2.417975 -0.390967 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.354963 2.612228 -0.615360 + 1 C 6.0000 0 12.011 -2.887132 0.249193 -0.208386 + 2 C 6.0000 0 12.011 -1.382775 -2.198730 0.294866 + 3 C 6.0000 0 12.011 1.539892 -2.075420 0.365066 + 4 C 6.0000 0 12.011 2.846822 0.524054 0.210779 + 5 C 6.0000 0 12.011 1.180375 2.737689 -0.433193 + 6 H 1.0000 0 1.008 -2.428367 4.344969 -1.068254 + 7 H 1.0000 0 1.008 -4.153997 0.043840 -1.876647 + 8 H 1.0000 0 1.008 -4.224841 0.661297 1.363428 + 9 H 1.0000 0 1.008 -2.102365 -3.047928 2.068439 + 10 H 1.0000 0 1.008 -1.947035 -3.603449 -1.153311 + 11 H 1.0000 0 1.008 2.325474 -3.278017 -1.159329 + 12 H 1.0000 0 1.008 2.209914 -3.042730 2.098336 + 13 H 1.0000 0 1.008 3.810888 1.001752 2.021941 + 14 H 1.0000 0 1.008 4.434017 0.501940 -1.169555 + 15 H 1.0000 0 1.008 2.134093 4.569311 -0.738821 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505795195138 0.00000000 0.00000000 + C 2 1 0 1.543591077195 116.35209931 0.00000000 + C 3 2 1 1.548430351791 118.94006608 0.35934257 + C 4 3 2 1.541817241054 118.97052452 6.36477895 + C 1 2 3 1.346739290654 124.54890263 356.26673193 + H 1 2 3 1.104916491637 116.31848080 177.09871953 + H 2 1 3 1.113815586993 106.96263995 234.74086287 + H 2 1 3 1.113776177180 106.64444154 124.83394501 + H 3 2 1 1.108055549404 108.01345887 126.40093950 + H 3 2 1 1.108603171070 107.73028216 236.76384194 + H 4 3 2 1.108390453229 109.44867854 241.90763095 + H 4 3 2 1.108603034518 108.65332740 130.67348142 + H 5 4 3 1.114784886952 111.22669859 112.48673398 + H 5 4 3 1.113160488994 111.33487742 226.47256386 + H 6 1 2 1.104678836408 119.20316661 180.89401161 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845540532585 0.00000000 0.00000000 + C 2 1 0 2.916964398662 116.35209931 0.00000000 + C 3 2 1 2.926109302336 118.94006608 0.35934257 + C 4 3 2 2.913612334150 118.97052452 6.36477895 + C 1 2 3 2.544968433127 124.54890263 356.26673193 + H 1 2 3 2.087989570048 116.31848080 177.09871953 + H 2 1 3 2.104806423110 106.96263995 234.74086287 + H 2 1 3 2.104731949356 106.64444154 124.83394501 + H 3 2 1 2.093921529546 108.01345887 126.40093950 + H 3 2 1 2.094956384519 107.73028216 236.76384194 + H 4 3 2 2.094554406055 109.44867854 241.90763095 + H 4 3 2 2.094956126474 108.65332740 130.67348142 + H 5 4 3 2.106638134573 111.22669859 112.48673398 + H 5 4 3 2.103568467300 111.33487742 226.47256386 + H 6 1 2 2.087540466751 119.20316661 180.89401161 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5844 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 821 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.24 + MB left = 4089.76 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.357984521969 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.196e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68178 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4261 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1343173293223856 0.00e+00 7.55e-04 3.28e-03 6.26e-03 0.700 0.1 + 2 -234.1345125406366776 -1.95e-04 6.66e-04 2.96e-03 4.46e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -234.1346564476854439 -1.44e-04 1.69e-03 7.94e-03 3.00e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -234.1349871925797004 -3.31e-04 3.00e-04 2.06e-03 4.64e-04 0.1 + 5 -234.1349790831220901 8.11e-06 1.97e-04 1.19e-03 7.63e-04 0.1 + 6 -234.1349920644744600 -1.30e-05 5.23e-05 5.66e-04 1.25e-04 0.1 + 7 -234.1349915863534932 4.78e-07 3.78e-05 4.08e-04 3.22e-04 0.1 + 8 -234.1349921438236095 -5.57e-07 3.20e-06 1.75e-05 3.94e-06 0.1 + 9 -234.1349921421193869 1.70e-09 1.74e-06 9.92e-06 6.44e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13499214450368 Eh -6371.13704 eV + +Components: +Nuclear Repulsion : 232.35798452196909 Eh 6322.78220 eV +Electronic Energy : -466.49297666647277 Eh -12693.91924 eV +One Electron Energy: -774.37069046564636 Eh -21071.69775 eV +Two Electron Energy: 307.87771379917359 Eh 8377.77851 eV + +Virial components: +Potential Energy : -465.34907007075140 Eh -12662.79196 eV +Kinetic Energy : 231.21407792624771 Eh 6291.65492 eV +Virial Ratio : 2.01263294278814 + +DFT components: +N(Alpha) : 23.000011479794 electrons +N(Beta) : 23.000011479794 electrons +N(Total) : 46.000022959588 electrons +E(X) : -34.355757122127 Eh +E(C) : -1.506044438616 Eh +E(XC) : -35.861801560743 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.7042e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.9191e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7359e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9973e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4378e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5683e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012857530 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.147849674608 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000193104 0.000328830 -0.000076729 + 2 C : -0.000376997 0.000008862 -0.000021880 + 3 C : -0.000183848 -0.000307324 0.000040120 + 4 C : 0.000205882 -0.000290592 0.000051903 + 5 C : 0.000373158 0.000044593 0.000032744 + 6 C : 0.000170624 0.000346587 -0.000049668 + 7 H : -0.000049494 0.000093726 -0.000023582 + 8 H : -0.000101928 0.000001652 -0.000034740 + 9 H : -0.000106189 0.000012096 0.000022750 + 10 H : -0.000056729 -0.000089994 0.000045731 + 11 H : -0.000051277 -0.000099669 -0.000018545 + 12 H : 0.000063795 -0.000095211 -0.000017916 + 13 H : 0.000057796 -0.000085551 0.000046082 + 14 H : 0.000101068 0.000022205 0.000038800 + 15 H : 0.000104105 0.000011425 -0.000018479 + 16 H : 0.000043139 0.000098364 -0.000016592 + +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 ... 0.0009851901 +RMS gradient ... 0.0001421999 +MAX gradient ... 0.0003769969 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001655485 0.001299813 -0.000171348 + 2 C : -0.000091307 -0.009748712 0.002534434 + 3 C : 0.006480823 0.004151363 0.000945893 + 4 C : -0.006574663 0.004184137 -0.001022592 + 5 C : -0.000497703 -0.010049980 -0.000952974 + 6 C : 0.001884806 0.002455438 0.000352145 + 7 H : -0.000217014 0.000707264 -0.000093450 + 8 H : -0.000619790 0.002599398 -0.000075555 + 9 H : -0.000399714 0.002368107 -0.001223180 + 10 H : -0.002023457 -0.001447832 -0.002329406 + 11 H : -0.001073004 -0.000265158 0.001252087 + 12 H : 0.002417649 -0.000976564 0.002909048 + 13 H : 0.000753524 -0.000843915 -0.001311116 + 14 H : 0.000852668 0.001899587 -0.001271149 + 15 H : 0.000692764 0.002903663 0.000544329 + 16 H : 0.000069902 0.000763391 -0.000087168 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001664480 0.0000159642 -0.0000281654 + +Norm of the Cartesian gradient ... 0.0200770450 +RMS gradient ... 0.0028978718 +MAX gradient ... 0.0100499796 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.428 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 4.3%) +RI-J Coulomb gradient .... 0.116 sec ( 27.1%) +XC gradient .... 0.262 sec ( 61.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.147849675 Eh +Current gradient norm .... 0.020077045 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 .... 0.984783873 +Lowest eigenvalues of augmented Hessian: + -0.001187887 0.015850155 0.016222017 0.025716852 0.029214466 +Length of the computed step .... 0.176468723 +The final length of the internal step .... 0.176468723 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0199811482 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0246195290 RMS(Int)= 0.0199457771 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000612439 +Previously predicted energy change .... -0.002060471 +Actually observed energy change .... -0.002639635 +Ratio of predicted to observed change .... 1.281083636 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0026396351 0.0000050000 NO + RMS gradient 0.0012199799 0.0001000000 NO + MAX gradient 0.0030894796 0.0003000000 NO + RMS step 0.0199811482 0.0020000000 NO + MAX step 0.0633704195 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0112 Max(Angles) 1.48 + Max(Dihed) 3.63 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) 1.5058 0.002019 -0.0025 1.5033 + 2. B(C 2,C 1) 1.5436 -0.001590 0.0093 1.5529 + 3. B(C 3,C 2) 1.5484 -0.002278 0.0112 1.5597 + 4. B(C 4,C 3) 1.5418 -0.001543 0.0094 1.5512 + 5. B(C 5,C 4) 1.5053 0.002072 -0.0018 1.5035 + 6. B(C 5,C 0) 1.3467 0.001858 0.0010 1.3477 + 7. B(H 6,C 0) 1.1049 0.000719 -0.0003 1.1046 + 8. B(H 7,C 1) 1.1138 0.000180 -0.0006 1.1132 + 9. B(H 8,C 1) 1.1138 -0.000196 -0.0002 1.1136 + 10. B(H 9,C 2) 1.1081 -0.000688 -0.0001 1.1080 + 11. B(H 10,C 2) 1.1086 -0.000401 -0.0008 1.1078 + 12. B(H 11,C 3) 1.1084 -0.000652 -0.0002 1.1082 + 13. B(H 12,C 3) 1.1086 -0.000452 -0.0007 1.1079 + 14. B(H 13,C 4) 1.1148 -0.000272 -0.0008 1.1140 + 15. B(H 14,C 4) 1.1132 0.000135 -0.0003 1.1129 + 16. B(H 15,C 5) 1.1047 0.000715 0.0000 1.1047 + 17. A(C 1,C 0,C 5) 124.55 -0.000430 0.01 124.56 + 18. A(C 1,C 0,H 6) 116.32 0.000410 -0.10 116.22 + 19. A(C 5,C 0,H 6) 119.13 0.000019 0.08 119.21 + 20. A(C 0,C 1,H 8) 106.64 -0.001524 0.81 107.45 + 21. A(C 0,C 1,C 2) 116.35 -0.000260 0.23 116.58 + 22. A(C 2,C 1,H 8) 111.30 0.002417 -1.17 110.13 + 23. A(C 0,C 1,H 7) 106.96 -0.002180 1.03 108.00 + 24. A(H 7,C 1,H 8) 103.21 -0.001137 0.42 103.63 + 25. A(C 2,C 1,H 7) 111.42 0.002318 -1.12 110.31 + 26. A(C 3,C 2,H 9) 109.88 0.001239 -0.95 108.93 + 27. A(C 1,C 2,H 9) 108.01 -0.001283 0.30 108.32 + 28. A(C 1,C 2,C 3) 118.94 0.000927 -0.39 118.55 + 29. A(H 9,C 2,H 10) 102.77 -0.002073 1.39 104.16 + 30. A(C 3,C 2,H 10) 108.29 0.001301 -0.18 108.12 + 31. A(C 1,C 2,H 10) 107.73 -0.000595 0.15 107.88 + 32. A(C 2,C 3,C 4) 118.97 0.000853 -0.39 118.58 + 33. A(H 11,C 3,H 12) 102.54 -0.001948 1.48 104.02 + 34. A(C 4,C 3,H 12) 108.20 0.000271 0.06 108.26 + 35. A(C 2,C 3,H 12) 108.65 -0.000020 -0.08 108.57 + 36. A(C 4,C 3,H 11) 107.79 -0.001041 0.30 108.09 + 37. A(C 2,C 3,H 11) 109.45 0.001439 -1.03 108.42 + 38. A(H 13,C 4,H 14) 102.78 -0.001014 0.63 103.41 + 39. A(C 3,C 4,H 14) 111.33 0.003089 -1.48 109.86 + 40. A(C 5,C 4,H 13) 106.63 -0.001787 1.08 107.71 + 41. A(C 3,C 4,H 13) 111.23 0.001626 -0.67 110.55 + 42. A(C 5,C 4,H 14) 107.56 -0.002367 0.69 108.25 + 43. A(C 3,C 4,C 5) 116.33 0.000064 0.02 116.34 + 44. A(C 4,C 5,H 15) 116.63 0.000817 -0.25 116.39 + 45. A(C 0,C 5,H 15) 119.20 0.000242 -0.00 119.20 + 46. A(C 0,C 5,C 4) 124.16 -0.001052 0.25 124.40 + 47. D(H 7,C 1,C 0,C 5) -128.99 -0.000837 -0.46 -129.45 + 48. D(H 7,C 1,C 0,H 6) 51.84 -0.000751 0.00 51.84 + 49. D(C 2,C 1,C 0,H 6) 177.10 0.000352 -0.47 176.63 + 50. D(H 8,C 1,C 0,C 5) 121.10 0.002041 -1.65 119.45 + 51. D(C 2,C 1,C 0,C 5) -3.73 0.000266 -0.93 -4.66 + 52. D(C 3,C 2,C 1,H 7) 123.32 -0.001222 0.48 123.80 + 53. D(C 3,C 2,C 1,C 0) 0.36 0.000004 -0.19 0.17 + 54. D(H 9,C 2,C 1,H 8) 3.97 0.001556 -1.87 2.10 + 55. D(H 9,C 2,C 1,H 7) -110.63 0.000074 -0.90 -111.53 + 56. D(H 9,C 2,C 1,C 0) 126.40 0.001300 -1.56 124.84 + 57. D(C 3,C 2,C 1,H 8) -122.07 0.000260 -0.50 -122.57 + 58. D(C 4,C 3,C 2,H 10) 129.68 0.000651 1.44 131.13 + 59. D(C 4,C 3,C 2,H 9) -118.78 -0.000491 2.52 -116.26 + 60. D(H 11,C 3,C 2,C 1) -118.09 -0.000928 2.58 -115.51 + 61. D(C 4,C 3,C 2,C 1) 6.36 -0.000381 1.69 8.06 + 62. D(H 11,C 3,C 2,H 10) 5.23 0.000103 2.33 7.56 + 63. D(H 11,C 3,C 2,H 9) 116.76 -0.001038 3.41 120.17 + 64. D(H 13,C 4,C 3,H 11) -122.25 0.001350 -2.71 -124.96 + 65. D(H 13,C 4,C 3,C 2) 112.49 -0.000372 -1.23 111.26 + 66. D(C 5,C 4,C 3,H 12) -134.38 -0.000228 -1.79 -136.16 + 67. D(C 5,C 4,C 3,H 11) 115.42 0.002374 -3.63 111.78 + 68. D(H 13,C 4,C 3,H 12) -12.04 -0.001252 -0.86 -12.91 + 69. D(C 5,C 4,C 3,C 2) -9.85 0.000652 -2.15 -11.99 + 70. D(C 0,C 5,C 4,H 14) 132.68 0.001604 -0.22 132.46 + 71. D(C 0,C 5,C 4,H 13) -117.65 -0.001356 1.19 -116.46 + 72. D(C 0,C 5,C 4,C 3) 7.07 -0.000609 1.17 8.24 + 73. D(H 15,C 5,C 0,H 6) 0.04 -0.000494 0.04 0.08 + 74. D(H 15,C 5,C 0,C 1) -179.11 -0.000409 0.50 -178.60 + 75. D(C 4,C 5,C 0,H 6) 179.02 -0.000020 -0.05 178.98 + 76. D(H 15,C 5,C 4,C 3) -173.93 -0.000151 1.09 -172.84 + 77. D(C 4,C 5,C 0,C 1) -0.12 0.000065 0.42 0.30 + 78. D(H 15,C 5,C 4,H 13) 61.36 -0.000898 1.11 62.47 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.314 %) +Internal coordinates : 0.000 s ( 0.356 %) +B/P matrices and projection : 0.001 s (30.853 %) +Hessian update/contruction : 0.000 s ( 3.815 %) +Making the step : 0.000 s ( 8.698 %) +Converting the step to Cartesian: 0.000 s ( 1.132 %) +Storing new data : 0.000 s ( 0.545 %) +Checking convergence : 0.000 s ( 0.608 %) +Final printing : 0.003 s (53.658 %) +Total time : 0.005 s + +Time for energy+gradient : 4.140 s +Time for complete geometry iter : 4.806 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.716629 1.385022 -0.339176 + C -1.529267 0.140573 -0.113392 + C -0.736968 -1.166732 0.160046 + C 0.821196 -1.102341 0.185385 + C 1.507134 0.287739 0.126108 + C 0.625061 1.451765 -0.230782 + H -1.283423 2.299306 -0.590054 + H -2.204548 0.006915 -0.988294 + H -2.229359 0.347103 0.727662 + H -1.094768 -1.596166 1.116687 + H -1.038539 -1.912814 -0.601226 + H 1.210605 -1.713325 -0.653133 + H 1.181526 -1.628871 1.091082 + H 2.001251 0.521725 1.096751 + H 2.355186 0.260160 -0.594028 + H 1.131544 2.419941 -0.393636 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.354232 2.617312 -0.640949 + 1 C 6.0000 0 12.011 -2.889896 0.265644 -0.214280 + 2 C 6.0000 0 12.011 -1.392668 -2.204803 0.302442 + 3 C 6.0000 0 12.011 1.551836 -2.083122 0.350327 + 4 C 6.0000 0 12.011 2.848070 0.543747 0.238310 + 5 C 6.0000 0 12.011 1.181194 2.743438 -0.436114 + 6 H 1.0000 0 1.008 -2.425318 4.345059 -1.115040 + 7 H 1.0000 0 1.008 -4.165993 0.013067 -1.867605 + 8 H 1.0000 0 1.008 -4.212878 0.655929 1.375081 + 9 H 1.0000 0 1.008 -2.068812 -3.016316 2.110233 + 10 H 1.0000 0 1.008 -1.962554 -3.614695 -1.136153 + 11 H 1.0000 0 1.008 2.287711 -3.237715 -1.234243 + 12 H 1.0000 0 1.008 2.232760 -3.078119 2.061847 + 13 H 1.0000 0 1.008 3.781816 0.985918 2.072560 + 14 H 1.0000 0 1.008 4.450656 0.491631 -1.122550 + 15 H 1.0000 0 1.008 2.138308 4.573027 -0.743864 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503333933039 0.00000000 0.00000000 + C 2 1 0 1.552916726921 116.58467494 0.00000000 + C 3 2 1 1.559700118468 118.54209001 0.14900712 + C 4 3 2 1.551239455432 118.56305360 8.04655338 + C 1 2 3 1.347714754470 124.54520682 355.34029565 + H 1 2 3 1.104586918742 116.22605569 176.63011215 + H 2 1 3 1.113248738662 108.01388752 235.21414496 + H 2 1 3 1.113622437564 107.44172584 124.07654390 + H 3 2 1 1.107969962085 108.27362198 124.81005726 + H 3 2 1 1.107753853353 107.88363354 236.95798911 + H 4 3 2 1.108175867859 108.42089879 244.46995614 + H 4 3 2 1.107862287611 108.57755369 132.05419242 + H 5 4 3 1.114024366928 110.55157556 111.25144314 + H 5 4 3 1.112901298891 109.84489471 224.67969450 + H 6 1 2 1.104722893321 119.20699524 181.40804106 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840889421274 0.00000000 0.00000000 + C 2 1 0 2.934587322666 116.58467494 0.00000000 + C 3 2 1 2.947406074948 118.54209001 0.14900712 + C 4 3 2 2.931417738900 118.56305360 8.04655338 + C 1 2 3 2.546811792593 124.54520682 355.34029565 + H 1 2 3 2.087366767534 116.22605569 176.63011215 + H 2 1 3 2.103735235005 108.01388752 235.21414496 + H 2 1 3 2.104441423585 107.44172584 124.07654390 + H 3 2 1 2.093759792951 108.27362198 124.81005726 + H 3 2 1 2.093351406632 107.88363354 236.95798911 + H 4 3 2 2.094148898473 108.42089879 244.46995614 + H 4 3 2 2.093556317684 108.57755369 132.05419242 + H 5 4 3 2.105200960008 110.55157556 111.25144314 + H 5 4 3 2.103078668989 109.84489471 224.67969450 + H 6 1 2 2.087623722250 119.20699524 181.40804106 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2180 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5847 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 820 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.24 + MB left = 4089.76 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 231.931767245249 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.349e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68176 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4261 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1352496427896313 0.00e+00 4.91e-04 2.03e-03 7.79e-03 0.700 0.1 + 2 -234.1354090889097961 -1.59e-04 4.37e-04 1.86e-03 6.04e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1355301063568959 -1.21e-04 3.34e-04 1.44e-03 4.39e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -234.1356153386142296 -8.52e-05 8.20e-04 3.39e-03 3.13e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -234.1358162208749150 -2.01e-04 7.44e-05 3.26e-04 7.57e-05 0.1 + 6 -234.1358160956725101 1.25e-07 3.46e-05 2.38e-04 1.17e-04 0.1 + 7 -234.1358164779488789 -3.82e-07 7.25e-06 5.03e-05 8.62e-06 0.1 + 8 -234.1358164758148064 2.13e-09 3.70e-06 4.13e-05 2.29e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13581647981306 Eh -6371.15947 eV + +Components: +Nuclear Repulsion : 231.93176724524903 Eh 6311.18424 eV +Electronic Energy : -466.06758372506209 Eh -12682.34371 eV +One Electron Energy: -773.53115095654459 Eh -21048.85272 eV +Two Electron Energy: 307.46356723148250 Eh 8366.50901 eV + +Virial components: +Potential Energy : -465.31688623403608 Eh -12661.91619 eV +Kinetic Energy : 231.18106975422302 Eh 6290.75672 eV +Virial Ratio : 2.01278109288417 + +DFT components: +N(Alpha) : 23.000013555146 electrons +N(Beta) : 23.000013555146 electrons +N(Total) : 46.000027110292 electrons +E(X) : -34.347901181893 Eh +E(C) : -1.505136407102 Eh +E(XC) : -35.853037588995 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.1341e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1263e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7022e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1252e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2891e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0415e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012842650 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.148659129322 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000192844 0.000330255 -0.000079468 + 2 C : -0.000377251 0.000009387 -0.000021519 + 3 C : -0.000184923 -0.000308041 0.000041356 + 4 C : 0.000207124 -0.000291581 0.000049519 + 5 C : 0.000373232 0.000045342 0.000035412 + 6 C : 0.000170312 0.000347613 -0.000049946 + 7 H : -0.000049213 0.000093295 -0.000024646 + 8 H : -0.000102102 0.000001238 -0.000034545 + 9 H : -0.000106362 0.000011941 0.000022774 + 10 H : -0.000056495 -0.000090218 0.000046167 + 11 H : -0.000051357 -0.000099654 -0.000017810 + 12 H : 0.000063644 -0.000095457 -0.000018690 + 13 H : 0.000057862 -0.000085662 0.000044713 + 14 H : 0.000101424 0.000022234 0.000040250 + 15 H : 0.000103888 0.000011194 -0.000016927 + 16 H : 0.000043060 0.000098113 -0.000016640 + +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 ... 0.0009873157 +RMS gradient ... 0.0001425068 +MAX gradient ... 0.0003772513 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002307786 0.001428580 -0.000541240 + 2 C : -0.001231586 -0.001855948 0.001057072 + 3 C : 0.000477582 -0.001269889 -0.000829974 + 4 C : -0.000398603 -0.000564096 0.001365994 + 5 C : 0.001187457 -0.001782056 -0.000364157 + 6 C : 0.001858800 0.001599437 0.000148969 + 7 H : -0.000385025 0.000401598 0.000024831 + 8 H : -0.000360539 0.000719301 0.000126262 + 9 H : -0.000135333 0.000740501 -0.000536731 + 10 H : -0.000402166 -0.000932718 -0.001083208 + 11 H : -0.000495308 0.000380638 0.000336017 + 12 H : 0.000642833 -0.000940410 0.001585201 + 13 H : 0.000150581 0.000138180 -0.000433486 + 14 H : 0.000839215 0.000433728 -0.001024242 + 15 H : 0.000209822 0.000922847 0.000047728 + 16 H : 0.000350054 0.000580308 0.000120964 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001567630 0.0000060410 -0.0000049760 + +Norm of the Cartesian gradient ... 0.0064229875 +RMS gradient ... 0.0009270784 +MAX gradient ... 0.0023077855 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.394 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 4.5%) +RI-J Coulomb gradient .... 0.095 sec ( 24.1%) +XC gradient .... 0.238 sec ( 60.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.148659129 Eh +Current gradient norm .... 0.006422988 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 .... 0.969876978 +Lowest eigenvalues of augmented Hessian: + -0.000685643 0.009468957 0.016089674 0.025536541 0.029220423 +Length of the computed step .... 0.251160981 +The final length of the internal step .... 0.251160981 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0284383810 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0392710975 RMS(Int)= 0.0283876108 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000364447 +Previously predicted energy change .... -0.000612439 +Actually observed energy change .... -0.000809455 +Ratio of predicted to observed change .... 1.321689430 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008094547 0.0000050000 NO + RMS gradient 0.0007548476 0.0001000000 NO + MAX gradient 0.0031266239 0.0003000000 NO + RMS step 0.0284383810 0.0020000000 NO + MAX step 0.0806358164 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0047 Max(Angles) 1.10 + Max(Dihed) 4.62 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) 1.5033 0.001838 -0.0036 1.4997 + 2. B(C 2,C 1) 1.5529 0.001856 0.0036 1.5565 + 3. B(C 3,C 2) 1.5597 0.001750 0.0047 1.5644 + 4. B(C 4,C 3) 1.5512 0.002159 0.0030 1.5543 + 5. B(C 5,C 4) 1.5035 0.002166 -0.0038 1.4996 + 6. B(C 5,C 0) 1.3477 0.003127 -0.0013 1.3464 + 7. B(H 6,C 0) 1.1046 0.000524 -0.0007 1.1039 + 8. B(H 7,C 1) 1.1132 0.000033 -0.0004 1.1129 + 9. B(H 8,C 1) 1.1136 -0.000183 0.0001 1.1137 + 10. B(H 9,C 2) 1.1080 -0.000442 0.0002 1.1082 + 11. B(H 10,C 2) 1.1078 -0.000354 -0.0003 1.1074 + 12. B(H 11,C 3) 1.1082 -0.000457 0.0002 1.1084 + 13. B(H 12,C 3) 1.1079 -0.000369 -0.0003 1.1076 + 14. B(H 13,C 4) 1.1140 -0.000429 0.0001 1.1142 + 15. B(H 14,C 4) 1.1129 0.000106 -0.0003 1.1126 + 16. B(H 15,C 5) 1.1047 0.000651 -0.0006 1.1041 + 17. A(C 1,C 0,C 5) 124.55 -0.000348 0.03 124.57 + 18. A(C 1,C 0,H 6) 116.23 0.000049 -0.04 116.18 + 19. A(C 5,C 0,H 6) 119.22 0.000299 0.01 119.23 + 20. A(C 0,C 1,H 8) 107.44 -0.000538 0.56 108.00 + 21. A(C 0,C 1,C 2) 116.58 0.000327 0.06 116.64 + 22. A(C 2,C 1,H 8) 110.11 0.000678 -0.90 109.22 + 23. A(C 0,C 1,H 7) 108.01 -0.000775 0.83 108.84 + 24. A(H 7,C 1,H 8) 103.56 -0.000422 0.35 103.91 + 25. A(C 2,C 1,H 7) 110.29 0.000599 -0.80 109.49 + 26. A(C 3,C 2,H 9) 108.94 0.000145 -0.56 108.38 + 27. A(C 1,C 2,H 9) 108.27 -0.000222 0.18 108.45 + 28. A(C 1,C 2,C 3) 118.54 0.000151 -0.28 118.26 + 29. A(H 9,C 2,H 10) 104.15 -0.000774 1.02 105.17 + 30. A(C 3,C 2,H 10) 108.12 0.000801 -0.27 107.85 + 31. A(C 1,C 2,H 10) 107.88 -0.000234 0.10 107.98 + 32. A(C 2,C 3,C 4) 118.56 0.000031 -0.31 118.25 + 33. A(H 11,C 3,H 12) 104.02 -0.000528 1.09 105.11 + 34. A(C 4,C 3,H 12) 108.26 -0.000151 0.09 108.35 + 35. A(C 2,C 3,H 12) 108.58 0.000430 -0.21 108.37 + 36. A(C 4,C 3,H 11) 108.05 -0.000031 0.16 108.21 + 37. A(C 2,C 3,H 11) 108.42 0.000163 -0.61 107.81 + 38. A(H 13,C 4,H 14) 103.36 -0.000300 0.45 103.80 + 39. A(C 3,C 4,H 14) 109.84 0.000962 -1.10 108.74 + 40. A(C 5,C 4,H 13) 107.72 -0.000632 0.87 108.59 + 41. A(C 3,C 4,H 13) 110.55 0.000557 -0.53 110.02 + 42. A(C 5,C 4,H 14) 108.22 -0.000886 0.56 108.78 + 43. A(C 3,C 4,C 5) 116.32 0.000193 -0.11 116.21 + 44. A(C 4,C 5,H 15) 116.39 0.000027 -0.11 116.29 + 45. A(C 0,C 5,H 15) 119.21 0.000208 -0.01 119.19 + 46. A(C 0,C 5,C 4) 124.39 -0.000233 0.12 124.51 + 47. D(H 7,C 1,C 0,C 5) -129.45 -0.000247 -0.72 -130.16 + 48. D(H 7,C 1,C 0,H 6) 51.84 -0.000256 -0.18 51.66 + 49. D(C 2,C 1,C 0,H 6) 176.63 0.000144 -0.52 176.11 + 50. D(H 8,C 1,C 0,C 5) 119.42 0.000849 -1.74 117.67 + 51. D(C 2,C 1,C 0,C 5) -4.66 0.000153 -1.05 -5.71 + 52. D(C 3,C 2,C 1,H 7) 123.77 0.000009 -0.63 123.14 + 53. D(C 3,C 2,C 1,C 0) 0.15 0.000302 -1.12 -0.98 + 54. D(H 9,C 2,C 1,H 8) 2.11 0.000338 -1.99 0.12 + 55. D(H 9,C 2,C 1,H 7) -111.57 0.000128 -1.45 -113.02 + 56. D(H 9,C 2,C 1,C 0) 124.81 0.000421 -1.94 122.87 + 57. D(C 3,C 2,C 1,H 8) -122.55 0.000219 -1.17 -123.72 + 58. D(C 4,C 3,C 2,H 10) 131.12 -0.000227 3.16 134.28 + 59. D(C 4,C 3,C 2,H 9) -116.29 -0.000652 3.94 -112.35 + 60. D(H 11,C 3,C 2,C 1) -115.53 -0.000836 4.03 -111.50 + 61. D(C 4,C 3,C 2,C 1) 8.05 -0.000712 3.48 11.53 + 62. D(H 11,C 3,C 2,H 10) 7.55 -0.000351 3.71 11.25 + 63. D(H 11,C 3,C 2,H 9) 120.14 -0.000776 4.49 124.62 + 64. D(H 13,C 4,C 3,H 11) -124.99 0.000681 -3.97 -128.96 + 65. D(H 13,C 4,C 3,C 2) 111.25 0.000462 -3.04 108.21 + 66. D(C 5,C 4,C 3,H 12) -136.16 0.000222 -3.25 -139.41 + 67. D(C 5,C 4,C 3,H 11) 111.77 0.000922 -4.62 107.15 + 68. D(H 13,C 4,C 3,H 12) -12.91 -0.000019 -2.60 -15.51 + 69. D(C 5,C 4,C 3,C 2) -11.99 0.000703 -3.69 -15.69 + 70. D(C 0,C 5,C 4,H 14) 132.42 0.000387 0.60 133.02 + 71. D(C 0,C 5,C 4,H 13) -116.45 -0.000676 1.76 -114.69 + 72. D(C 0,C 5,C 4,C 3) 8.25 -0.000311 1.69 9.94 + 73. D(H 15,C 5,C 0,H 6) 0.08 -0.000219 0.00 0.08 + 74. D(H 15,C 5,C 0,C 1) -178.59 -0.000225 0.55 -178.04 + 75. D(C 4,C 5,C 0,H 6) 178.98 -0.000143 0.21 179.19 + 76. D(H 15,C 5,C 4,C 3) -172.82 -0.000235 1.89 -170.93 + 77. D(C 4,C 5,C 0,C 1) 0.30 -0.000149 0.76 1.06 + 78. D(H 15,C 5,C 4,H 13) 62.47 -0.000600 1.96 64.44 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.014 %) +Internal coordinates : 0.000 s ( 1.360 %) +B/P matrices and projection : 0.002 s (54.344 %) +Hessian update/contruction : 0.000 s ( 3.895 %) +Making the step : 0.000 s ( 8.274 %) +Converting the step to Cartesian: 0.000 s ( 0.945 %) +Storing new data : 0.000 s ( 0.507 %) +Checking convergence : 0.000 s ( 0.576 %) +Final printing : 0.001 s (29.062 %) +Total time : 0.004 s + +Time for energy+gradient : 4.007 s +Time for complete geometry iter : 4.721 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.713627 1.382003 -0.356356 + C -1.528070 0.145698 -0.116156 + C -0.738720 -1.164559 0.171782 + C 0.824357 -1.102683 0.165970 + C 1.503423 0.295085 0.145474 + C 0.625240 1.450924 -0.230958 + H -1.277436 2.292211 -0.625165 + H -2.206414 -0.012452 -0.984114 + H -2.221340 0.349744 0.731258 + H -1.069498 -1.565428 1.150540 + H -1.051282 -1.922923 -0.572259 + H 1.183553 -1.675145 -0.712518 + H 1.199441 -1.659925 1.046649 + H 1.967564 0.508833 1.135533 + H 2.369810 0.261607 -0.551717 + H 1.132998 2.417012 -0.397963 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.348559 2.611606 -0.673416 + 1 C 6.0000 0 12.011 -2.887633 0.275330 -0.219502 + 2 C 6.0000 0 12.011 -1.395978 -2.200697 0.324621 + 3 C 6.0000 0 12.011 1.557809 -2.083769 0.313638 + 4 C 6.0000 0 12.011 2.841057 0.557629 0.274906 + 5 C 6.0000 0 12.011 1.181532 2.741849 -0.436448 + 6 H 1.0000 0 1.008 -2.414004 4.331650 -1.181390 + 7 H 1.0000 0 1.008 -4.169519 -0.023531 -1.859705 + 8 H 1.0000 0 1.008 -4.197724 0.660921 1.381877 + 9 H 1.0000 0 1.008 -2.021057 -2.958230 2.174206 + 10 H 1.0000 0 1.008 -1.986635 -3.633798 -1.081414 + 11 H 1.0000 0 1.008 2.236590 -3.165566 -1.346465 + 12 H 1.0000 0 1.008 2.266615 -3.136804 1.977880 + 13 H 1.0000 0 1.008 3.718158 0.961555 2.145846 + 14 H 1.0000 0 1.008 4.478292 0.494365 -1.042594 + 15 H 1.0000 0 1.008 2.141055 4.567490 -0.752041 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.499820330839 0.00000000 0.00000000 + C 2 1 0 1.556520320778 116.62374611 0.00000000 + C 3 2 1 1.564311464970 118.21233294 359.00184010 + C 4 3 2 1.554125054186 118.17872195 11.49177943 + C 1 2 3 1.346491449548 124.55725182 354.29173891 + H 1 2 3 1.103910161241 116.18786077 176.12006416 + H 2 1 3 1.112885550638 108.85832049 235.54589667 + H 2 1 3 1.113718125104 107.99063614 123.36002620 + H 3 2 1 1.108186690002 108.45237069 122.84014637 + H 3 2 1 1.107433804407 108.00095372 236.30653466 + H 4 3 2 1.108366708338 107.83855521 248.48166912 + H 4 3 2 1.107611037405 108.39226747 135.18362181 + H 5 4 3 1.114151159692 110.05079398 108.20094012 + H 5 4 3 1.112574785864 108.75123610 221.26145778 + H 6 1 2 1.104098775583 119.20797607 181.97264974 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.834249675373 0.00000000 0.00000000 + C 2 1 0 2.941397128153 116.62374611 0.00000000 + C 3 2 1 2.956120256946 118.21233294 359.00184010 + C 4 3 2 2.936870730277 118.17872195 11.49177943 + C 1 2 3 2.544500081312 124.55725182 354.29173891 + H 1 2 3 2.086087881199 116.18786077 176.12006416 + H 2 1 3 2.103048909105 108.85832049 235.54589667 + H 2 1 3 2.104622246830 107.99063614 123.36002620 + H 3 2 1 2.094169349360 108.45237069 122.84014637 + H 3 2 1 2.092746601775 108.00095372 236.30653466 + H 4 3 2 2.094509534714 107.83855521 248.48166912 + H 4 3 2 2.093081523605 108.39226747 135.18362181 + H 5 4 3 2.105440563609 110.05079398 108.20094012 + H 5 4 3 2.102461648789 108.75123610 221.26145778 + H 6 1 2 2.086444310650 119.20797607 181.97264974 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2179 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5866 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 819 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.24 + MB left = 4089.76 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.006817498517 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.499e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68164 +Total number of batches ... 1075 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4260 +Grids setup in 0.3 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: 18.1 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: 8.7 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 -234.1352418945517968 0.00e+00 6.28e-04 3.08e-03 1.27e-02 0.700 0.1 + 2 -234.1355616180994446 -3.20e-04 5.78e-04 2.84e-03 9.89e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1358082833043852 -2.47e-04 4.52e-04 2.13e-03 7.19e-03 0.700 0.1 + 4 -234.1359832671389256 -1.75e-04 1.12e-03 5.18e-03 5.12e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1363936717268359 -4.10e-04 4.78e-05 1.70e-04 9.15e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1363939156404683 -2.44e-07 4.24e-05 1.82e-04 3.77e-05 0.1 + 7 -234.1363939233337703 -7.69e-09 1.87e-05 9.32e-05 5.34e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13639399712466 Eh -6371.17518 eV + +Components: +Nuclear Repulsion : 232.00681749851722 Eh 6313.22646 eV +Electronic Energy : -466.14321149564188 Eh -12684.40165 eV +One Electron Energy: -773.68197557742462 Eh -21052.95687 eV +Two Electron Energy: 307.53876408178274 Eh 8368.55522 eV + +Virial components: +Potential Energy : -465.32072478414864 Eh -12662.02065 eV +Kinetic Energy : 231.18433078702398 Eh 6290.84546 eV +Virial Ratio : 2.01276930490942 + +DFT components: +N(Alpha) : 23.000017737415 electrons +N(Beta) : 23.000017737415 electrons +N(Total) : 46.000035474831 electrons +E(X) : -34.348504260266 Eh +E(C) : -1.505101507199 Eh +E(XC) : -35.853605767464 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.6933e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.3160e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8714e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.1479e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.3426e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4607e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012856203 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.149250200525 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000191839 0.000330044 -0.000082880 + 2 C : -0.000376943 0.000009542 -0.000020975 + 3 C : -0.000185151 -0.000307332 0.000044158 + 4 C : 0.000207620 -0.000291446 0.000044643 + 5 C : 0.000372261 0.000045815 0.000039398 + 6 C : 0.000169875 0.000347213 -0.000049761 + 7 H : -0.000049113 0.000093216 -0.000026338 + 8 H : -0.000102604 0.000000817 -0.000034398 + 9 H : -0.000106675 0.000011878 0.000022709 + 10 H : -0.000056604 -0.000090430 0.000047388 + 11 H : -0.000051419 -0.000099530 -0.000016234 + 12 H : 0.000063826 -0.000095561 -0.000020418 + 13 H : 0.000057943 -0.000086021 0.000042205 + 14 H : 0.000101911 0.000022352 0.000042131 + 15 H : 0.000103707 0.000011107 -0.000014815 + 16 H : 0.000043208 0.000098336 -0.000016814 + +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 ... 0.0009868048 +RMS gradient ... 0.0001424330 +MAX gradient ... 0.0003769435 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001053952 0.000597850 -0.000629415 + 2 C : -0.001020667 0.003496114 0.000279751 + 3 C : -0.003091997 -0.003499518 -0.002161902 + 4 C : 0.003329264 -0.002519497 0.002692536 + 5 C : 0.000870342 0.003861515 -0.000924310 + 6 C : 0.000463172 0.000118271 0.000491162 + 7 H : -0.000279578 -0.000065508 0.000116413 + 8 H : -0.000064024 -0.000802095 0.000260066 + 9 H : 0.000164629 -0.000414229 0.000174780 + 10 H : 0.000610555 -0.000534223 -0.000243567 + 11 H : 0.000054114 0.000939745 -0.000655553 + 12 H : -0.000454770 -0.000933289 0.000744845 + 13 H : -0.000490610 0.000923308 0.000506336 + 14 H : 0.000881807 -0.000710933 -0.000617131 + 15 H : -0.000269861 -0.000528157 -0.000362541 + 16 H : 0.000351577 0.000070646 0.000328530 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001223246 0.0000062010 -0.0000129515 + +Norm of the Cartesian gradient ... 0.0095813403 +RMS gradient ... 0.0013829473 +MAX gradient ... 0.0038615152 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.392 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 4.6%) +RI-J Coulomb gradient .... 0.111 sec ( 28.3%) +XC gradient .... 0.221 sec ( 56.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.149250201 Eh +Current gradient norm .... 0.009581340 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 .... 0.805247266 +Lowest eigenvalues of augmented Hessian: + -0.001774185 0.002960145 0.016150316 0.025757427 0.029220649 +Length of the computed step .... 0.736344201 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000297 + iter: 5 x= -0.003438 g= 159.591188 f(x)= 0.117183 + iter: 10 x= -0.003732 g= 80.368553 f(x)= 0.000000 +The output lambda is .... -0.003732 (10 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0509524665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0719561760 RMS(Int)= 0.0507599903 + Iter 5: RMS(Cart)= 0.0000001059 RMS(Int)= 0.0000000899 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000940653 +Previously predicted energy change .... -0.000364447 +Actually observed energy change .... -0.000591071 +Ratio of predicted to observed change .... 1.621829859 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005910712 0.0000050000 NO + RMS gradient 0.0007523702 0.0001000000 NO + MAX gradient 0.0030253476 0.0003000000 NO + RMS step 0.0509524665 0.0020000000 NO + MAX step 0.1341616021 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0059 Max(Angles) 1.30 + Max(Dihed) 7.69 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) 1.4998 0.000502 -0.0051 1.4947 + 2. B(C 2,C 1) 1.5565 0.002420 0.0018 1.5584 + 3. B(C 3,C 2) 1.5643 0.003025 0.0021 1.5664 + 4. B(C 4,C 3) 1.5541 0.002974 -0.0001 1.5540 + 5. B(C 5,C 4) 1.4996 0.000660 -0.0059 1.4937 + 6. B(C 5,C 0) 1.3465 0.001680 -0.0027 1.3438 + 7. B(H 6,C 0) 1.1039 0.000061 -0.0010 1.1029 + 8. B(H 7,C 1) 1.1129 -0.000049 -0.0004 1.1125 + 9. B(H 8,C 1) 1.1137 -0.000046 0.0002 1.1139 + 10. B(H 9,C 2) 1.1082 -0.000203 0.0008 1.1089 + 11. B(H 10,C 2) 1.1074 -0.000220 0.0000 1.1075 + 12. B(H 11,C 3) 1.1084 -0.000257 0.0008 1.1092 + 13. B(H 12,C 3) 1.1076 -0.000227 0.0002 1.1078 + 14. B(H 13,C 4) 1.1142 -0.000318 0.0008 1.1149 + 15. B(H 14,C 4) 1.1126 0.000033 -0.0005 1.1121 + 16. B(H 15,C 5) 1.1041 0.000174 -0.0011 1.1030 + 17. A(C 1,C 0,C 5) 124.56 -0.000104 0.03 124.59 + 18. A(C 1,C 0,H 6) 116.19 -0.000237 -0.01 116.18 + 19. A(C 5,C 0,H 6) 119.23 0.000344 -0.04 119.19 + 20. A(C 0,C 1,H 8) 107.99 0.000300 0.57 108.56 + 21. A(C 0,C 1,C 2) 116.62 0.000495 -0.07 116.55 + 22. A(C 2,C 1,H 8) 109.22 -0.000596 -1.09 108.13 + 23. A(C 0,C 1,H 7) 108.86 0.000394 1.06 109.92 + 24. A(H 7,C 1,H 8) 103.89 0.000142 0.43 104.32 + 25. A(C 2,C 1,H 7) 109.50 -0.000758 -0.83 108.67 + 26. A(C 3,C 2,H 9) 108.41 -0.000548 -0.42 107.99 + 27. A(C 1,C 2,H 9) 108.45 0.000344 0.26 108.71 + 28. A(C 1,C 2,C 3) 118.21 -0.000316 -0.42 117.79 + 29. A(H 9,C 2,H 10) 105.16 0.000382 1.10 106.26 + 30. A(C 3,C 2,H 10) 107.85 0.000152 -0.46 107.39 + 31. A(C 1,C 2,H 10) 108.00 0.000072 0.12 108.12 + 32. A(C 2,C 3,C 4) 118.18 -0.000549 -0.50 117.68 + 33. A(H 11,C 3,H 12) 105.11 0.000659 1.18 106.28 + 34. A(C 4,C 3,H 12) 108.36 -0.000501 0.21 108.57 + 35. A(C 2,C 3,H 12) 108.39 0.000638 -0.38 108.01 + 36. A(C 4,C 3,H 11) 108.21 0.000495 0.19 108.40 + 37. A(C 2,C 3,H 11) 107.84 -0.000595 -0.50 107.34 + 38. A(H 13,C 4,H 14) 103.78 0.000333 0.45 104.23 + 39. A(C 3,C 4,H 14) 108.75 -0.000573 -1.30 107.45 + 40. A(C 5,C 4,H 13) 108.61 0.000215 1.15 109.76 + 41. A(C 3,C 4,H 13) 110.05 -0.000293 -0.58 109.48 + 42. A(C 5,C 4,H 14) 108.78 0.000124 0.76 109.54 + 43. A(C 3,C 4,C 5) 116.14 0.000215 -0.37 115.77 + 44. A(C 4,C 5,H 15) 116.30 -0.000583 -0.00 116.30 + 45. A(C 0,C 5,H 15) 119.21 0.000140 -0.02 119.19 + 46. A(C 0,C 5,C 4) 124.49 0.000441 0.03 124.52 + 47. D(H 7,C 1,C 0,C 5) -130.16 0.000321 -1.16 -131.32 + 48. D(H 7,C 1,C 0,H 6) 51.67 0.000213 -0.29 51.37 + 49. D(C 2,C 1,C 0,H 6) 176.12 -0.000104 -0.57 175.55 + 50. D(H 8,C 1,C 0,C 5) 117.65 -0.000187 -2.48 115.18 + 51. D(C 2,C 1,C 0,C 5) -5.71 0.000005 -1.44 -7.15 + 52. D(C 3,C 2,C 1,H 7) 123.13 0.000870 -2.07 121.06 + 53. D(C 3,C 2,C 1,C 0) -1.00 0.000596 -2.75 -3.75 + 54. D(H 9,C 2,C 1,H 8) 0.11 -0.000372 -3.20 -3.08 + 55. D(H 9,C 2,C 1,H 7) -113.03 0.000180 -2.71 -115.75 + 56. D(H 9,C 2,C 1,C 0) 122.84 -0.000094 -3.40 119.44 + 57. D(C 3,C 2,C 1,H 8) -123.72 0.000318 -2.55 -126.27 + 58. D(C 4,C 3,C 2,H 10) 134.26 -0.001099 6.27 140.53 + 59. D(C 4,C 3,C 2,H 9) -112.37 -0.000849 7.10 -105.26 + 60. D(H 11,C 3,C 2,C 1) -111.52 -0.000858 7.31 -104.21 + 61. D(C 4,C 3,C 2,C 1) 11.49 -0.001095 6.81 18.30 + 62. D(H 11,C 3,C 2,H 10) 11.25 -0.000862 6.77 18.02 + 63. D(H 11,C 3,C 2,H 9) 124.62 -0.000612 7.60 132.22 + 64. D(H 13,C 4,C 3,H 11) -128.97 0.000274 -6.90 -135.88 + 65. D(H 13,C 4,C 3,C 2) 108.20 0.001062 -6.04 102.16 + 66. D(C 5,C 4,C 3,H 12) -139.40 0.000830 -6.11 -145.51 + 67. D(C 5,C 4,C 3,H 11) 107.13 0.000063 -7.69 99.45 + 68. D(H 13,C 4,C 3,H 12) -15.51 0.001041 -5.33 -20.83 + 69. D(C 5,C 4,C 3,C 2) -15.69 0.000851 -6.82 -22.51 + 70. D(C 0,C 5,C 4,H 14) 132.99 -0.000632 1.54 134.53 + 71. D(C 0,C 5,C 4,H 13) -114.67 -0.000071 3.02 -111.65 + 72. D(C 0,C 5,C 4,C 3) 9.96 -0.000126 2.93 12.88 + 73. D(H 15,C 5,C 0,H 6) 0.09 0.000041 0.03 0.12 + 74. D(H 15,C 5,C 0,C 1) -178.03 -0.000061 0.92 -177.11 + 75. D(C 4,C 5,C 0,H 6) 179.19 -0.000153 0.46 179.65 + 76. D(H 15,C 5,C 4,C 3) -170.92 -0.000309 3.35 -167.57 + 77. D(C 4,C 5,C 0,C 1) 1.07 -0.000254 1.35 2.43 + 78. D(H 15,C 5,C 4,H 13) 64.45 -0.000254 3.44 67.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.914 %) +Internal coordinates : 0.000 s ( 1.392 %) +B/P matrices and projection : 0.003 s (71.384 %) +Hessian update/contruction : 0.000 s ( 3.637 %) +Making the step : 0.001 s (16.022 %) +Converting the step to Cartesian: 0.000 s ( 1.060 %) +Storing new data : 0.000 s ( 0.436 %) +Checking convergence : 0.000 s ( 0.499 %) +Final printing : 0.000 s ( 4.634 %) +Total time : 0.005 s + +Time for energy+gradient : 3.900 s +Time for complete geometry iter : 4.543 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.707022 1.373146 -0.384601 + C -1.524670 0.149380 -0.121528 + C -0.737496 -1.157197 0.197454 + C 0.825874 -1.099220 0.126761 + C 1.494414 0.302288 0.178206 + C 0.626147 1.447220 -0.229902 + H -1.264886 2.276226 -0.684020 + H -2.204532 -0.044629 -0.980456 + H -2.210699 0.357856 0.730953 + H -1.022867 -1.507170 1.210297 + H -1.072348 -1.942925 -0.507543 + H 1.134383 -1.601043 -0.813100 + H 1.230425 -1.714370 0.954466 + H 1.902762 0.483263 1.199773 + H 2.394867 0.267172 -0.473464 + H 1.135647 2.410003 -0.403296 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.336077 2.594870 -0.726790 + 1 C 6.0000 0 12.011 -2.881209 0.282287 -0.229654 + 2 C 6.0000 0 12.011 -1.393665 -2.186785 0.373135 + 3 C 6.0000 0 12.011 1.560676 -2.077225 0.239543 + 4 C 6.0000 0 12.011 2.824034 0.571242 0.336760 + 5 C 6.0000 0 12.011 1.183246 2.734849 -0.434453 + 6 H 1.0000 0 1.008 -2.390287 4.301443 -1.292610 + 7 H 1.0000 0 1.008 -4.165961 -0.084336 -1.852793 + 8 H 1.0000 0 1.008 -4.177616 0.676250 1.381300 + 9 H 1.0000 0 1.008 -1.932939 -2.848138 2.287130 + 10 H 1.0000 0 1.008 -2.026443 -3.671597 -0.959117 + 11 H 1.0000 0 1.008 2.143673 -3.025534 -1.536536 + 12 H 1.0000 0 1.008 2.325165 -3.239691 1.803680 + 13 H 1.0000 0 1.008 3.595699 0.913235 2.267241 + 14 H 1.0000 0 1.008 4.525642 0.504883 -0.894717 + 15 H 1.0000 0 1.008 2.146061 4.554245 -0.762119 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.495112153862 0.00000000 0.00000000 + C 2 1 0 1.558376222600 116.48930034 0.00000000 + C 3 2 1 1.566041280103 117.64448659 356.24610225 + C 4 3 2 1.553646641138 117.48206104 18.26145926 + C 1 2 3 1.344156566095 124.55980903 352.86352093 + H 1 2 3 1.102912803133 116.19059767 175.56070874 + H 2 1 3 1.112478645537 109.94402001 235.82025323 + H 2 1 3 1.113921045217 108.55871266 122.29473642 + H 3 2 1 1.108949068167 108.75732276 119.42277556 + H 3 2 1 1.107481927549 108.16841249 234.40480106 + H 4 3 2 1.109207816553 107.40718908 255.78517187 + H 4 3 2 1.107775732193 108.07621104 141.49627997 + H 5 4 3 1.114943162895 109.53369723 102.15007738 + H 5 4 3 1.112079788034 107.48938848 214.78724312 + H 6 1 2 1.102999033441 119.21946335 182.90261425 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.825352510296 0.00000000 0.00000000 + C 2 1 0 2.944904274330 116.48930034 0.00000000 + C 3 2 1 2.959389133810 117.64448659 356.24610225 + C 4 3 2 2.935966660638 117.48206104 18.26145926 + C 1 2 3 2.540087791031 124.55980903 352.86352093 + H 1 2 3 2.084203147517 116.19059767 175.56070874 + H 2 1 3 2.102279969901 109.94402001 235.82025323 + H 2 1 3 2.105005710272 108.55871266 122.29473642 + H 3 2 1 2.095610035303 108.75732276 119.42277556 + H 3 2 1 2.092837541334 108.16841249 234.40480106 + H 4 3 2 2.096098998891 107.40718908 255.78517187 + H 4 3 2 2.093392751649 108.07621104 141.49627997 + H 5 4 3 2.106937232760 109.53369723 102.15007738 + H 5 4 3 2.101526238454 107.48938848 214.78724312 + H 6 1 2 2.084366099183 119.21946335 182.90261425 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2180 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5878 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 819 shell pairs + la=1 lb=1: 248 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.437597153134 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.882e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68172 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4261 +Grids setup in 0.3 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: 18.1 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: 8.7 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 -234.1337710373925631 0.00e+00 1.11e-03 5.66e-03 2.32e-02 0.700 0.1 + 2 -234.1348058572502566 -1.03e-03 1.04e-03 5.22e-03 1.80e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1356058654875767 -8.00e-04 8.17e-04 3.95e-03 1.31e-02 0.700 0.1 + 4 -234.1361740040504458 -5.68e-04 2.02e-03 9.57e-03 9.32e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1375046877594457 -1.33e-03 8.10e-05 2.97e-04 1.65e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1375054323239908 -7.45e-07 6.90e-05 2.87e-04 6.81e-05 0.1 + 7 -234.1375055400871759 -1.08e-07 2.83e-05 1.23e-04 5.66e-05 0.1 + 8 -234.1375056289236625 -8.88e-08 1.77e-05 6.33e-05 1.52e-05 0.1 + 9 -234.1375056428065875 -1.39e-08 5.57e-06 6.26e-05 1.54e-05 0.1 + 10 -234.1375056385441837 4.26e-09 5.48e-06 4.08e-05 2.76e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13750564338628 Eh -6371.20543 eV + +Components: +Nuclear Repulsion : 232.43759715313357 Eh 6324.94857 eV +Electronic Energy : -466.57510279651984 Eh -12696.15401 eV +One Electron Energy: -774.53685349019236 Eh -21076.21928 eV +Two Electron Energy: 307.96175069367251 Eh 8380.06527 eV + +Virial components: +Potential Energy : -465.34197875714642 Eh -12662.59900 eV +Kinetic Energy : 231.20447311376012 Eh 6291.39356 eV +Virial Ratio : 2.01268588141970 + +DFT components: +N(Alpha) : 23.000022223110 electrons +N(Beta) : 23.000022223110 electrons +N(Total) : 46.000044446219 electrons +E(X) : -34.353012593255 Eh +E(C) : -1.505502250238 Eh +E(XC) : -35.858514843493 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2624e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0812e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.4793e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6460e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7573e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0224e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012898485 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.150404128560 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000189754 0.000328338 -0.000088449 + 2 C : -0.000375910 0.000009215 -0.000020408 + 3 C : -0.000184470 -0.000305028 0.000050047 + 4 C : 0.000207520 -0.000289959 0.000035164 + 5 C : 0.000369692 0.000045937 0.000046413 + 6 C : 0.000169375 0.000345288 -0.000049154 + 7 H : -0.000049120 0.000093430 -0.000029295 + 8 H : -0.000103739 0.000000144 -0.000034311 + 9 H : -0.000107321 0.000011836 0.000022394 + 10 H : -0.000056898 -0.000090672 0.000049829 + 11 H : -0.000051447 -0.000099307 -0.000013001 + 12 H : 0.000064106 -0.000095120 -0.000023486 + 13 H : 0.000058093 -0.000086763 0.000037428 + 14 H : 0.000102692 0.000022484 0.000045138 + 15 H : 0.000103558 0.000011025 -0.000011255 + 16 H : 0.000043625 0.000099152 -0.000017055 + +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 ... 0.0009836054 +RMS gradient ... 0.0001419712 +MAX gradient ... 0.0003759100 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001391431 -0.001033001 -0.000570866 + 2 C : -0.000254529 0.009293824 -0.000687478 + 3 C : -0.006669976 -0.004571614 -0.003124692 + 4 C : 0.007204410 -0.003507455 0.003382666 + 5 C : -0.000693949 0.010219567 -0.002162256 + 6 C : -0.001848545 -0.002233029 0.001110644 + 7 H : 0.000007147 -0.000711567 0.000255172 + 8 H : 0.000291860 -0.002637588 0.000542315 + 9 H : 0.000660422 -0.001680218 0.001161802 + 10 H : 0.001453921 -0.000220916 0.000575343 + 11 H : 0.000764273 0.001518222 -0.002088512 + 12 H : -0.001461987 -0.001064323 -0.000044431 + 13 H : -0.001269690 0.001607266 0.001841345 + 14 H : 0.001070090 -0.002021751 -0.000046969 + 15 H : -0.000873773 -0.002251891 -0.000799431 + 16 H : 0.000228898 -0.000705525 0.000655346 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000019922 0.0000092970 -0.0000708647 + +Norm of the Cartesian gradient ... 0.0201514979 +RMS gradient ... 0.0029086182 +MAX gradient ... 0.0102195673 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.369 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 4.7%) +RI-J Coulomb gradient .... 0.079 sec ( 21.4%) +XC gradient .... 0.240 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.150404129 Eh +Current gradient norm .... 0.020151498 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 .... 0.820834027 +Lowest eigenvalues of augmented Hessian: + -0.001916422 0.002843448 0.016159537 0.025759641 0.029220771 +Length of the computed step .... 0.695837124 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000297 + iter: 5 x= -0.004674 g= 107.228615 f(x)= 0.154561 + iter: 10 x= -0.006212 g= 23.565832 f(x)= 0.000000 +The output lambda is .... -0.006212 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0339683110 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0482552954 RMS(Int)= 0.0338658287 + Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000059 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000790620 +Previously predicted energy change .... -0.000940653 +Actually observed energy change .... -0.001153928 +Ratio of predicted to observed change .... 1.226730436 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011539280 0.0000050000 NO + RMS gradient 0.0012421498 0.0001000000 NO + MAX gradient 0.0035781690 0.0003000000 NO + RMS step 0.0339683110 0.0020000000 NO + MAX step 0.0854114898 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.50 + Max(Dihed) 4.89 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) 1.4951 -0.001736 -0.0015 1.4936 + 2. B(C 2,C 1) 1.5584 0.001801 0.0006 1.5590 + 3. B(C 3,C 2) 1.5660 0.003578 -0.0004 1.5656 + 4. B(C 4,C 3) 1.5536 0.002666 -0.0009 1.5527 + 5. B(C 5,C 4) 1.4938 -0.002187 -0.0016 1.4921 + 6. B(C 5,C 0) 1.3442 -0.001329 -0.0008 1.3433 + 7. B(H 6,C 0) 1.1029 -0.000655 -0.0002 1.1027 + 8. B(H 7,C 1) 1.1125 -0.000137 -0.0002 1.1123 + 9. B(H 8,C 1) 1.1139 0.000168 0.0000 1.1139 + 10. B(H 9,C 2) 1.1089 0.000221 0.0004 1.1093 + 11. B(H 10,C 2) 1.1075 0.000022 0.0001 1.1076 + 12. B(H 11,C 3) 1.1092 0.000112 0.0005 1.1097 + 13. B(H 12,C 3) 1.1078 0.000020 0.0002 1.1080 + 14. B(H 13,C 4) 1.1149 0.000021 0.0003 1.1153 + 15. B(H 14,C 4) 1.1121 -0.000168 -0.0001 1.1120 + 16. B(H 15,C 5) 1.1030 -0.000613 -0.0003 1.1027 + 17. A(C 1,C 0,C 5) 124.56 0.000336 -0.00 124.56 + 18. A(C 1,C 0,H 6) 116.19 -0.000561 0.02 116.21 + 19. A(C 5,C 0,H 6) 119.20 0.000233 -0.03 119.16 + 20. A(C 0,C 1,H 8) 108.56 0.001325 0.14 108.70 + 21. A(C 0,C 1,C 2) 116.49 0.000454 -0.07 116.42 + 22. A(C 2,C 1,H 8) 108.14 -0.002061 -0.43 107.71 + 23. A(C 0,C 1,H 7) 109.94 0.001864 0.43 110.38 + 24. A(H 7,C 1,H 8) 104.31 0.000763 0.13 104.44 + 25. A(C 2,C 1,H 7) 108.69 -0.002344 -0.21 108.48 + 26. A(C 3,C 2,H 9) 108.05 -0.001135 -0.09 107.96 + 27. A(C 1,C 2,H 9) 108.76 0.000818 0.14 108.90 + 28. A(C 1,C 2,C 3) 117.64 -0.000772 -0.21 117.44 + 29. A(H 9,C 2,H 10) 106.24 0.001801 0.34 106.58 + 30. A(C 3,C 2,H 10) 107.42 -0.000938 -0.19 107.23 + 31. A(C 1,C 2,H 10) 108.17 0.000502 0.05 108.22 + 32. A(C 2,C 3,C 4) 117.48 -0.001154 -0.24 117.24 + 33. A(H 11,C 3,H 12) 106.28 0.001960 0.39 106.67 + 34. A(C 4,C 3,H 12) 108.60 -0.000830 0.15 108.75 + 35. A(C 2,C 3,H 12) 108.08 0.000711 -0.20 107.87 + 36. A(C 4,C 3,H 11) 108.45 0.000932 0.08 108.53 + 37. A(C 2,C 3,H 11) 107.41 -0.001282 -0.12 107.29 + 38. A(H 13,C 4,H 14) 104.21 0.000964 0.12 104.33 + 39. A(C 3,C 4,H 14) 107.49 -0.002421 -0.49 107.00 + 40. A(C 5,C 4,H 13) 109.80 0.001169 0.50 110.31 + 41. A(C 3,C 4,H 13) 109.53 -0.001220 -0.20 109.33 + 42. A(C 5,C 4,H 14) 109.56 0.001362 0.33 109.89 + 43. A(C 3,C 4,C 5) 115.61 0.000174 -0.24 115.37 + 44. A(C 4,C 5,H 15) 116.33 -0.001309 0.08 116.41 + 45. A(C 0,C 5,H 15) 119.22 0.000034 -0.02 119.20 + 46. A(C 0,C 5,C 4) 124.45 0.001272 -0.06 124.40 + 47. D(H 7,C 1,C 0,C 5) -131.32 0.001037 -0.61 -131.92 + 48. D(H 7,C 1,C 0,H 6) 51.38 0.000833 -0.14 51.24 + 49. D(C 2,C 1,C 0,H 6) 175.56 -0.000422 -0.12 175.44 + 50. D(H 8,C 1,C 0,C 5) 115.16 -0.001562 -1.09 114.07 + 51. D(C 2,C 1,C 0,C 5) -7.14 -0.000217 -0.58 -7.72 + 52. D(C 3,C 2,C 1,H 7) 121.06 0.001802 -1.88 119.18 + 53. D(C 3,C 2,C 1,C 0) -3.75 0.000914 -2.23 -5.98 + 54. D(H 9,C 2,C 1,H 8) -3.09 -0.000929 -2.13 -5.22 + 55. D(H 9,C 2,C 1,H 7) -115.76 0.000382 -2.02 -117.78 + 56. D(H 9,C 2,C 1,C 0) 119.42 -0.000506 -2.36 117.06 + 57. D(C 3,C 2,C 1,H 8) -126.27 0.000491 -2.00 -128.27 + 58. D(C 4,C 3,C 2,H 10) 140.49 -0.002233 4.51 145.00 + 59. D(C 4,C 3,C 2,H 9) -105.27 -0.001168 4.76 -100.51 + 60. D(H 11,C 3,C 2,C 1) -104.21 -0.000973 4.89 -99.32 + 61. D(C 4,C 3,C 2,C 1) 18.26 -0.001592 4.76 23.02 + 62. D(H 11,C 3,C 2,H 10) 18.01 -0.001613 4.64 22.65 + 63. D(H 11,C 3,C 2,H 9) 132.25 -0.000549 4.89 137.14 + 64. D(H 13,C 4,C 3,H 11) -135.91 -0.000050 -4.41 -140.32 + 65. D(H 13,C 4,C 3,C 2) 102.15 0.001726 -4.16 97.99 + 66. D(C 5,C 4,C 3,H 12) -145.48 0.001621 -4.16 -149.64 + 67. D(C 5,C 4,C 3,H 11) 99.43 -0.000746 -4.74 94.69 + 68. D(H 13,C 4,C 3,H 12) -20.82 0.002316 -3.84 -24.65 + 69. D(C 5,C 4,C 3,C 2) -22.51 0.001030 -4.49 -27.00 + 70. D(C 0,C 5,C 4,H 14) 134.49 -0.001866 1.26 135.75 + 71. D(C 0,C 5,C 4,H 13) -111.63 0.000678 1.85 -109.78 + 72. D(C 0,C 5,C 4,C 3) 12.89 0.000137 1.82 14.71 + 73. D(H 15,C 5,C 0,H 6) 0.13 0.000401 0.01 0.14 + 74. D(H 15,C 5,C 0,C 1) -177.10 0.000211 0.48 -176.61 + 75. D(C 4,C 5,C 0,H 6) 179.66 -0.000112 0.31 179.97 + 76. D(H 15,C 5,C 4,C 3) -167.57 -0.000357 2.12 -165.45 + 77. D(C 4,C 5,C 0,C 1) 2.43 -0.000302 0.79 3.22 + 78. D(H 15,C 5,C 4,H 13) 67.91 0.000184 2.14 70.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.353 %) +Internal coordinates : 0.000 s ( 0.415 %) +B/P matrices and projection : 0.000 s ( 8.734 %) +Hessian update/contruction : 0.000 s ( 3.485 %) +Making the step : 0.001 s (14.419 %) +Converting the step to Cartesian: 0.000 s ( 0.954 %) +Storing new data : 0.000 s ( 0.436 %) +Checking convergence : 0.000 s ( 0.560 %) +Final printing : 0.003 s (70.643 %) +Total time : 0.005 s + +Time for energy+gradient : 4.188 s +Time for complete geometry iter : 4.801 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.702791 1.367176 -0.401245 + C -1.522576 0.148750 -0.126090 + C -0.734588 -1.152046 0.216679 + C 0.825144 -1.096127 0.099582 + C 1.488586 0.303641 0.198744 + C 0.627588 1.445099 -0.228295 + H -1.257076 2.265877 -0.719142 + H -2.200421 -0.063979 -0.981969 + H -2.208348 0.364105 0.724903 + H -0.990409 -1.467003 1.249111 + H -1.086127 -1.958809 -0.455897 + H 1.100967 -1.550420 -0.874556 + H 1.250580 -1.749623 0.886715 + H 1.859968 0.464987 1.237921 + H 2.411116 0.272123 -0.421337 + H 1.138387 2.406249 -0.405125 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328083 2.583589 -0.758243 + 1 C 6.0000 0 12.011 -2.877251 0.281097 -0.238276 + 2 C 6.0000 0 12.011 -1.388170 -2.177052 0.409463 + 3 C 6.0000 0 12.011 1.559297 -2.071380 0.188182 + 4 C 6.0000 0 12.011 2.813020 0.573799 0.375572 + 5 C 6.0000 0 12.011 1.185970 2.730842 -0.431416 + 6 H 1.0000 0 1.008 -2.375530 4.281887 -1.358981 + 7 H 1.0000 0 1.008 -4.158194 -0.120902 -1.855652 + 8 H 1.0000 0 1.008 -4.173174 0.688058 1.369868 + 9 H 1.0000 0 1.008 -1.871601 -2.772233 2.360478 + 10 H 1.0000 0 1.008 -2.052483 -3.701613 -0.861520 + 11 H 1.0000 0 1.008 2.080527 -2.929870 -1.652670 + 12 H 1.0000 0 1.008 2.363254 -3.306309 1.675649 + 13 H 1.0000 0 1.008 3.514830 0.878698 2.339333 + 14 H 1.0000 0 1.008 4.556349 0.514238 -0.796211 + 15 H 1.0000 0 1.008 2.151239 4.547152 -0.765576 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.494094464739 0.00000000 0.00000000 + C 2 1 0 1.559001732158 116.33334066 0.00000000 + C 3 2 1 1.565120922012 117.22225139 354.02179785 + C 4 3 2 1.552204944896 116.96121440 22.96857282 + C 1 2 3 1.343835371506 124.52562356 352.29636440 + H 1 2 3 1.102702498500 116.22628451 175.45257421 + H 2 1 3 1.112320623734 110.40317371 235.79052691 + H 2 1 3 1.113934949875 108.71246937 121.76140728 + H 3 2 1 1.109305613601 108.96340251 117.03961231 + H 3 2 1 1.107611662396 108.28935061 232.57880705 + H 4 3 2 1.109686548087 107.38281140 260.67226415 + H 4 3 2 1.107985410478 107.96442596 146.00402319 + H 5 4 3 1.115278807425 109.40933601 97.97528754 + H 5 4 3 1.112004628834 107.06204662 210.46660381 + H 6 1 2 1.102720488812 119.24086615 183.39226105 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.823429356564 0.00000000 0.00000000 + C 2 1 0 2.946086316087 116.33334066 0.00000000 + C 3 2 1 2.957649909073 117.22225139 354.02179785 + C 4 3 2 2.933242249571 116.96121440 22.96857282 + C 1 2 3 2.539480821223 124.52562356 352.29636440 + H 1 2 3 2.083805729356 116.22628451 175.45257421 + H 2 1 3 2.101981351969 110.40317371 235.79052691 + H 2 1 3 2.105031986266 108.71246937 121.76140728 + H 3 2 1 2.096283808527 108.96340251 117.03961231 + H 3 2 1 2.093082704666 108.28935061 232.57880705 + H 4 3 2 2.097003670381 107.38281140 260.67226415 + H 4 3 2 2.093788986184 107.96442596 146.00402319 + H 5 4 3 2.107571508999 109.40933601 97.97528754 + H 5 4 3 2.101384208148 107.06204662 210.46660381 + H 6 1 2 2.083839726118 119.24086615 183.39226105 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2179 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5887 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 819 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.699823220121 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.265e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68159 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4260 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1369207446916505 0.00e+00 7.53e-04 3.78e-03 1.54e-02 0.700 0.1 + 2 -234.1373761732573655 -4.55e-04 7.08e-04 3.48e-03 1.20e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1377284718177236 -3.52e-04 5.55e-04 2.64e-03 8.69e-03 0.700 0.1 + 4 -234.1379787578477192 -2.50e-04 1.37e-03 6.38e-03 6.18e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1385645131508397 -5.86e-04 5.10e-05 1.91e-04 1.08e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1385648182670991 -3.05e-07 4.14e-05 1.55e-04 4.36e-05 0.1 + 7 -234.1385648805193398 -6.23e-08 1.36e-05 6.73e-05 1.79e-05 0.1 + 8 -234.1385648827097441 -2.19e-09 9.30e-06 4.30e-05 1.50e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.13856489123012 Eh -6371.23426 eV + +Components: +Nuclear Repulsion : 232.69982322012052 Eh 6332.08411 eV +Electronic Energy : -466.83838811135064 Eh -12703.31836 eV +One Electron Energy: -775.05719577727939 Eh -21090.37851 eV +Two Electron Energy: 308.21880766592875 Eh 8387.06015 eV + +Virial components: +Potential Energy : -465.34816526490317 Eh -12662.76734 eV +Kinetic Energy : 231.20960037367303 Eh 6291.53308 eV +Virial Ratio : 2.01266800562271 + +DFT components: +N(Alpha) : 23.000024226972 electrons +N(Beta) : 23.000024226972 electrons +N(Total) : 46.000048453944 electrons +E(X) : -34.354210308843 Eh +E(C) : -1.505666524966 Eh +E(XC) : -35.859876833809 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.1904e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3000e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.3038e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0810e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4985e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7010e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012927099 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.151491990271 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000188493 0.000326911 -0.000091825 + 2 C : -0.000375077 0.000008583 -0.000020496 + 3 C : -0.000183414 -0.000303227 0.000054473 + 4 C : 0.000206941 -0.000288567 0.000028719 + 5 C : 0.000367706 0.000045476 0.000050899 + 6 C : 0.000169390 0.000343781 -0.000048628 + 7 H : -0.000049177 0.000093667 -0.000031085 + 8 H : -0.000104546 -0.000000256 -0.000034426 + 9 H : -0.000107760 0.000011823 0.000022012 + 10 H : -0.000056952 -0.000090657 0.000051507 + 11 H : -0.000051413 -0.000099172 -0.000010654 + 12 H : 0.000064060 -0.000094346 -0.000025350 + 13 H : 0.000058191 -0.000087299 0.000034157 + 14 H : 0.000103052 0.000022450 0.000046879 + 15 H : 0.000103556 0.000011010 -0.000009052 + 16 H : 0.000043934 0.000099824 -0.000017129 + +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 ... 0.0009808508 +RMS gradient ... 0.0001415736 +MAX gradient ... 0.0003750765 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002024848 -0.001634732 -0.000663137 + 2 C : -0.000198357 0.011176577 -0.001100403 + 3 C : -0.007879052 -0.004770584 -0.003052390 + 4 C : 0.008673001 -0.003666118 0.003219486 + 5 C : -0.001392871 0.012390660 -0.002434796 + 6 C : -0.002428465 -0.003007660 0.001368523 + 7 H : 0.000098693 -0.000846765 0.000286201 + 8 H : 0.000338508 -0.003270188 0.000779990 + 9 H : 0.000919561 -0.002060695 0.001538766 + 10 H : 0.001593845 -0.000248571 0.000635170 + 11 H : 0.001009069 0.001668743 -0.002629037 + 12 H : -0.001738612 -0.001209570 -0.000129175 + 13 H : -0.001499677 0.001694948 0.002314087 + 14 H : 0.001229545 -0.002462765 0.000036597 + 15 H : -0.000966540 -0.002868279 -0.000941488 + 16 H : 0.000216505 -0.000885001 0.000771606 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000565353 0.0000338523 -0.0000967372 + +Norm of the Cartesian gradient ... 0.0239209027 +RMS gradient ... 0.0034526849 +MAX gradient ... 0.0123906603 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.331 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 3.2%) +RI-J Coulomb gradient .... 0.080 sec ( 24.2%) +XC gradient .... 0.208 sec ( 62.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.151491990 Eh +Current gradient norm .... 0.023920903 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 .... 0.822461365 +Lowest eigenvalues of augmented Hessian: + -0.002184723 0.002943622 0.016179094 0.025762528 0.029221288 +Length of the computed step .... 0.691608142 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000297 + iter: 5 x= -0.003666 g= 165.972203 f(x)= 0.141603 + iter: 10 x= -0.004077 g= 74.332915 f(x)= 0.000000 +The output lambda is .... -0.004077 (10 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0509524665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0721298911 RMS(Int)= 0.7123331428 + Iter 5: RMS(Cart)= 0.0000000870 RMS(Int)= 0.0000000736 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001210947 +Previously predicted energy change .... -0.000790620 +Actually observed energy change .... -0.001087862 +Ratio of predicted to observed change .... 1.375959642 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010878617 0.0000050000 NO + RMS gradient 0.0014824788 0.0001000000 NO + MAX gradient 0.0038964953 0.0003000000 NO + RMS step 0.0509524665 0.0020000000 NO + MAX step 0.1314135678 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0025 Max(Angles) 0.85 + Max(Dihed) 7.53 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) 1.4941 -0.002331 -0.0025 1.4916 + 2. B(C 2,C 1) 1.5590 0.001640 0.0023 1.5613 + 3. B(C 3,C 2) 1.5651 0.003896 0.0011 1.5662 + 4. B(C 4,C 3) 1.5522 0.002546 0.0003 1.5525 + 5. B(C 5,C 4) 1.4922 -0.003082 -0.0024 1.4898 + 6. B(C 5,C 0) 1.3438 -0.002016 -0.0010 1.3428 + 7. B(H 6,C 0) 1.1027 -0.000822 -0.0004 1.1023 + 8. B(H 7,C 1) 1.1123 -0.000180 -0.0003 1.1121 + 9. B(H 8,C 1) 1.1139 0.000210 0.0000 1.1140 + 10. B(H 9,C 2) 1.1093 0.000293 0.0005 1.1098 + 11. B(H 10,C 2) 1.1076 0.000062 0.0000 1.1076 + 12. B(H 11,C 3) 1.1097 0.000177 0.0006 1.1103 + 13. B(H 12,C 3) 1.1080 0.000068 0.0001 1.1081 + 14. B(H 13,C 4) 1.1153 0.000088 0.0003 1.1156 + 15. B(H 14,C 4) 1.1120 -0.000196 -0.0002 1.1118 + 16. B(H 15,C 5) 1.1027 -0.000795 -0.0004 1.1023 + 17. A(C 1,C 0,C 5) 124.53 0.000480 -0.01 124.52 + 18. A(C 1,C 0,H 6) 116.23 -0.000629 0.01 116.24 + 19. A(C 5,C 0,H 6) 119.17 0.000158 -0.02 119.15 + 20. A(C 0,C 1,H 8) 108.71 0.001673 0.29 109.00 + 21. A(C 0,C 1,C 2) 116.33 0.000381 -0.04 116.29 + 22. A(C 2,C 1,H 8) 107.73 -0.002546 -0.74 106.98 + 23. A(C 0,C 1,H 7) 110.40 0.002405 0.71 111.12 + 24. A(H 7,C 1,H 8) 104.46 0.000939 0.22 104.67 + 25. A(C 2,C 1,H 7) 108.52 -0.002876 -0.44 108.08 + 26. A(C 3,C 2,H 9) 108.03 -0.001267 -0.27 107.76 + 27. A(C 1,C 2,H 9) 108.96 0.000925 0.22 109.18 + 28. A(C 1,C 2,C 3) 117.22 -0.000863 -0.36 116.86 + 29. A(H 9,C 2,H 10) 106.57 0.002251 0.66 107.23 + 30. A(C 3,C 2,H 10) 107.27 -0.001426 -0.24 107.03 + 31. A(C 1,C 2,H 10) 108.29 0.000684 0.09 108.38 + 32. A(C 2,C 3,C 4) 116.96 -0.001275 -0.41 116.55 + 33. A(H 11,C 3,H 12) 106.66 0.002299 0.77 107.43 + 34. A(C 4,C 3,H 12) 108.81 -0.000886 0.20 109.01 + 35. A(C 2,C 3,H 12) 107.96 0.000670 -0.26 107.71 + 36. A(C 4,C 3,H 11) 108.60 0.001041 0.14 108.74 + 37. A(C 2,C 3,H 11) 107.38 -0.001495 -0.31 107.07 + 38. A(H 13,C 4,H 14) 104.32 0.001032 0.26 104.59 + 39. A(C 3,C 4,H 14) 107.06 -0.003095 -0.85 106.22 + 40. A(C 5,C 4,H 13) 110.37 0.001485 0.82 111.19 + 41. A(C 3,C 4,H 13) 109.41 -0.001475 -0.37 109.04 + 42. A(C 5,C 4,H 14) 109.92 0.001884 0.51 110.44 + 43. A(C 3,C 4,C 5) 115.15 0.000138 -0.34 114.81 + 44. A(C 4,C 5,H 15) 116.45 -0.001545 0.07 116.52 + 45. A(C 0,C 5,H 15) 119.24 0.000006 -0.02 119.22 + 46. A(C 0,C 5,C 4) 124.31 0.001537 -0.05 124.27 + 47. D(H 7,C 1,C 0,C 5) -131.91 0.001252 -0.76 -132.67 + 48. D(H 7,C 1,C 0,H 6) 51.24 0.001045 -0.12 51.13 + 49. D(C 2,C 1,C 0,H 6) 175.45 -0.000534 -0.15 175.30 + 50. D(H 8,C 1,C 0,C 5) 114.06 -0.002095 -1.57 112.48 + 51. D(C 2,C 1,C 0,C 5) -7.70 -0.000327 -0.79 -8.50 + 52. D(C 3,C 2,C 1,H 7) 119.19 0.002154 -2.79 116.41 + 53. D(C 3,C 2,C 1,C 0) -5.98 0.001041 -3.33 -9.31 + 54. D(H 9,C 2,C 1,H 8) -5.24 -0.000989 -3.51 -8.75 + 55. D(H 9,C 2,C 1,H 7) -117.79 0.000577 -3.22 -121.01 + 56. D(H 9,C 2,C 1,C 0) 117.04 -0.000536 -3.77 113.27 + 57. D(C 3,C 2,C 1,H 8) -128.26 0.000588 -3.07 -131.33 + 58. D(C 4,C 3,C 2,H 10) 144.94 -0.002627 6.68 151.62 + 59. D(C 4,C 3,C 2,H 9) -100.52 -0.001350 7.19 -93.33 + 60. D(H 11,C 3,C 2,C 1) -99.33 -0.001089 7.36 -91.97 + 61. D(C 4,C 3,C 2,C 1) 22.97 -0.001795 7.02 29.99 + 62. D(H 11,C 3,C 2,H 10) 22.64 -0.001922 7.02 29.66 + 63. D(H 11,C 3,C 2,H 9) 137.18 -0.000645 7.53 144.71 + 64. D(H 13,C 4,C 3,H 11) -140.36 -0.000078 -6.66 -147.02 + 65. D(H 13,C 4,C 3,C 2) 97.98 0.001972 -6.07 91.91 + 66. D(C 5,C 4,C 3,H 12) -149.60 0.001846 -6.12 -155.71 + 67. D(C 5,C 4,C 3,H 11) 94.67 -0.000965 -7.19 87.47 + 68. D(H 13,C 4,C 3,H 12) -24.63 0.002733 -5.58 -30.21 + 69. D(C 5,C 4,C 3,C 2) -26.99 0.001085 -6.60 -33.60 + 70. D(C 0,C 5,C 4,H 14) 135.70 -0.002256 1.75 137.45 + 71. D(C 0,C 5,C 4,H 13) -109.76 0.000917 2.77 -106.99 + 72. D(C 0,C 5,C 4,C 3) 14.71 0.000260 2.71 17.42 + 73. D(H 15,C 5,C 0,H 6) 0.15 0.000528 0.02 0.17 + 74. D(H 15,C 5,C 0,C 1) -176.61 0.000338 0.68 -175.93 + 75. D(C 4,C 5,C 0,H 6) 179.98 -0.000090 0.44 180.42 + 76. D(H 15,C 5,C 4,C 3) -165.45 -0.000340 3.12 -162.33 + 77. D(C 4,C 5,C 0,C 1) 3.22 -0.000280 1.10 4.33 + 78. D(H 15,C 5,C 4,H 13) 70.08 0.000317 3.18 73.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.535 %) +Internal coordinates : 0.000 s ( 0.663 %) +B/P matrices and projection : 0.001 s (16.980 %) +Hessian update/contruction : 0.000 s ( 4.790 %) +Making the step : 0.001 s (26.518 %) +Converting the step to Cartesian: 0.000 s ( 1.775 %) +Storing new data : 0.000 s ( 0.749 %) +Checking convergence : 0.000 s ( 0.898 %) +Final printing : 0.002 s (47.070 %) +Total time : 0.005 s + +Time for energy+gradient : 3.851 s +Time for complete geometry iter : 4.433 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.695939 1.358135 -0.425467 + C -1.519211 0.147609 -0.133656 + C -0.729462 -1.144781 0.245320 + C 0.823605 -1.090774 0.059002 + C 1.479219 0.304918 0.229834 + C 0.630369 1.441624 -0.225351 + H -1.244650 2.249726 -0.770583 + H -2.192726 -0.094865 -0.984685 + H -2.205756 0.370837 0.714702 + H -0.937402 -1.404474 1.304041 + H -1.103647 -1.981358 -0.376746 + H 1.046578 -1.470102 -0.960352 + H 1.278283 -1.796462 0.782309 + H 1.795228 0.434319 1.291904 + H 2.431301 0.275809 -0.343600 + H 1.144209 2.399837 -0.406672 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.315133 2.566504 -0.804017 + 1 C 6.0000 0 12.011 -2.870893 0.278941 -0.252573 + 2 C 6.0000 0 12.011 -1.378483 -2.163322 0.463587 + 3 C 6.0000 0 12.011 1.556388 -2.061265 0.111497 + 4 C 6.0000 0 12.011 2.795320 0.576212 0.434324 + 5 C 6.0000 0 12.011 1.191225 2.724275 -0.425852 + 6 H 1.0000 0 1.008 -2.352048 4.251367 -1.456191 + 7 H 1.0000 0 1.008 -4.143652 -0.179268 -1.860785 + 8 H 1.0000 0 1.008 -4.168274 0.700781 1.350591 + 9 H 1.0000 0 1.008 -1.771433 -2.654071 2.464280 + 10 H 1.0000 0 1.008 -2.085591 -3.744223 -0.711946 + 11 H 1.0000 0 1.008 1.977746 -2.778091 -1.814802 + 12 H 1.0000 0 1.008 2.415604 -3.394821 1.478351 + 13 H 1.0000 0 1.008 3.392489 0.820744 2.441345 + 14 H 1.0000 0 1.008 4.594493 0.521203 -0.649310 + 15 H 1.0000 0 1.008 2.162242 4.535034 -0.768499 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492750680497 0.00000000 0.00000000 + C 2 1 0 1.561281397544 116.08792531 0.00000000 + C 3 2 1 1.565134980147 116.38973936 350.70829974 + C 4 3 2 1.551441831193 115.92915280 29.87804661 + C 1 2 3 1.343915430144 124.44099205 351.54106625 + H 1 2 3 1.102326592244 116.26856965 175.32338915 + H 2 1 3 1.112055417206 111.17642693 235.82041114 + H 2 1 3 1.113950495832 109.04298148 120.92146171 + H 3 2 1 1.109761168888 109.29887443 113.22486978 + H 3 2 1 1.107628654583 108.54199063 229.83795821 + H 4 3 2 1.110265251332 107.26468870 268.01516819 + H 4 3 2 1.108106958710 107.90720379 152.55941042 + H 5 4 3 1.115615459717 109.20045365 91.88555841 + H 5 4 3 1.111815286203 106.35130877 204.20021617 + H 6 1 2 1.102306746051 119.31109545 184.07751408 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.820889972365 0.00000000 0.00000000 + C 2 1 0 2.950394259344 116.08792531 0.00000000 + C 3 2 1 2.957676475097 116.38973936 350.70829974 + C 4 3 2 2.931800173663 115.92915280 29.87804661 + C 1 2 3 2.539632110123 124.44099205 351.54106625 + H 1 2 3 2.083095369479 116.26856965 175.32338915 + H 2 1 3 2.101480184263 111.17642693 235.82041114 + H 2 1 3 2.105061363869 109.04298148 120.92146171 + H 3 2 1 2.097144683259 109.29887443 113.22486978 + H 3 2 1 2.093114815245 108.54199063 229.83795821 + H 4 3 2 2.098097261026 107.26468870 268.01516819 + H 4 3 2 2.094018679055 107.90720379 152.55941042 + H 5 4 3 2.108207689633 109.20045365 91.88555841 + H 5 4 3 2.101026402430 106.35130877 204.20021617 + H 6 1 2 2.083057865609 119.31109545 184.07751408 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2180 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5900 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 820 shell pairs + la=1 lb=1: 247 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.069095951646 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.922e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68153 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4260 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1364798540926415 0.00e+00 1.09e-03 5.85e-03 2.30e-02 0.700 0.1 + 2 -234.1374950626418183 -1.02e-03 1.03e-03 5.38e-03 1.78e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1382794451027678 -7.84e-04 8.04e-04 4.08e-03 1.29e-02 0.700 0.1 + 4 -234.1388364313158661 -5.57e-04 1.99e-03 9.85e-03 9.20e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1401398747779297 -1.30e-03 7.40e-05 2.76e-04 1.57e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1401405282286134 -6.53e-07 5.96e-05 2.25e-04 6.81e-05 0.1 + 7 -234.1401406601472388 -1.32e-07 2.11e-05 9.29e-05 2.68e-05 0.1 + 8 -234.1401406659861379 -5.84e-09 1.45e-05 5.34e-05 2.07e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14014068605147 Eh -6371.27714 eV + +Components: +Nuclear Repulsion : 233.06909595164583 Eh 6342.13253 eV +Electronic Energy : -467.20923663769730 Eh -12713.40967 eV +One Electron Energy: -775.79046952648241 Eh -21110.33190 eV +Two Electron Energy: 308.58123288878511 Eh 8396.92224 eV + +Virial components: +Potential Energy : -465.35040844085972 Eh -12662.82838 eV +Kinetic Energy : 231.21026775480823 Eh 6291.55124 eV +Virial Ratio : 2.01267189800736 + +DFT components: +N(Alpha) : 23.000040327128 electrons +N(Beta) : 23.000040327128 electrons +N(Total) : 46.000080654255 electrons +E(X) : -34.354328263412 Eh +E(C) : -1.505776603079 Eh +E(XC) : -35.860104866491 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.8389e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3363e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4527e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5673e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0653e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.3248e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.012973772 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.153114458440 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000186300 0.000324459 -0.000096832 + 2 C : -0.000373486 0.000007322 -0.000020947 + 3 C : -0.000181368 -0.000300175 0.000061201 + 4 C : 0.000205670 -0.000285854 0.000019092 + 5 C : 0.000364167 0.000044330 0.000057747 + 6 C : 0.000169581 0.000341149 -0.000047993 + 7 H : -0.000049331 0.000094147 -0.000033707 + 8 H : -0.000105829 -0.000000958 -0.000034556 + 9 H : -0.000108584 0.000011749 0.000021378 + 10 H : -0.000056616 -0.000090403 0.000053619 + 11 H : -0.000051415 -0.000099130 -0.000007137 + 12 H : 0.000063465 -0.000092423 -0.000027458 + 13 H : 0.000058502 -0.000088219 0.000029274 + 14 H : 0.000103330 0.000022133 0.000049278 + 15 H : 0.000103709 0.000010947 -0.000005812 + 16 H : 0.000044505 0.000100924 -0.000017148 + +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 ... 0.0009757887 +RMS gradient ... 0.0001408430 +MAX gradient ... 0.0003734865 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002520967 -0.002373377 -0.000871260 + 2 C : -0.000339763 0.014680540 -0.002256337 + 3 C : -0.010518456 -0.005755684 -0.002291876 + 4 C : 0.011708679 -0.004731351 0.002153814 + 5 C : -0.002252338 0.016453764 -0.001982893 + 6 C : -0.002760543 -0.004227773 0.001508251 + 7 H : 0.000187739 -0.001092291 0.000394480 + 8 H : 0.000407035 -0.004306369 0.001243826 + 9 H : 0.001313086 -0.002766941 0.002131046 + 10 H : 0.001903059 -0.000091024 0.000742973 + 11 H : 0.001456915 0.001824502 -0.003346254 + 12 H : -0.002397554 -0.001191811 -0.000319099 + 13 H : -0.001739040 0.001790647 0.002895547 + 14 H : 0.001417782 -0.003048902 0.000151116 + 15 H : -0.001172999 -0.003975524 -0.001128805 + 16 H : 0.000265429 -0.001188408 0.000975472 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000159135 -0.0000062960 -0.0000417694 + +Norm of the Cartesian gradient ... 0.0310581100 +RMS gradient ... 0.0044828520 +MAX gradient ... 0.0164537641 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.333 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.013 sec ( 4.1%) +RI-J Coulomb gradient .... 0.080 sec ( 24.1%) +XC gradient .... 0.207 sec ( 62.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.153114458 Eh +Current gradient norm .... 0.031058110 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 .... 0.856877235 +Lowest eigenvalues of augmented Hessian: + -0.002135741 0.002503862 0.016225155 0.025769496 0.029224655 +Length of the computed step .... 0.601627043 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000297 + iter: 5 x= -0.003143 g= 146.602504 f(x)= 0.086167 + iter: 10 x= -0.003324 g= 85.104527 f(x)= 0.000000 +The output lambda is .... -0.003324 (10 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0509524665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0723181980 RMS(Int)= 0.0505391971 + Iter 5: RMS(Cart)= 0.0000000802 RMS(Int)= 0.0000000677 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001243716 +Previously predicted energy change .... -0.001210947 +Actually observed energy change .... -0.001622468 +Ratio of predicted to observed change .... 1.339834063 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0016224682 0.0000050000 NO + RMS gradient 0.0019144681 0.0001000000 NO + MAX gradient 0.0051599723 0.0003000000 NO + RMS step 0.0509524665 0.0020000000 NO + MAX step 0.1320099006 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0019 Max(Angles) 0.64 + Max(Dihed) 7.56 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) 1.4928 -0.003078 -0.0019 1.4909 + 2. B(C 2,C 1) 1.5613 0.002005 0.0016 1.5629 + 3. B(C 3,C 2) 1.5651 0.005160 -0.0004 1.5648 + 4. B(C 4,C 3) 1.5514 0.003005 -0.0003 1.5512 + 5. B(C 5,C 4) 1.4899 -0.004416 -0.0012 1.4887 + 6. B(C 5,C 0) 1.3439 -0.002437 -0.0010 1.3429 + 7. B(H 6,C 0) 1.1023 -0.001100 -0.0002 1.1021 + 8. B(H 7,C 1) 1.1121 -0.000259 -0.0002 1.1119 + 9. B(H 8,C 1) 1.1140 0.000259 0.0000 1.1140 + 10. B(H 9,C 2) 1.1098 0.000373 0.0005 1.1103 + 11. B(H 10,C 2) 1.1076 0.000009 0.0003 1.1079 + 12. B(H 11,C 3) 1.1103 0.000219 0.0007 1.1109 + 13. B(H 12,C 3) 1.1081 0.000036 0.0004 1.1085 + 14. B(H 13,C 4) 1.1156 0.000192 0.0003 1.1159 + 15. B(H 14,C 4) 1.1118 -0.000318 -0.0000 1.1118 + 16. B(H 15,C 5) 1.1023 -0.001070 -0.0003 1.1020 + 17. A(C 1,C 0,C 5) 124.44 0.000652 -0.02 124.42 + 18. A(C 1,C 0,H 6) 116.27 -0.000777 0.02 116.29 + 19. A(C 5,C 0,H 6) 119.18 0.000135 -0.02 119.17 + 20. A(C 0,C 1,H 8) 109.04 0.002218 0.17 109.22 + 21. A(C 0,C 1,C 2) 116.09 0.000378 -0.04 116.05 + 22. A(C 2,C 1,H 8) 107.02 -0.003434 -0.57 106.46 + 23. A(C 0,C 1,H 7) 111.18 0.003329 0.52 111.70 + 24. A(H 7,C 1,H 8) 104.67 0.001173 0.14 104.81 + 25. A(C 2,C 1,H 7) 108.16 -0.003803 -0.27 107.89 + 26. A(C 3,C 2,H 9) 107.91 -0.001433 -0.26 107.66 + 27. A(C 1,C 2,H 9) 109.30 0.001133 0.18 109.48 + 28. A(C 1,C 2,C 3) 116.39 -0.001156 -0.31 116.08 + 29. A(H 9,C 2,H 10) 107.20 0.002973 0.49 107.69 + 30. A(C 3,C 2,H 10) 107.12 -0.002265 -0.09 107.03 + 31. A(C 1,C 2,H 10) 108.54 0.001068 0.06 108.60 + 32. A(C 2,C 3,C 4) 115.93 -0.001552 -0.37 115.56 + 33. A(H 11,C 3,H 12) 107.42 0.002809 0.64 108.06 + 34. A(C 4,C 3,H 12) 109.13 -0.000975 0.19 109.32 + 35. A(C 2,C 3,H 12) 107.91 0.000646 -0.21 107.70 + 36. A(C 4,C 3,H 11) 108.88 0.001280 0.09 108.97 + 37. A(C 2,C 3,H 11) 107.26 -0.001857 -0.24 107.02 + 38. A(H 13,C 4,H 14) 104.57 0.001039 0.25 104.81 + 39. A(C 3,C 4,H 14) 106.35 -0.004377 -0.58 105.77 + 40. A(C 5,C 4,H 13) 111.33 0.002000 0.64 111.97 + 41. A(C 3,C 4,H 13) 109.20 -0.001759 -0.36 108.84 + 42. A(C 5,C 4,H 14) 110.50 0.002811 0.38 110.89 + 43. A(C 3,C 4,C 5) 114.33 0.000092 -0.32 114.01 + 44. A(C 4,C 5,H 15) 116.61 -0.002026 0.12 116.73 + 45. A(C 0,C 5,H 15) 119.31 0.000021 -0.03 119.28 + 46. A(C 0,C 5,C 4) 124.08 0.002008 -0.08 124.00 + 47. D(H 7,C 1,C 0,C 5) -132.64 0.001567 -0.37 -133.01 + 48. D(H 7,C 1,C 0,H 6) 51.14 0.001387 0.04 51.19 + 49. D(C 2,C 1,C 0,H 6) 175.32 -0.000681 0.09 175.41 + 50. D(H 8,C 1,C 0,C 5) 112.46 -0.003021 -0.97 111.49 + 51. D(C 2,C 1,C 0,C 5) -8.46 -0.000501 -0.33 -8.79 + 52. D(C 3,C 2,C 1,H 7) 116.43 0.002724 -3.29 113.15 + 53. D(C 3,C 2,C 1,C 0) -9.29 0.001149 -3.72 -13.01 + 54. D(H 9,C 2,C 1,H 8) -8.77 -0.001183 -3.86 -12.63 + 55. D(H 9,C 2,C 1,H 7) -121.05 0.000884 -3.70 -124.75 + 56. D(H 9,C 2,C 1,C 0) 113.22 -0.000691 -4.13 109.09 + 57. D(C 3,C 2,C 1,H 8) -131.29 0.000657 -3.45 -134.74 + 58. D(C 4,C 3,C 2,H 10) 151.50 -0.003087 6.84 158.34 + 59. D(C 4,C 3,C 2,H 9) -93.36 -0.001479 7.24 -86.12 + 60. D(H 11,C 3,C 2,C 1) -91.98 -0.001157 7.38 -84.61 + 61. D(C 4,C 3,C 2,C 1) 29.88 -0.001956 7.05 36.93 + 62. D(H 11,C 3,C 2,H 10) 29.64 -0.002289 7.16 36.80 + 63. D(H 11,C 3,C 2,H 9) 144.78 -0.000680 7.56 152.34 + 64. D(H 13,C 4,C 3,H 11) -147.11 -0.000246 -6.50 -153.61 + 65. D(H 13,C 4,C 3,C 2) 91.89 0.002269 -5.99 85.90 + 66. D(C 5,C 4,C 3,H 12) -155.61 0.001978 -5.92 -161.53 + 67. D(C 5,C 4,C 3,H 11) 87.43 -0.001560 -6.82 80.61 + 68. D(H 13,C 4,C 3,H 12) -30.15 0.003292 -5.60 -35.75 + 69. D(C 5,C 4,C 3,C 2) -33.57 0.000955 -6.31 -39.88 + 70. D(C 0,C 5,C 4,H 14) 137.33 -0.002924 1.75 139.08 + 71. D(C 0,C 5,C 4,H 13) -106.93 0.001288 2.62 -104.32 + 72. D(C 0,C 5,C 4,C 3) 17.40 0.000618 2.44 19.84 + 73. D(H 15,C 5,C 0,H 6) 0.19 0.000733 0.03 0.23 + 74. D(H 15,C 5,C 0,C 1) -175.92 0.000580 0.47 -175.46 + 75. D(C 4,C 5,C 0,H 6) -179.56 -0.000098 0.53 -179.03 + 76. D(H 15,C 5,C 4,C 3) -162.36 -0.000196 2.93 -159.43 + 77. D(C 4,C 5,C 0,C 1) 4.33 -0.000251 0.97 5.29 + 78. D(H 15,C 5,C 4,H 13) 73.31 0.000474 3.10 76.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.480 %) +Internal coordinates : 0.000 s ( 0.522 %) +B/P matrices and projection : 0.000 s ( 9.043 %) +Hessian update/contruction : 0.000 s ( 3.530 %) +Making the step : 0.001 s (16.416 %) +Converting the step to Cartesian: 0.000 s ( 1.253 %) +Storing new data : 0.000 s ( 0.501 %) +Checking convergence : 0.000 s ( 0.522 %) +Final printing : 0.003 s (67.732 %) +Total time : 0.005 s + +Time for energy+gradient : 3.811 s +Time for complete geometry iter : 4.433 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.688772 1.348662 -0.446052 + C -1.515100 0.143499 -0.142631 + C -0.721482 -1.136293 0.275372 + C 0.819533 -1.083755 0.018161 + C 1.469390 0.302403 0.258950 + C 0.633603 1.437705 -0.220299 + H -1.231913 2.233167 -0.816609 + H -2.179097 -0.126068 -0.992784 + H -2.208381 0.374854 0.698074 + H -0.879657 -1.336982 1.355846 + H -1.117731 -2.003311 -0.289192 + H 0.988429 -1.386972 -1.037177 + H 1.301755 -1.836871 0.673112 + H 1.731028 0.399441 1.339363 + H 2.447560 0.277429 -0.268938 + H 1.150835 2.393092 -0.405197 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.301590 2.548603 -0.842916 + 1 C 6.0000 0 12.011 -2.863124 0.271174 -0.269533 + 2 C 6.0000 0 12.011 -1.363403 -2.147283 0.520378 + 3 C 6.0000 0 12.011 1.548693 -2.048000 0.034319 + 4 C 6.0000 0 12.011 2.776745 0.571459 0.489344 + 5 C 6.0000 0 12.011 1.197337 2.716868 -0.416305 + 6 H 1.0000 0 1.008 -2.327979 4.220074 -1.543167 + 7 H 1.0000 0 1.008 -4.117897 -0.238234 -1.876090 + 8 H 1.0000 0 1.008 -4.173235 0.708371 1.319169 + 9 H 1.0000 0 1.008 -1.662312 -2.526529 2.562177 + 10 H 1.0000 0 1.008 -2.112205 -3.785709 -0.546493 + 11 H 1.0000 0 1.008 1.867860 -2.620997 -1.959981 + 12 H 1.0000 0 1.008 2.459960 -3.471183 1.271998 + 13 H 1.0000 0 1.008 3.271168 0.754834 2.531030 + 14 H 1.0000 0 1.008 4.625219 0.524265 -0.508219 + 15 H 1.0000 0 1.008 2.174763 4.522288 -0.765711 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492414417133 0.00000000 0.00000000 + C 2 1 0 1.562826090198 115.75294675 0.00000000 + C 3 2 1 1.563216264260 115.40829744 347.04238787 + C 4 3 2 1.549750878759 114.70024045 36.78285912 + C 1 2 3 1.344458252010 124.32831005 351.26535228 + H 1 2 3 1.102118014833 116.33197531 175.43686299 + H 2 1 3 1.111899092349 111.77564852 235.77713414 + H 2 1 3 1.113978678023 109.28755430 120.21082977 + H 3 2 1 1.110278363785 109.63097903 109.03831184 + H 3 2 1 1.107910002245 108.84019046 226.56531553 + H 4 3 2 1.110947682131 107.27750473 275.37552481 + H 4 3 2 1.108460080029 107.98710698 159.14406541 + H 5 4 3 1.115869488003 109.05876881 85.87960828 + H 5 4 3 1.111802967709 105.96594470 198.20554732 + H 6 1 2 1.102034583819 119.39822109 184.53530507 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.820254526696 0.00000000 0.00000000 + C 2 1 0 2.953313305420 115.75294675 0.00000000 + C 3 2 1 2.954050627544 115.40829744 347.04238787 + C 4 3 2 2.928604736658 114.70024045 36.78285912 + C 1 2 3 2.540657894790 124.32831005 351.26535228 + H 1 2 3 2.082701215296 116.33197531 175.43686299 + H 2 1 3 2.101184773095 111.77564852 235.77713414 + H 2 1 3 2.105114620491 109.28755430 120.21082977 + H 3 2 1 2.098122039972 109.63097903 109.03831184 + H 3 2 1 2.093646485275 108.84019046 226.56531553 + H 4 3 2 2.099386868342 107.27750473 275.37552481 + H 4 3 2 2.094685981639 107.98710698 159.14406541 + H 5 4 3 2.108687733525 109.05876881 85.87960828 + H 5 4 3 2.101003123850 105.96594470 198.20554732 + H 6 1 2 2.082543553527 119.39822109 184.53530507 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2182 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5901 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 820 shell pairs + la=1 lb=1: 249 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.512551913199 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.623e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68163 +Total number of batches ... 1074 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4260 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1382226370128592 0.00e+00 1.03e-03 5.84e-03 2.25e-02 0.700 0.1 + 2 -234.1392226046624501 -1.00e-03 9.78e-04 5.36e-03 1.74e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1399943489613520 -7.72e-04 7.67e-04 4.07e-03 1.27e-02 0.700 0.1 + 4 -234.1405421327679619 -5.48e-04 1.90e-03 9.80e-03 9.02e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1418236116133471 -1.28e-03 7.07e-05 2.66e-04 1.50e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1418242059662589 -5.94e-07 5.49e-05 1.99e-04 6.21e-05 0.1 + 7 -234.1418243303157283 -1.24e-07 1.54e-05 7.76e-05 1.86e-05 0.1 + 8 -234.1418243282598723 2.06e-09 1.01e-05 4.33e-05 2.02e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14182434141497 Eh -6371.32295 eV + +Components: +Nuclear Repulsion : 233.51255191319871 Eh 6354.19958 eV +Electronic Energy : -467.65437625461368 Eh -12725.52253 eV +One Electron Energy: -776.67154455572825 Eh -21134.30717 eV +Two Electron Energy: 309.01716830111457 Eh 8408.78464 eV + +Virial components: +Potential Energy : -465.35092593834156 Eh -12662.84246 eV +Kinetic Energy : 231.20910159692659 Eh 6291.51951 eV +Virial Ratio : 2.01268428761771 + +DFT components: +N(Alpha) : 23.000051285436 electrons +N(Beta) : 23.000051285436 electrons +N(Total) : 46.000102570872 electrons +E(X) : -34.354038107891 Eh +E(C) : -1.505924736893 Eh +E(XC) : -35.859962844784 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0559e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3254e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0077e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5008e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0204e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1735e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013028373 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.154852714048 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000183803 0.000321156 -0.000101344 + 2 C : -0.000371339 0.000005437 -0.000022216 + 3 C : -0.000178295 -0.000296287 0.000068442 + 4 C : 0.000203512 -0.000282235 0.000009498 + 5 C : 0.000359854 0.000042272 0.000064422 + 6 C : 0.000169938 0.000337962 -0.000047209 + 7 H : -0.000049619 0.000094894 -0.000036080 + 8 H : -0.000107130 -0.000001743 -0.000034861 + 9 H : -0.000109530 0.000011611 0.000020537 + 10 H : -0.000055586 -0.000089547 0.000055354 + 11 H : -0.000051480 -0.000099232 -0.000003468 + 12 H : 0.000062134 -0.000089420 -0.000028759 + 13 H : 0.000058964 -0.000089346 0.000024402 + 14 H : 0.000103034 0.000021310 0.000051154 + 15 H : 0.000104156 0.000010913 -0.000002871 + 16 H : 0.000045188 0.000102254 -0.000017001 + +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 ... 0.0009688544 +RMS gradient ... 0.0001398421 +MAX gradient ... 0.0003713386 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002682191 -0.002908887 -0.001078699 + 2 C : -0.000559771 0.016959918 -0.003597577 + 3 C : -0.012050989 -0.006238313 -0.000662281 + 4 C : 0.013727874 -0.005184775 0.000184416 + 5 C : -0.003112702 0.018975217 -0.000794484 + 6 C : -0.002685200 -0.005022002 0.001435205 + 7 H : 0.000240371 -0.001230837 0.000452198 + 8 H : 0.000362871 -0.004923675 0.001704189 + 9 H : 0.001641940 -0.003223470 0.002611090 + 10 H : 0.002002888 0.000079165 0.000749896 + 11 H : 0.001795534 0.001626354 -0.003823488 + 12 H : -0.002919310 -0.000961518 -0.000494040 + 13 H : -0.001745220 0.001599595 0.003257553 + 14 H : 0.001495149 -0.003346096 0.000242259 + 15 H : -0.001189750 -0.004830384 -0.001266783 + 16 H : 0.000314123 -0.001370292 0.001080545 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001041694 -0.0000416844 0.0000372469 + +Norm of the Cartesian gradient ... 0.0355732835 +RMS gradient ... 0.0051345612 +MAX gradient ... 0.0189752168 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.356 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 5.0%) +RI-J Coulomb gradient .... 0.097 sec ( 27.1%) +XC gradient .... 0.210 sec ( 58.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.154852714 Eh +Current gradient norm .... 0.035573284 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 .... 0.810015281 +Lowest eigenvalues of augmented Hessian: + -0.006022124 0.003697089 0.016667496 0.025692366 0.029398609 +Length of the computed step .... 0.723947786 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000393 + iter: 5 x= -0.006189 g= 384.311441 f(x)= 0.758874 + iter: 10 x= -0.010562 g= 31.804677 f(x)= 0.000009 +The output lambda is .... -0.010562 (12 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0509524665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0712339144 RMS(Int)= 0.0503990831 + Iter 5: RMS(Cart)= 0.0000001340 RMS(Int)= 0.0000001024 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003347691 +Previously predicted energy change .... -0.001243716 +Actually observed energy change .... -0.001738256 +Ratio of predicted to observed change .... 1.397630775 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017382556 0.0000050000 NO + RMS gradient 0.0021889273 0.0001000000 NO + MAX gradient 0.0059642052 0.0003000000 NO + RMS step 0.0509524665 0.0020000000 NO + MAX step 0.1278043220 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0248 Max(Angles) 2.87 + Max(Dihed) 7.32 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) 1.4924 -0.003491 0.0115 1.5039 + 2. B(C 2,C 1) 1.5628 0.002410 -0.0091 1.5537 + 3. B(C 3,C 2) 1.5632 0.005964 -0.0248 1.5384 + 4. B(C 4,C 3) 1.5498 0.003130 -0.0168 1.5330 + 5. B(C 5,C 4) 1.4890 -0.005288 0.0118 1.5008 + 6. B(C 5,C 0) 1.3445 -0.002449 0.0055 1.3500 + 7. B(H 6,C 0) 1.1021 -0.001258 0.0017 1.1038 + 8. B(H 7,C 1) 1.1119 -0.000327 0.0009 1.1128 + 9. B(H 8,C 1) 1.1140 0.000280 -0.0001 1.1139 + 10. B(H 9,C 2) 1.1103 0.000432 0.0011 1.1114 + 11. B(H 10,C 2) 1.1079 0.000032 0.0026 1.1105 + 12. B(H 11,C 3) 1.1109 0.000287 0.0018 1.1127 + 13. B(H 12,C 3) 1.1085 0.000079 0.0025 1.1110 + 14. B(H 13,C 4) 1.1159 0.000293 0.0005 1.1163 + 15. B(H 14,C 4) 1.1118 -0.000336 0.0014 1.1132 + 16. B(H 15,C 5) 1.1020 -0.001222 0.0013 1.1033 + 17. A(C 1,C 0,C 5) 124.33 0.000725 -0.42 123.91 + 18. A(C 1,C 0,H 6) 116.33 -0.000848 0.35 116.68 + 19. A(C 5,C 0,H 6) 119.21 0.000130 0.05 119.26 + 20. A(C 0,C 1,H 8) 109.29 0.002561 -1.27 108.02 + 21. A(C 0,C 1,C 2) 115.75 0.000331 -1.18 114.58 + 22. A(C 2,C 1,H 8) 106.51 -0.004061 1.73 108.25 + 23. A(C 0,C 1,H 7) 111.78 0.003984 -1.30 110.47 + 24. A(H 7,C 1,H 8) 104.82 0.001295 -0.74 104.07 + 25. A(C 2,C 1,H 7) 108.01 -0.004369 2.52 110.53 + 26. A(C 3,C 2,H 9) 107.86 -0.001437 1.63 109.48 + 27. A(C 1,C 2,H 9) 109.63 0.001291 0.33 109.96 + 28. A(C 1,C 2,C 3) 115.41 -0.001418 -1.86 113.55 + 29. A(H 9,C 2,H 10) 107.67 0.003460 -2.17 105.50 + 30. A(C 3,C 2,H 10) 107.16 -0.003055 1.23 108.39 + 31. A(C 1,C 2,H 10) 108.84 0.001437 0.49 109.33 + 32. A(C 2,C 3,C 4) 114.70 -0.001639 -2.41 112.29 + 33. A(H 11,C 3,H 12) 108.04 0.003070 -1.89 106.15 + 34. A(C 4,C 3,H 12) 109.48 -0.000982 0.74 110.22 + 35. A(C 2,C 3,H 12) 107.99 0.000480 0.93 108.91 + 36. A(C 4,C 3,H 11) 109.15 0.001392 0.17 109.31 + 37. A(C 2,C 3,H 11) 107.28 -0.002034 2.11 109.38 + 38. A(H 13,C 4,H 14) 104.80 0.000845 -0.76 104.04 + 39. A(C 3,C 4,H 14) 105.97 -0.005396 2.87 108.83 + 40. A(C 5,C 4,H 13) 112.14 0.002398 -0.70 111.45 + 41. A(C 3,C 4,H 13) 109.06 -0.001807 1.35 110.41 + 42. A(C 5,C 4,H 14) 110.99 0.003602 -0.65 110.34 + 43. A(C 3,C 4,C 5) 113.37 -0.000022 -2.32 111.04 + 44. A(C 4,C 5,H 15) 116.84 -0.002333 1.14 117.98 + 45. A(C 0,C 5,H 15) 119.40 0.000064 0.25 119.65 + 46. A(C 0,C 5,C 4) 123.75 0.002279 -1.42 122.34 + 47. D(H 7,C 1,C 0,C 5) -132.96 0.001683 0.95 -132.01 + 48. D(H 7,C 1,C 0,H 6) 51.21 0.001570 0.30 51.51 + 49. D(C 2,C 1,C 0,H 6) 175.44 -0.000762 1.68 177.11 + 50. D(H 8,C 1,C 0,C 5) 111.48 -0.003770 2.78 114.26 + 51. D(C 2,C 1,C 0,C 5) -8.73 -0.000649 2.33 -6.41 + 52. D(C 3,C 2,C 1,H 7) 113.20 0.003085 -6.15 107.05 + 53. D(C 3,C 2,C 1,C 0) -12.96 0.001133 -5.61 -18.56 + 54. D(H 9,C 2,C 1,H 8) -12.67 -0.001227 -3.49 -16.15 + 55. D(H 9,C 2,C 1,H 7) -124.81 0.001183 -5.02 -129.83 + 56. D(H 9,C 2,C 1,C 0) 109.04 -0.000769 -4.48 104.56 + 57. D(C 3,C 2,C 1,H 8) -134.66 0.000676 -4.62 -139.28 + 58. D(C 4,C 3,C 2,H 10) 158.17 -0.003171 7.32 165.49 + 59. D(C 4,C 3,C 2,H 9) -86.16 -0.001409 6.22 -79.94 + 60. D(H 11,C 3,C 2,C 1) -84.62 -0.001055 6.31 -78.32 + 61. D(C 4,C 3,C 2,C 1) 36.78 -0.001818 6.80 43.58 + 62. D(H 11,C 3,C 2,H 10) 36.76 -0.002408 6.83 43.59 + 63. D(H 11,C 3,C 2,H 9) 152.43 -0.000645 5.73 158.16 + 64. D(H 13,C 4,C 3,H 11) -153.74 -0.000418 -4.68 -158.42 + 65. D(H 13,C 4,C 3,C 2) 85.88 0.002281 -6.03 79.85 + 66. D(C 5,C 4,C 3,H 12) -161.38 0.001815 -4.63 -166.00 + 67. D(C 5,C 4,C 3,H 11) 80.55 -0.002144 -3.10 77.45 + 68. D(H 13,C 4,C 3,H 12) -35.67 0.003541 -6.20 -41.87 + 69. D(C 5,C 4,C 3,C 2) -39.83 0.000555 -4.45 -44.28 + 70. D(C 0,C 5,C 4,H 14) 138.92 -0.003381 2.30 141.22 + 71. D(C 0,C 5,C 4,H 13) -104.25 0.001543 1.35 -102.90 + 72. D(C 0,C 5,C 4,C 3) 19.80 0.001011 0.67 20.47 + 73. D(H 15,C 5,C 0,H 6) 0.25 0.000877 0.10 0.35 + 74. D(H 15,C 5,C 0,C 1) -175.46 0.000799 -0.58 -176.05 + 75. D(C 4,C 5,C 0,H 6) -179.00 -0.000096 0.97 -178.03 + 76. D(H 15,C 5,C 4,C 3) -159.47 0.000046 1.52 -157.95 + 77. D(C 4,C 5,C 0,C 1) 5.28 -0.000174 0.29 5.57 + 78. D(H 15,C 5,C 4,H 13) 76.48 0.000578 2.20 78.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.941 %) +Internal coordinates : 0.000 s ( 1.390 %) +B/P matrices and projection : 0.001 s (21.610 %) +Hessian update/contruction : 0.000 s ( 3.900 %) +Making the step : 0.001 s (16.274 %) +Converting the step to Cartesian: 0.000 s ( 1.098 %) +Storing new data : 0.000 s ( 0.493 %) +Checking convergence : 0.000 s ( 0.560 %) +Final printing : 0.002 s (53.688 %) +Total time : 0.004 s + +Time for energy+gradient : 3.776 s +Time for complete geometry iter : 4.396 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.685498 1.340851 -0.446981 + C -1.508655 0.120594 -0.154674 + C -0.701466 -1.122448 0.310893 + C 0.803343 -1.076205 -0.018710 + C 1.464488 0.279805 0.270959 + C 0.636643 1.436240 -0.208005 + H -1.228116 2.223276 -0.828228 + H -2.142912 -0.136812 -1.032085 + H -2.238338 0.381124 0.645599 + H -0.829436 -1.267627 1.405297 + H -1.132360 -2.029514 -0.163135 + H 0.945358 -1.330186 -1.092724 + H 1.313023 -1.876887 0.558685 + H 1.685967 0.369023 1.361466 + H 2.465820 0.294816 -0.215161 + H 1.152138 2.393950 -0.393196 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.295404 2.533841 -0.844672 + 1 C 6.0000 0 12.011 -2.850945 0.227889 -0.292292 + 2 C 6.0000 0 12.011 -1.325578 -2.121120 0.587503 + 3 C 6.0000 0 12.011 1.518098 -2.033733 -0.035357 + 4 C 6.0000 0 12.011 2.767482 0.528755 0.512039 + 5 C 6.0000 0 12.011 1.203082 2.714101 -0.393072 + 6 H 1.0000 0 1.008 -2.320803 4.201383 -1.565125 + 7 H 1.0000 0 1.008 -4.049517 -0.258537 -1.950358 + 8 H 1.0000 0 1.008 -4.229847 0.720220 1.220006 + 9 H 1.0000 0 1.008 -1.567407 -2.395467 2.655627 + 10 H 1.0000 0 1.008 -2.139850 -3.835225 -0.308280 + 11 H 1.0000 0 1.008 1.786468 -2.513688 -2.064949 + 12 H 1.0000 0 1.008 2.481254 -3.546803 1.055761 + 13 H 1.0000 0 1.008 3.186017 0.697352 2.572798 + 14 H 1.0000 0 1.008 4.659725 0.557122 -0.406596 + 15 H 1.0000 0 1.008 2.177226 4.523910 -0.743033 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.500686079064 0.00000000 0.00000000 + C 2 1 0 1.553531967724 115.08677994 0.00000000 + C 3 2 1 1.541176931828 114.78552002 341.41865679 + C 4 3 2 1.536159475581 113.97829349 44.01745922 + C 1 2 3 1.346947350888 124.15582082 353.45508908 + H 1 2 3 1.103837705338 116.59410089 177.02595905 + H 2 1 3 1.112829355035 110.31228805 234.39157894 + H 2 1 3 1.113889827016 108.00371896 120.97198314 + H 3 2 1 1.111383623100 109.86458723 104.76730277 + H 3 2 1 1.110468317193 108.90737714 219.98430659 + H 4 3 2 1.112735239229 108.91647407 281.83997187 + H 4 3 2 1.110968060759 108.37109392 166.74550924 + H 5 4 3 1.116341244905 109.88533194 79.87613480 + H 5 4 3 1.113195641528 108.46328296 193.31264537 + H 6 1 2 1.103285343516 119.36194695 183.90688586 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.835885702418 0.00000000 0.00000000 + C 2 1 0 2.935749959291 115.08677994 0.00000000 + C 3 2 1 2.912402325072 114.78552002 341.41865679 + C 4 3 2 2.902920706877 113.97829349 44.01745922 + C 1 2 3 2.545361609989 124.15582082 353.45508908 + H 1 2 3 2.085950959385 116.59410089 177.02595905 + H 2 1 3 2.102942714804 110.31228805 234.39157894 + H 2 1 3 2.104946716421 108.00371896 120.97198314 + H 3 2 1 2.100210677385 109.86458723 104.76730277 + H 3 2 1 2.098480999892 108.90737714 219.98430659 + H 4 3 2 2.102764861706 108.91647407 281.83997187 + H 4 3 2 2.099425378368 108.37109392 166.74550924 + H 5 4 3 2.109579224872 109.88533194 79.87613480 + H 5 4 3 2.103634895963 108.46328296 193.31264537 + H 6 1 2 2.084907146814 119.36194695 183.90688586 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5905 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 819 shell pairs + la=1 lb=1: 249 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.147069010757 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.488e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68124 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4258 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1415657438379299 0.00e+00 1.14e-03 6.35e-03 2.04e-02 0.700 0.1 + 2 -234.1426114861313295 -1.05e-03 1.07e-03 5.89e-03 1.58e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1434108542907211 -7.99e-04 8.33e-04 4.54e-03 1.15e-02 0.700 0.1 + 4 -234.1439752114463317 -5.64e-04 2.05e-03 1.09e-02 8.20e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1453002151000078 -1.33e-03 9.05e-05 3.78e-04 2.85e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1453009021281559 -6.87e-07 8.20e-05 5.00e-04 6.56e-05 0.1 + 7 -234.1453006742110574 2.28e-07 4.31e-05 2.78e-04 9.94e-05 0.1 + 8 -234.1453012185966713 -5.44e-07 6.27e-06 3.91e-05 6.69e-06 0.1 + 9 -234.1453012162286882 2.37e-09 3.20e-06 3.25e-05 1.72e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14530121776392 Eh -6371.41756 eV + +Components: +Nuclear Repulsion : 234.14706901075732 Eh 6371.46567 eV +Electronic Energy : -468.29237022852124 Eh -12742.88323 eV +One Electron Energy: -777.93276776784160 Eh -21168.62680 eV +Two Electron Energy: 309.64039753932036 Eh 8425.74357 eV + +Virial components: +Potential Energy : -465.35475322170794 Eh -12662.94661 eV +Kinetic Energy : 231.20945200394402 Eh 6291.52904 eV +Virial Ratio : 2.01269779063258 + +DFT components: +N(Alpha) : 23.000021412057 electrons +N(Beta) : 23.000021412057 electrons +N(Total) : 46.000042824113 electrons +E(X) : -34.354776957411 Eh +E(C) : -1.506433346875 Eh +E(XC) : -35.861210304286 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.3680e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2485e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1953e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8486e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7241e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0509e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013081882 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.158383099474 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000183216 0.000316999 -0.000102562 + 2 C : -0.000368662 0.000002102 -0.000026148 + 3 C : -0.000172136 -0.000291068 0.000077535 + 4 C : 0.000198713 -0.000278688 0.000000942 + 5 C : 0.000355604 0.000038004 0.000068234 + 6 C : 0.000170837 0.000335374 -0.000044435 + 7 H : -0.000050150 0.000095996 -0.000036829 + 8 H : -0.000107978 -0.000001908 -0.000036717 + 9 H : -0.000110002 0.000011585 0.000018702 + 10 H : -0.000053892 -0.000087401 0.000057734 + 11 H : -0.000051545 -0.000099177 0.000000920 + 12 H : 0.000060606 -0.000086443 -0.000030525 + 13 H : 0.000059039 -0.000090812 0.000019925 + 14 H : 0.000101820 0.000019857 0.000051167 + 15 H : 0.000105324 0.000011491 -0.000001423 + 16 H : 0.000045637 0.000104088 -0.000016519 + +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 ... 0.0009601763 +RMS gradient ... 0.0001385895 +MAX gradient ... 0.0003686618 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000974482 -0.001674834 -0.001636060 + 2 C : -0.000524766 0.005593122 -0.001438809 + 3 C : -0.000880976 -0.000629539 0.000162562 + 4 C : 0.003396890 0.002074212 0.000575437 + 5 C : -0.003406095 0.005242672 -0.000659603 + 6 C : -0.001510546 -0.000887978 0.001273281 + 7 H : 0.000179537 -0.000124855 -0.000185117 + 8 H : -0.000762478 -0.001475906 0.001210635 + 9 H : 0.001282418 -0.000651423 0.001466513 + 10 H : -0.000322494 -0.001927267 0.000053963 + 11 H : 0.000454134 0.000139717 -0.002238688 + 12 H : -0.000233432 -0.001969007 -0.000158907 + 13 H : -0.000808031 -0.000114126 0.001880527 + 14 H : 0.001582821 -0.001606004 -0.000022922 + 15 H : 0.000501245 -0.001849783 -0.000573149 + 16 H : 0.000077291 -0.000138999 0.000290338 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000912792 -0.0001297715 0.0000516810 + +Norm of the Cartesian gradient ... 0.0116869910 +RMS gradient ... 0.0016868718 +MAX gradient ... 0.0055931222 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.333 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 3.3%) +RI-J Coulomb gradient .... 0.079 sec ( 23.8%) +XC gradient .... 0.211 sec ( 63.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.158383099 Eh +Current gradient norm .... 0.011686991 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 .... 0.767043683 +Lowest eigenvalues of augmented Hessian: + -0.003666520 0.003662050 0.015585650 0.025343524 0.029332619 +Length of the computed step .... 0.836451552 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000243 + iter: 5 x= -0.005513 g= 266.831650 f(x)= 0.433702 + iter: 10 x= -0.007666 g= 45.536759 f(x)= 0.000000 +The output lambda is .... -0.007666 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0509524665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0719481576 RMS(Int)= 0.0506813777 + Iter 5: RMS(Cart)= 0.0000000846 RMS(Int)= 0.0000000658 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001860856 +Previously predicted energy change .... -0.003347691 +Actually observed energy change .... -0.003530385 +Ratio of predicted to observed change .... 1.054573171 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0035303854 0.0000050000 NO + RMS gradient 0.0008471919 0.0001000000 NO + MAX gradient 0.0020412175 0.0003000000 NO + RMS step 0.0509524665 0.0020000000 NO + MAX step 0.1296127460 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0092 Max(Angles) 1.20 + Max(Dihed) 7.43 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) 1.5007 -0.001052 0.0040 1.5047 + 2. B(C 2,C 1) 1.5535 0.001344 -0.0047 1.5488 + 3. B(C 3,C 2) 1.5412 0.000326 -0.0092 1.5320 + 4. B(C 4,C 3) 1.5362 -0.000434 -0.0052 1.5310 + 5. B(C 5,C 4) 1.5007 -0.000939 0.0041 1.5048 + 6. B(C 5,C 0) 1.3469 -0.000827 0.0017 1.3487 + 7. B(H 6,C 0) 1.1038 -0.000124 0.0002 1.1040 + 8. B(H 7,C 1) 1.1128 -0.000181 0.0006 1.1134 + 9. B(H 8,C 1) 1.1139 0.000063 0.0000 1.1139 + 10. B(H 9,C 2) 1.1114 0.000345 0.0003 1.1116 + 11. B(H 10,C 2) 1.1105 0.000663 -0.0002 1.1102 + 12. B(H 11,C 3) 1.1127 0.000573 -0.0000 1.1127 + 13. B(H 12,C 3) 1.1110 0.000689 -0.0003 1.1107 + 14. B(H 13,C 4) 1.1163 0.000161 0.0001 1.1165 + 15. B(H 14,C 4) 1.1132 0.000678 -0.0011 1.1121 + 16. B(H 15,C 5) 1.1033 -0.000133 -0.0000 1.1033 + 17. A(C 1,C 0,C 5) 124.16 0.000033 -0.11 124.05 + 18. A(C 1,C 0,H 6) 116.59 0.000077 0.08 116.68 + 19. A(C 5,C 0,H 6) 119.16 -0.000117 0.03 119.19 + 20. A(C 0,C 1,H 8) 108.00 0.000832 -0.44 107.56 + 21. A(C 0,C 1,C 2) 115.09 -0.000000 -0.48 114.61 + 22. A(C 2,C 1,H 8) 108.19 -0.001411 0.68 108.87 + 23. A(C 0,C 1,H 7) 110.31 0.001317 -0.50 109.82 + 24. A(H 7,C 1,H 8) 104.31 0.000543 -0.23 104.08 + 25. A(C 2,C 1,H 7) 110.32 -0.001237 0.96 111.29 + 26. A(C 3,C 2,H 9) 109.08 -0.000510 0.48 109.56 + 27. A(C 1,C 2,H 9) 109.86 0.000866 0.03 109.89 + 28. A(C 1,C 2,C 3) 114.79 -0.000346 -0.89 113.90 + 29. A(H 9,C 2,H 10) 105.60 0.001172 -0.69 104.91 + 30. A(C 3,C 2,H 10) 108.19 -0.001646 0.81 109.00 + 31. A(C 1,C 2,H 10) 108.91 0.000564 0.26 109.16 + 32. A(C 2,C 3,C 4) 113.98 -0.000041 -1.13 112.84 + 33. A(H 11,C 3,H 12) 106.18 0.000878 -0.54 105.64 + 34. A(C 4,C 3,H 12) 109.92 -0.000193 0.47 110.39 + 35. A(C 2,C 3,H 12) 108.37 -0.000504 0.56 108.93 + 36. A(C 4,C 3,H 11) 109.18 0.000465 0.00 109.18 + 37. A(C 2,C 3,H 11) 108.92 -0.000544 0.67 109.59 + 38. A(H 13,C 4,H 14) 104.30 -0.000164 0.04 104.34 + 39. A(C 3,C 4,H 14) 108.46 -0.002041 1.20 109.67 + 40. A(C 5,C 4,H 13) 111.08 0.001130 -0.33 110.74 + 41. A(C 3,C 4,H 13) 109.89 -0.000772 0.35 110.23 + 42. A(C 5,C 4,H 14) 110.27 0.001669 -0.20 110.07 + 43. A(C 3,C 4,C 5) 112.50 0.000087 -0.99 111.51 + 44. A(C 4,C 5,H 15) 117.69 -0.000448 0.47 118.17 + 45. A(C 0,C 5,H 15) 119.36 -0.000006 0.05 119.41 + 46. A(C 0,C 5,C 4) 122.92 0.000460 -0.53 122.39 + 47. D(H 7,C 1,C 0,C 5) -132.15 0.000018 1.74 -130.41 + 48. D(H 7,C 1,C 0,H 6) 51.42 0.000153 1.18 52.60 + 49. D(C 2,C 1,C 0,H 6) 177.03 -0.000420 1.70 178.73 + 50. D(H 8,C 1,C 0,C 5) 114.43 -0.001754 2.49 116.92 + 51. D(C 2,C 1,C 0,C 5) -6.54 -0.000555 2.27 -4.28 + 52. D(C 3,C 2,C 1,H 7) 107.02 0.001589 -5.67 101.35 + 53. D(C 3,C 2,C 1,C 0) -18.58 0.000842 -5.44 -24.03 + 54. D(H 9,C 2,C 1,H 8) -16.10 0.000572 -5.15 -21.25 + 55. D(H 9,C 2,C 1,H 7) -129.63 0.001343 -5.72 -135.35 + 56. D(H 9,C 2,C 1,C 0) 104.77 0.000596 -5.50 99.27 + 57. D(C 3,C 2,C 1,H 8) -139.45 0.000818 -5.10 -144.55 + 58. D(C 4,C 3,C 2,H 10) 165.85 -0.001463 7.10 172.95 + 59. D(C 4,C 3,C 2,H 9) -79.75 -0.001218 6.97 -72.78 + 60. D(H 11,C 3,C 2,C 1) -78.16 -0.000897 7.01 -71.15 + 61. D(C 4,C 3,C 2,C 1) 44.02 -0.000728 6.69 50.71 + 62. D(H 11,C 3,C 2,H 10) 43.67 -0.001632 7.43 51.09 + 63. D(H 11,C 3,C 2,H 9) 158.07 -0.001386 7.29 165.37 + 64. D(H 13,C 4,C 3,H 11) -158.09 0.000605 -5.20 -163.29 + 65. D(H 13,C 4,C 3,C 2) 79.88 0.000991 -5.24 74.64 + 66. D(C 5,C 4,C 3,H 12) -166.31 0.000864 -4.65 -170.97 + 67. D(C 5,C 4,C 3,H 11) 77.59 -0.000350 -4.30 73.30 + 68. D(H 13,C 4,C 3,H 12) -42.00 0.001820 -5.56 -47.56 + 69. D(C 5,C 4,C 3,C 2) -44.44 0.000036 -4.33 -48.77 + 70. D(C 0,C 5,C 4,H 14) 141.72 -0.001097 1.62 143.34 + 71. D(C 0,C 5,C 4,H 13) -103.15 0.000367 1.45 -101.70 + 72. D(C 0,C 5,C 4,C 3) 20.50 0.000273 0.90 21.40 + 73. D(H 15,C 5,C 0,H 6) 0.25 0.000210 0.22 0.47 + 74. D(H 15,C 5,C 0,C 1) -176.09 0.000342 -0.37 -176.46 + 75. D(C 4,C 5,C 0,H 6) -178.11 -0.000029 0.62 -177.49 + 76. D(H 15,C 5,C 4,C 3) -157.88 0.000031 1.29 -156.59 + 77. D(C 4,C 5,C 0,C 1) 5.55 0.000102 0.03 5.58 + 78. D(H 15,C 5,C 4,H 13) 78.46 0.000125 1.85 80.31 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.444 %) +Internal coordinates : 0.000 s ( 0.570 %) +B/P matrices and projection : 0.001 s (13.054 %) +Hessian update/contruction : 0.000 s ( 4.478 %) +Making the step : 0.001 s (22.222 %) +Converting the step to Cartesian: 0.000 s ( 1.394 %) +Storing new data : 0.000 s ( 0.591 %) +Checking convergence : 0.000 s ( 0.824 %) +Final printing : 0.003 s (56.401 %) +Total time : 0.005 s + +Time for energy+gradient : 3.877 s +Time for complete geometry iter : 4.518 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.681116 1.332959 -0.447795 + C -1.501990 0.102983 -0.170111 + C -0.687572 -1.109091 0.344545 + C 0.790821 -1.070674 -0.053518 + C 1.460316 0.264145 0.284859 + C 0.640378 1.431821 -0.195061 + H -1.222272 2.212780 -0.837609 + H -2.099741 -0.163773 -1.070758 + H -2.267653 0.373182 0.592484 + H -0.773677 -1.182468 1.450408 + H -1.142419 -2.045799 -0.040560 + H 0.888153 -1.262969 -1.145166 + H 1.321751 -1.908389 0.446500 + H 1.643749 0.335741 1.383846 + H 2.475654 0.298807 -0.167525 + H 1.155619 2.390744 -0.374540 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.287123 2.518928 -0.846210 + 1 C 6.0000 0 12.011 -2.838351 0.194611 -0.321463 + 2 C 6.0000 0 12.011 -1.299322 -2.095878 0.651095 + 3 C 6.0000 0 12.011 1.494434 -2.023281 -0.101134 + 4 C 6.0000 0 12.011 2.759597 0.499161 0.538305 + 5 C 6.0000 0 12.011 1.210140 2.705750 -0.368613 + 6 H 1.0000 0 1.008 -2.309759 4.181548 -1.582851 + 7 H 1.0000 0 1.008 -3.967935 -0.309486 -2.023439 + 8 H 1.0000 0 1.008 -4.285243 0.705211 1.119632 + 9 H 1.0000 0 1.008 -1.462038 -2.234541 2.740873 + 10 H 1.0000 0 1.008 -2.158859 -3.866000 -0.076647 + 11 H 1.0000 0 1.008 1.678365 -2.386665 -2.164050 + 12 H 1.0000 0 1.008 2.497747 -3.606332 0.843763 + 13 H 1.0000 0 1.008 3.106236 0.634459 2.615090 + 14 H 1.0000 0 1.008 4.678308 0.564664 -0.316576 + 15 H 1.0000 0 1.008 2.183803 4.517852 -0.707777 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504587383135 0.00000000 0.00000000 + C 2 1 0 1.548312684576 114.47677383 0.00000000 + C 3 2 1 1.531526328428 113.68602122 336.02829751 + C 4 3 2 1.531164254573 112.73719478 50.75975848 + C 1 2 3 1.349072398524 124.03916778 355.71720236 + H 1 2 3 1.104032944320 116.69277139 178.70557685 + H 2 1 3 1.113386674871 109.84496410 233.90185662 + H 2 1 3 1.113910561919 107.64200494 121.21197081 + H 3 2 1 1.111634261924 109.97451941 99.30368944 + H 3 2 1 1.110231631753 109.24977583 213.96754449 + H 4 3 2 1.112720277296 109.57818473 288.89582879 + H 4 3 2 1.110707384451 108.99593587 173.74849319 + H 5 4 3 1.116488500835 110.19823848 74.65317162 + H 5 4 3 1.112098768247 109.66243863 189.01688089 + H 6 1 2 1.103276244469 119.38529179 183.52280330 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843258098678 0.00000000 0.00000000 + C 2 1 0 2.925886943524 114.47677383 0.00000000 + C 3 2 1 2.894165327619 113.68602122 336.02829751 + C 4 3 2 2.893481107193 112.73719478 50.75975848 + C 1 2 3 2.549377368043 124.03916778 355.71720236 + H 1 2 3 2.086319907591 116.69277139 178.70557685 + H 2 1 3 2.103995896664 109.84496410 233.90185662 + H 2 1 3 2.104985899709 107.64200494 121.21197081 + H 3 2 1 2.100684316119 109.97451941 99.30368944 + H 3 2 1 2.098033729229 109.24977583 213.96754449 + H 4 3 2 2.102736587751 109.57818473 288.89582879 + H 4 3 2 2.098932771536 108.99593587 173.74849319 + H 5 4 3 2.109857498251 110.19823848 74.65317162 + H 5 4 3 2.101562105859 109.66243863 189.01688089 + H 6 1 2 2.084889952108 119.38529179 183.52280330 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2182 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5922 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 820 shell pairs + la=1 lb=1: 249 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.739868010116 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.292e-04 +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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68129 +Total number of batches ... 1071 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4258 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1435453618173312 0.00e+00 9.85e-04 6.35e-03 2.14e-02 0.700 0.1 + 2 -234.1445088690933005 -9.64e-04 9.34e-04 5.86e-03 1.66e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1452490131695470 -7.40e-04 7.35e-04 4.49e-03 1.20e-02 0.700 0.1 + 4 -234.1457733034332307 -5.24e-04 1.82e-03 1.08e-02 8.56e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1470008164427838 -1.23e-03 7.01e-05 3.03e-04 1.46e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1470013010991522 -4.85e-07 5.74e-05 2.32e-04 5.49e-05 0.1 + 7 -234.1470013240823107 -2.30e-08 2.34e-05 1.41e-04 4.61e-05 0.1 + 8 -234.1470014372589219 -1.13e-07 1.18e-05 5.21e-05 9.88e-06 0.1 + 9 -234.1470014407906035 -3.53e-09 2.55e-06 1.39e-05 4.64e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14700144028578 Eh -6371.46383 eV + +Components: +Nuclear Repulsion : 234.73986801011634 Eh 6387.59655 eV +Electronic Energy : -468.88686945040212 Eh -12759.06038 eV +One Electron Energy: -779.10992990506725 Eh -21200.65901 eV +Two Electron Energy: 310.22306045466513 Eh 8441.59864 eV + +Virial components: +Potential Energy : -465.36357255893097 Eh -12663.18659 eV +Kinetic Energy : 231.21657111864522 Eh 6291.72277 eV +Virial Ratio : 2.01267396323483 + +DFT components: +N(Alpha) : 22.999991792029 electrons +N(Beta) : 22.999991792029 electrons +N(Total) : 45.999983584058 electrons +E(X) : -34.356754055026 Eh +E(C) : -1.506871260196 Eh +E(XC) : -35.863625315222 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5317e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3923e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5461e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4604e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.6367e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.4609e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013140931 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.160142371240 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000181620 0.000312511 -0.000103790 + 2 C : -0.000365420 -0.000001696 -0.000030863 + 3 C : -0.000166814 -0.000284775 0.000086185 + 4 C : 0.000193773 -0.000274336 -0.000007554 + 5 C : 0.000350972 0.000034067 0.000072367 + 6 C : 0.000171701 0.000332162 -0.000041826 + 7 H : -0.000050814 0.000097364 -0.000037509 + 8 H : -0.000108478 -0.000002763 -0.000038266 + 9 H : -0.000110726 0.000011105 0.000016775 + 10 H : -0.000051595 -0.000084434 0.000058872 + 11 H : -0.000052114 -0.000099547 0.000005369 + 12 H : 0.000058093 -0.000082521 -0.000030843 + 13 H : 0.000059771 -0.000092765 0.000015609 + 14 H : 0.000100355 0.000018161 0.000051155 + 15 H : 0.000106597 0.000011733 -0.000000023 + 16 H : 0.000046319 0.000105733 -0.000015659 + +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 ... 0.0009503666 +RMS gradient ... 0.0001371736 +MAX gradient ... 0.0003654200 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000500612 -0.001087824 -0.001871290 + 2 C : -0.000059015 0.000832088 -0.001234009 + 3 C : 0.003177981 0.001038211 0.000676468 + 4 C : -0.000509090 0.004146192 0.000075586 + 5 C : -0.002831087 0.000435748 -0.000172897 + 6 C : 0.000416230 0.000492114 0.001073024 + 7 H : 0.000210074 -0.000022383 -0.000367010 + 8 H : -0.001375903 -0.000010713 0.001120578 + 9 H : 0.001103645 0.000294697 0.000967160 + 10 H : -0.001359727 -0.002448866 -0.000200802 + 11 H : 0.000360023 0.000063072 -0.000823734 + 12 H : 0.000613741 -0.001922935 0.000195372 + 13 H : -0.000692022 -0.000392887 0.000377582 + 14 H : 0.001271104 -0.000653806 0.000012265 + 15 H : 0.000269799 -0.000778455 0.000159273 + 16 H : -0.000095140 0.000015747 0.000012434 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000638497 -0.0001641013 0.0000132911 + +Norm of the Cartesian gradient ... 0.0082437163 +RMS gradient ... 0.0011898780 +MAX gradient ... 0.0041461925 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.355 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 5.2%) +RI-J Coulomb gradient .... 0.087 sec ( 24.4%) +XC gradient .... 0.209 sec ( 58.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.160142371 Eh +Current gradient norm .... 0.008243716 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 .... 0.863077737 +Lowest eigenvalues of augmented Hessian: + -0.001911806 0.003316387 0.009117111 0.024601023 0.029180871 +Length of the computed step .... 0.585197696 +The final length of the internal step .... 0.585197696 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0662605912 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0921112825 RMS(Int)= 0.9927223628 + Iter 5: RMS(Cart)= 0.0000003612 RMS(Int)= 0.0000002983 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001283258 +Previously predicted energy change .... -0.001860856 +Actually observed energy change .... -0.001759272 +Ratio of predicted to observed change .... 0.945410161 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017592718 0.0000050000 NO + RMS gradient 0.0006010808 0.0001000000 NO + MAX gradient 0.0018050521 0.0003000000 NO + RMS step 0.0662605912 0.0020000000 NO + MAX step 0.1756239442 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0049 Max(Angles) 1.69 + Max(Dihed) 10.06 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) 1.5046 -0.000299 0.0034 1.5080 + 2. B(C 2,C 1) 1.5483 0.000698 -0.0044 1.5439 + 3. B(C 3,C 2) 1.5315 -0.001805 -0.0049 1.5266 + 4. B(C 4,C 3) 1.5312 -0.001500 -0.0020 1.5292 + 5. B(C 5,C 4) 1.5054 -0.000043 0.0035 1.5089 + 6. B(C 5,C 0) 1.3491 0.000500 0.0016 1.3507 + 7. B(H 6,C 0) 1.1040 0.000009 0.0002 1.1042 + 8. B(H 7,C 1) 1.1134 -0.000168 0.0007 1.1141 + 9. B(H 8,C 1) 1.1139 -0.000023 0.0001 1.1140 + 10. B(H 9,C 2) 1.1116 0.000070 0.0004 1.1120 + 11. B(H 10,C 2) 1.1102 0.000084 0.0003 1.1105 + 12. B(H 11,C 3) 1.1127 0.000195 0.0001 1.1128 + 13. B(H 12,C 3) 1.1107 0.000135 0.0001 1.1108 + 14. B(H 13,C 4) 1.1165 0.000176 -0.0003 1.1162 + 15. B(H 14,C 4) 1.1121 0.000159 -0.0006 1.1115 + 16. B(H 15,C 5) 1.1033 -0.000033 0.0001 1.1034 + 17. A(C 1,C 0,C 5) 124.04 -0.000237 -0.08 123.96 + 18. A(C 1,C 0,H 6) 116.69 0.000302 0.04 116.73 + 19. A(C 5,C 0,H 6) 119.20 -0.000075 0.07 119.27 + 20. A(C 0,C 1,H 8) 107.64 0.000092 0.01 107.66 + 21. A(C 0,C 1,C 2) 114.48 -0.000063 -0.66 113.82 + 22. A(C 2,C 1,H 8) 108.90 -0.000468 0.59 109.49 + 23. A(C 0,C 1,H 7) 109.84 0.000331 -0.32 109.52 + 24. A(H 7,C 1,H 8) 104.06 0.000072 -0.14 103.92 + 25. A(C 2,C 1,H 7) 111.33 0.000037 0.51 111.84 + 26. A(C 3,C 2,H 9) 109.57 0.000086 0.10 109.67 + 27. A(C 1,C 2,H 9) 109.97 0.000753 -0.15 109.83 + 28. A(C 1,C 2,C 3) 113.69 -0.000167 -1.37 112.31 + 29. A(H 9,C 2,H 10) 104.93 0.000136 -0.12 104.81 + 30. A(C 3,C 2,H 10) 109.06 -0.001083 1.12 110.18 + 31. A(C 1,C 2,H 10) 109.25 0.000283 0.54 109.79 + 32. A(C 2,C 3,C 4) 112.74 0.000513 -1.69 111.05 + 33. A(H 11,C 3,H 12) 105.63 -0.000316 0.09 105.72 + 34. A(C 4,C 3,H 12) 110.43 0.000412 0.59 111.02 + 35. A(C 2,C 3,H 12) 109.00 -0.001049 1.05 110.04 + 36. A(C 4,C 3,H 11) 109.22 0.000204 -0.13 109.09 + 37. A(C 2,C 3,H 11) 109.58 0.000183 0.25 109.83 + 38. A(H 13,C 4,H 14) 104.38 -0.000620 0.41 104.80 + 39. A(C 3,C 4,H 14) 109.66 -0.000857 1.12 110.78 + 40. A(C 5,C 4,H 13) 110.71 0.000692 -0.37 110.33 + 41. A(C 3,C 4,H 13) 110.20 -0.000224 0.05 110.25 + 42. A(C 5,C 4,H 14) 110.09 0.000901 0.01 110.10 + 43. A(C 3,C 4,C 5) 111.57 0.000058 -1.15 110.42 + 44. A(C 4,C 5,H 15) 118.14 0.000259 0.35 118.50 + 45. A(C 0,C 5,H 15) 119.39 0.000083 0.04 119.42 + 46. A(C 0,C 5,C 4) 122.44 -0.000342 -0.40 122.04 + 47. D(H 7,C 1,C 0,C 5) -130.38 -0.000774 4.24 -126.14 + 48. D(H 7,C 1,C 0,H 6) 52.61 -0.000548 3.04 55.65 + 49. D(C 2,C 1,C 0,H 6) 178.71 -0.000274 2.97 181.68 + 50. D(H 8,C 1,C 0,C 5) 116.93 -0.001071 4.51 121.44 + 51. D(C 2,C 1,C 0,C 5) -4.28 -0.000500 4.17 -0.11 + 52. D(C 3,C 2,C 1,H 7) 101.35 0.000906 -7.90 93.45 + 53. D(C 3,C 2,C 1,C 0) -23.97 0.000475 -7.36 -31.34 + 54. D(H 9,C 2,C 1,H 8) -21.21 0.001308 -8.47 -29.69 + 55. D(H 9,C 2,C 1,H 7) -135.37 0.001473 -8.97 -144.34 + 56. D(H 9,C 2,C 1,C 0) 99.30 0.001042 -8.43 90.87 + 57. D(C 3,C 2,C 1,H 8) -144.49 0.000740 -7.40 -151.89 + 58. D(C 4,C 3,C 2,H 10) 172.93 -0.000317 8.27 181.20 + 59. D(C 4,C 3,C 2,H 9) -72.74 -0.000700 8.80 -63.93 + 60. D(H 11,C 3,C 2,C 1) -71.10 -0.000510 8.86 -62.24 + 61. D(C 4,C 3,C 2,C 1) 50.76 0.000230 7.60 58.36 + 62. D(H 11,C 3,C 2,H 10) 51.06 -0.001057 9.53 60.59 + 63. D(H 11,C 3,C 2,H 9) 165.40 -0.001440 10.06 175.46 + 64. D(H 13,C 4,C 3,H 11) -163.28 0.000803 -6.23 -169.52 + 65. D(H 13,C 4,C 3,C 2) 74.65 0.000078 -5.20 69.45 + 66. D(C 5,C 4,C 3,H 12) -170.94 0.000004 -4.55 -175.49 + 67. D(C 5,C 4,C 3,H 11) 73.32 0.000035 -4.94 68.37 + 68. D(H 13,C 4,C 3,H 12) -47.53 0.000772 -5.84 -53.38 + 69. D(C 5,C 4,C 3,C 2) -48.75 -0.000690 -3.91 -52.66 + 70. D(C 0,C 5,C 4,H 14) 143.38 -0.000268 1.03 144.42 + 71. D(C 0,C 5,C 4,H 13) -101.72 -0.000093 1.42 -100.30 + 72. D(C 0,C 5,C 4,C 3) 21.39 0.000156 0.38 21.77 + 73. D(H 15,C 5,C 0,H 6) 0.46 -0.000051 0.42 0.88 + 74. D(H 15,C 5,C 0,C 1) -176.48 0.000170 -0.81 -177.29 + 75. D(C 4,C 5,C 0,H 6) -177.50 -0.000051 0.59 -176.91 + 76. D(H 15,C 5,C 4,C 3) -156.60 0.000160 0.55 -156.04 + 77. D(C 4,C 5,C 0,C 1) 5.56 0.000170 -0.63 4.92 + 78. D(H 15,C 5,C 4,H 13) 80.29 -0.000089 1.60 81.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.964 %) +Internal coordinates : 0.000 s ( 1.315 %) +B/P matrices and projection : 0.001 s (26.874 %) +Hessian update/contruction : 0.000 s ( 3.726 %) +Making the step : 0.000 s ( 8.198 %) +Converting the step to Cartesian: 0.000 s ( 1.118 %) +Storing new data : 0.000 s ( 0.460 %) +Checking convergence : 0.000 s ( 0.526 %) +Final printing : 0.003 s (56.751 %) +Total time : 0.005 s + +Time for energy+gradient : 3.900 s +Time for complete geometry iter : 4.484 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.678276 1.325981 -0.437744 + C -1.493340 0.081028 -0.195197 + C -0.674237 -1.090085 0.386766 + C 0.774997 -1.068130 -0.090925 + C 1.459136 0.244571 0.294697 + C 0.643143 1.425078 -0.174184 + H -1.219093 2.206276 -0.827435 + H -2.022838 -0.207034 -1.132184 + H -2.316537 0.345410 0.507253 + H -0.702837 -1.056509 1.497904 + H -1.152605 -2.055905 0.119211 + H 0.808209 -1.183973 -1.197203 + H 1.325779 -1.940952 0.319934 + H 1.607330 0.292051 1.400034 + H 2.483994 0.294706 -0.132550 + H 1.157176 2.387487 -0.338377 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.281756 2.505742 -0.827215 + 1 C 6.0000 0 12.011 -2.822004 0.153121 -0.368868 + 2 C 6.0000 0 12.011 -1.274124 -2.059963 0.730881 + 3 C 6.0000 0 12.011 1.464532 -2.018472 -0.171824 + 4 C 6.0000 0 12.011 2.757368 0.462173 0.556897 + 5 C 6.0000 0 12.011 1.215364 2.693007 -0.329160 + 6 H 1.0000 0 1.008 -2.303751 4.169257 -1.563626 + 7 H 1.0000 0 1.008 -3.822610 -0.391237 -2.139518 + 8 H 1.0000 0 1.008 -4.377620 0.652731 0.958569 + 9 H 1.0000 0 1.008 -1.328170 -1.996513 2.830629 + 10 H 1.0000 0 1.008 -2.178108 -3.885097 0.225277 + 11 H 1.0000 0 1.008 1.527293 -2.237384 -2.262386 + 12 H 1.0000 0 1.008 2.505359 -3.667868 0.604588 + 13 H 1.0000 0 1.008 3.037413 0.551896 2.645680 + 14 H 1.0000 0 1.008 4.694068 0.556913 -0.250483 + 15 H 1.0000 0 1.008 2.186745 4.511696 -0.639440 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507669768862 0.00000000 0.00000000 + C 2 1 0 1.543086713197 113.60308404 0.00000000 + C 3 2 1 1.526089659891 112.03161542 328.70246386 + C 4 3 2 1.529684613090 110.98697708 58.42669015 + C 1 2 3 1.351085127465 123.91236744 359.88030989 + H 1 2 3 1.104201160580 116.76281661 181.67118037 + H 2 1 3 1.114133404931 109.58050298 234.00434669 + H 2 1 3 1.113995186156 107.75576624 121.55279742 + H 3 2 1 1.112013808726 109.89375100 90.89598969 + H 3 2 1 1.110508353476 109.90950142 205.76381624 + H 4 3 2 1.112822248467 109.75626231 297.79937368 + H 4 3 2 1.110849145344 110.10696273 181.80842081 + H 5 4 3 1.116236789217 110.21288790 69.48746019 + H 5 4 3 1.111479196307 110.74393487 185.05083471 + H 6 1 2 1.103367643638 119.37960312 182.72698912 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849082963542 0.00000000 0.00000000 + C 2 1 0 2.916011288835 113.60308404 0.00000000 + C 3 2 1 2.883891513002 112.03161542 328.70246386 + C 4 3 2 2.890684990013 110.98697708 58.42669015 + C 1 2 3 2.553180874524 123.91236744 359.88030989 + H 1 2 3 2.086637790254 116.76281661 181.67118037 + H 2 1 3 2.105407011973 109.58050298 234.00434669 + H 2 1 3 2.105145816341 107.75576624 121.55279742 + H 3 2 1 2.101401555630 109.89375100 90.89598969 + H 3 2 1 2.098556657502 109.90950142 205.76381624 + H 4 3 2 2.102929285336 109.75626231 297.79937368 + H 4 3 2 2.099200660800 110.10696273 181.80842081 + H 5 4 3 2.109381832228 110.21288790 69.48746019 + H 5 4 3 2.100391284571 110.74393487 185.05083471 + H 6 1 2 2.085062671506 119.37960312 182.72698912 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2182 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5927 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 820 shell pairs + la=1 lb=1: 249 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.26 + MB left = 4089.74 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.383368125927 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.021e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68115 +Total number of batches ... 1071 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4257 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1426069351479669 0.00e+00 1.24e-03 8.56e-03 2.93e-02 0.700 0.1 + 2 -234.1441604146393729 -1.55e-03 1.17e-03 7.87e-03 2.27e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1453539952796632 -1.19e-03 9.22e-04 6.00e-03 1.65e-02 0.700 0.1 + 4 -234.1462000992076469 -8.46e-04 2.28e-03 1.44e-02 1.17e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1481796131104147 -1.98e-03 8.51e-05 3.88e-04 1.93e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1481803867505391 -7.74e-07 6.70e-05 2.57e-04 6.17e-05 0.1 + 7 -234.1481805193961918 -1.33e-07 2.41e-05 1.42e-04 3.04e-05 0.1 + 8 -234.1481805437885555 -2.44e-08 1.82e-05 7.74e-05 1.75e-05 0.1 + 9 -234.1481805667141884 -2.29e-08 2.52e-06 2.16e-05 3.72e-06 0.1 + 10 -234.1481805655898256 1.12e-09 1.75e-06 1.67e-05 1.00e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14818056773885 Eh -6371.49591 eV + +Components: +Nuclear Repulsion : 235.38336812592701 Eh 6405.10708 eV +Electronic Energy : -469.53154869366585 Eh -12776.60299 eV +One Electron Energy: -780.38800909175154 Eh -21235.43732 eV +Two Electron Energy: 310.85646039808569 Eh 8458.83433 eV + +Virial components: +Potential Energy : -465.36399267836191 Eh -12663.19803 eV +Kinetic Energy : 231.21581211062306 Eh 6291.70211 eV +Virial Ratio : 2.01268238720504 + +DFT components: +N(Alpha) : 22.999996242721 electrons +N(Beta) : 22.999996242721 electrons +N(Total) : 45.999992485442 electrons +E(X) : -34.356443533215 Eh +E(C) : -1.507225502362 Eh +E(XC) : -35.863669035576 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1244e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6657e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7492e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9315e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0038e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6818e-05 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: 8.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013212696 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.161393263307 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000179814 0.000306796 -0.000103211 + 2 C : -0.000360299 -0.000007350 -0.000039091 + 3 C : -0.000160587 -0.000275250 0.000096673 + 4 C : 0.000186746 -0.000268959 -0.000017114 + 5 C : 0.000345694 0.000028787 0.000076057 + 6 C : 0.000172041 0.000327907 -0.000037462 + 7 H : -0.000051751 0.000099399 -0.000037303 + 8 H : -0.000107958 -0.000004419 -0.000040433 + 9 H : -0.000111566 0.000009958 0.000013814 + 10 H : -0.000048035 -0.000079252 0.000058460 + 11 H : -0.000053302 -0.000100133 0.000011471 + 12 H : 0.000053864 -0.000077137 -0.000029544 + 13 H : 0.000061008 -0.000095432 0.000010608 + 14 H : 0.000098464 0.000015664 0.000050301 + 15 H : 0.000108342 0.000011675 0.000000807 + 16 H : 0.000047152 0.000107745 -0.000014033 + +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 ... 0.0009367998 +RMS gradient ... 0.0001352154 +MAX gradient ... 0.0003602993 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001691463 -0.000583591 -0.001455514 + 2 C : 0.000798769 -0.002268654 -0.001896648 + 3 C : 0.005351301 0.002031759 0.001271985 + 4 C : -0.003174203 0.004489514 -0.000728718 + 5 C : -0.001574650 -0.002296239 0.001083698 + 6 C : 0.001972738 0.001206683 0.000749017 + 7 H : 0.000091602 -0.000043631 -0.000581028 + 8 H : -0.001877883 0.000995997 0.000930537 + 9 H : 0.000752851 0.000777218 0.000553639 + 10 H : -0.001622705 -0.002128930 -0.000056822 + 11 H : 0.000308738 -0.000384773 0.000491852 + 12 H : 0.000643123 -0.000971177 0.000095228 + 13 H : -0.000376840 -0.000823088 -0.000787010 + 14 H : 0.000315132 0.000073350 0.000102297 + 15 H : 0.000244061 -0.000184231 0.000539969 + 16 H : -0.000160571 0.000109793 -0.000312483 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000332682 0.0001734904 -0.0001486441 + +Norm of the Cartesian gradient ... 0.0106295109 +RMS gradient ... 0.0015342377 +MAX gradient ... 0.0053513011 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.520 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.019 sec ( 3.7%) +RI-J Coulomb gradient .... 0.115 sec ( 22.2%) +XC gradient .... 0.346 sec ( 66.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.161393263 Eh +Current gradient norm .... 0.010629511 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.934686519 +Lowest eigenvalues of augmented Hessian: + -0.000994155 0.004100444 0.006151294 0.024526160 0.029174298 +Length of the computed step .... 0.380312624 +The final length of the internal step .... 0.380312624 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0430619249 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0671945220 RMS(Int)= 0.0429754153 + Iter 5: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000000638 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000568973 +Previously predicted energy change .... -0.001283258 +Actually observed energy change .... -0.001250892 +Ratio of predicted to observed change .... 0.974778495 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012508921 0.0000050000 NO + RMS gradient 0.0007320470 0.0001000000 NO + MAX gradient 0.0029869239 0.0003000000 NO + RMS step 0.0430619249 0.0020000000 NO + MAX step 0.1314309339 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0093 Max(Angles) 1.99 + Max(Dihed) 7.53 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) 1.5077 -0.000017 0.0050 1.5127 + 2. B(C 2,C 1) 1.5431 0.000422 -0.0093 1.5338 + 3. B(C 3,C 2) 1.5261 -0.002987 -0.0039 1.5222 + 4. B(C 4,C 3) 1.5297 -0.001561 -0.0005 1.5292 + 5. B(C 5,C 4) 1.5097 0.000489 0.0067 1.5164 + 6. B(C 5,C 0) 1.3511 0.001568 0.0012 1.3523 + 7. B(H 6,C 0) 1.1042 0.000126 0.0005 1.1047 + 8. B(H 7,C 1) 1.1141 -0.000144 0.0013 1.1154 + 9. B(H 8,C 1) 1.1140 -0.000026 -0.0000 1.1139 + 10. B(H 9,C 2) 1.1120 -0.000081 -0.0003 1.1117 + 11. B(H 10,C 2) 1.1105 0.000084 -0.0007 1.1098 + 12. B(H 11,C 3) 1.1128 0.000023 -0.0010 1.1119 + 13. B(H 12,C 3) 1.1108 0.000170 -0.0011 1.1098 + 14. B(H 13,C 4) 1.1162 0.000150 -0.0006 1.1157 + 15. B(H 14,C 4) 1.1115 0.000007 -0.0012 1.1103 + 16. B(H 15,C 5) 1.1034 0.000067 0.0005 1.1039 + 17. A(C 1,C 0,C 5) 123.91 -0.000365 0.05 123.97 + 18. A(C 1,C 0,H 6) 116.76 0.000240 0.01 116.77 + 19. A(C 5,C 0,H 6) 119.30 0.000119 0.02 119.32 + 20. A(C 0,C 1,H 8) 107.76 -0.000504 -0.21 107.54 + 21. A(C 0,C 1,C 2) 113.60 -0.000017 -0.56 113.04 + 22. A(C 2,C 1,H 8) 109.55 0.000077 1.64 111.19 + 23. A(C 0,C 1,H 7) 109.58 -0.000175 -1.35 108.23 + 24. A(H 7,C 1,H 8) 103.91 -0.000343 -0.29 103.62 + 25. A(C 2,C 1,H 7) 111.91 0.000883 0.89 112.80 + 26. A(C 3,C 2,H 9) 109.68 0.000475 0.24 109.92 + 27. A(C 1,C 2,H 9) 109.89 0.000891 -0.72 109.17 + 28. A(C 1,C 2,C 3) 112.03 -0.000336 -0.47 111.56 + 29. A(H 9,C 2,H 10) 104.83 -0.000610 -0.80 104.03 + 30. A(C 3,C 2,H 10) 110.25 -0.000574 1.46 111.71 + 31. A(C 1,C 2,H 10) 109.91 0.000150 0.36 110.27 + 32. A(C 2,C 3,C 4) 110.99 0.000655 -0.31 110.68 + 33. A(H 11,C 3,H 12) 105.73 -0.001096 -0.82 104.91 + 34. A(C 4,C 3,H 12) 111.06 0.000985 0.26 111.32 + 35. A(C 2,C 3,H 12) 110.11 -0.001394 1.30 111.40 + 36. A(C 4,C 3,H 11) 109.06 0.000162 -0.64 108.42 + 37. A(C 2,C 3,H 11) 109.76 0.000626 0.26 110.02 + 38. A(H 13,C 4,H 14) 104.85 -0.000843 0.23 105.08 + 39. A(C 3,C 4,H 14) 110.74 -0.000131 1.99 112.73 + 40. A(C 5,C 4,H 13) 110.25 0.000510 -1.80 108.44 + 41. A(C 3,C 4,H 13) 110.21 0.000058 0.28 110.50 + 42. A(C 5,C 4,H 14) 110.10 0.000511 -0.70 109.41 + 43. A(C 3,C 4,C 5) 110.55 -0.000125 0.12 110.66 + 44. A(C 4,C 5,H 15) 118.45 0.000716 0.07 118.52 + 45. A(C 0,C 5,H 15) 119.38 0.000142 -0.15 119.23 + 46. A(C 0,C 5,C 4) 122.13 -0.000864 0.08 122.21 + 47. D(H 7,C 1,C 0,C 5) -126.12 -0.001381 6.23 -119.88 + 48. D(H 7,C 1,C 0,H 6) 55.68 -0.001151 4.25 59.93 + 49. D(C 2,C 1,C 0,H 6) -178.33 -0.000132 3.93 -174.40 + 50. D(H 8,C 1,C 0,C 5) 121.43 -0.000632 7.53 128.96 + 51. D(C 2,C 1,C 0,C 5) -0.12 -0.000361 5.91 5.79 + 52. D(C 3,C 2,C 1,H 7) 93.45 0.000330 -6.26 87.19 + 53. D(C 3,C 2,C 1,C 0) -31.30 -0.000136 -4.72 -36.01 + 54. D(H 9,C 2,C 1,H 8) -29.65 0.001472 -5.92 -35.57 + 55. D(H 9,C 2,C 1,H 7) -144.35 0.001337 -6.90 -151.25 + 56. D(H 9,C 2,C 1,C 0) 90.90 0.000871 -5.35 85.54 + 57. D(C 3,C 2,C 1,H 8) -151.85 0.000465 -5.28 -157.13 + 58. D(C 4,C 3,C 2,H 10) -178.83 0.000866 1.96 -176.87 + 59. D(C 4,C 3,C 2,H 9) -63.89 0.000077 1.97 -61.92 + 60. D(H 11,C 3,C 2,C 1) -62.20 0.000283 1.78 -60.43 + 61. D(C 4,C 3,C 2,C 1) 58.43 0.001320 0.79 59.22 + 62. D(H 11,C 3,C 2,H 10) 60.54 -0.000171 2.94 63.49 + 63. D(H 11,C 3,C 2,H 9) 175.48 -0.000960 2.96 178.44 + 64. D(H 13,C 4,C 3,H 11) -169.48 0.000405 0.88 -168.60 + 65. D(H 13,C 4,C 3,C 2) 69.49 -0.000895 1.27 70.76 + 66. D(C 5,C 4,C 3,H 12) -175.48 -0.000862 1.65 -173.83 + 67. D(C 5,C 4,C 3,H 11) 68.40 -0.000193 2.87 71.27 + 68. D(H 13,C 4,C 3,H 12) -53.35 -0.000264 -0.35 -53.70 + 69. D(C 5,C 4,C 3,C 2) -52.64 -0.001493 3.27 -49.37 + 70. D(C 0,C 5,C 4,H 14) 144.49 0.000222 -0.50 143.99 + 71. D(C 0,C 5,C 4,H 13) -100.30 -0.000208 -1.83 -102.13 + 72. D(C 0,C 5,C 4,C 3) 21.81 0.000125 -2.63 19.18 + 73. D(H 15,C 5,C 0,H 6) 0.89 -0.000191 0.41 1.30 + 74. D(H 15,C 5,C 0,C 1) -177.27 0.000042 -1.61 -178.89 + 75. D(C 4,C 5,C 0,H 6) -176.90 -0.000014 -0.21 -177.11 + 76. D(H 15,C 5,C 4,C 3) -156.01 0.000312 -3.23 -159.23 + 77. D(C 4,C 5,C 0,C 1) 4.93 0.000219 -2.24 2.69 + 78. D(H 15,C 5,C 4,H 13) 81.88 -0.000021 -2.43 79.46 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.360 %) +Internal coordinates : 0.000 s ( 0.487 %) +B/P matrices and projection : 0.000 s ( 9.420 %) +Hessian update/contruction : 0.000 s ( 3.747 %) +Making the step : 0.000 s ( 8.933 %) +Converting the step to Cartesian: 0.000 s ( 0.995 %) +Storing new data : 0.000 s ( 0.423 %) +Checking convergence : 0.000 s ( 0.550 %) +Final printing : 0.004 s (75.085 %) +Total time : 0.005 s + +Time for energy+gradient : 4.196 s +Time for complete geometry iter : 4.833 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.686113 1.331417 -0.395430 + C -1.488814 0.063471 -0.216690 + C -0.677146 -1.081991 0.401106 + C 0.767466 -1.083552 -0.082976 + C 1.473535 0.228749 0.265230 + C 0.640162 1.423835 -0.155186 + H -1.235927 2.223171 -0.745925 + H -1.937271 -0.208201 -1.201155 + H -2.373469 0.314429 0.412023 + H -0.703638 -0.987359 1.508504 + H -1.175852 -2.053277 0.202378 + H 0.794766 -1.209109 -1.187392 + H 1.322835 -1.956562 0.318354 + H 1.652627 0.294400 1.364479 + H 2.481268 0.305068 -0.194610 + H 1.145572 2.395511 -0.292710 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.296566 2.516013 -0.747254 + 1 C 6.0000 0 12.011 -2.813451 0.119942 -0.409484 + 2 C 6.0000 0 12.011 -1.279621 -2.044667 0.757981 + 3 C 6.0000 0 12.011 1.450301 -2.047616 -0.156802 + 4 C 6.0000 0 12.011 2.784578 0.432272 0.501212 + 5 C 6.0000 0 12.011 1.209731 2.690659 -0.293259 + 6 H 1.0000 0 1.008 -2.335563 4.201184 -1.409594 + 7 H 1.0000 0 1.008 -3.660912 -0.393442 -2.269854 + 8 H 1.0000 0 1.008 -4.485207 0.594185 0.778610 + 9 H 1.0000 0 1.008 -1.329684 -1.865838 2.850659 + 10 H 1.0000 0 1.008 -2.222039 -3.880132 0.382440 + 11 H 1.0000 0 1.008 1.501891 -2.284885 -2.243845 + 12 H 1.0000 0 1.008 2.499796 -3.697366 0.601602 + 13 H 1.0000 0 1.008 3.123013 0.556336 2.578491 + 14 H 1.0000 0 1.008 4.688916 0.576496 -0.367760 + 15 H 1.0000 0 1.008 2.164817 4.526860 -0.553142 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511279012549 0.00000000 0.00000000 + C 2 1 0 1.533805535311 113.14951481 0.00000000 + C 3 2 1 1.523562718773 111.99654024 323.75559254 + C 4 3 2 1.530330889391 111.36458584 59.28417043 + C 1 2 3 1.351023545630 123.90180606 5.76310333 + H 1 2 3 1.104702245173 116.77161407 185.64390896 + H 2 1 3 1.115388172118 108.27110576 234.28998903 + H 2 1 3 1.113945548911 107.43058499 123.08934321 + H 3 2 1 1.111749068170 108.96746562 85.46653019 + H 3 2 1 1.109773171437 110.10161207 198.94834927 + H 4 3 2 1.111865438916 109.81587113 299.51436495 + H 4 3 2 1.109796016918 111.12472062 183.83649279 + H 5 4 3 1.115675982954 110.40840673 70.73747209 + H 5 4 3 1.110316405629 112.54845485 187.66821056 + H 6 1 2 1.103859345463 119.17837767 181.20528121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.855903445661 0.00000000 0.00000000 + C 2 1 0 2.898472404429 113.14951481 0.00000000 + C 3 2 1 2.879116286334 111.99654024 323.75559254 + C 4 3 2 2.891906275230 111.36458584 59.28417043 + C 1 2 3 2.553064501720 123.90180606 5.76310333 + H 1 2 3 2.087584702904 116.77161407 185.64390896 + H 2 1 3 2.107778178319 108.27110576 234.28998903 + H 2 1 3 2.105052015543 107.43058499 123.08934321 + H 3 2 1 2.100901268484 108.96746562 85.46653019 + H 3 2 1 2.097167364789 110.10161207 198.94834927 + H 4 3 2 2.101121177323 109.81587113 299.51436495 + H 4 3 2 2.097210536492 111.12472062 183.83649279 + H 5 4 3 2.108322061977 110.40840673 70.73747209 + H 5 4 3 2.098193928638 112.54845485 187.66821056 + H 6 1 2 2.085991853294 119.17837767 181.20528121 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5921 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.351224932966 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.073e-03 +Time for diagonalization ... 0.002 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 ... 0.002 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 ... 68089 +Total number of batches ... 1071 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1451503146729181 0.00e+00 9.99e-04 6.30e-03 2.42e-02 0.700 0.1 + 2 -234.1460994892566134 -9.49e-04 9.44e-04 5.79e-03 1.87e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1468352482469584 -7.36e-04 7.47e-04 4.40e-03 1.36e-02 0.700 0.1 + 4 -234.1473587051376342 -5.23e-04 1.85e-03 1.06e-02 9.64e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1485867256876929 -1.23e-03 8.30e-05 2.80e-04 1.87e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1485877186695745 -9.93e-07 8.06e-05 3.63e-04 1.27e-04 0.1 + 7 -234.1485879145997444 -1.96e-07 3.24e-05 1.84e-04 4.72e-05 0.1 + 8 -234.1485879991479635 -8.45e-08 2.19e-05 9.36e-05 3.41e-05 0.1 + 9 -234.1485880288251167 -2.97e-08 4.47e-06 4.09e-05 6.86e-06 0.1 + 10 -234.1485880284124903 4.13e-10 3.46e-06 3.24e-05 1.79e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14858803220145 Eh -6371.50700 eV + +Components: +Nuclear Repulsion : 235.35122493296578 Eh 6404.23242 eV +Electronic Energy : -469.49981296516722 Eh -12775.73942 eV +One Electron Energy: -780.31863692966147 Eh -21233.54960 eV +Two Electron Energy: 310.81882396449424 Eh 8457.81019 eV + +Virial components: +Potential Energy : -465.36295136001564 Eh -12663.16969 eV +Kinetic Energy : 231.21436332781420 Eh 6291.66269 eV +Virial Ratio : 2.01269049492495 + +DFT components: +N(Alpha) : 23.000004488165 electrons +N(Beta) : 23.000004488165 electrons +N(Total) : 46.000008976330 electrons +E(X) : -34.356578115125 Eh +E(C) : -1.507222921845 Eh +E(XC) : -35.863801036970 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1263e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2422e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4594e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8708e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7894e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1386e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013209509 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.161797541186 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000182657 0.000307117 -0.000095157 + 2 C : -0.000358291 -0.000010284 -0.000046743 + 3 C : -0.000161210 -0.000271289 0.000099968 + 4 C : 0.000183846 -0.000270894 -0.000016481 + 5 C : 0.000348313 0.000027303 0.000069974 + 6 C : 0.000171910 0.000328742 -0.000032235 + 7 H : -0.000052191 0.000100202 -0.000033639 + 8 H : -0.000105985 -0.000004530 -0.000042919 + 9 H : -0.000110663 0.000008874 0.000010638 + 10 H : -0.000048038 -0.000076065 0.000057337 + 11 H : -0.000054443 -0.000099736 0.000014570 + 12 H : 0.000053329 -0.000078289 -0.000029328 + 13 H : 0.000061210 -0.000096354 0.000010896 + 14 H : 0.000099081 0.000015374 0.000047384 + 15 H : 0.000108965 0.000011822 -0.000002113 + 16 H : 0.000046824 0.000108007 -0.000012152 + +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 ... 0.0009355761 +RMS gradient ... 0.0001350388 +MAX gradient ... 0.0003582907 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002105562 0.000641886 -0.000029550 + 2 C : 0.001744362 -0.008825848 0.001558041 + 3 C : 0.007028852 0.002205049 -0.002952043 + 4 C : -0.006339274 0.003186929 0.003598115 + 5 C : 0.002878636 -0.008379766 -0.002026924 + 6 C : 0.002023202 0.003506269 0.000887396 + 7 H : -0.000065754 0.000162763 -0.000872452 + 8 H : -0.002029054 0.002761854 0.000270375 + 9 H : -0.000068682 0.002562202 -0.000855766 + 10 H : -0.002446673 -0.002006157 -0.000785398 + 11 H : -0.000923418 0.000511919 0.002363113 + 12 H : 0.001728770 -0.000250788 0.001164084 + 13 H : 0.000035790 -0.000570002 -0.002339091 + 14 H : -0.000896795 0.001344135 -0.000425552 + 15 H : -0.000062531 0.002547860 0.001165232 + 16 H : -0.000501868 0.000601695 -0.000719580 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000076491 0.0002404749 -0.0000493363 + +Norm of the Cartesian gradient ... 0.0193259708 +RMS gradient ... 0.0027894636 +MAX gradient ... 0.0088258481 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.420 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 4.3%) +RI-J Coulomb gradient .... 0.111 sec ( 26.4%) +XC gradient .... 0.259 sec ( 61.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.161797541 Eh +Current gradient norm .... 0.019325971 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.952111887 +Lowest eigenvalues of augmented Hessian: + -0.001188533 0.002830258 0.009247638 0.025190174 0.029522357 +Length of the computed step .... 0.321128040 +The final length of the internal step .... 0.321128040 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0363605904 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0472588356 RMS(Int)= 0.7018468539 + Iter 5: RMS(Cart)= 0.0000000170 RMS(Int)= 0.0000000150 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000655549 +Previously predicted energy change .... -0.000568973 +Actually observed energy change .... -0.000404278 +Ratio of predicted to observed change .... 0.710539155 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004042779 0.0000050000 NO + RMS gradient 0.0012123956 0.0001000000 NO + MAX gradient 0.0030509799 0.0003000000 NO + RMS step 0.0363605904 0.0020000000 NO + MAX step 0.1120959787 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0122 Max(Angles) 1.70 + Max(Dihed) 6.42 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) 1.5113 0.001086 -0.0035 1.5077 + 2. B(C 2,C 1) 1.5338 -0.001238 0.0041 1.5379 + 3. B(C 3,C 2) 1.5236 -0.002949 0.0122 1.5358 + 4. B(C 4,C 3) 1.5303 -0.000504 0.0063 1.5366 + 5. B(C 5,C 4) 1.5164 0.002834 -0.0051 1.5113 + 6. B(C 5,C 0) 1.3510 0.001791 -0.0024 1.3486 + 7. B(H 6,C 0) 1.1047 0.000441 -0.0005 1.1042 + 8. B(H 7,C 1) 1.1154 -0.000091 0.0002 1.1155 + 9. B(H 8,C 1) 1.1139 0.000145 -0.0003 1.1136 + 10. B(H 9,C 2) 1.1117 -0.000897 0.0009 1.1126 + 11. B(H 10,C 2) 1.1098 -0.000455 -0.0003 1.1095 + 12. B(H 11,C 3) 1.1119 -0.001088 0.0010 1.1128 + 13. B(H 12,C 3) 1.1098 -0.000379 -0.0005 1.1092 + 14. B(H 13,C 4) 1.1157 -0.000480 -0.0000 1.1157 + 15. B(H 14,C 4) 1.1103 -0.000367 0.0004 1.1107 + 16. B(H 15,C 5) 1.1039 0.000389 -0.0002 1.1036 + 17. A(C 1,C 0,C 5) 123.90 0.000036 -0.09 123.82 + 18. A(C 1,C 0,H 6) 116.77 -0.000011 -0.02 116.75 + 19. A(C 5,C 0,H 6) 119.33 -0.000025 0.02 119.35 + 20. A(C 0,C 1,H 8) 107.43 -0.001926 1.15 108.58 + 21. A(C 0,C 1,C 2) 113.15 0.000281 -0.12 113.02 + 22. A(C 2,C 1,H 8) 111.17 0.002090 -0.76 110.41 + 23. A(C 0,C 1,H 7) 108.27 -0.001882 0.76 109.04 + 24. A(H 7,C 1,H 8) 103.52 -0.001215 0.44 103.95 + 25. A(C 2,C 1,H 7) 112.73 0.002281 -1.60 111.13 + 26. A(C 3,C 2,H 9) 109.83 0.000818 -0.93 108.90 + 27. A(C 1,C 2,H 9) 108.97 -0.000473 -0.43 108.54 + 28. A(C 1,C 2,C 3) 112.00 0.000397 -0.33 111.67 + 29. A(H 9,C 2,H 10) 104.01 -0.002419 1.65 105.67 + 30. A(C 3,C 2,H 10) 111.61 0.002363 -0.18 111.43 + 31. A(C 1,C 2,H 10) 110.10 -0.000928 0.26 110.37 + 32. A(C 2,C 3,C 4) 111.36 0.001336 -0.43 110.94 + 33. A(H 11,C 3,H 12) 104.96 -0.001972 1.70 106.66 + 34. A(C 4,C 3,H 12) 111.19 0.001308 -0.18 111.01 + 35. A(C 2,C 3,H 12) 111.12 -0.000649 0.22 111.34 + 36. A(C 4,C 3,H 11) 108.15 -0.000969 -0.23 107.92 + 37. A(C 2,C 3,H 11) 109.82 0.000744 -1.06 108.75 + 38. A(H 13,C 4,H 14) 104.97 -0.000486 0.49 105.46 + 39. A(C 3,C 4,H 14) 112.55 0.003051 -1.22 111.33 + 40. A(C 5,C 4,H 13) 108.36 -0.001063 0.59 108.95 + 41. A(C 3,C 4,H 13) 110.41 0.000442 -0.62 109.79 + 42. A(C 5,C 4,H 14) 109.26 -0.002063 0.53 109.79 + 43. A(C 3,C 4,C 5) 111.05 -0.000059 -0.09 110.96 + 44. A(C 4,C 5,H 15) 118.47 0.001677 -0.39 118.08 + 45. A(C 0,C 5,H 15) 119.18 -0.000167 0.04 119.21 + 46. A(C 0,C 5,C 4) 122.34 -0.001525 0.38 122.71 + 47. D(H 7,C 1,C 0,C 5) -119.95 -0.001733 4.38 -115.56 + 48. D(H 7,C 1,C 0,H 6) 59.93 -0.001786 4.06 63.99 + 49. D(C 2,C 1,C 0,H 6) -174.36 -0.000055 2.52 -171.84 + 50. D(H 8,C 1,C 0,C 5) 128.85 0.001457 2.58 131.44 + 51. D(C 2,C 1,C 0,C 5) 5.76 -0.000002 2.84 8.60 + 52. D(C 3,C 2,C 1,H 7) 87.04 -0.000420 -4.26 82.78 + 53. D(C 3,C 2,C 1,C 0) -36.24 0.000087 -3.86 -40.11 + 54. D(H 9,C 2,C 1,H 8) -35.53 0.001825 -6.42 -41.95 + 55. D(H 9,C 2,C 1,H 7) -151.25 0.000546 -5.97 -157.22 + 56. D(H 9,C 2,C 1,C 0) 85.47 0.001053 -5.58 79.89 + 57. D(C 3,C 2,C 1,H 8) -157.24 0.000859 -4.70 -161.94 + 58. D(C 4,C 3,C 2,H 10) -176.75 0.001047 2.60 -174.15 + 59. D(C 4,C 3,C 2,H 9) -61.93 -0.000044 3.98 -57.95 + 60. D(H 11,C 3,C 2,C 1) -60.49 0.000055 3.75 -56.74 + 61. D(C 4,C 3,C 2,C 1) 59.28 0.000186 2.54 61.82 + 62. D(H 11,C 3,C 2,H 10) 63.48 0.000916 3.81 67.29 + 63. D(H 11,C 3,C 2,H 9) 178.30 -0.000175 5.19 183.49 + 64. D(H 13,C 4,C 3,H 11) -168.51 0.000265 -2.13 -170.64 + 65. D(H 13,C 4,C 3,C 2) 70.74 -0.000846 -0.40 70.34 + 66. D(C 5,C 4,C 3,H 12) -174.00 -0.000877 -0.49 -174.49 + 67. D(C 5,C 4,C 3,H 11) 71.27 0.001345 -2.35 68.92 + 68. D(H 13,C 4,C 3,H 12) -53.78 -0.001957 -0.26 -54.04 + 69. D(C 5,C 4,C 3,C 2) -49.48 0.000234 -0.63 -50.11 + 70. D(C 0,C 5,C 4,H 14) 144.04 0.001573 -1.33 142.71 + 71. D(C 0,C 5,C 4,H 13) -102.12 -0.000628 0.34 -101.78 + 72. D(C 0,C 5,C 4,C 3) 19.31 -0.000811 -0.08 19.23 + 73. D(H 15,C 5,C 0,H 6) 1.33 -0.000493 0.25 1.58 + 74. D(H 15,C 5,C 0,C 1) -178.79 -0.000547 -0.07 -178.87 + 75. D(C 4,C 5,C 0,H 6) -177.09 0.000110 -0.44 -177.53 + 76. D(H 15,C 5,C 4,C 3) -159.12 -0.000185 -0.79 -159.90 + 77. D(C 4,C 5,C 0,C 1) 2.79 0.000056 -0.77 2.02 + 78. D(H 15,C 5,C 4,H 13) 79.45 -0.000002 -0.37 79.08 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.303 %) +Internal coordinates : 0.000 s ( 0.384 %) +B/P matrices and projection : 0.000 s ( 8.839 %) +Hessian update/contruction : 0.000 s ( 3.904 %) +Making the step : 0.000 s ( 8.414 %) +Converting the step to Cartesian: 0.000 s ( 0.951 %) +Storing new data : 0.000 s ( 0.566 %) +Checking convergence : 0.000 s ( 0.748 %) +Final printing : 0.004 s (75.870 %) +Total time : 0.005 s + +Time for energy+gradient : 4.122 s +Time for complete geometry iter : 4.763 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.688530 1.332589 -0.383902 + C -1.486999 0.061820 -0.234394 + C -0.680755 -1.070725 0.420675 + C 0.763974 -1.087429 -0.094805 + C 1.474067 0.227012 0.263685 + C 0.637138 1.419191 -0.143434 + H -1.238620 2.229842 -0.717921 + H -1.875658 -0.243251 -1.234547 + H -2.403900 0.281704 0.358136 + H -0.669570 -0.910988 1.521712 + H -1.181640 -2.048206 0.263819 + H 0.749249 -1.181394 -1.203556 + H 1.324899 -1.963300 0.290740 + H 1.656323 0.271232 1.363463 + H 2.477056 0.288782 -0.209537 + H 1.142966 2.393122 -0.260136 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.301132 2.518227 -0.725470 + 1 C 6.0000 0 12.011 -2.810021 0.116822 -0.442940 + 2 C 6.0000 0 12.011 -1.286440 -2.023376 0.794961 + 3 C 6.0000 0 12.011 1.443701 -2.054944 -0.179155 + 4 C 6.0000 0 12.011 2.785583 0.428991 0.498293 + 5 C 6.0000 0 12.011 1.204016 2.681881 -0.271051 + 6 H 1.0000 0 1.008 -2.340652 4.213791 -1.356673 + 7 H 1.0000 0 1.008 -3.544481 -0.459678 -2.332956 + 8 H 1.0000 0 1.008 -4.542712 0.532343 0.676780 + 9 H 1.0000 0 1.008 -1.265305 -1.721518 2.875619 + 10 H 1.0000 0 1.008 -2.232975 -3.870549 0.498545 + 11 H 1.0000 0 1.008 1.415875 -2.232511 -2.274391 + 12 H 1.0000 0 1.008 2.503696 -3.710100 0.549418 + 13 H 1.0000 0 1.008 3.129997 0.512554 2.576572 + 14 H 1.0000 0 1.008 4.680958 0.545720 -0.395967 + 15 H 1.0000 0 1.008 2.159893 4.522345 -0.491586 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.508230859564 0.00000000 0.00000000 + C 2 1 0 1.536815612067 112.67047422 0.00000000 + C 3 2 1 1.534027406521 111.03097013 320.13211198 + C 4 3 2 1.536393466964 110.33779671 61.82188883 + C 1 2 3 1.350081315068 123.79512907 8.61634297 + H 1 2 3 1.104188269466 116.80124651 188.12632161 + H 2 1 3 1.115540673084 109.02553317 235.90073843 + H 2 1 3 1.113618864610 108.80028244 122.93162807 + H 3 2 1 1.112619384013 108.74070612 79.98094349 + H 3 2 1 1.109486313891 110.61928003 195.66036197 + H 4 3 2 1.112823027747 108.86010351 303.33714296 + H 4 3 2 1.109247993324 111.59523239 185.90997963 + H 5 4 3 1.115654227939 109.84182285 70.40483825 + H 5 4 3 1.110739149558 111.43928359 187.17265501 + H 6 1 2 1.103641090981 119.19680296 181.06792152 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.850143271304 0.00000000 0.00000000 + C 2 1 0 2.904160625141 112.67047422 0.00000000 + C 3 2 1 2.898891680254 111.03097013 320.13211198 + C 4 3 2 2.903362886508 110.33779671 61.82188883 + C 1 2 3 2.551283944002 123.79512907 8.61634297 + H 1 2 3 2.086613429580 116.80124651 188.12632161 + H 2 1 3 2.108066363379 109.02553317 235.90073843 + H 2 1 3 2.104434671681 108.80028244 122.93162807 + H 3 2 1 2.102545927077 108.74070612 79.98094349 + H 3 2 1 2.096625282588 110.61928003 195.66036197 + H 4 3 2 2.102930757963 108.86010351 303.33714296 + H 4 3 2 2.096174921985 111.59523239 185.90997963 + H 5 4 3 2.108280950957 109.84182285 70.40483825 + H 5 4 3 2.098992798890 111.43928359 187.17265501 + H 6 1 2 2.085579412095 119.19680296 181.06792152 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5925 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.462778872234 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.097e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68087 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4255 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1477074364450743 0.00e+00 7.01e-04 4.46e-03 1.45e-02 0.700 0.1 + 2 -234.1481324821821488 -4.25e-04 6.42e-04 4.05e-03 1.12e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1484575190036423 -3.25e-04 4.92e-04 3.07e-03 8.16e-03 0.700 0.1 + 4 -234.1486874985118050 -2.30e-04 1.22e-03 7.36e-03 5.80e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1492273768309076 -5.40e-04 5.70e-05 2.37e-04 1.41e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1492276783244790 -3.01e-07 5.16e-05 2.77e-04 5.47e-05 0.1 + 7 -234.1492276458969002 3.24e-08 2.53e-05 1.56e-04 7.05e-05 0.1 + 8 -234.1492278052568565 -1.59e-07 6.41e-06 3.10e-05 6.38e-06 0.1 + 9 -234.1492278065190078 -1.26e-09 2.47e-06 2.34e-05 8.52e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14922780683995 Eh -6371.52441 eV + +Components: +Nuclear Repulsion : 235.46277887223422 Eh 6407.26795 eV +Electronic Energy : -469.61200667907417 Eh -12778.79236 eV +One Electron Energy: -780.54379365214470 Eh -21239.67643 eV +Two Electron Energy: 310.93178697307053 Eh 8460.88407 eV + +Virial components: +Potential Energy : -465.35039943614754 Eh -12662.82813 eV +Kinetic Energy : 231.20117162930759 Eh 6291.30372 eV +Virial Ratio : 2.01275104341711 + +DFT components: +N(Alpha) : 23.000010554113 electrons +N(Beta) : 23.000010554113 electrons +N(Total) : 46.000021108226 electrons +E(X) : -34.353161210353 Eh +E(C) : -1.507012716099 Eh +E(XC) : -35.860173926452 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2622e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3417e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4735e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4110e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.5230e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9491e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013238483 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.162466289542 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000181960 0.000305416 -0.000092798 + 2 C : -0.000355243 -0.000013050 -0.000052361 + 3 C : -0.000160488 -0.000265998 0.000103787 + 4 C : 0.000181203 -0.000269290 -0.000019814 + 5 C : 0.000347199 0.000025353 0.000070222 + 6 C : 0.000170335 0.000326381 -0.000029447 + 7 H : -0.000052579 0.000101307 -0.000032568 + 8 H : -0.000104542 -0.000005935 -0.000043447 + 9 H : -0.000110971 0.000007705 0.000008855 + 10 H : -0.000046287 -0.000072739 0.000054869 + 11 H : -0.000055225 -0.000099680 0.000017553 + 12 H : 0.000050995 -0.000076375 -0.000027515 + 13 H : 0.000061894 -0.000097018 0.000009477 + 14 H : 0.000099005 0.000014159 0.000046704 + 15 H : 0.000109472 0.000011073 -0.000002714 + 16 H : 0.000047192 0.000108693 -0.000010803 + +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 ... 0.0009293947 +RMS gradient ... 0.0001341466 +MAX gradient ... 0.0003552432 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000669633 0.000059052 0.000688587 + 2 C : 0.000978519 -0.002053235 -0.000289734 + 3 C : 0.000563844 -0.000454960 -0.001042553 + 4 C : -0.000482110 -0.001421618 0.001216992 + 5 C : 0.003276094 -0.001516307 0.000093806 + 6 C : 0.000607904 0.001140657 0.000004178 + 7 H : -0.000234043 -0.000200122 -0.000589628 + 8 H : -0.001085772 0.000916906 0.000309823 + 9 H : -0.000199423 0.000895176 -0.000150525 + 10 H : -0.000727819 0.000043272 -0.000241301 + 11 H : -0.000248061 0.000106331 0.001216810 + 12 H : -0.000212186 0.001334933 0.000132123 + 13 H : 0.000239351 -0.000146498 -0.001155941 + 14 H : -0.001510433 0.000418817 0.000021688 + 15 H : -0.000074071 0.000721894 0.000263339 + 16 H : -0.000222162 0.000155700 -0.000477664 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001365148 0.0000161115 0.0000848379 + +Norm of the Cartesian gradient ... 0.0061984404 +RMS gradient ... 0.0008946678 +MAX gradient ... 0.0032760939 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.408 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 4.5%) +RI-J Coulomb gradient .... 0.090 sec ( 22.0%) +XC gradient .... 0.258 sec ( 63.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.162466290 Eh +Current gradient norm .... 0.006198440 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.982696582 +Lowest eigenvalues of augmented Hessian: + -0.000459627 0.003289463 0.010157435 0.025155923 0.029495452 +Length of the computed step .... 0.188484063 +The final length of the internal step .... 0.188484063 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0213416176 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0331584083 RMS(Int)= 0.0213591384 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000237978 +Previously predicted energy change .... -0.000655549 +Actually observed energy change .... -0.000668748 +Ratio of predicted to observed change .... 1.020134933 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006687484 0.0000050000 NO + RMS gradient 0.0004928313 0.0001000000 NO + MAX gradient 0.0012349153 0.0003000000 NO + RMS step 0.0213416176 0.0020000000 NO + MAX step 0.0591647696 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0035 Max(Angles) 0.70 + Max(Dihed) 3.39 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) 1.5082 -0.000032 -0.0010 1.5072 + 2. B(C 2,C 1) 1.5368 0.000081 0.0008 1.5376 + 3. B(C 3,C 2) 1.5340 0.000743 0.0035 1.5375 + 4. B(C 4,C 3) 1.5364 0.001196 0.0012 1.5376 + 5. B(C 5,C 4) 1.5124 0.001235 -0.0029 1.5096 + 6. B(C 5,C 0) 1.3501 0.000796 -0.0009 1.3492 + 7. B(H 6,C 0) 1.1042 0.000132 -0.0002 1.1040 + 8. B(H 7,C 1) 1.1155 -0.000150 0.0003 1.1159 + 9. B(H 8,C 1) 1.1136 0.000261 -0.0007 1.1129 + 10. B(H 9,C 2) 1.1126 -0.000238 0.0004 1.1130 + 11. B(H 10,C 2) 1.1095 -0.000155 -0.0001 1.1094 + 12. B(H 11,C 3) 1.1128 -0.000244 0.0004 1.1132 + 13. B(H 12,C 3) 1.1092 -0.000164 -0.0002 1.1090 + 14. B(H 13,C 4) 1.1157 -0.000209 0.0004 1.1160 + 15. B(H 14,C 4) 1.1107 -0.000139 0.0003 1.1110 + 16. B(H 15,C 5) 1.1036 0.000086 0.0000 1.1036 + 17. A(C 1,C 0,C 5) 123.80 0.000477 -0.07 123.73 + 18. A(C 1,C 0,H 6) 116.80 -0.000581 0.09 116.89 + 19. A(C 5,C 0,H 6) 119.40 0.000103 -0.02 119.39 + 20. A(C 0,C 1,H 8) 108.80 -0.000675 0.61 109.41 + 21. A(C 0,C 1,C 2) 112.67 0.000093 -0.01 112.66 + 22. A(C 2,C 1,H 8) 110.53 0.000670 -0.18 110.34 + 23. A(C 0,C 1,H 7) 109.03 -0.000435 0.07 109.10 + 24. A(H 7,C 1,H 8) 104.13 -0.000497 0.36 104.50 + 25. A(C 2,C 1,H 7) 111.31 0.000761 -0.70 110.61 + 26. A(C 3,C 2,H 9) 108.94 0.000192 -0.24 108.70 + 27. A(C 1,C 2,H 9) 108.74 -0.000323 -0.01 108.73 + 28. A(C 1,C 2,C 3) 111.03 -0.000047 0.16 111.20 + 29. A(H 9,C 2,H 10) 105.72 -0.000782 0.59 106.31 + 30. A(C 3,C 2,H 10) 111.60 0.001102 -0.43 111.16 + 31. A(C 1,C 2,H 10) 110.62 -0.000203 -0.07 110.55 + 32. A(C 2,C 3,C 4) 110.34 0.000348 0.24 110.58 + 33. A(H 11,C 3,H 12) 106.64 -0.000435 0.32 106.96 + 34. A(C 4,C 3,H 12) 111.14 0.000602 -0.44 110.70 + 35. A(C 2,C 3,H 12) 111.60 0.000055 -0.23 111.37 + 36. A(C 4,C 3,H 11) 108.11 -0.000497 0.22 108.33 + 37. A(C 2,C 3,H 11) 108.86 -0.000137 -0.17 108.69 + 38. A(H 13,C 4,H 14) 105.68 0.000178 -0.01 105.67 + 39. A(C 3,C 4,H 14) 111.44 0.000979 -0.63 110.81 + 40. A(C 5,C 4,H 13) 108.94 -0.000253 0.13 109.07 + 41. A(C 3,C 4,H 13) 109.84 0.000018 -0.02 109.83 + 42. A(C 5,C 4,H 14) 109.95 -0.000474 0.09 110.03 + 43. A(C 3,C 4,C 5) 110.84 -0.000441 0.49 111.34 + 44. A(C 4,C 5,H 15) 118.06 0.000529 -0.34 117.72 + 45. A(C 0,C 5,H 15) 119.20 -0.000261 0.02 119.22 + 46. A(C 0,C 5,C 4) 122.73 -0.000270 0.33 123.06 + 47. D(H 7,C 1,C 0,C 5) -115.48 -0.000741 2.32 -113.16 + 48. D(H 7,C 1,C 0,H 6) 64.03 -0.000860 2.57 66.59 + 49. D(C 2,C 1,C 0,H 6) -171.87 -0.000135 1.70 -170.17 + 50. D(H 8,C 1,C 0,C 5) 131.55 0.000419 1.66 133.21 + 51. D(C 2,C 1,C 0,C 5) 8.62 -0.000015 1.46 10.08 + 52. D(C 3,C 2,C 1,H 7) 82.96 0.000221 -0.89 82.07 + 53. D(C 3,C 2,C 1,C 0) -39.87 0.000152 -0.45 -40.32 + 54. D(H 9,C 2,C 1,H 8) -41.98 0.000474 -1.15 -43.13 + 55. D(H 9,C 2,C 1,H 7) -157.19 0.000223 -0.96 -158.15 + 56. D(H 9,C 2,C 1,C 0) 79.98 0.000154 -0.51 79.47 + 57. D(C 3,C 2,C 1,H 8) -161.83 0.000472 -1.09 -162.92 + 58. D(C 4,C 3,C 2,H 10) -174.26 0.000475 -1.81 -176.07 + 59. D(C 4,C 3,C 2,H 9) -57.91 0.000276 -1.48 -59.38 + 60. D(H 11,C 3,C 2,C 1) -56.66 0.000454 -1.92 -58.58 + 61. D(C 4,C 3,C 2,C 1) 61.82 -0.000030 -1.41 60.41 + 62. D(H 11,C 3,C 2,H 10) 67.25 0.000959 -2.31 64.94 + 63. D(H 11,C 3,C 2,H 9) -176.39 0.000760 -1.98 -178.38 + 64. D(H 13,C 4,C 3,H 11) -170.65 -0.000696 3.14 -167.51 + 65. D(H 13,C 4,C 3,C 2) 70.40 -0.000431 2.86 73.27 + 66. D(C 5,C 4,C 3,H 12) -174.38 -0.000595 2.85 -171.53 + 67. D(C 5,C 4,C 3,H 11) 68.91 -0.000110 2.60 71.52 + 68. D(H 13,C 4,C 3,H 12) -53.94 -0.001182 3.39 -50.55 + 69. D(C 5,C 4,C 3,C 2) -50.03 0.000156 2.32 -47.71 + 70. D(C 0,C 5,C 4,H 14) 142.80 0.000463 -1.75 141.05 + 71. D(C 0,C 5,C 4,H 13) -101.83 0.000271 -1.75 -103.58 + 72. D(C 0,C 5,C 4,C 3) 19.14 -0.000147 -1.33 17.81 + 73. D(H 15,C 5,C 0,H 6) 1.57 -0.000056 -0.10 1.47 + 74. D(H 15,C 5,C 0,C 1) -178.93 -0.000182 0.14 -178.79 + 75. D(C 4,C 5,C 0,H 6) -177.53 0.000118 -0.77 -178.29 + 76. D(H 15,C 5,C 4,C 3) -159.96 0.000031 -1.99 -161.95 + 77. D(C 4,C 5,C 0,C 1) 1.97 -0.000008 -0.52 1.45 + 78. D(H 15,C 5,C 4,H 13) 79.07 0.000450 -2.41 76.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.002 %) +Internal coordinates : 0.000 s ( 1.344 %) +B/P matrices and projection : 0.001 s (31.929 %) +Hessian update/contruction : 0.000 s ( 7.880 %) +Making the step : 0.000 s ( 8.722 %) +Converting the step to Cartesian: 0.000 s ( 0.911 %) +Storing new data : 0.000 s ( 0.478 %) +Checking convergence : 0.000 s ( 0.592 %) +Final printing : 0.002 s (47.119 %) +Total time : 0.004 s + +Time for energy+gradient : 4.097 s +Time for complete geometry iter : 4.669 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.693138 1.339750 -0.371395 + C -1.489146 0.066793 -0.240928 + C -0.688592 -1.068542 0.418188 + C 0.765171 -1.092329 -0.082940 + C 1.476477 0.230320 0.247591 + C 0.633236 1.420912 -0.139668 + H -1.245592 2.244689 -0.679035 + H -1.850790 -0.242726 -1.250183 + H -2.418534 0.270181 0.336539 + H -0.684660 -0.909908 1.519853 + H -1.186469 -2.044854 0.246153 + H 0.760674 -1.221362 -1.188670 + H 1.322582 -1.952483 0.340616 + H 1.696313 0.278585 1.340685 + H 2.464114 0.283768 -0.258509 + H 1.138354 2.397207 -0.238299 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.309842 2.531760 -0.701835 + 1 C 6.0000 0 12.011 -2.814079 0.126220 -0.455287 + 2 C 6.0000 0 12.011 -1.301251 -2.019253 0.790262 + 3 C 6.0000 0 12.011 1.445963 -2.064202 -0.156733 + 4 C 6.0000 0 12.011 2.790138 0.435242 0.467879 + 5 C 6.0000 0 12.011 1.196643 2.685134 -0.263934 + 6 H 1.0000 0 1.008 -2.353828 4.241848 -1.283190 + 7 H 1.0000 0 1.008 -3.497486 -0.458685 -2.362504 + 8 H 1.0000 0 1.008 -4.570367 0.510569 0.635967 + 9 H 1.0000 0 1.008 -1.293821 -1.719477 2.872106 + 10 H 1.0000 0 1.008 -2.242102 -3.864213 0.465161 + 11 H 1.0000 0 1.008 1.437466 -2.308040 -2.246260 + 12 H 1.0000 0 1.008 2.499318 -3.689658 0.643671 + 13 H 1.0000 0 1.008 3.205568 0.526449 2.533528 + 14 H 1.0000 0 1.008 4.656501 0.536243 -0.488511 + 15 H 1.0000 0 1.008 2.151178 4.530064 -0.450320 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507007004113 0.00000000 0.00000000 + C 2 1 0 1.537630168800 112.69328458 0.00000000 + C 3 2 1 1.537895381971 111.33990021 319.64468010 + C 4 3 2 1.537728221881 110.72725482 60.35352263 + C 1 2 3 1.348908475361 123.73361480 10.08071334 + H 1 2 3 1.103975897639 116.88506342 189.83232999 + H 2 1 3 1.115878413697 109.09776474 236.76198024 + H 2 1 3 1.112922360875 109.36888780 123.09525149 + H 3 2 1 1.113034480656 108.71630131 79.42497962 + H 3 2 1 1.109351593556 110.46763292 195.69383679 + H 4 3 2 1.113242418871 108.76145158 301.38652518 + H 4 3 2 1.109041396457 111.26362672 183.83812859 + H 5 4 3 1.116025360513 109.80658624 73.25349897 + H 5 4 3 1.111044584217 110.77232359 189.50891585 + H 6 1 2 1.103641566128 119.20335383 181.21470273 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.847830519675 0.00000000 0.00000000 + C 2 1 0 2.905699914287 112.69328458 0.00000000 + C 3 2 1 2.906201094547 111.33990021 319.64468010 + C 4 3 2 2.905885207757 110.72725482 60.35352263 + C 1 2 3 2.549067598158 123.73361480 10.08071334 + H 1 2 3 2.086212104988 116.88506342 189.83232999 + H 2 1 3 2.108704600643 109.09776474 236.76198024 + H 2 1 3 2.103118470371 109.36888780 123.09525149 + H 3 2 1 2.103330346052 108.71630131 79.42497962 + H 3 2 1 2.096370698050 110.46763292 195.69383679 + H 4 3 2 2.103723292330 108.76145158 301.38652518 + H 4 3 2 2.095784510485 111.26362672 183.83812859 + H 5 4 3 2.108982289880 109.80658624 73.25349897 + H 5 4 3 2.099569986746 110.77232359 189.50891585 + H 6 1 2 2.085580309993 119.20335383 181.21470273 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5924 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.290864718598 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.084e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68101 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.3 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: 18.1 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: 8.7 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 -234.1488193510567726 0.00e+00 4.24e-04 2.73e-03 1.02e-02 0.700 0.1 + 2 -234.1490257613240829 -2.06e-04 3.98e-04 2.48e-03 7.87e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1491853770558578 -1.60e-04 3.15e-04 1.87e-03 5.71e-03 0.700 0.1 + 4 -234.1492988426942929 -1.13e-04 7.85e-04 4.50e-03 4.06e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1495649060129836 -2.66e-04 3.75e-05 1.45e-04 8.27e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1495651054983682 -1.99e-07 3.47e-05 1.21e-04 5.97e-05 0.1 + 7 -234.1495651455356892 -4.00e-08 1.46e-05 6.98e-05 2.67e-05 0.1 + 8 -234.1495651598581844 -1.43e-08 1.02e-05 4.54e-05 1.43e-05 0.1 + 9 -234.1495651659421355 -6.08e-09 4.94e-06 4.69e-05 1.40e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14956516325304 Eh -6371.53359 eV + +Components: +Nuclear Repulsion : 235.29086471859790 Eh 6402.58993 eV +Electronic Energy : -469.44042988185095 Eh -12774.12352 eV +One Electron Energy: -780.20314084455674 Eh -21230.40680 eV +Two Electron Energy: 310.76271096270580 Eh 8456.28327 eV + +Virial components: +Potential Energy : -465.34960646578759 Eh -12662.80656 eV +Kinetic Energy : 231.20004130253452 Eh 6291.27297 eV +Virial Ratio : 2.01275745386593 + +DFT components: +N(Alpha) : 23.000005869737 electrons +N(Beta) : 23.000005869737 electrons +N(Total) : 46.000011739474 electrons +E(X) : -34.353065189569 Eh +E(C) : -1.506853569446 Eh +E(XC) : -35.859918759015 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.0840e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6905e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9396e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.2672e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3993e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4107e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013221664 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.162786826885 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000183314 0.000307982 -0.000089765 + 2 C : -0.000355741 -0.000012631 -0.000054118 + 3 C : -0.000163102 -0.000266843 0.000102602 + 4 C : 0.000182334 -0.000271875 -0.000016703 + 5 C : 0.000349821 0.000025983 0.000066231 + 6 C : 0.000169562 0.000328085 -0.000028352 + 7 H : -0.000052406 0.000101259 -0.000030856 + 8 H : -0.000103903 -0.000005771 -0.000043778 + 9 H : -0.000110453 0.000007336 0.000008138 + 10 H : -0.000047309 -0.000072898 0.000054945 + 11 H : -0.000055120 -0.000098985 0.000017096 + 12 H : 0.000052121 -0.000079070 -0.000028247 + 13 H : 0.000061435 -0.000096030 0.000011418 + 14 H : 0.000100074 0.000014532 0.000045877 + 15 H : 0.000109087 0.000010740 -0.000004556 + 16 H : 0.000046915 0.000108186 -0.000009931 + +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 ... 0.0009330284 +RMS gradient ... 0.0001346710 +MAX gradient ... 0.0003557412 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000467300 -0.000098843 0.000464394 + 2 C : -0.000022272 0.000413280 0.000434215 + 3 C : -0.001658699 -0.001148537 -0.000990797 + 4 C : 0.001593192 -0.002345474 0.000883427 + 5 C : 0.002726870 0.000639362 0.000034503 + 6 C : -0.000347916 0.000027135 -0.000421426 + 7 H : -0.000246686 -0.000206946 -0.000245140 + 8 H : -0.000477370 0.000138847 0.000184159 + 9 H : -0.000084135 0.000310284 0.000001820 + 10 H : -0.000312060 0.000482491 0.000001935 + 11 H : -0.000049555 0.000113006 0.000308277 + 12 H : -0.000400445 0.001123369 -0.000283891 + 13 H : 0.000311612 0.000323119 -0.000330169 + 14 H : -0.001159027 0.000043230 0.000277246 + 15 H : -0.000242853 0.000184714 -0.000110285 + 16 H : -0.000097954 0.000000964 -0.000208268 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000800915 0.0000339885 0.0000731991 + +Norm of the Cartesian gradient ... 0.0052156741 +RMS gradient ... 0.0007528177 +MAX gradient ... 0.0027268698 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.508 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.019 sec ( 3.7%) +RI-J Coulomb gradient .... 0.114 sec ( 22.5%) +XC gradient .... 0.333 sec ( 65.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.162786827 Eh +Current gradient norm .... 0.005215674 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.967058934 +Lowest eigenvalues of augmented Hessian: + -0.000324642 0.002934895 0.006729826 0.025231148 0.029584669 +Length of the computed step .... 0.263223445 +The final length of the internal step .... 0.263223445 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0298041861 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0475338451 RMS(Int)= 0.0297767241 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000173568 +Previously predicted energy change .... -0.000237978 +Actually observed energy change .... -0.000320537 +Ratio of predicted to observed change .... 1.346921328 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003205373 0.0000050000 NO + RMS gradient 0.0004010780 0.0001000000 NO + MAX gradient 0.0021310149 0.0003000000 NO + RMS step 0.0298041861 0.0020000000 NO + MAX step 0.0696385085 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 0.60 + Max(Dihed) 3.99 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) 1.5070 -0.000206 0.0003 1.5073 + 2. B(C 2,C 1) 1.5376 0.000266 -0.0018 1.5358 + 3. B(C 3,C 2) 1.5379 0.002131 -0.0012 1.5367 + 4. B(C 4,C 3) 1.5377 0.001240 -0.0009 1.5368 + 5. B(C 5,C 4) 1.5095 0.000477 -0.0016 1.5079 + 6. B(C 5,C 0) 1.3489 -0.000008 -0.0007 1.3482 + 7. B(H 6,C 0) 1.1040 0.000022 -0.0001 1.1039 + 8. B(H 7,C 1) 1.1159 -0.000050 0.0006 1.1165 + 9. B(H 8,C 1) 1.1129 0.000128 -0.0008 1.1121 + 10. B(H 9,C 2) 1.1130 0.000071 0.0003 1.1133 + 11. B(H 10,C 2) 1.1094 -0.000126 0.0002 1.1096 + 12. B(H 11,C 3) 1.1132 0.000152 -0.0000 1.1132 + 13. B(H 12,C 3) 1.1090 -0.000219 0.0003 1.1093 + 14. B(H 13,C 4) 1.1160 0.000045 0.0001 1.1161 + 15. B(H 14,C 4) 1.1110 -0.000157 0.0004 1.1115 + 16. B(H 15,C 5) 1.1036 -0.000025 0.0002 1.1038 + 17. A(C 1,C 0,C 5) 123.73 0.000554 -0.15 123.58 + 18. A(C 1,C 0,H 6) 116.89 -0.000619 0.19 117.08 + 19. A(C 5,C 0,H 6) 119.38 0.000065 -0.03 119.35 + 20. A(C 0,C 1,H 8) 109.37 -0.000039 0.41 109.78 + 21. A(C 0,C 1,C 2) 112.69 -0.000078 -0.11 112.59 + 22. A(C 2,C 1,H 8) 110.32 0.000282 0.06 110.38 + 23. A(C 0,C 1,H 7) 109.10 -0.000112 -0.16 108.94 + 24. A(H 7,C 1,H 8) 104.44 -0.000198 0.23 104.67 + 25. A(C 2,C 1,H 7) 110.59 0.000133 -0.40 110.19 + 26. A(C 3,C 2,H 9) 108.75 -0.000041 0.03 108.78 + 27. A(C 1,C 2,H 9) 108.72 -0.000509 0.13 108.84 + 28. A(C 1,C 2,C 3) 111.34 0.000103 0.13 111.47 + 29. A(H 9,C 2,H 10) 106.29 -0.000024 0.24 106.53 + 30. A(C 3,C 2,H 10) 111.11 0.000434 -0.33 110.78 + 31. A(C 1,C 2,H 10) 110.47 0.000008 -0.21 110.26 + 32. A(C 2,C 3,C 4) 110.73 -0.000031 0.33 111.05 + 33. A(H 11,C 3,H 12) 106.95 0.000296 -0.12 106.82 + 34. A(C 4,C 3,H 12) 110.64 -0.000187 -0.45 110.19 + 35. A(C 2,C 3,H 12) 111.26 0.000519 -0.34 110.92 + 36. A(C 4,C 3,H 11) 108.36 -0.000400 0.40 108.76 + 37. A(C 2,C 3,H 11) 108.76 -0.000213 0.16 108.92 + 38. A(H 13,C 4,H 14) 105.60 0.000523 -0.28 105.32 + 39. A(C 3,C 4,H 14) 110.77 0.000257 -0.28 110.49 + 40. A(C 5,C 4,H 13) 109.10 -0.000120 -0.09 109.01 + 41. A(C 3,C 4,H 13) 109.81 0.000008 0.15 109.95 + 42. A(C 5,C 4,H 14) 109.99 -0.000183 -0.14 109.84 + 43. A(C 3,C 4,C 5) 111.40 -0.000439 0.60 112.00 + 44. A(C 4,C 5,H 15) 117.71 -0.000028 -0.27 117.44 + 45. A(C 0,C 5,H 15) 119.20 -0.000309 0.03 119.23 + 46. A(C 0,C 5,C 4) 123.09 0.000338 0.25 123.34 + 47. D(H 7,C 1,C 0,C 5) -113.16 -0.000183 3.97 -109.18 + 48. D(H 7,C 1,C 0,H 6) 66.59 -0.000231 3.99 70.58 + 49. D(C 2,C 1,C 0,H 6) -170.17 -0.000196 3.27 -166.90 + 50. D(H 8,C 1,C 0,C 5) 133.18 0.000133 3.56 136.73 + 51. D(C 2,C 1,C 0,C 5) 10.08 -0.000148 3.25 13.33 + 52. D(C 3,C 2,C 1,H 7) 82.05 0.000425 -3.66 78.39 + 53. D(C 3,C 2,C 1,C 0) -40.36 0.000529 -3.08 -43.43 + 54. D(H 9,C 2,C 1,H 8) -43.14 0.000111 -3.29 -46.42 + 55. D(H 9,C 2,C 1,H 7) -158.17 0.000109 -3.37 -161.54 + 56. D(H 9,C 2,C 1,C 0) 79.42 0.000213 -2.79 76.64 + 57. D(C 3,C 2,C 1,H 8) -162.92 0.000428 -3.58 -166.49 + 58. D(C 4,C 3,C 2,H 10) -176.06 -0.000111 -0.11 -176.17 + 59. D(C 4,C 3,C 2,H 9) -59.41 0.000084 -0.01 -59.42 + 60. D(H 11,C 3,C 2,C 1) -58.61 0.000131 -0.56 -59.18 + 61. D(C 4,C 3,C 2,C 1) 60.35 -0.000510 0.34 60.69 + 62. D(H 11,C 3,C 2,H 10) 64.97 0.000530 -1.01 63.96 + 63. D(H 11,C 3,C 2,H 9) -178.38 0.000725 -0.91 -179.28 + 64. D(H 13,C 4,C 3,H 11) -167.54 -0.000561 3.50 -164.04 + 65. D(H 13,C 4,C 3,C 2) 73.25 -0.000035 2.75 76.00 + 66. D(C 5,C 4,C 3,H 12) -171.56 -0.000112 2.91 -168.66 + 67. D(C 5,C 4,C 3,H 11) 71.48 -0.000128 3.10 74.58 + 68. D(H 13,C 4,C 3,H 12) -50.59 -0.000546 3.31 -47.28 + 69. D(C 5,C 4,C 3,C 2) -47.72 0.000398 2.35 -45.37 + 70. D(C 0,C 5,C 4,H 14) 141.03 0.000075 -2.37 138.65 + 71. D(C 0,C 5,C 4,H 13) -103.58 0.000533 -2.83 -106.41 + 72. D(C 0,C 5,C 4,C 3) 17.81 0.000179 -2.32 15.48 + 73. D(H 15,C 5,C 0,H 6) 1.47 0.000075 -0.10 1.37 + 74. D(H 15,C 5,C 0,C 1) -178.79 0.000024 -0.08 -178.87 + 75. D(C 4,C 5,C 0,H 6) -178.29 -0.000061 -0.51 -178.79 + 76. D(H 15,C 5,C 4,C 3) -161.95 0.000045 -2.73 -164.68 + 77. D(C 4,C 5,C 0,C 1) 1.46 -0.000112 -0.49 0.97 + 78. D(H 15,C 5,C 4,H 13) 76.66 0.000399 -3.24 73.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.347 %) +Internal coordinates : 0.000 s ( 0.489 %) +B/P matrices and projection : 0.000 s ( 9.831 %) +Hessian update/contruction : 0.000 s ( 4.650 %) +Making the step : 0.001 s (11.014 %) +Converting the step to Cartesian: 0.000 s ( 1.040 %) +Storing new data : 0.000 s ( 0.469 %) +Checking convergence : 0.000 s ( 0.714 %) +Final printing : 0.004 s (71.426 %) +Total time : 0.005 s + +Time for energy+gradient : 4.322 s +Time for complete geometry iter : 4.966 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.700387 1.346752 -0.350436 + C -1.486339 0.064015 -0.258413 + C -0.692864 -1.057179 0.427077 + C 0.758146 -1.096692 -0.075876 + C 1.477709 0.227373 0.225846 + C 0.627183 1.423042 -0.124637 + H -1.257426 2.260240 -0.622062 + H -1.790811 -0.250315 -1.285592 + H -2.444701 0.244947 0.276026 + H -0.688690 -0.877425 1.525763 + H -1.191862 -2.035599 0.269598 + H 0.756035 -1.262057 -1.176751 + H 1.312077 -1.945550 0.374955 + H 1.746963 0.276847 1.307900 + H 2.444507 0.278578 -0.320136 + H 1.130460 2.403022 -0.193262 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.323539 2.544993 -0.662228 + 1 C 6.0000 0 12.011 -2.808773 0.120971 -0.488330 + 2 C 6.0000 0 12.011 -1.309323 -1.997778 0.807059 + 3 C 6.0000 0 12.011 1.432689 -2.072447 -0.143386 + 4 C 6.0000 0 12.011 2.792465 0.429674 0.426788 + 5 C 6.0000 0 12.011 1.185203 2.689159 -0.235529 + 6 H 1.0000 0 1.008 -2.376191 4.271235 -1.175526 + 7 H 1.0000 0 1.008 -3.384142 -0.473026 -2.429417 + 8 H 1.0000 0 1.008 -4.619815 0.462883 0.521613 + 9 H 1.0000 0 1.008 -1.301436 -1.658094 2.883274 + 10 H 1.0000 0 1.008 -2.252293 -3.846724 0.509467 + 11 H 1.0000 0 1.008 1.428699 -2.384942 -2.223738 + 12 H 1.0000 0 1.008 2.479465 -3.676557 0.708562 + 13 H 1.0000 0 1.008 3.301281 0.523165 2.471574 + 14 H 1.0000 0 1.008 4.619449 0.526436 -0.604970 + 15 H 1.0000 0 1.008 2.136261 4.541053 -0.365213 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507184087550 0.00000000 0.00000000 + C 2 1 0 1.535113688449 112.29189312 0.00000000 + C 3 2 1 1.536214278553 111.14961393 316.65021406 + C 4 3 2 1.536865620082 110.84232276 60.59548518 + C 1 2 3 1.348793871376 123.44811804 13.31570574 + H 1 2 3 1.103872184400 117.14048807 193.06445138 + H 2 1 3 1.116513936660 109.00415156 237.52932677 + H 2 1 3 1.112123500242 109.89213377 123.38191104 + H 3 2 1 1.113300602376 108.94688804 76.63572137 + H 3 2 1 1.109551394811 110.37801061 193.24997239 + H 4 3 2 1.113227562213 109.01374149 300.80937282 + H 4 3 2 1.109345655896 110.99368084 183.43300181 + H 5 4 3 1.116148043130 109.96589999 76.02212056 + H 5 4 3 1.111493868285 110.51806702 191.88717577 + H 6 1 2 1.103793124354 119.24773757 181.10781116 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.848165158874 0.00000000 0.00000000 + C 2 1 0 2.900944455602 112.29189312 0.00000000 + C 3 2 1 2.903024269485 111.14961393 316.65021406 + C 4 3 2 2.904255126594 110.84232276 60.59548518 + C 1 2 3 2.548851028012 123.44811804 13.31570574 + H 1 2 3 2.086016115368 117.14048807 193.06445138 + H 2 1 3 2.109905564993 109.00415156 237.52932677 + H 2 1 3 2.101608842556 109.89213377 123.38191104 + H 3 2 1 2.103833243220 108.94688804 76.63572137 + H 3 2 1 2.096748267704 110.37801061 193.24997239 + H 4 3 2 2.103695217315 109.01374149 300.80937282 + H 4 3 2 2.096359477499 110.99368084 183.43300181 + H 5 4 3 2.109214126427 109.96589999 76.02212056 + H 5 4 3 2.100419010591 110.51806702 191.88717577 + H 6 1 2 2.085866713534 119.24773757 181.10781116 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5927 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.386881026260 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.088e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68097 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1481859179769458 0.00e+00 6.20e-04 4.25e-03 1.47e-02 0.700 0.1 + 2 -234.1486195611793732 -4.34e-04 5.88e-04 3.89e-03 1.13e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -234.1489566050437361 -3.37e-04 4.69e-04 2.95e-03 8.23e-03 0.700 0.1 + 4 -234.1491968369117558 -2.40e-04 1.17e-03 7.09e-03 5.85e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -234.1497600615891201 -5.63e-04 5.66e-05 2.11e-04 1.41e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -234.1497605621426032 -5.01e-07 5.39e-05 2.26e-04 1.03e-04 0.1 + 7 -234.1497607035062742 -1.41e-07 7.37e-06 6.40e-05 1.26e-05 0.1 + 8 -234.1497606972433800 6.26e-09 5.34e-06 4.96e-05 3.53e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14976070561795 Eh -6371.53891 eV + +Components: +Nuclear Repulsion : 235.38688102626031 Eh 6405.20267 eV +Electronic Energy : -469.53664173187826 Eh -12776.74158 eV +One Electron Energy: -780.39389522120973 Eh -21235.59749 eV +Two Electron Energy: 310.85725348933147 Eh 8458.85591 eV + +Virial components: +Potential Energy : -465.35742762084840 Eh -12663.01938 eV +Kinetic Energy : 231.20766691523042 Eh 6291.48047 eV +Virial Ratio : 2.01272489718720 + +DFT components: +N(Alpha) : 22.999999134466 electrons +N(Beta) : 22.999999134466 electrons +N(Total) : 45.999998268931 electrons +E(X) : -34.354922095344 Eh +E(C) : -1.507017353836 Eh +E(XC) : -35.861939449180 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.2629e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.9629e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3437e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4107e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.5266e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.4801e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013225560 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.162986266100 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000185010 0.000309288 -0.000084961 + 2 C : -0.000353672 -0.000014032 -0.000059216 + 3 C : -0.000164094 -0.000264741 0.000103761 + 4 C : 0.000180634 -0.000273791 -0.000014963 + 5 C : 0.000351672 0.000025309 0.000061264 + 6 C : 0.000168000 0.000329224 -0.000024580 + 7 H : -0.000052641 0.000101873 -0.000028482 + 8 H : -0.000102431 -0.000006030 -0.000044903 + 9 H : -0.000110181 0.000006556 0.000006050 + 10 H : -0.000047523 -0.000071367 0.000054755 + 11 H : -0.000055338 -0.000098321 0.000018307 + 12 H : 0.000052158 -0.000081463 -0.000029176 + 13 H : 0.000061022 -0.000095671 0.000012930 + 14 H : 0.000101198 0.000014393 0.000044444 + 15 H : 0.000109418 0.000010446 -0.000007104 + 16 H : 0.000046789 0.000108327 -0.000008124 + +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 ... 0.0009331172 +RMS gradient ... 0.0001346839 +MAX gradient ... 0.0003536725 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000632909 -0.000198456 0.000421386 + 2 C : -0.000052438 0.000298363 0.000814096 + 3 C : -0.001108630 0.000155718 -0.000296227 + 4 C : 0.000618547 -0.001446164 -0.000166867 + 5 C : 0.001632943 0.000241821 0.000218343 + 6 C : -0.000436837 -0.000291746 -0.000525839 + 7 H : -0.000289147 -0.000143915 0.000033934 + 8 H : -0.000095385 0.000050869 -0.000208491 + 9 H : -0.000055213 -0.000144391 -0.000188312 + 10 H : -0.000089547 0.000359163 0.000239949 + 11 H : 0.000063892 0.000115990 -0.000104419 + 12 H : -0.000061397 0.000521062 -0.000388732 + 13 H : 0.000246316 0.000452813 0.000149004 + 14 H : -0.000713692 0.000020861 0.000323876 + 15 H : -0.000303318 0.000013266 -0.000198846 + 16 H : 0.000010998 -0.000005254 -0.000122856 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000714279 0.0000556444 0.0000634795 + +Norm of the Cartesian gradient ... 0.0032340384 +RMS gradient ... 0.0004667932 +MAX gradient ... 0.0016329432 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.429 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.014 sec ( 3.2%) +RI-J Coulomb gradient .... 0.092 sec ( 21.4%) +XC gradient .... 0.283 sec ( 66.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.162986266 Eh +Current gradient norm .... 0.003234038 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996545640 +Lowest eigenvalues of augmented Hessian: + -0.000053602 0.003004979 0.005591802 0.025061062 0.029562407 +Length of the computed step .... 0.083334762 +The final length of the internal step .... 0.083334762 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0094358037 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0136430573 RMS(Int)= 0.7096103152 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000026987 +Previously predicted energy change .... -0.000173568 +Actually observed energy change .... -0.000199439 +Ratio of predicted to observed change .... 1.149058163 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001994392 0.0000050000 NO + RMS gradient 0.0002538902 0.0001000000 NO + MAX gradient 0.0011501300 0.0003000000 NO + RMS step 0.0094358037 0.0020000000 NO + MAX step 0.0287541170 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0021 Max(Angles) 0.31 + Max(Dihed) 1.65 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) 1.5072 -0.000343 0.0006 1.5077 + 2. B(C 2,C 1) 1.5351 -0.000403 0.0001 1.5352 + 3. B(C 3,C 2) 1.5362 0.001150 -0.0021 1.5341 + 4. B(C 4,C 3) 1.5369 0.000336 -0.0008 1.5360 + 5. B(C 5,C 4) 1.5086 0.000109 -0.0005 1.5081 + 6. B(C 5,C 0) 1.3488 -0.000234 0.0002 1.3490 + 7. B(H 6,C 0) 1.1039 0.000018 -0.0001 1.1038 + 8. B(H 7,C 1) 1.1165 0.000204 -0.0003 1.1162 + 9. B(H 8,C 1) 1.1121 -0.000067 -0.0000 1.1121 + 10. B(H 9,C 2) 1.1133 0.000295 -0.0005 1.1128 + 11. B(H 10,C 2) 1.1096 -0.000117 0.0004 1.1099 + 12. B(H 11,C 3) 1.1132 0.000305 -0.0006 1.1127 + 13. B(H 12,C 3) 1.1093 -0.000162 0.0005 1.1098 + 14. B(H 13,C 4) 1.1161 0.000143 -0.0002 1.1159 + 15. B(H 14,C 4) 1.1115 -0.000166 0.0005 1.1120 + 16. B(H 15,C 5) 1.1038 0.000008 -0.0000 1.1038 + 17. A(C 1,C 0,C 5) 123.45 0.000315 -0.12 123.33 + 18. A(C 1,C 0,H 6) 117.14 -0.000489 0.15 117.29 + 19. A(C 5,C 0,H 6) 119.41 0.000174 -0.03 119.38 + 20. A(C 0,C 1,H 8) 109.89 0.000255 0.01 109.90 + 21. A(C 0,C 1,C 2) 112.29 -0.000175 -0.05 112.24 + 22. A(C 2,C 1,H 8) 110.47 0.000060 -0.02 110.45 + 23. A(C 0,C 1,H 7) 109.00 -0.000141 0.05 109.05 + 24. A(H 7,C 1,H 8) 104.65 -0.000127 0.09 104.74 + 25. A(C 2,C 1,H 7) 110.25 0.000132 -0.06 110.19 + 26. A(C 3,C 2,H 9) 108.89 0.000002 0.09 108.98 + 27. A(C 1,C 2,H 9) 108.95 -0.000269 0.20 109.15 + 28. A(C 1,C 2,C 3) 111.15 0.000253 -0.03 111.12 + 29. A(H 9,C 2,H 10) 106.51 0.000175 -0.05 106.46 + 30. A(C 3,C 2,H 10) 110.83 -0.000077 -0.14 110.70 + 31. A(C 1,C 2,H 10) 110.38 -0.000093 -0.05 110.33 + 32. A(C 2,C 3,C 4) 110.84 -0.000175 0.13 110.98 + 33. A(H 11,C 3,H 12) 106.81 0.000447 -0.26 106.55 + 34. A(C 4,C 3,H 12) 110.22 -0.000620 -0.02 110.20 + 35. A(C 2,C 3,H 12) 110.99 0.000435 -0.22 110.78 + 36. A(C 4,C 3,H 11) 108.85 -0.000189 0.27 109.11 + 37. A(C 2,C 3,H 11) 109.01 0.000120 0.09 109.10 + 38. A(H 13,C 4,H 14) 105.33 0.000547 -0.31 105.02 + 39. A(C 3,C 4,H 14) 110.52 -0.000020 -0.11 110.41 + 40. A(C 5,C 4,H 13) 109.03 -0.000143 0.09 109.13 + 41. A(C 3,C 4,H 13) 109.97 0.000114 0.12 110.08 + 42. A(C 5,C 4,H 14) 109.86 -0.000138 -0.04 109.82 + 43. A(C 3,C 4,C 5) 111.92 -0.000311 0.23 112.14 + 44. A(C 4,C 5,H 15) 117.46 -0.000110 -0.05 117.41 + 45. A(C 0,C 5,H 15) 119.25 -0.000142 0.04 119.29 + 46. A(C 0,C 5,C 4) 123.30 0.000251 0.01 123.31 + 47. D(H 7,C 1,C 0,C 5) -109.15 0.000020 0.53 -108.62 + 48. D(H 7,C 1,C 0,H 6) 70.59 0.000010 0.78 71.37 + 49. D(C 2,C 1,C 0,H 6) -166.94 -0.000039 0.70 -166.23 + 50. D(H 8,C 1,C 0,C 5) 136.70 0.000111 0.40 137.10 + 51. D(C 2,C 1,C 0,C 5) 13.32 -0.000029 0.46 13.78 + 52. D(C 3,C 2,C 1,H 7) 78.41 0.000003 -0.49 77.92 + 53. D(C 3,C 2,C 1,C 0) -43.35 0.000210 -0.49 -43.84 + 54. D(H 9,C 2,C 1,H 8) -46.42 -0.000054 -0.24 -46.66 + 55. D(H 9,C 2,C 1,H 7) -161.60 -0.000011 -0.28 -161.88 + 56. D(H 9,C 2,C 1,C 0) 76.64 0.000196 -0.28 76.36 + 57. D(C 3,C 2,C 1,H 8) -166.41 -0.000040 -0.45 -166.86 + 58. D(C 4,C 3,C 2,H 10) -176.26 -0.000131 -0.41 -176.68 + 59. D(C 4,C 3,C 2,H 9) -59.43 0.000040 -0.50 -59.92 + 60. D(H 11,C 3,C 2,C 1) -59.19 0.000129 -0.67 -59.86 + 61. D(C 4,C 3,C 2,C 1) 60.60 -0.000136 -0.23 60.36 + 62. D(H 11,C 3,C 2,H 10) 63.95 0.000134 -0.85 63.10 + 63. D(H 11,C 3,C 2,H 9) -179.21 0.000304 -0.93 -180.15 + 64. D(H 13,C 4,C 3,H 11) -164.09 -0.000206 1.65 -162.44 + 65. D(H 13,C 4,C 3,C 2) 76.02 -0.000127 1.30 77.32 + 66. D(C 5,C 4,C 3,H 12) -168.60 0.000182 1.11 -167.50 + 67. D(C 5,C 4,C 3,H 11) 74.57 0.000105 1.29 75.86 + 68. D(H 13,C 4,C 3,H 12) -47.26 -0.000129 1.46 -45.80 + 69. D(C 5,C 4,C 3,C 2) -45.32 0.000184 0.94 -44.38 + 70. D(C 0,C 5,C 4,H 14) 138.63 -0.000054 -1.05 137.58 + 71. D(C 0,C 5,C 4,H 13) -106.41 0.000445 -1.40 -107.81 + 72. D(C 0,C 5,C 4,C 3) 15.47 0.000287 -1.04 14.43 + 73. D(H 15,C 5,C 0,H 6) 1.36 0.000044 -0.08 1.29 + 74. D(H 15,C 5,C 0,C 1) -178.89 0.000033 0.17 -178.72 + 75. D(C 4,C 5,C 0,H 6) -178.81 -0.000171 0.07 -178.75 + 76. D(H 15,C 5,C 4,C 3) -164.70 0.000075 -0.90 -165.60 + 77. D(C 4,C 5,C 0,C 1) 0.93 -0.000183 0.32 1.25 + 78. D(H 15,C 5,C 4,H 13) 73.42 0.000234 -1.26 72.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.951 %) +Internal coordinates : 0.000 s ( 1.327 %) +B/P matrices and projection : 0.001 s (31.291 %) +Hessian update/contruction : 0.001 s (11.300 %) +Making the step : 0.001 s (31.269 %) +Converting the step to Cartesian: 0.000 s ( 2.256 %) +Storing new data : 0.000 s ( 0.752 %) +Checking convergence : 0.000 s ( 0.951 %) +Final printing : 0.001 s (19.836 %) +Total time : 0.005 s + +Time for energy+gradient : 4.119 s +Time for complete geometry iter : 4.781 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.702395 1.349530 -0.347469 + C -1.485642 0.063973 -0.263395 + C -0.693881 -1.055061 0.427748 + C 0.756150 -1.096896 -0.071642 + C 1.477007 0.227865 0.219532 + C 0.624905 1.425331 -0.118775 + H -1.259545 2.265267 -0.610832 + H -1.779865 -0.251537 -1.292862 + H -2.448474 0.241285 0.264102 + H -0.693208 -0.876291 1.526066 + H -1.191762 -2.034238 0.268929 + H 0.758112 -1.278511 -1.169373 + H 1.307190 -1.942582 0.389752 + H 1.766894 0.277638 1.296016 + H 2.436761 0.278098 -0.339780 + H 1.127753 2.406129 -0.178018 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.327334 2.550243 -0.656621 + 1 C 6.0000 0 12.011 -2.807456 0.120891 -0.497745 + 2 C 6.0000 0 12.011 -1.311245 -1.993777 0.808327 + 3 C 6.0000 0 12.011 1.428917 -2.072834 -0.135384 + 4 C 6.0000 0 12.011 2.791139 0.430603 0.414856 + 5 C 6.0000 0 12.011 1.180900 2.693485 -0.224453 + 6 H 1.0000 0 1.008 -2.380195 4.280735 -1.154304 + 7 H 1.0000 0 1.008 -3.363458 -0.475335 -2.443156 + 8 H 1.0000 0 1.008 -4.626946 0.455962 0.499081 + 9 H 1.0000 0 1.008 -1.309973 -1.655949 2.883848 + 10 H 1.0000 0 1.008 -2.252104 -3.844153 0.508203 + 11 H 1.0000 0 1.008 1.432624 -2.416036 -2.209794 + 12 H 1.0000 0 1.008 2.470232 -3.670948 0.736525 + 13 H 1.0000 0 1.008 3.338946 0.524660 2.449115 + 14 H 1.0000 0 1.008 4.604811 0.525528 -0.642092 + 15 H 1.0000 0 1.008 2.131144 4.546925 -0.336405 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507714296715 0.00000000 0.00000000 + C 2 1 0 1.535187686902 112.25310063 0.00000000 + C 3 2 1 1.534187344471 111.14836666 316.15327553 + C 4 3 2 1.536037136969 110.99777619 60.36344927 + C 1 2 3 1.348989316207 123.33945422 13.78175489 + H 1 2 3 1.103789196295 117.28854463 193.77577069 + H 2 1 3 1.116206190694 109.05756176 237.59709551 + H 2 1 3 1.112087976234 109.89352625 123.31972428 + H 3 2 1 1.112772435808 109.12082789 76.35399763 + H 3 2 1 1.109908396720 110.32197116 192.97366377 + H 4 3 2 1.112654252495 109.10251382 300.12749440 + H 4 3 2 1.109826292609 110.77677403 183.13479819 + H 5 4 3 1.115943125320 110.07408901 77.30611107 + H 5 4 3 1.111971994045 110.40580000 192.78263849 + H 6 1 2 1.103779988597 119.27978931 181.27926923 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849167108989 0.00000000 0.00000000 + C 2 1 0 2.901084292413 112.25310063 0.00000000 + C 3 2 1 2.899193919179 111.14836666 316.15327553 + C 4 3 2 2.902689520403 110.99777619 60.36344927 + C 1 2 3 2.549220365218 123.33945422 13.78175489 + H 1 2 3 2.085859290578 117.28854463 193.77577069 + H 2 1 3 2.109324009399 109.05756176 237.59709551 + H 2 1 3 2.101541711909 109.89352625 123.31972428 + H 3 2 1 2.102835153054 109.12082789 76.35399763 + H 3 2 1 2.097422903540 110.32197116 192.97366377 + H 4 3 2 2.102611818958 109.10251382 300.12749440 + H 4 3 2 2.097267749257 110.77677403 183.13479819 + H 5 4 3 2.108826887886 110.07408901 77.30611107 + H 5 4 3 2.101322537335 110.40580000 192.78263849 + H 6 1 2 2.085841890551 119.27978931 181.27926923 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5927 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.393303696440 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.081e-03 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 68099 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.3 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: 18.1 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: 8.7 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 -234.1496638235739454 0.00e+00 1.89e-04 1.47e-03 4.97e-03 0.700 0.1 + 2 -234.1497002778637864 -3.65e-05 1.78e-04 1.34e-03 3.84e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -234.1497285500105079 -2.83e-05 4.68e-04 3.37e-03 2.79e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -234.1497956416990007 -6.71e-05 7.02e-05 2.77e-04 1.19e-04 0.1 + 5 -234.1497957523220350 -1.11e-07 4.16e-05 3.02e-04 1.39e-04 0.1 + 6 -234.1497958396535921 -8.73e-08 3.35e-05 2.00e-04 1.09e-04 0.1 + 7 -234.1497958937763144 -5.41e-08 1.67e-05 1.17e-04 3.41e-05 0.1 + 8 -234.1497959158161564 -2.20e-08 1.28e-05 4.65e-05 1.71e-05 0.1 + 9 -234.1497959299815363 -1.42e-08 2.83e-06 1.03e-05 4.35e-06 0.1 + 10 -234.1497959291332620 8.48e-10 1.21e-06 6.24e-06 2.24e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14979592947262 Eh -6371.53987 eV + +Components: +Nuclear Repulsion : 235.39330369644026 Eh 6405.37744 eV +Electronic Energy : -469.54309962591287 Eh -12776.91731 eV +One Electron Energy: -780.40596674503865 Eh -21235.92597 eV +Two Electron Energy: 310.86286711912578 Eh 8459.00866 eV + +Virial components: +Potential Energy : -465.36093489519408 Eh -12663.11482 eV +Kinetic Energy : 231.21113896572149 Eh 6291.57495 eV +Virial Ratio : 2.01270984164905 + +DFT components: +N(Alpha) : 22.999997560376 electrons +N(Beta) : 22.999997560376 electrons +N(Total) : 45.999995120752 electrons +E(X) : -34.355845817719 Eh +E(C) : -1.507077962043 Eh +E(XC) : -35.862923779762 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.4827e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.2383e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2114e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7897e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2413e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0575e-06 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: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013222629 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.163018558109 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000185525 0.000310050 -0.000084181 + 2 C : -0.000353214 -0.000014209 -0.000060282 + 3 C : -0.000164571 -0.000264947 0.000103584 + 4 C : 0.000180401 -0.000274631 -0.000013828 + 5 C : 0.000352321 0.000025410 0.000059533 + 6 C : 0.000167561 0.000330090 -0.000023357 + 7 H : -0.000052598 0.000101949 -0.000027991 + 8 H : -0.000102179 -0.000006082 -0.000045329 + 9 H : -0.000110076 0.000006455 0.000005552 + 10 H : -0.000047711 -0.000071314 0.000055041 + 11 H : -0.000055199 -0.000098098 0.000018336 + 12 H : 0.000052279 -0.000082393 -0.000029545 + 13 H : 0.000060722 -0.000095475 0.000013622 + 14 H : 0.000101651 0.000014482 0.000044205 + 15 H : 0.000109478 0.000010428 -0.000007880 + 16 H : 0.000046658 0.000108286 -0.000007480 + +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 ... 0.0009340025 +RMS gradient ... 0.0001348117 +MAX gradient ... 0.0003532143 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000362316 0.000025441 0.000074578 + 2 C : -0.000099801 0.000010934 0.000458045 + 3 C : -0.000150494 0.000546802 0.000165074 + 4 C : -0.000150368 -0.000398478 -0.000522512 + 5 C : 0.000580830 0.000020702 0.000245042 + 6 C : -0.000216113 -0.000140228 -0.000239970 + 7 H : -0.000156657 -0.000069969 0.000080704 + 8 H : 0.000016480 0.000073124 -0.000093600 + 9 H : -0.000033160 -0.000178264 -0.000099493 + 10 H : -0.000030709 0.000017589 0.000003681 + 11 H : 0.000082831 -0.000057336 -0.000191692 + 12 H : 0.000091172 0.000105167 0.000007426 + 13 H : 0.000117311 0.000166291 0.000232186 + 14 H : -0.000313999 -0.000030269 0.000077618 + 15 H : -0.000116279 -0.000076233 -0.000118732 + 16 H : 0.000016641 -0.000015274 -0.000078354 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000672370 0.0000703247 0.0000401644 + +Norm of the Cartesian gradient ... 0.0014436404 +RMS gradient ... 0.0002083715 +MAX gradient ... 0.0005808299 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.401 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 4.9%) +RI-J Coulomb gradient .... 0.095 sec ( 23.8%) +XC gradient .... 0.245 sec ( 61.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.163018558 Eh +Current gradient norm .... 0.001443640 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999594728 +Lowest eigenvalues of augmented Hessian: + -0.000010107 0.002804005 0.005821441 0.022678449 0.029532362 +Length of the computed step .... 0.028478729 +The final length of the internal step .... 0.028478729 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0032245811 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0051264278 RMS(Int)= 0.0032234392 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005057 +Previously predicted energy change .... -0.000026987 +Actually observed energy change .... -0.000032292 +Ratio of predicted to observed change .... 1.196572634 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000322920 0.0000050000 NO + RMS gradient 0.0001161360 0.0001000000 NO + MAX gradient 0.0003762220 0.0003000000 NO + RMS step 0.0032245811 0.0020000000 NO + MAX step 0.0108344053 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.15 + Max(Dihed) 0.62 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) 1.5077 -0.000064 0.0002 1.5080 + 2. B(C 2,C 1) 1.5352 -0.000281 0.0002 1.5354 + 3. B(C 3,C 2) 1.5342 0.000127 -0.0006 1.5336 + 4. B(C 4,C 3) 1.5360 -0.000072 -0.0001 1.5359 + 5. B(C 5,C 4) 1.5081 0.000066 -0.0001 1.5080 + 6. B(C 5,C 0) 1.3490 -0.000112 0.0001 1.3491 + 7. B(H 6,C 0) 1.1038 0.000002 -0.0000 1.1038 + 8. B(H 7,C 1) 1.1162 0.000062 -0.0001 1.1161 + 9. B(H 8,C 1) 1.1121 -0.000048 0.0001 1.1122 + 10. B(H 9,C 2) 1.1128 0.000007 -0.0000 1.1127 + 11. B(H 10,C 2) 1.1099 0.000041 -0.0000 1.1099 + 12. B(H 11,C 3) 1.1127 -0.000026 0.0000 1.1127 + 13. B(H 12,C 3) 1.1098 0.000029 0.0000 1.1099 + 14. B(H 13,C 4) 1.1159 -0.000007 0.0000 1.1160 + 15. B(H 14,C 4) 1.1120 -0.000045 0.0002 1.1121 + 16. B(H 15,C 5) 1.1038 -0.000002 -0.0000 1.1038 + 17. A(C 1,C 0,C 5) 123.34 0.000043 -0.03 123.31 + 18. A(C 1,C 0,H 6) 117.29 -0.000192 0.07 117.36 + 19. A(C 5,C 0,H 6) 119.37 0.000149 -0.04 119.33 + 20. A(C 0,C 1,H 8) 109.89 0.000216 -0.07 109.82 + 21. A(C 0,C 1,C 2) 112.25 -0.000091 -0.01 112.24 + 22. A(C 2,C 1,H 8) 110.44 -0.000031 -0.00 110.44 + 23. A(C 0,C 1,H 7) 109.06 -0.000118 0.06 109.12 + 24. A(H 7,C 1,H 8) 104.73 -0.000055 0.04 104.77 + 25. A(C 2,C 1,H 7) 110.19 0.000082 -0.01 110.18 + 26. A(C 3,C 2,H 9) 108.97 0.000005 0.00 108.97 + 27. A(C 1,C 2,H 9) 109.12 -0.000050 0.02 109.14 + 28. A(C 1,C 2,C 3) 111.15 0.000187 -0.05 111.10 + 29. A(H 9,C 2,H 10) 106.45 0.000154 -0.04 106.41 + 30. A(C 3,C 2,H 10) 110.69 -0.000283 0.06 110.75 + 31. A(C 1,C 2,H 10) 110.32 -0.000013 0.01 110.34 + 32. A(C 2,C 3,C 4) 111.00 -0.000080 0.03 111.03 + 33. A(H 11,C 3,H 12) 106.55 0.000249 -0.12 106.43 + 34. A(C 4,C 3,H 12) 110.20 -0.000376 0.09 110.30 + 35. A(C 2,C 3,H 12) 110.78 0.000129 -0.01 110.77 + 36. A(C 4,C 3,H 11) 109.08 -0.000079 0.04 109.13 + 37. A(C 2,C 3,H 11) 109.10 0.000174 -0.05 109.05 + 38. A(H 13,C 4,H 14) 105.01 0.000258 -0.15 104.86 + 39. A(C 3,C 4,H 14) 110.41 -0.000124 0.01 110.41 + 40. A(C 5,C 4,H 13) 109.13 -0.000074 0.04 109.17 + 41. A(C 3,C 4,H 13) 110.07 0.000045 0.05 110.12 + 42. A(C 5,C 4,H 14) 109.81 0.000015 -0.03 109.78 + 43. A(C 3,C 4,C 5) 112.16 -0.000096 0.07 112.22 + 44. A(C 4,C 5,H 15) 117.40 -0.000040 -0.01 117.39 + 45. A(C 0,C 5,H 15) 119.28 -0.000031 0.01 119.29 + 46. A(C 0,C 5,C 4) 123.32 0.000071 -0.00 123.32 + 47. D(H 7,C 1,C 0,C 5) -108.62 0.000004 0.13 -108.49 + 48. D(H 7,C 1,C 0,H 6) 71.37 0.000028 0.21 71.59 + 49. D(C 2,C 1,C 0,H 6) -166.22 -0.000012 0.24 -165.98 + 50. D(H 8,C 1,C 0,C 5) 137.10 0.000018 0.09 137.19 + 51. D(C 2,C 1,C 0,C 5) 13.78 -0.000035 0.16 13.94 + 52. D(C 3,C 2,C 1,H 7) 77.91 -0.000089 -0.24 77.67 + 53. D(C 3,C 2,C 1,C 0) -43.85 0.000066 -0.31 -44.16 + 54. D(H 9,C 2,C 1,H 8) -46.66 -0.000035 -0.23 -46.89 + 55. D(H 9,C 2,C 1,H 7) -161.89 0.000002 -0.27 -162.16 + 56. D(H 9,C 2,C 1,C 0) 76.35 0.000157 -0.34 76.02 + 57. D(C 3,C 2,C 1,H 8) -166.86 -0.000126 -0.20 -167.06 + 58. D(C 4,C 3,C 2,H 10) -176.67 -0.000077 0.11 -176.56 + 59. D(C 4,C 3,C 2,H 9) -59.93 -0.000050 0.09 -59.84 + 60. D(H 11,C 3,C 2,C 1) -59.87 0.000044 0.04 -59.83 + 61. D(C 4,C 3,C 2,C 1) 60.36 0.000008 0.07 60.43 + 62. D(H 11,C 3,C 2,H 10) 63.09 -0.000042 0.08 63.17 + 63. D(H 11,C 3,C 2,H 9) 179.84 -0.000014 0.06 179.90 + 64. D(H 13,C 4,C 3,H 11) -162.45 -0.000005 0.41 -162.04 + 65. D(H 13,C 4,C 3,C 2) 77.31 -0.000120 0.43 77.74 + 66. D(C 5,C 4,C 3,H 12) -167.50 0.000162 0.20 -167.30 + 67. D(C 5,C 4,C 3,H 11) 75.85 0.000123 0.28 76.12 + 68. D(H 13,C 4,C 3,H 12) -45.80 0.000034 0.34 -45.46 + 69. D(C 5,C 4,C 3,C 2) -44.40 0.000008 0.30 -44.10 + 70. D(C 0,C 5,C 4,H 14) 137.58 -0.000034 -0.45 137.12 + 71. D(C 0,C 5,C 4,H 13) -107.82 0.000242 -0.62 -108.44 + 72. D(C 0,C 5,C 4,C 3) 14.42 0.000182 -0.48 13.94 + 73. D(H 15,C 5,C 0,H 6) 1.29 -0.000008 0.02 1.31 + 74. D(H 15,C 5,C 0,C 1) -178.72 0.000016 0.11 -178.61 + 75. D(C 4,C 5,C 0,H 6) -178.74 -0.000141 0.17 -178.57 + 76. D(H 15,C 5,C 4,C 3) -165.60 0.000052 -0.34 -165.94 + 77. D(C 4,C 5,C 0,C 1) 1.25 -0.000117 0.25 1.51 + 78. D(H 15,C 5,C 4,H 13) 72.16 0.000111 -0.48 71.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.733 %) +Internal coordinates : 0.000 s ( 0.984 %) +B/P matrices and projection : 0.001 s (23.807 %) +Hessian update/contruction : 0.000 s ( 8.124 %) +Making the step : 0.001 s (24.372 %) +Converting the step to Cartesian: 0.000 s ( 1.570 %) +Storing new data : 0.000 s ( 0.733 %) +Checking convergence : 0.000 s ( 0.754 %) +Final printing : 0.002 s (38.924 %) +Total time : 0.005 s + +Time for energy+gradient : 4.311 s +Time for complete geometry iter : 4.968 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.703007 1.349835 -0.346977 + C -1.484987 0.063045 -0.266269 + C -0.694074 -1.054364 0.428839 + C 0.755264 -1.097123 -0.070568 + C 1.476783 0.227754 0.217943 + C 0.623884 1.426024 -0.115138 + H -1.259762 2.266190 -0.608904 + H -1.775047 -0.253748 -1.296373 + H -2.449656 0.240119 0.258087 + H -0.693195 -0.872163 1.526543 + H -1.192534 -2.033857 0.273933 + H 0.756138 -1.281141 -1.167912 + H 1.305605 -1.943645 0.390185 + H 1.774285 0.276877 1.292387 + H 2.434138 0.278845 -0.345709 + H 1.126167 2.407353 -0.170068 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328492 2.550818 -0.655692 + 1 C 6.0000 0 12.011 -2.806220 0.119137 -0.503176 + 2 C 6.0000 0 12.011 -1.311610 -1.992459 0.810388 + 3 C 6.0000 0 12.011 1.427241 -2.073262 -0.133354 + 4 C 6.0000 0 12.011 2.790715 0.430393 0.411853 + 5 C 6.0000 0 12.011 1.178970 2.694794 -0.217579 + 6 H 1.0000 0 1.008 -2.380606 4.282479 -1.150662 + 7 H 1.0000 0 1.008 -3.354353 -0.479515 -2.449790 + 8 H 1.0000 0 1.008 -4.629180 0.453759 0.487715 + 9 H 1.0000 0 1.008 -1.309948 -1.648150 2.884749 + 10 H 1.0000 0 1.008 -2.253563 -3.843433 0.517659 + 11 H 1.0000 0 1.008 1.428894 -2.421005 -2.207034 + 12 H 1.0000 0 1.008 2.467236 -3.672957 0.737343 + 13 H 1.0000 0 1.008 3.352913 0.523222 2.442258 + 14 H 1.0000 0 1.008 4.599854 0.526940 -0.653295 + 15 H 1.0000 0 1.008 2.128147 4.549238 -0.321382 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507924019195 0.00000000 0.00000000 + C 2 1 0 1.535356866408 112.21912023 0.00000000 + C 3 2 1 1.533563010436 111.08179076 315.84774788 + C 4 3 2 1.535945406804 111.02256012 60.43196960 + C 1 2 3 1.349146424594 123.29976915 13.94361412 + H 1 2 3 1.103761314049 117.36023272 194.01802397 + H 2 1 3 1.116067640317 109.12304577 237.57067613 + H 2 1 3 1.112156064693 109.82667484 123.25072617 + H 3 2 1 1.112723484181 109.13896696 76.01743597 + H 3 2 1 1.109893876960 110.34919560 192.61340929 + H 4 3 2 1.112666581082 109.05773841 300.16640493 + H 4 3 2 1.109850636334 110.77559920 183.34729446 + H 5 4 3 1.115952914607 110.12412004 77.73140403 + H 5 4 3 1.112134223804 110.41416115 193.06020885 + H 6 1 2 1.103772058834 119.28862308 181.38446034 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849563427041 0.00000000 0.00000000 + C 2 1 0 2.901403995346 112.21912023 0.00000000 + C 3 2 1 2.898014098836 111.08179076 315.84774788 + C 4 3 2 2.902516175514 111.02256012 60.43196960 + C 1 2 3 2.549517257042 123.29976915 13.94361412 + H 1 2 3 2.085806600770 117.36023272 194.01802397 + H 2 1 3 2.109062187131 109.12304577 237.57067613 + H 2 1 3 2.101670380449 109.82667484 123.25072617 + H 3 2 1 2.102742647885 109.13896696 76.01743597 + H 3 2 1 2.097395465170 110.34919560 192.61340929 + H 4 3 2 2.102635116611 109.05773841 300.16640493 + H 4 3 2 2.097313752230 110.77559920 183.34729446 + H 5 4 3 2.108845386958 110.12412004 77.73140403 + H 5 4 3 2.101629107151 110.41416115 193.06020885 + H 6 1 2 2.085826905471 119.28862308 181.38446034 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5927 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.399454649857 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.079e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68099 +Total number of batches ... 1072 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1497813639028607 0.00e+00 2.54e-04 1.80e-03 1.88e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -234.1498006285385998 -1.93e-05 1.27e-04 5.41e-04 1.88e-04 0.1 + 3 -234.1498023585797057 -1.73e-06 3.24e-05 2.79e-04 6.02e-05 0.1 + 4 -234.1498022349464065 1.24e-07 2.22e-05 2.15e-04 1.54e-04 0.1 + 5 -234.1498023910732229 -1.56e-07 1.02e-05 6.36e-05 1.48e-05 0.1 + 6 -234.1498023811143128 9.96e-09 6.35e-06 4.37e-05 1.53e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14980239371167 Eh -6371.54005 eV + +Components: +Nuclear Repulsion : 235.39945464985706 Eh 6405.54481 eV +Electronic Energy : -469.54925704356873 Eh -12777.08486 eV +One Electron Energy: -780.41806356988843 Eh -21236.25514 eV +Two Electron Energy: 310.86880652631970 Eh 8459.17028 eV + +Virial components: +Potential Energy : -465.36088861401004 Eh -12663.11356 eV +Kinetic Energy : 231.21108622029834 Eh 6291.57351 eV +Virial Ratio : 2.01271010063338 + +DFT components: +N(Alpha) : 22.999998912121 electrons +N(Beta) : 22.999998912121 electrons +N(Total) : 45.999997824241 electrons +E(X) : -34.355835153103 Eh +E(C) : -1.507085988685 Eh +E(XC) : -35.862921141788 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.9589e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3662e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.3491e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7686e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0967e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013222908 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.163025302143 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000185661 0.000310050 -0.000084011 + 2 C : -0.000352820 -0.000014458 -0.000060870 + 3 C : -0.000164650 -0.000264769 0.000103761 + 4 C : 0.000180118 -0.000274742 -0.000013756 + 5 C : 0.000352434 0.000025421 0.000059038 + 6 C : 0.000167351 0.000330268 -0.000022604 + 7 H : -0.000052594 0.000102009 -0.000027912 + 8 H : -0.000102062 -0.000006198 -0.000045564 + 9 H : -0.000110045 0.000006418 0.000005268 + 10 H : -0.000047656 -0.000071129 0.000054971 + 11 H : -0.000055212 -0.000098076 0.000018552 + 12 H : 0.000052136 -0.000082495 -0.000029510 + 13 H : 0.000060680 -0.000095565 0.000013718 + 14 H : 0.000101819 0.000014473 0.000044166 + 15 H : 0.000109556 0.000010462 -0.000008105 + 16 H : 0.000046605 0.000108332 -0.000007141 + +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 ... 0.0009339006 +RMS gradient ... 0.0001347969 +MAX gradient ... 0.0003528202 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000115860 0.000104585 0.000012755 + 2 C : -0.000027476 -0.000122236 0.000179547 + 3 C : 0.000113654 0.000371758 0.000116581 + 4 C : -0.000281473 -0.000114015 -0.000243437 + 5 C : 0.000220985 -0.000017549 0.000070157 + 6 C : -0.000066639 0.000006981 -0.000046425 + 7 H : -0.000069112 -0.000032783 0.000042727 + 8 H : 0.000030466 0.000083878 -0.000038913 + 9 H : -0.000036532 -0.000111925 -0.000047904 + 10 H : 0.000014006 -0.000054795 -0.000034587 + 11 H : 0.000049925 -0.000051223 -0.000078083 + 12 H : 0.000082966 -0.000007556 0.000056997 + 13 H : 0.000011133 0.000022131 0.000096568 + 14 H : -0.000135886 -0.000022643 0.000005492 + 15 H : -0.000024090 -0.000049162 -0.000028313 + 16 H : 0.000002214 -0.000005445 -0.000063162 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000711055 0.0000693760 0.0000378616 + +Norm of the Cartesian gradient ... 0.0007384074 +RMS gradient ... 0.0001065799 +MAX gradient ... 0.0003717580 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.466 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 4.1%) +RI-J Coulomb gradient .... 0.116 sec ( 24.9%) +XC gradient .... 0.289 sec ( 62.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.163025302 Eh +Current gradient norm .... 0.000738407 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999914646 +Lowest eigenvalues of augmented Hessian: + -0.000003576 0.003075143 0.005751632 0.016402830 0.029756649 +Length of the computed step .... 0.013066358 +The final length of the internal step .... 0.013066358 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014794737 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0018957545 RMS(Int)= 0.7112105625 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001788 +Previously predicted energy change .... -0.000005057 +Actually observed energy change .... -0.000006744 +Ratio of predicted to observed change .... 1.333498403 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000067440 0.0000050000 NO + RMS gradient 0.0000579427 0.0001000000 YES + MAX gradient 0.0001686459 0.0003000000 YES + RMS step 0.0014794737 0.0020000000 YES + MAX step 0.0051821813 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.08 + Max(Dihed) 0.30 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) 1.5079 0.000046 -0.0000 1.5079 + 2. B(C 2,C 1) 1.5354 -0.000134 0.0003 1.5357 + 3. B(C 3,C 2) 1.5336 -0.000169 0.0000 1.5336 + 4. B(C 4,C 3) 1.5359 -0.000030 -0.0000 1.5359 + 5. B(C 5,C 4) 1.5081 0.000092 -0.0002 1.5079 + 6. B(C 5,C 0) 1.3491 -0.000008 0.0001 1.3492 + 7. B(H 6,C 0) 1.1038 -0.000002 -0.0000 1.1038 + 8. B(H 7,C 1) 1.1161 0.000005 -0.0001 1.1160 + 9. B(H 8,C 1) 1.1122 -0.000010 0.0000 1.1122 + 10. B(H 9,C 2) 1.1127 -0.000042 0.0001 1.1128 + 11. B(H 10,C 2) 1.1099 0.000033 -0.0001 1.1098 + 12. B(H 11,C 3) 1.1127 -0.000057 0.0001 1.1128 + 13. B(H 12,C 3) 1.1099 0.000030 -0.0000 1.1098 + 14. B(H 13,C 4) 1.1160 -0.000031 0.0001 1.1160 + 15. B(H 14,C 4) 1.1121 -0.000009 0.0001 1.1122 + 16. B(H 15,C 5) 1.1038 -0.000001 -0.0000 1.1038 + 17. A(C 1,C 0,C 5) 123.30 -0.000033 -0.00 123.29 + 18. A(C 1,C 0,H 6) 117.36 -0.000059 0.03 117.39 + 19. A(C 5,C 0,H 6) 119.34 0.000092 -0.03 119.31 + 20. A(C 0,C 1,H 8) 109.83 0.000102 -0.08 109.75 + 21. A(C 0,C 1,C 2) 112.22 -0.000014 -0.00 112.22 + 22. A(C 2,C 1,H 8) 110.44 -0.000038 -0.01 110.43 + 23. A(C 0,C 1,H 7) 109.12 -0.000087 0.08 109.20 + 24. A(H 7,C 1,H 8) 104.77 -0.000023 0.02 104.79 + 25. A(C 2,C 1,H 7) 110.19 0.000058 -0.00 110.19 + 26. A(C 3,C 2,H 9) 108.97 -0.000002 -0.01 108.96 + 27. A(C 1,C 2,H 9) 109.14 0.000011 -0.01 109.13 + 28. A(C 1,C 2,C 3) 111.08 0.000102 -0.04 111.04 + 29. A(H 9,C 2,H 10) 106.41 0.000047 -0.02 106.40 + 30. A(C 3,C 2,H 10) 110.76 -0.000164 0.06 110.82 + 31. A(C 1,C 2,H 10) 110.35 0.000005 0.02 110.37 + 32. A(C 2,C 3,C 4) 111.02 -0.000026 0.01 111.03 + 33. A(H 11,C 3,H 12) 106.43 0.000063 -0.05 106.39 + 34. A(C 4,C 3,H 12) 110.30 -0.000092 0.08 110.38 + 35. A(C 2,C 3,H 12) 110.78 -0.000006 0.03 110.80 + 36. A(C 4,C 3,H 11) 109.12 -0.000036 -0.00 109.12 + 37. A(C 2,C 3,H 11) 109.06 0.000102 -0.06 108.99 + 38. A(H 13,C 4,H 14) 104.86 0.000077 -0.08 104.78 + 39. A(C 3,C 4,H 14) 110.41 -0.000068 -0.00 110.41 + 40. A(C 5,C 4,H 13) 109.17 -0.000043 0.05 109.23 + 41. A(C 3,C 4,H 13) 110.12 -0.000003 0.04 110.16 + 42. A(C 5,C 4,H 14) 109.78 0.000050 -0.03 109.75 + 43. A(C 3,C 4,C 5) 112.22 -0.000007 0.01 112.24 + 44. A(C 4,C 5,H 15) 117.39 0.000018 -0.00 117.39 + 45. A(C 0,C 5,H 15) 119.29 -0.000001 0.01 119.29 + 46. A(C 0,C 5,C 4) 123.32 -0.000017 -0.00 123.32 + 47. D(H 7,C 1,C 0,C 5) -108.49 -0.000014 -0.16 -108.65 + 48. D(H 7,C 1,C 0,H 6) 71.59 -0.000006 -0.06 71.53 + 49. D(C 2,C 1,C 0,H 6) -165.98 -0.000003 -0.01 -165.99 + 50. D(H 8,C 1,C 0,C 5) 137.19 0.000005 -0.19 137.01 + 51. D(C 2,C 1,C 0,C 5) 13.94 -0.000011 -0.11 13.83 + 52. D(C 3,C 2,C 1,H 7) 77.67 -0.000088 0.09 77.76 + 53. D(C 3,C 2,C 1,C 0) -44.15 -0.000008 -0.01 -44.16 + 54. D(H 9,C 2,C 1,H 8) -46.89 -0.000034 0.05 -46.84 + 55. D(H 9,C 2,C 1,H 7) -162.16 -0.000019 0.03 -162.13 + 56. D(H 9,C 2,C 1,C 0) 76.02 0.000061 -0.06 75.95 + 57. D(C 3,C 2,C 1,H 8) -167.06 -0.000103 0.11 -166.95 + 58. D(C 4,C 3,C 2,H 10) -176.57 -0.000019 0.06 -176.51 + 59. D(C 4,C 3,C 2,H 9) -59.84 -0.000057 0.07 -59.77 + 60. D(H 11,C 3,C 2,C 1) -59.83 0.000014 0.06 -59.77 + 61. D(C 4,C 3,C 2,C 1) 60.43 0.000019 0.02 60.45 + 62. D(H 11,C 3,C 2,H 10) 63.17 -0.000024 0.11 63.27 + 63. D(H 11,C 3,C 2,H 9) 179.90 -0.000062 0.11 180.01 + 64. D(H 13,C 4,C 3,H 11) -162.04 0.000016 0.09 -161.95 + 65. D(H 13,C 4,C 3,C 2) 77.73 -0.000070 0.17 77.90 + 66. D(C 5,C 4,C 3,H 12) -167.30 0.000082 -0.03 -167.33 + 67. D(C 5,C 4,C 3,H 11) 76.12 0.000079 -0.01 76.10 + 68. D(H 13,C 4,C 3,H 12) -45.46 0.000020 0.08 -45.38 + 69. D(C 5,C 4,C 3,C 2) -44.11 -0.000008 0.07 -44.05 + 70. D(C 0,C 5,C 4,H 14) 137.12 0.000008 -0.22 136.91 + 71. D(C 0,C 5,C 4,H 13) -108.44 0.000104 -0.30 -108.74 + 72. D(C 0,C 5,C 4,C 3) 13.94 0.000065 -0.20 13.73 + 73. D(H 15,C 5,C 0,H 6) 1.31 -0.000023 0.04 1.35 + 74. D(H 15,C 5,C 0,C 1) -178.62 -0.000014 0.14 -178.48 + 75. D(C 4,C 5,C 0,H 6) -178.57 -0.000067 0.13 -178.44 + 76. D(H 15,C 5,C 4,C 3) -165.94 0.000021 -0.11 -166.05 + 77. D(C 4,C 5,C 0,C 1) 1.51 -0.000059 0.23 1.74 + 78. D(H 15,C 5,C 4,H 13) 71.68 0.000060 -0.21 71.47 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.797 %) +Internal coordinates : 0.000 s ( 1.537 %) +B/P matrices and projection : 0.002 s (36.841 %) +Hessian update/contruction : 0.000 s ( 5.935 %) +Making the step : 0.000 s ( 9.624 %) +Converting the step to Cartesian: 0.000 s ( 0.851 %) +Storing new data : 0.000 s ( 0.568 %) +Checking convergence : 0.000 s ( 0.615 %) +Final printing : 0.002 s (42.185 %) +Total time : 0.004 s + +Time for energy+gradient : 4.126 s +Time for complete geometry iter : 4.711 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.702913 1.349430 -0.348204 + C -1.484843 0.062662 -0.267328 + C -0.694178 -1.054631 0.429006 + C 0.755281 -1.097051 -0.070171 + C 1.476605 0.227925 0.218220 + C 0.623506 1.426160 -0.113517 + H -1.259002 2.265914 -0.611070 + H -1.775705 -0.255340 -1.296754 + H -2.448899 0.241128 0.257784 + H -0.693207 -0.871032 1.526540 + H -1.192989 -2.034107 0.275635 + H 0.755101 -1.280469 -1.167729 + H 1.305539 -1.944540 0.388797 + H 1.776996 0.276503 1.291951 + H 2.433301 0.279667 -0.346641 + H 1.125409 2.407782 -0.166520 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328314 2.550054 -0.658010 + 1 C 6.0000 0 12.011 -2.805947 0.118413 -0.505176 + 2 C 6.0000 0 12.011 -1.311806 -1.992963 0.810704 + 3 C 6.0000 0 12.011 1.427274 -2.073126 -0.132604 + 4 C 6.0000 0 12.011 2.790380 0.430715 0.412376 + 5 C 6.0000 0 12.011 1.178255 2.695053 -0.214517 + 6 H 1.0000 0 1.008 -2.379169 4.281958 -1.154754 + 7 H 1.0000 0 1.008 -3.355597 -0.482523 -2.450510 + 8 H 1.0000 0 1.008 -4.627749 0.455666 0.487142 + 9 H 1.0000 0 1.008 -1.309972 -1.646012 2.884743 + 10 H 1.0000 0 1.008 -2.254423 -3.843905 0.520874 + 11 H 1.0000 0 1.008 1.426934 -2.419736 -2.206687 + 12 H 1.0000 0 1.008 2.467111 -3.674649 0.734721 + 13 H 1.0000 0 1.008 3.358035 0.522515 2.441434 + 14 H 1.0000 0 1.008 4.598272 0.528493 -0.655057 + 15 H 1.0000 0 1.008 2.126715 4.550048 -0.314677 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507889008007 0.00000000 0.00000000 + C 2 1 0 1.535699877710 112.22182805 0.00000000 + C 3 2 1 1.533592896943 111.04776782 315.83866388 + C 4 3 2 1.535916550253 111.03233257 60.45202863 + C 1 2 3 1.349204479187 123.29863650 13.83708484 + H 1 2 3 1.103755151834 117.39269730 194.00885479 + H 2 1 3 1.115995005722 109.19844133 237.51813078 + H 2 1 3 1.112203642314 109.74765032 123.17164975 + H 3 2 1 1.112785136016 109.12482925 75.95537854 + H 3 2 1 1.109824196123 110.36699350 192.53590389 + H 4 3 2 1.112777641282 108.99283442 300.22809790 + H 4 3 2 1.109808377848 110.80110632 183.49025575 + H 5 4 3 1.116016837733 110.15798507 77.90134411 + H 5 4 3 1.112209928391 110.41043901 193.14832890 + H 6 1 2 1.103765145711 119.29226403 181.52184513 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849497265484 0.00000000 0.00000000 + C 2 1 0 2.902052192769 112.22182805 0.00000000 + C 3 2 1 2.898070576150 111.04776782 315.83866388 + C 4 3 2 2.902461644536 111.03233257 60.45202863 + C 1 2 3 2.549626964324 123.29863650 13.83708484 + H 1 2 3 2.085794955871 117.39269730 194.00885479 + H 2 1 3 2.108924927639 109.19844133 237.51813078 + H 2 1 3 2.101760289124 109.74765032 123.17164975 + H 3 2 1 2.102859152968 109.12482925 75.95537854 + H 3 2 1 2.097263787471 110.36699350 192.53590389 + H 4 3 2 2.102844989974 108.99283442 300.22809790 + H 4 3 2 2.097233895265 110.80110632 183.49025575 + H 5 4 3 2.108966184160 110.15798507 77.90134411 + H 5 4 3 2.101772168087 110.41043901 193.14832890 + H 6 1 2 2.085813841561 119.29226403 181.52184513 + + + + ************************************************************ + * 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5925 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.396288621987 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.076e-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 ... 0.000 sec +Total time needed ... 0.002 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 ... 68099 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.2 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: 18.1 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: 8.7 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 -234.1498002195239110 0.00e+00 1.42e-04 8.21e-04 1.26e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -234.1498042739231096 -4.05e-06 6.23e-05 3.38e-04 1.22e-04 0.1 + 3 -234.1498046708333618 -3.97e-07 1.49e-05 9.39e-05 2.16e-05 0.1 + 4 -234.1498046522712571 1.86e-08 9.53e-06 8.17e-05 5.64e-05 0.1 + 5 -234.1498046778838216 -2.56e-08 6.14e-06 3.84e-05 1.22e-05 0.1 + 6 -234.1498046741546091 3.73e-09 3.60e-06 2.84e-05 1.31e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14980467984060 Eh -6371.54011 eV + +Components: +Nuclear Repulsion : 235.39628862198663 Eh 6405.45866 eV +Electronic Energy : -469.54609330182723 Eh -12776.99877 eV +One Electron Energy: -780.41163182355365 Eh -21236.08012 eV +Two Electron Energy: 310.86553852172642 Eh 8459.08135 eV + +Virial components: +Potential Energy : -465.36021915104277 Eh -12663.09534 eV +Kinetic Energy : 231.21041447120217 Eh 6291.55523 eV +Virial Ratio : 2.01271305280673 + +DFT components: +N(Alpha) : 22.999999888256 electrons +N(Beta) : 22.999999888256 electrons +N(Total) : 45.999999776512 electrons +E(X) : -34.355668487241 Eh +E(C) : -1.507078342663 Eh +E(XC) : -35.862746829904 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.7292e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8360e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5998e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.9252e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3095e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8244e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013222747 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.163027426606 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000185642 0.000309950 -0.000084218 + 2 C : -0.000352717 -0.000014537 -0.000060974 + 3 C : -0.000164721 -0.000264758 0.000103808 + 4 C : 0.000180086 -0.000274685 -0.000013813 + 5 C : 0.000352447 0.000025490 0.000058987 + 6 C : 0.000167300 0.000330290 -0.000022304 + 7 H : -0.000052569 0.000102010 -0.000028010 + 8 H : -0.000102080 -0.000006279 -0.000045662 + 9 H : -0.000110020 0.000006446 0.000005197 + 10 H : -0.000047631 -0.000071098 0.000054922 + 11 H : -0.000055223 -0.000098096 0.000018627 + 12 H : 0.000052052 -0.000082422 -0.000029412 + 13 H : 0.000060697 -0.000095633 0.000013706 + 14 H : 0.000101887 0.000014479 0.000044242 + 15 H : 0.000109561 0.000010497 -0.000008109 + 16 H : 0.000046574 0.000108348 -0.000006988 + +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 ... 0.0009338467 +RMS gradient ... 0.0001347892 +MAX gradient ... 0.0003527167 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000020613 0.000084217 -0.000033166 + 2 C : -0.000008113 -0.000047873 0.000006971 + 3 C : 0.000095583 0.000085002 0.000006883 + 4 C : -0.000122689 -0.000007707 0.000020856 + 5 C : -0.000003292 0.000074684 -0.000052532 + 6 C : 0.000009082 0.000027336 0.000046791 + 7 H : -0.000006062 -0.000005577 0.000010073 + 8 H : 0.000022201 0.000044692 -0.000000713 + 9 H : -0.000009093 -0.000043483 0.000004954 + 10 H : 0.000037031 -0.000050171 -0.000014279 + 11 H : 0.000020168 -0.000022059 -0.000002478 + 12 H : 0.000029003 -0.000041949 0.000026596 + 13 H : -0.000037306 -0.000041712 -0.000006409 + 14 H : -0.000015299 -0.000024573 -0.000005828 + 15 H : 0.000014743 -0.000029675 0.000020797 + 16 H : -0.000005345 -0.000001153 -0.000028516 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000740416 0.0000657500 0.0000398681 + +Norm of the Cartesian gradient ... 0.0002715196 +RMS gradient ... 0.0000391905 +MAX gradient ... 0.0001226894 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.507 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 3.7%) +RI-J Coulomb gradient .... 0.113 sec ( 22.2%) +XC gradient .... 0.343 sec ( 67.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 +Number of internal coordinates .... 78 +Current Energy .... -234.163027427 Eh +Current gradient norm .... 0.000271520 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999990312 +Lowest eigenvalues of augmented Hessian: + -0.000000470 0.003080278 0.005956774 0.013687298 0.029665096 +Length of the computed step .... 0.004401947 +The final length of the internal step .... 0.004401947 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004984223 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007320778 RMS(Int)= 0.0004981445 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000235 +Previously predicted energy change .... -0.000001788 +Actually observed energy change .... -0.000002124 +Ratio of predicted to observed change .... 1.188059110 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000021245 0.0000050000 YES + RMS gradient 0.0000304606 0.0001000000 YES + MAX gradient 0.0001543065 0.0003000000 YES + RMS step 0.0004984223 0.0020000000 YES + MAX step 0.0016766328 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************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) 1.5079 0.000054 -0.0001 1.5078 + 2. B(C 2,C 1) 1.5357 0.000013 0.0000 1.5357 + 3. B(C 3,C 2) 1.5336 -0.000154 0.0002 1.5338 + 4. B(C 4,C 3) 1.5359 0.000036 -0.0000 1.5359 + 5. B(C 5,C 4) 1.5078 0.000044 -0.0001 1.5078 + 6. B(C 5,C 0) 1.3492 0.000027 -0.0000 1.3492 + 7. B(H 6,C 0) 1.1038 -0.000004 0.0000 1.1038 + 8. B(H 7,C 1) 1.1160 -0.000017 0.0000 1.1160 + 9. B(H 8,C 1) 1.1122 0.000002 0.0000 1.1122 + 10. B(H 9,C 2) 1.1128 -0.000022 0.0000 1.1128 + 11. B(H 10,C 2) 1.1098 0.000010 -0.0000 1.1098 + 12. B(H 11,C 3) 1.1128 -0.000021 0.0000 1.1128 + 13. B(H 12,C 3) 1.1098 0.000012 -0.0000 1.1098 + 14. B(H 13,C 4) 1.1160 -0.000010 0.0000 1.1160 + 15. B(H 14,C 4) 1.1122 0.000000 0.0000 1.1122 + 16. B(H 15,C 5) 1.1038 -0.000002 0.0000 1.1038 + 17. A(C 1,C 0,C 5) 123.30 -0.000046 0.01 123.31 + 18. A(C 1,C 0,H 6) 117.39 0.000016 0.00 117.39 + 19. A(C 5,C 0,H 6) 119.31 0.000030 -0.01 119.30 + 20. A(C 0,C 1,H 8) 109.75 0.000020 -0.03 109.72 + 21. A(C 0,C 1,C 2) 112.22 0.000027 -0.00 112.22 + 22. A(C 2,C 1,H 8) 110.42 -0.000033 0.00 110.42 + 23. A(C 0,C 1,H 7) 109.20 -0.000036 0.03 109.23 + 24. A(H 7,C 1,H 8) 104.79 0.000007 0.00 104.80 + 25. A(C 2,C 1,H 7) 110.19 0.000014 -0.00 110.19 + 26. A(C 3,C 2,H 9) 108.95 -0.000016 -0.00 108.95 + 27. A(C 1,C 2,H 9) 109.12 0.000025 -0.02 109.11 + 28. A(C 1,C 2,C 3) 111.05 0.000026 -0.01 111.04 + 29. A(H 9,C 2,H 10) 106.40 -0.000009 0.00 106.40 + 30. A(C 3,C 2,H 10) 110.82 -0.000045 0.03 110.84 + 31. A(C 1,C 2,H 10) 110.37 0.000019 0.00 110.37 + 32. A(C 2,C 3,C 4) 111.03 -0.000010 -0.00 111.03 + 33. A(H 11,C 3,H 12) 106.39 -0.000034 0.01 106.39 + 34. A(C 4,C 3,H 12) 110.38 0.000072 0.01 110.39 + 35. A(C 2,C 3,H 12) 110.80 -0.000046 0.02 110.82 + 36. A(C 4,C 3,H 11) 109.11 -0.000004 -0.01 109.10 + 37. A(C 2,C 3,H 11) 108.99 0.000021 -0.02 108.97 + 38. A(H 13,C 4,H 14) 104.78 -0.000023 -0.00 104.77 + 39. A(C 3,C 4,H 14) 110.41 -0.000033 0.00 110.41 + 40. A(C 5,C 4,H 13) 109.23 -0.000005 0.01 109.24 + 41. A(C 3,C 4,H 13) 110.16 -0.000032 0.02 110.17 + 42. A(C 5,C 4,H 14) 109.75 0.000056 -0.02 109.73 + 43. A(C 3,C 4,C 5) 112.24 0.000033 -0.01 112.23 + 44. A(C 4,C 5,H 15) 117.39 0.000022 -0.00 117.39 + 45. A(C 0,C 5,H 15) 119.29 0.000002 0.00 119.29 + 46. A(C 0,C 5,C 4) 123.32 -0.000024 0.00 123.32 + 47. D(H 7,C 1,C 0,C 5) -108.64 -0.000018 -0.05 -108.69 + 48. D(H 7,C 1,C 0,H 6) 71.53 -0.000014 -0.02 71.50 + 49. D(C 2,C 1,C 0,H 6) -165.99 -0.000004 -0.01 -166.00 + 50. D(H 8,C 1,C 0,C 5) 137.01 -0.000018 -0.05 136.96 + 51. D(C 2,C 1,C 0,C 5) 13.84 -0.000008 -0.03 13.80 + 52. D(C 3,C 2,C 1,H 7) 77.76 -0.000035 0.03 77.78 + 53. D(C 3,C 2,C 1,C 0) -44.16 -0.000017 -0.00 -44.17 + 54. D(H 9,C 2,C 1,H 8) -46.84 -0.000025 0.01 -46.83 + 55. D(H 9,C 2,C 1,H 7) -162.13 -0.000023 0.01 -162.12 + 56. D(H 9,C 2,C 1,C 0) 75.96 -0.000005 -0.03 75.93 + 57. D(C 3,C 2,C 1,H 8) -166.95 -0.000037 0.03 -166.92 + 58. D(C 4,C 3,C 2,H 10) -176.50 0.000001 0.04 -176.46 + 59. D(C 4,C 3,C 2,H 9) -59.77 -0.000045 0.06 -59.71 + 60. D(H 11,C 3,C 2,C 1) -59.77 -0.000011 0.07 -59.71 + 61. D(C 4,C 3,C 2,C 1) 60.45 -0.000009 0.03 60.48 + 62. D(H 11,C 3,C 2,H 10) 63.27 -0.000001 0.08 63.35 + 63. D(H 11,C 3,C 2,H 9) -179.99 -0.000048 0.10 -179.90 + 64. D(H 13,C 4,C 3,H 11) -161.95 0.000008 -0.04 -161.99 + 65. D(H 13,C 4,C 3,C 2) 77.90 -0.000010 0.00 77.90 + 66. D(C 5,C 4,C 3,H 12) -167.33 0.000012 -0.05 -167.38 + 67. D(C 5,C 4,C 3,H 11) 76.10 0.000014 -0.06 76.04 + 68. D(H 13,C 4,C 3,H 12) -45.38 0.000006 -0.03 -45.41 + 69. D(C 5,C 4,C 3,C 2) -44.05 -0.000004 -0.02 -44.07 + 70. D(C 0,C 5,C 4,H 14) 136.91 0.000021 -0.04 136.87 + 71. D(C 0,C 5,C 4,H 13) -108.74 0.000021 -0.04 -108.79 + 72. D(C 0,C 5,C 4,C 3) 13.73 -0.000000 -0.02 13.71 + 73. D(H 15,C 5,C 0,H 6) 1.35 -0.000016 0.02 1.37 + 74. D(H 15,C 5,C 0,C 1) -178.48 -0.000012 0.05 -178.43 + 75. D(C 4,C 5,C 0,H 6) -178.44 -0.000013 0.02 -178.41 + 76. D(H 15,C 5,C 4,C 3) -166.05 0.000002 -0.02 -166.07 + 77. D(C 4,C 5,C 0,C 1) 1.74 -0.000009 0.05 1.79 + 78. D(H 15,C 5,C 4,H 13) 71.47 0.000024 -0.04 71.43 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.841 %) +Internal coordinates : 0.000 s ( 1.173 %) +B/P matrices and projection : 0.001 s (28.999 %) +Hessian update/contruction : 0.001 s (10.677 %) +Making the step : 0.002 s (32.343 %) +Converting the step to Cartesian: 0.000 s ( 2.874 %) +Storing new data : 0.000 s ( 1.819 %) +Checking convergence : 0.000 s ( 1.975 %) +Final printing : 0.001 s (19.241 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 19 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.702780 1.349067 -0.348642 + C -1.484823 0.062473 -0.267559 + C -0.694234 -1.054700 0.429140 + C 0.755359 -1.097025 -0.070272 + C 1.476625 0.227852 0.218527 + C 0.623492 1.425968 -0.113232 + H -1.258693 2.265561 -0.611875 + H -1.776100 -0.256012 -1.296736 + H -2.448648 0.241560 0.257783 + H -0.693134 -0.870301 1.526581 + H -1.193269 -2.034128 0.276421 + H 0.754585 -1.279497 -1.168033 + H 1.305897 -1.944777 0.387800 + H 1.777243 0.276328 1.292219 + H 2.433228 0.279934 -0.346476 + H 1.125252 2.407698 -0.165646 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328063 2.549366 -0.658837 + 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 + 2 C 6.0000 0 12.011 -1.311911 -1.993095 0.810958 + 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 + 4 C 6.0000 0 12.011 2.790417 0.430577 0.412955 + 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213978 + 6 H 1.0000 0 1.008 -2.378585 4.281289 -1.156276 + 7 H 1.0000 0 1.008 -3.356342 -0.483793 -2.450477 + 8 H 1.0000 0 1.008 -4.627274 0.456483 0.487139 + 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884821 + 10 H 1.0000 0 1.008 -2.254953 -3.843944 0.522360 + 11 H 1.0000 0 1.008 1.425958 -2.417899 -2.207262 + 12 H 1.0000 0 1.008 2.467787 -3.675095 0.732835 + 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 + 14 H 1.0000 0 1.008 4.598134 0.528998 -0.654745 + 15 H 1.0000 0 1.008 2.126419 4.549890 -0.313026 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507808962561 0.00000000 0.00000000 + C 2 1 0 1.535740131809 112.21697069 0.00000000 + C 3 2 1 1.533793704669 111.03224458 315.83656398 + C 4 3 2 1.535879988868 111.02662590 60.48391808 + C 1 2 3 1.349196329575 123.30542410 13.80368264 + H 1 2 3 1.103762617019 117.39451343 194.00245513 + H 2 1 3 1.116011493113 109.22554283 237.50303084 + H 2 1 3 1.112211557694 109.72270684 123.15229522 + H 3 2 1 1.112825719987 109.10819248 75.93051864 + H 3 2 1 1.109791680472 110.37018544 192.50941310 + H 4 3 2 1.112823438022 108.96955495 300.29373493 + H 4 3 2 1.109776568515 110.82582618 183.54468405 + H 5 4 3 1.116036162324 110.17351872 77.90295553 + H 5 4 3 1.112218132630 110.41261168 193.15570907 + H 6 1 2 1.103768349991 119.29294008 181.57290983 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849346001512 0.00000000 0.00000000 + C 2 1 0 2.902128261990 112.21697069 0.00000000 + C 3 2 1 2.898450047758 111.03224458 315.83656398 + C 4 3 2 2.902392553531 111.02662590 60.48391808 + C 1 2 3 2.549611563789 123.30542410 13.80368264 + H 1 2 3 2.085809063026 117.39451343 194.00245513 + H 2 1 3 2.108956084292 109.22554283 237.50303084 + H 2 1 3 2.101775247023 109.72270684 123.15229522 + H 3 2 1 2.102935845560 109.10819248 75.93051864 + H 3 2 1 2.097202341796 110.37018544 192.50941310 + H 4 3 2 2.102931533271 108.96955495 300.29373493 + H 4 3 2 2.097173784336 110.82582618 183.54468405 + H 5 4 3 2.109002702346 110.17351872 77.90295553 + H 5 4 3 2.101787671852 110.41261168 193.15570907 + H 6 1 2 2.085819896773 119.29294008 181.57290983 + +--------------------- +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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 ... 16 +Number of basis functions ... 134 +Number of shells ... 66 +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 ... 404 + # of shells in Aux-J ... 140 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2181 +Total number of primitive shell pairs ... 7611 +Primitive shell pairs kept ... 5925 + la=0 lb=0: 732 shell pairs + la=1 lb=0: 818 shell pairs + la=1 lb=1: 250 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 132 shell pairs + la=2 lb=2: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 134 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.25 + MB left = 4089.75 + MB needed = 0.28 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910355596 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.076e-03 +Time for diagonalization ... 0.002 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 ... 0.002 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 ... 68099 +Total number of batches ... 1073 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4256 +Grids setup in 0.2 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: 18.1 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 .... 404 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 46 + Basis Dimension Dim .... 134 + Nuclear Repulsion ENuc .... 235.3989103556 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 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.7 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 -234.1498041454742349 0.00e+00 4.11e-05 2.22e-04 3.42e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -234.1498045896179008 -4.44e-07 1.85e-05 9.04e-05 3.40e-05 0.1 + 3 -234.1498046287520935 -3.91e-08 4.63e-06 3.35e-05 5.27e-06 0.1 + 4 -234.1498046290883224 -3.36e-10 2.66e-06 1.92e-05 7.66e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.14980463249154 Eh -6371.54011 eV + +Components: +Nuclear Repulsion : 235.39891035559620 Eh 6405.53000 eV +Electronic Energy : -469.54871498808774 Eh -12777.07011 eV +One Electron Energy: -780.41688429179510 Eh -21236.22305 eV +Two Electron Energy: 310.86816930370736 Eh 8459.15294 eV + +Virial components: +Potential Energy : -465.36009102537776 Eh -12663.09186 eV +Kinetic Energy : 231.21028639288619 Eh 6291.55175 eV +Virial Ratio : 2.01271361359161 + +DFT components: +N(Alpha) : 23.000000315064 electrons +N(Beta) : 23.000000315064 electrons +N(Total) : 46.000000630129 electrons +E(X) : -34.355626988439 Eh +E(C) : -1.507078838692 Eh +E(XC) : -35.862705827130 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.3623e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9231e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6619e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4604e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6595e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2342e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.895883 -269.2807 + 1 2.0000 -9.895864 -269.2801 + 2 2.0000 -9.892732 -269.1949 + 3 2.0000 -9.892699 -269.1940 + 4 2.0000 -9.888753 -269.0866 + 5 2.0000 -9.888333 -269.0752 + 6 2.0000 -0.745083 -20.2747 + 7 2.0000 -0.659702 -17.9514 + 8 2.0000 -0.655577 -17.8391 + 9 2.0000 -0.544761 -14.8237 + 10 2.0000 -0.527142 -14.3443 + 11 2.0000 -0.446809 -12.1583 + 12 2.0000 -0.436425 -11.8757 + 13 2.0000 -0.389431 -10.5969 + 14 2.0000 -0.374030 -10.1779 + 15 2.0000 -0.356888 -9.7114 + 16 2.0000 -0.341444 -9.2912 + 17 2.0000 -0.333208 -9.0671 + 18 2.0000 -0.329533 -8.9670 + 19 2.0000 -0.280753 -7.6397 + 20 2.0000 -0.273644 -7.4462 + 21 2.0000 -0.263102 -7.1594 + 22 2.0000 -0.206446 -5.6177 + 23 0.0000 -0.011105 -0.3022 + 24 0.0000 0.033196 0.9033 + 25 0.0000 0.065773 1.7898 + 26 0.0000 0.071479 1.9450 + 27 0.0000 0.076217 2.0740 + 28 0.0000 0.103140 2.8066 + 29 0.0000 0.106611 2.9010 + 30 0.0000 0.111378 3.0308 + 31 0.0000 0.127202 3.4613 + 32 0.0000 0.131069 3.5666 + 33 0.0000 0.142064 3.8658 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.086790 + 1 C : 0.040311 + 2 C : -0.032769 + 3 C : -0.032613 + 4 C : 0.040013 + 5 C : -0.086543 + 6 H : -0.000285 + 7 H : 0.026536 + 8 H : 0.020308 + 9 H : 0.020175 + 10 H : 0.012435 + 11 H : 0.020154 + 12 H : 0.012448 + 13 H : 0.026544 + 14 H : 0.020359 + 15 H : -0.000283 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.166289 s : 3.166289 + pz : 1.009425 p : 2.888920 + px : 0.971256 + py : 0.908240 + dz2 : 0.002291 d : 0.031581 + dxz : 0.006367 + dyz : 0.002930 + dx2y2 : 0.008752 + dxy : 0.011241 + + 1 C s : 2.965868 s : 2.965868 + pz : 0.995697 p : 2.960787 + px : 1.000643 + py : 0.964447 + dz2 : 0.006813 d : 0.033034 + dxz : 0.005861 + dyz : 0.005838 + dx2y2 : 0.007673 + dxy : 0.006850 + + 2 C s : 3.040421 s : 3.040421 + pz : 1.002487 p : 2.959683 + px : 0.966807 + py : 0.990389 + dz2 : 0.009466 d : 0.032665 + dxz : 0.005094 + dyz : 0.003194 + dx2y2 : 0.006729 + dxy : 0.008182 + + 3 C s : 3.040280 s : 3.040280 + pz : 0.998496 p : 2.959673 + px : 0.967648 + py : 0.993529 + dz2 : 0.008365 d : 0.032659 + dxz : 0.004826 + dyz : 0.004246 + dx2y2 : 0.006626 + dxy : 0.008596 + + 4 C s : 2.965946 s : 2.965946 + pz : 0.999423 p : 2.961011 + px : 1.000850 + py : 0.960738 + dz2 : 0.007110 d : 0.033030 + dxz : 0.005931 + dyz : 0.004890 + dx2y2 : 0.008034 + dxy : 0.007065 + + 5 C s : 3.166155 s : 3.166155 + pz : 1.009863 p : 2.888808 + px : 0.975785 + py : 0.903160 + dz2 : 0.002883 d : 0.031580 + dxz : 0.006549 + dyz : 0.002127 + dx2y2 : 0.009094 + dxy : 0.010927 + + 6 H s : 0.978200 s : 0.978200 + pz : 0.005450 p : 0.022085 + px : 0.006271 + py : 0.010364 + + 7 H s : 0.951325 s : 0.951325 + pz : 0.011743 p : 0.022139 + px : 0.005475 + py : 0.004921 + + 8 H s : 0.957740 s : 0.957740 + pz : 0.006955 p : 0.021952 + px : 0.010615 + py : 0.004381 + + 9 H s : 0.958196 s : 0.958196 + pz : 0.012484 p : 0.021629 + px : 0.004238 + py : 0.004907 + + 10 H s : 0.965985 s : 0.965985 + pz : 0.004955 p : 0.021580 + px : 0.005744 + py : 0.010881 + + 11 H s : 0.958216 s : 0.958216 + pz : 0.012671 p : 0.021630 + px : 0.004272 + py : 0.004687 + + 12 H s : 0.965973 s : 0.965973 + pz : 0.006312 p : 0.021579 + px : 0.006130 + py : 0.009138 + + 13 H s : 0.951320 s : 0.951320 + pz : 0.012471 p : 0.022137 + px : 0.005519 + py : 0.004147 + + 14 H s : 0.957688 s : 0.957688 + pz : 0.007344 p : 0.021953 + px : 0.010538 + py : 0.004071 + + 15 H s : 0.978196 s : 0.978196 + pz : 0.004932 p : 0.022087 + px : 0.005791 + py : 0.011364 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.052528 + 1 C : -0.050688 + 2 C : -0.045226 + 3 C : -0.045230 + 4 C : -0.050717 + 5 C : -0.052531 + 6 H : 0.025764 + 7 H : 0.035084 + 8 H : 0.034150 + 9 H : 0.026913 + 10 H : 0.026540 + 11 H : 0.026893 + 12 H : 0.026550 + 13 H : 0.035086 + 14 H : 0.034173 + 15 H : 0.025767 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.881570 s : 2.881570 + pz : 0.992470 p : 3.086928 + px : 1.073737 + py : 1.020721 + dz2 : 0.005615 d : 0.084030 + dxz : 0.013780 + dyz : 0.005799 + dx2y2 : 0.026050 + dxy : 0.032787 + + 1 C s : 2.844230 s : 2.844230 + pz : 1.052939 p : 3.120417 + px : 1.034949 + py : 1.032529 + dz2 : 0.017192 d : 0.086041 + dxz : 0.015815 + dyz : 0.014583 + dx2y2 : 0.018199 + dxy : 0.020252 + + 2 C s : 2.848096 s : 2.848096 + pz : 1.051531 p : 3.113234 + px : 1.025397 + py : 1.036305 + dz2 : 0.024615 d : 0.083896 + dxz : 0.011997 + dyz : 0.008277 + dx2y2 : 0.018386 + dxy : 0.020621 + + 3 C s : 2.848114 s : 2.848114 + pz : 1.058486 p : 3.113236 + px : 1.026347 + py : 1.028403 + dz2 : 0.022682 d : 0.083880 + dxz : 0.011258 + dyz : 0.010049 + dx2y2 : 0.018345 + dxy : 0.021546 + + 4 C s : 2.844249 s : 2.844249 + pz : 1.056395 p : 3.120439 + px : 1.035119 + py : 1.028925 + dz2 : 0.019662 d : 0.086029 + dxz : 0.015770 + dyz : 0.010055 + dx2y2 : 0.019473 + dxy : 0.021068 + + 5 C s : 2.881556 s : 2.881556 + pz : 0.992392 p : 3.086943 + px : 1.073383 + py : 1.021168 + dz2 : 0.006661 d : 0.084033 + dxz : 0.013984 + dyz : 0.004188 + dx2y2 : 0.026878 + dxy : 0.032322 + + 6 H s : 0.907649 s : 0.907649 + pz : 0.016126 p : 0.066587 + px : 0.017919 + py : 0.032542 + + 7 H s : 0.900811 s : 0.900811 + pz : 0.035240 p : 0.064106 + px : 0.014216 + py : 0.014650 + + 8 H s : 0.901624 s : 0.901624 + pz : 0.018572 p : 0.064227 + px : 0.032316 + py : 0.013338 + + 9 H s : 0.909032 s : 0.909032 + pz : 0.038448 p : 0.064054 + px : 0.012639 + py : 0.012968 + + 10 H s : 0.909213 s : 0.909213 + pz : 0.012832 p : 0.064246 + px : 0.018230 + py : 0.033184 + + 11 H s : 0.909052 s : 0.909052 + pz : 0.038531 p : 0.064056 + px : 0.012611 + py : 0.012913 + + 12 H s : 0.909200 s : 0.909200 + pz : 0.016855 p : 0.064250 + px : 0.019381 + py : 0.028014 + + 13 H s : 0.900812 s : 0.900812 + pz : 0.037169 p : 0.064102 + px : 0.014358 + py : 0.012575 + + 14 H s : 0.901598 s : 0.901598 + pz : 0.019541 p : 0.064229 + px : 0.032008 + py : 0.012680 + + 15 H s : 0.907648 s : 0.907648 + pz : 0.014622 p : 0.066585 + px : 0.016600 + py : 0.035363 + + + + ***************************** + * 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 6.0868 6.0000 -0.0868 4.0270 4.0270 0.0000 + 1 C 5.9597 6.0000 0.0403 3.9959 3.9959 0.0000 + 2 C 6.0328 6.0000 -0.0328 4.1032 4.1032 0.0000 + 3 C 6.0326 6.0000 -0.0326 4.1030 4.1030 0.0000 + 4 C 5.9600 6.0000 0.0400 3.9961 3.9961 -0.0000 + 5 C 6.0865 6.0000 -0.0865 4.0269 4.0269 -0.0000 + 6 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000 + 7 H 0.9735 1.0000 0.0265 0.9783 0.9783 -0.0000 + 8 H 0.9797 1.0000 0.0203 0.9765 0.9765 0.0000 + 9 H 0.9798 1.0000 0.0202 0.9753 0.9753 -0.0000 + 10 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000 + 11 H 0.9798 1.0000 0.0202 0.9753 0.9753 0.0000 + 12 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000 + 13 H 0.9735 1.0000 0.0265 0.9783 0.9783 0.0000 + 14 H 0.9796 1.0000 0.0204 0.9765 0.9765 -0.0000 + 15 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0438 B( 0-C , 5-C ) : 1.9299 B( 0-C , 6-H ) : 0.9534 +B( 1-C , 2-C ) : 1.0943 B( 1-C , 7-H ) : 0.9126 B( 1-C , 8-H ) : 0.9221 +B( 2-C , 3-C ) : 1.0872 B( 2-C , 9-H ) : 0.9400 B( 2-C , 10-H ) : 0.9305 +B( 3-C , 4-C ) : 1.0942 B( 3-C , 11-H ) : 0.9400 B( 3-C , 12-H ) : 0.9305 +B( 4-C , 5-C ) : 1.0439 B( 4-C , 13-H ) : 0.9126 B( 4-C , 14-H ) : 0.9221 +B( 5-C , 15-H ) : 0.9534 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.767 sec +Sum of individual times .... 0.704 sec ( 91.8%) + +SCF preparation .... 0.389 sec ( 50.7%) +Fock matrix formation .... 0.257 sec ( 33.5%) + Startup .... 0.001 sec ( 0.4% of F) + Split-RI-J .... 0.085 sec ( 33.3% of F) + XC integration .... 0.207 sec ( 80.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.061 sec ( 29.5% of XC) + Density eval. .... 0.031 sec ( 15.1% of XC) + XC-Functional eval. .... 0.011 sec ( 5.4% of XC) + XC-Potential eval. .... 0.040 sec ( 19.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.033 sec ( 4.3%) +Orbital Transformation .... 0.003 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.5%) +SOSCF solution .... 0.013 sec ( 1.7%) +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.013223094 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.163027726581 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 16 +Number of basis functions ... 134 +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 ... -0.006672 0.231257 -0.038483 + +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 : -234.1498046324915379 Eh +Basis : AO + X Y Z +Electronic contribution: -0.054434823 1.888127557 -0.314345066 +Nuclear contribution : 0.057856495 -2.005254000 0.333693739 + ----------------------------------------- +Total Dipole Moment : 0.003421671 -0.117126443 0.019348672 + ----------------------------------------- +Magnitude (a.u.) : 0.118763136 +Magnitude (Debye) : 0.301871903 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.156633 0.150076 0.084424 +Rotational constants in MHz : 4695.726087 4499.179341 2530.957020 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000233 -0.118763 -0.000165 +x,y,z [Debye]: 0.000591 -0.301871 -0.000420 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 7.4 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file 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 ... 79.732 sec (= 1.329 min) +Startup calculation ... 18.180 sec (= 0.303 min) 22.8 % +SCF iterations ... 40.347 sec (= 0.672 min) 50.6 % +Property calculations ... 0.634 sec (= 0.011 min) 0.8 % +SCF Gradient evaluation ... 20.471 sec (= 0.341 min) 25.7 % +Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 937 msec diff --git a/Butadien/p_{0,7}/orca_sscc.out b/Butadien/p_{0,7}/orca_sscc.out new file mode 100644 index 0000000..4f6c645 --- /dev/null +++ b/Butadien/p_{0,7}/orca_sscc.out @@ -0,0 +1,3836 @@ + + ***************** + * 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 12:01:55 2026 + * Host name: algochem-pc1 + * Process ID: 36682 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} + *********************************** + + + +*************************************** +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 -0.702780 1.349067 -0.348642 + C -1.484823 0.062473 -0.267559 + C -0.694234 -1.054700 0.429140 + C 0.755359 -1.097025 -0.070272 + C 1.476625 0.227852 0.218527 + C 0.623492 1.425968 -0.113232 + H -1.258693 2.265561 -0.611875 + H -1.776100 -0.256012 -1.296736 + H -2.448648 0.241560 0.257783 + H -0.693134 -0.870301 1.526581 + H -1.193269 -2.034128 0.276421 + H 0.754585 -1.279497 -1.168033 + H 1.305897 -1.944777 0.387800 + H 1.777243 0.276328 1.292219 + H 2.433228 0.279934 -0.346476 + H 1.125252 2.407698 -0.165646 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838 + 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 + 2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957 + 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 + 4 C 6.0000 0 12.011 2.790417 0.430578 0.412956 + 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977 + 6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276 + 7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476 + 8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139 + 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820 + 10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360 + 11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262 + 12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836 + 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 + 14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745 + 15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507809612509 0.00000000 0.00000000 + C 2 1 0 1.535739553261 112.21696364 0.00000000 + C 3 2 1 1.533793863926 111.03226572 315.83656787 + C 4 3 2 1.535880389316 111.02660413 60.48392808 + C 1 2 3 1.349195704813 123.30541268 13.80365465 + H 1 2 3 1.103762713582 117.39447764 194.00247922 + H 2 1 3 1.116010879554 109.22555985 237.50303374 + H 2 1 3 1.112211760933 109.72274370 123.15227832 + H 3 2 1 1.112825660057 109.10820734 75.93053073 + H 3 2 1 1.109791976620 110.37025103 192.50943701 + H 4 3 2 1.112823365580 108.96957260 300.29375387 + H 4 3 2 1.109777229957 110.82586395 183.54466863 + H 5 4 3 1.116035669396 110.17352983 77.90296746 + H 5 4 3 1.112218604566 110.41260697 193.15572270 + H 6 1 2 1.103768144991 119.29291936 181.57290417 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849347229736 0.00000000 0.00000000 + C 2 1 0 2.902127168694 112.21696364 0.00000000 + C 3 2 1 2.898450348710 111.03226572 315.83656787 + C 4 3 2 2.902393310268 111.02660413 60.48392808 + C 1 2 3 2.549610383159 123.30541268 13.80365465 + H 1 2 3 2.085809245504 117.39447764 194.00247922 + H 2 1 3 2.108954924834 109.22555985 237.50303374 + H 2 1 3 2.101775631090 109.72274370 123.15227832 + H 3 2 1 2.102935732308 109.10820734 75.93053073 + H 3 2 1 2.097202901435 110.37025103 192.50943701 + H 4 3 2 2.102931396375 108.96957260 300.29375387 + H 4 3 2 2.097175034281 110.82586395 183.54466863 + H 5 4 3 2.109001770846 110.17352983 77.90296746 + H 5 4 3 2.101788563681 110.41260697 193.15572270 + H 6 1 2 2.085819509379 119.29291936 181.57290417 + +--------------------- +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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H 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 ... 16 +Number of basis functions ... 940 +Number of shells ... 300 +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 ... 4750 + # of shells in Aux-J ... 1110 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4750 + # of shells in Aux-JK ... 1110 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4750 + # of shells in Aux-C ... 1110 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 300 + => 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 ... 45150 +Shell pairs after pre-screening ... 35243 +Total number of primitive shell pairs ... 84477 +Primitive shell pairs kept ... 52994 + la=0 lb=0: 5200 shell pairs + la=1 lb=0: 8325 shell pairs + la=1 lb=1: 3392 shell pairs + la=2 lb=0: 5195 shell pairs + la=2 lb=1: 4209 shell pairs + la=2 lb=2: 1337 shell pairs + la=3 lb=0: 2464 shell pairs + la=3 lb=1: 1977 shell pairs + la=3 lb=2: 1248 shell pairs + la=3 lb=3: 322 shell pairs + la=4 lb=0: 598 shell pairs + la=4 lb=1: 483 shell pairs + la=4 lb=2: 317 shell pairs + la=4 lb=3: 155 shell pairs + la=4 lb=4: 21 shell pairs + +Checking whether 4 symmetric matrices of dimension 940 fit in memory +:Max Core in MB = 4096.00 + MB in use = 50.32 + MB left = 4045.68 + MB needed = 13.50 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910298638 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.138e-05 +Time for diagonalization ... 0.110 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.048 sec +Total time needed ... 0.163 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 ... 71441 +Total number of batches ... 1124 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4465 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 .... 4750 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 46 + Basis Dimension Dim .... 940 + Nuclear Repulsion ENuc .... 235.3989102986 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 45.994329030 + EX = -33.596370154 + EC = -1.495315369 + EX+EC = -35.091685522 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.3 sec +Maximum memory used throughout the entire GUESS-calculation: 83.2 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 -234.2374108674897855 0.00e+00 8.72e-04 2.67e-02 1.49e-01 0.700 3.4 + 2 -234.3285955695763789 -9.12e-02 6.33e-04 1.48e-02 6.75e-02 0.700 2.8 + ***Turning on AO-DIIS*** + 3 -234.3582437864793917 -2.96e-02 2.64e-04 6.37e-03 1.85e-02 0.700 2.4 + 4 -234.3762462856099376 -1.80e-02 4.19e-04 1.12e-02 1.13e-02 0.000 2.4 + 5 -234.4182005732372147 -4.20e-02 1.14e-04 2.79e-03 7.07e-03 0.000 3.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -234.4187218123871901 -5.21e-04 4.36e-05 7.76e-04 1.56e-03 3.1 + *** Restarting incremental Fock matrix formation *** + 7 -234.4187618403579165 -4.00e-05 4.34e-05 7.55e-04 2.69e-04 2.9 + 8 -234.4187643226607918 -2.48e-06 1.08e-05 2.60e-04 1.68e-04 2.3 + 9 -234.4187657073655089 -1.38e-06 9.79e-06 1.61e-04 8.30e-05 2.6 + 10 -234.4187661022553755 -3.95e-07 2.10e-06 5.33e-05 4.83e-05 2.5 + 11 -234.4187666097627414 -5.08e-07 1.47e-06 2.30e-05 7.97e-06 2.6 + 12 -234.4187665420103883 6.78e-08 6.18e-07 1.28e-05 6.03e-06 2.4 + 13 -234.4187664219752207 1.20e-07 7.24e-07 1.29e-05 5.72e-06 2.3 + 14 -234.4187665064980308 -8.45e-08 8.70e-07 4.07e-05 6.62e-06 2.3 + 15 -234.4187663376071384 1.69e-07 7.21e-07 2.05e-05 3.76e-06 2.3 + 16 -234.4187662612208953 7.64e-08 1.16e-06 4.06e-05 4.35e-07 2.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -234.41876656138439 Eh -6378.85893 eV + +Components: +Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV +Electronic Energy : -469.81767686002206 Eh -12784.38893 eV +One Electron Energy: -780.85473593870483 Eh -21248.13760 eV +Two Electron Energy: 311.03705907868277 Eh 8463.74867 eV + +Virial components: +Potential Energy : -467.44013758971721 Eh -12719.69280 eV +Kinetic Energy : 233.02137102833282 Eh 6340.83387 eV +Virial Ratio : 2.00599685568274 + +DFT components: +N(Alpha) : 23.000000672225 electrons +N(Beta) : 23.000000672225 electrons +N(Total) : 46.000001344450 electrons +E(X) : -34.435324507915 Eh +E(C) : -1.494035925606 Eh +E(XC) : -35.929360433521 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.6386e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0629e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1600e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5644e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.3526e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0847e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.886302 -269.0199 + 1 2.0000 -9.886279 -269.0193 + 2 2.0000 -9.882956 -268.9289 + 3 2.0000 -9.882837 -268.9257 + 4 2.0000 -9.880599 -268.8648 + 5 2.0000 -9.880000 -268.8485 + 6 2.0000 -0.753358 -20.4999 + 7 2.0000 -0.668167 -18.1817 + 8 2.0000 -0.664939 -18.0939 + 9 2.0000 -0.552600 -15.0370 + 10 2.0000 -0.534638 -14.5482 + 11 2.0000 -0.452533 -12.3140 + 12 2.0000 -0.439607 -11.9623 + 13 2.0000 -0.394228 -10.7275 + 14 2.0000 -0.376930 -10.2568 + 15 2.0000 -0.359243 -9.7755 + 16 2.0000 -0.343641 -9.3510 + 17 2.0000 -0.335232 -9.1221 + 18 2.0000 -0.332664 -9.0522 + 19 2.0000 -0.283795 -7.7224 + 20 2.0000 -0.275933 -7.5085 + 21 2.0000 -0.265200 -7.2165 + 22 2.0000 -0.210225 -5.7205 + 23 0.0000 -0.022428 -0.6103 + 24 0.0000 -0.009555 -0.2600 + 25 0.0000 0.008373 0.2279 + 26 0.0000 0.010738 0.2922 + 27 0.0000 0.013793 0.3753 + 28 0.0000 0.035198 0.9578 + 29 0.0000 0.035751 0.9728 + 30 0.0000 0.043432 1.1818 + 31 0.0000 0.045291 1.2324 + 32 0.0000 0.065363 1.7786 + 33 0.0000 0.071598 1.9483 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.117831 + 1 C : -0.171530 + 2 C : -0.225655 + 3 C : -0.225128 + 4 C : -0.171260 + 5 C : -0.117748 + 6 H : 0.094954 + 7 H : 0.101258 + 8 H : 0.095902 + 9 H : 0.115475 + 10 H : 0.107508 + 11 H : 0.114906 + 12 H : 0.107475 + 13 H : 0.101178 + 14 H : 0.095979 + 15 H : 0.094517 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.166547 s : 3.166547 + pz : 0.969881 p : 2.844567 + px : 0.934764 + py : 0.939923 + dz2 : 0.006463 d : 0.098390 + dxz : 0.020848 + dyz : 0.010651 + dx2y2 : 0.024894 + dxy : 0.035533 + f0 : 0.001095 f : 0.007851 + f+1 : 0.000881 + f-1 : 0.000573 + f+2 : 0.000835 + f-2 : 0.000774 + f+3 : 0.001143 + f-3 : 0.002551 + g0 : 0.000017 g : 0.000475 + g+1 : 0.000036 + g-1 : 0.000022 + g+2 : 0.000040 + g-2 : 0.000019 + g+3 : 0.000085 + g-3 : 0.000010 + g+4 : 0.000118 + g-4 : 0.000127 + + 1 C s : 3.231366 s : 3.231366 + pz : 0.978038 p : 2.818799 + px : 0.952268 + py : 0.888493 + dz2 : 0.025464 d : 0.114121 + dxz : 0.018440 + dyz : 0.019544 + dx2y2 : 0.033020 + dxy : 0.017653 + f0 : 0.000860 f : 0.006797 + f+1 : 0.000576 + f-1 : 0.001007 + f+2 : 0.000721 + f-2 : 0.001013 + f+3 : 0.000924 + f-3 : 0.001696 + g0 : 0.000045 g : 0.000447 + g+1 : 0.000060 + g-1 : 0.000056 + g+2 : 0.000017 + g-2 : 0.000057 + g+3 : 0.000063 + g-3 : 0.000030 + g+4 : 0.000059 + g-4 : 0.000060 + + 2 C s : 3.239885 s : 3.239885 + pz : 1.007911 p : 2.862126 + px : 0.896326 + py : 0.957888 + dz2 : 0.036593 d : 0.116073 + dxz : 0.016243 + dyz : 0.010379 + dx2y2 : 0.022352 + dxy : 0.030505 + f0 : 0.000815 f : 0.007129 + f+1 : 0.001139 + f-1 : 0.000846 + f+2 : 0.000990 + f-2 : 0.000715 + f+3 : 0.001111 + f-3 : 0.001513 + g0 : 0.000092 g : 0.000443 + g+1 : 0.000041 + g-1 : 0.000052 + g+2 : 0.000027 + g-2 : 0.000027 + g+3 : 0.000046 + g-3 : 0.000023 + g+4 : 0.000058 + g-4 : 0.000077 + + 3 C s : 3.239450 s : 3.239450 + pz : 1.027274 p : 2.861941 + px : 0.899938 + py : 0.934729 + dz2 : 0.031592 d : 0.116164 + dxz : 0.015994 + dyz : 0.015767 + dx2y2 : 0.020618 + dxy : 0.032193 + f0 : 0.001136 f : 0.007131 + f+1 : 0.000888 + f-1 : 0.000466 + f+2 : 0.000772 + f-2 : 0.001019 + f+3 : 0.001037 + f-3 : 0.001813 + g0 : 0.000089 g : 0.000443 + g+1 : 0.000046 + g-1 : 0.000060 + g+2 : 0.000024 + g-2 : 0.000016 + g+3 : 0.000056 + g-3 : 0.000012 + g+4 : 0.000070 + g-4 : 0.000071 + + 4 C s : 3.230604 s : 3.230604 + pz : 0.990876 p : 2.819062 + px : 0.951904 + py : 0.876282 + dz2 : 0.025416 d : 0.114350 + dxz : 0.019228 + dyz : 0.017507 + dx2y2 : 0.034077 + dxy : 0.018122 + f0 : 0.001046 f : 0.006797 + f+1 : 0.000542 + f-1 : 0.000707 + f+2 : 0.000727 + f-2 : 0.000969 + f+3 : 0.000997 + f-3 : 0.001809 + g0 : 0.000072 g : 0.000447 + g+1 : 0.000078 + g-1 : 0.000036 + g+2 : 0.000016 + g-2 : 0.000037 + g+3 : 0.000056 + g-3 : 0.000010 + g+4 : 0.000073 + g-4 : 0.000068 + + 5 C s : 3.166606 s : 3.166606 + pz : 0.966654 p : 2.844340 + px : 0.928642 + py : 0.949044 + dz2 : 0.009355 d : 0.098476 + dxz : 0.021024 + dyz : 0.007806 + dx2y2 : 0.025745 + dxy : 0.034546 + f0 : 0.000912 f : 0.007850 + f+1 : 0.000967 + f-1 : 0.000833 + f+2 : 0.000737 + f-2 : 0.000716 + f+3 : 0.001218 + f-3 : 0.002467 + g0 : 0.000027 g : 0.000475 + g+1 : 0.000032 + g-1 : 0.000009 + g+2 : 0.000043 + g-2 : 0.000029 + g+3 : 0.000075 + g-3 : 0.000014 + g+4 : 0.000112 + g-4 : 0.000134 + + 6 H s : 0.859636 s : 0.859636 + pz : 0.017352 p : 0.041719 + px : 0.011792 + py : 0.012575 + dz2 : 0.000416 d : 0.003662 + dxz : 0.000526 + dyz : 0.000776 + dx2y2 : 0.001232 + dxy : 0.000713 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000002 + f-3 : 0.000009 + + 7 H s : 0.851867 s : 0.851867 + pz : 0.012875 p : 0.042634 + px : 0.016563 + py : 0.013195 + dz2 : 0.000935 d : 0.004204 + dxz : 0.001408 + dyz : 0.001222 + dx2y2 : 0.000222 + dxy : 0.000416 + f0 : 0.000010 f : 0.000037 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000000 + + 8 H s : 0.859966 s : 0.859966 + pz : 0.013394 p : 0.039937 + px : 0.012765 + py : 0.013779 + dz2 : 0.001050 d : 0.004158 + dxz : 0.000757 + dyz : 0.000399 + dx2y2 : 0.000535 + dxy : 0.001416 + f0 : 0.000001 f : 0.000038 + f+1 : 0.000013 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000009 + + 9 H s : 0.841445 s : 0.841445 + pz : 0.011257 p : 0.039038 + px : 0.013360 + py : 0.014421 + dz2 : 0.000481 d : 0.004008 + dxz : 0.001650 + dyz : 0.001562 + dx2y2 : 0.000151 + dxy : 0.000163 + f0 : 0.000004 f : 0.000035 + f+1 : 0.000014 + f-1 : 0.000014 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 10 H s : 0.851781 s : 0.851781 + pz : 0.014003 p : 0.036669 + px : 0.011918 + py : 0.010748 + dz2 : 0.000293 d : 0.004007 + dxz : 0.000355 + dyz : 0.001323 + dx2y2 : 0.001283 + dxy : 0.000753 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000014 + + 11 H s : 0.841957 s : 0.841957 + pz : 0.010607 p : 0.039090 + px : 0.013490 + py : 0.014993 + dz2 : 0.000494 d : 0.004012 + dxz : 0.001660 + dyz : 0.001564 + dx2y2 : 0.000137 + dxy : 0.000157 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000014 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.851736 s : 0.851736 + pz : 0.013669 p : 0.036744 + px : 0.011759 + py : 0.011316 + dz2 : 0.000924 d : 0.004009 + dxz : 0.000467 + dyz : 0.000720 + dx2y2 : 0.001323 + dxy : 0.000574 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000004 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000011 + + 13 H s : 0.851940 s : 0.851940 + pz : 0.012699 p : 0.042640 + px : 0.016626 + py : 0.013315 + dz2 : 0.000768 d : 0.004204 + dxz : 0.001516 + dyz : 0.001511 + dx2y2 : 0.000115 + dxy : 0.000295 + f0 : 0.000010 f : 0.000037 + f+1 : 0.000011 + f-1 : 0.000010 + f+2 : 0.000002 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.859853 s : 0.859853 + pz : 0.013727 p : 0.039970 + px : 0.012821 + py : 0.013422 + dz2 : 0.001205 d : 0.004161 + dxz : 0.000664 + dyz : 0.000356 + dx2y2 : 0.000474 + dxy : 0.001462 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000015 + f-1 : 0.000000 + f+2 : 0.000003 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000010 + + 15 H s : 0.860010 s : 0.860010 + pz : 0.018036 p : 0.041774 + px : 0.011752 + py : 0.011986 + dz2 : 0.000198 d : 0.003669 + dxz : 0.000451 + dyz : 0.001051 + dx2y2 : 0.001145 + dxy : 0.000825 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000002 + f-2 : 0.000008 + f+3 : 0.000002 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.092070 + 1 C : 0.121624 + 2 C : 0.142208 + 3 C : 0.142295 + 4 C : 0.121663 + 5 C : 0.092041 + 6 H : -0.091535 + 7 H : -0.065048 + 8 H : -0.066614 + 9 H : -0.063116 + 10 H : -0.069598 + 11 H : -0.063174 + 12 H : -0.069610 + 13 H : -0.065052 + 14 H : -0.066623 + 15 H : -0.091531 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.606388 s : 2.606388 + pz : 0.798639 p : 2.729597 + px : 1.004028 + py : 0.926930 + dz2 : 0.038797 d : 0.521829 + dxz : 0.089889 + dyz : 0.056596 + dx2y2 : 0.142797 + dxy : 0.193750 + f0 : 0.003408 f : 0.047651 + f+1 : 0.003765 + f-1 : 0.002459 + f+2 : 0.007336 + f-2 : 0.004719 + f+3 : 0.007947 + f-3 : 0.018017 + g0 : 0.000170 g : 0.002465 + g+1 : 0.000374 + g-1 : 0.000207 + g+2 : 0.000279 + g-2 : 0.000227 + g+3 : 0.000218 + g-3 : 0.000101 + g+4 : 0.000332 + g-4 : 0.000556 + + 1 C s : 2.542815 s : 2.542815 + pz : 0.920226 p : 2.732201 + px : 0.910477 + py : 0.901498 + dz2 : 0.105603 d : 0.549215 + dxz : 0.089933 + dyz : 0.099054 + dx2y2 : 0.138371 + dxy : 0.116254 + f0 : 0.006400 f : 0.052698 + f+1 : 0.004519 + f-1 : 0.007703 + f+2 : 0.006543 + f-2 : 0.007428 + f+3 : 0.007781 + f-3 : 0.012323 + g0 : 0.000088 g : 0.001446 + g+1 : 0.000124 + g-1 : 0.000171 + g+2 : 0.000061 + g-2 : 0.000177 + g+3 : 0.000192 + g-3 : 0.000136 + g+4 : 0.000270 + g-4 : 0.000227 + + 2 C s : 2.540882 s : 2.540882 + pz : 0.916227 p : 2.714541 + px : 0.887154 + py : 0.911160 + dz2 : 0.152705 d : 0.549048 + dxz : 0.089262 + dyz : 0.050542 + dx2y2 : 0.116470 + dxy : 0.140068 + f0 : 0.005728 f : 0.051944 + f+1 : 0.008150 + f-1 : 0.005719 + f+2 : 0.008154 + f-2 : 0.006393 + f+3 : 0.007882 + f-3 : 0.009918 + g0 : 0.000185 g : 0.001377 + g+1 : 0.000049 + g-1 : 0.000050 + g+2 : 0.000179 + g-2 : 0.000166 + g+3 : 0.000131 + g-3 : 0.000220 + g+4 : 0.000121 + g-4 : 0.000276 + + 3 C s : 2.540896 s : 2.540896 + pz : 0.924776 p : 2.714530 + px : 0.889133 + py : 0.900621 + dz2 : 0.127661 d : 0.548967 + dxz : 0.084535 + dyz : 0.074306 + dx2y2 : 0.115163 + dxy : 0.147301 + f0 : 0.007033 f : 0.051935 + f+1 : 0.006576 + f-1 : 0.003894 + f+2 : 0.006936 + f-2 : 0.007821 + f+3 : 0.007737 + f-3 : 0.011940 + g0 : 0.000147 g : 0.001377 + g+1 : 0.000055 + g-1 : 0.000095 + g+2 : 0.000204 + g-2 : 0.000090 + g+3 : 0.000181 + g-3 : 0.000115 + g+4 : 0.000238 + g-4 : 0.000252 + + 4 C s : 2.542827 s : 2.542827 + pz : 0.926640 p : 2.732216 + px : 0.910952 + py : 0.894623 + dz2 : 0.104722 d : 0.549160 + dxz : 0.090144 + dyz : 0.088830 + dx2y2 : 0.145590 + dxy : 0.119873 + f0 : 0.006741 f : 0.052689 + f+1 : 0.003890 + f-1 : 0.006445 + f+2 : 0.007056 + f-2 : 0.007764 + f+3 : 0.008120 + f-3 : 0.012673 + g0 : 0.000106 g : 0.001446 + g+1 : 0.000094 + g-1 : 0.000126 + g+2 : 0.000091 + g-2 : 0.000184 + g+3 : 0.000208 + g-3 : 0.000097 + g+4 : 0.000303 + g-4 : 0.000237 + + 5 C s : 2.606384 s : 2.606384 + pz : 0.795678 p : 2.729618 + px : 1.002751 + py : 0.931189 + dz2 : 0.052527 d : 0.521842 + dxz : 0.093373 + dyz : 0.039211 + dx2y2 : 0.148010 + dxy : 0.188721 + f0 : 0.002413 f : 0.047649 + f+1 : 0.004113 + f-1 : 0.003978 + f+2 : 0.006580 + f-2 : 0.004784 + f+3 : 0.008293 + f-3 : 0.017488 + g0 : 0.000234 g : 0.002465 + g+1 : 0.000330 + g-1 : 0.000125 + g+2 : 0.000301 + g-2 : 0.000321 + g+3 : 0.000174 + g-3 : 0.000128 + g+4 : 0.000250 + g-4 : 0.000601 + + 6 H s : 0.799842 s : 0.799842 + pz : 0.068968 p : 0.231081 + px : 0.066967 + py : 0.095146 + dz2 : 0.006235 d : 0.058985 + dxz : 0.006385 + dyz : 0.012610 + dx2y2 : 0.019026 + dxy : 0.014729 + f0 : 0.000138 f : 0.001626 + f+1 : 0.000096 + f-1 : 0.000204 + f+2 : 0.000119 + f-2 : 0.000276 + f+3 : 0.000266 + f-3 : 0.000527 + + 7 H s : 0.767885 s : 0.767885 + pz : 0.105780 p : 0.233931 + px : 0.064949 + py : 0.063201 + dz2 : 0.017969 d : 0.061608 + dxz : 0.019593 + dyz : 0.017109 + dx2y2 : 0.002533 + dxy : 0.004404 + f0 : 0.000454 f : 0.001625 + f+1 : 0.000432 + f-1 : 0.000346 + f+2 : 0.000157 + f-2 : 0.000209 + f+3 : 0.000019 + f-3 : 0.000009 + + 8 H s : 0.771805 s : 0.771805 + pz : 0.074537 p : 0.231329 + px : 0.097365 + py : 0.059427 + dz2 : 0.013632 d : 0.061833 + dxz : 0.014036 + dyz : 0.005005 + dx2y2 : 0.011577 + dxy : 0.017583 + f0 : 0.000099 f : 0.001647 + f+1 : 0.000477 + f-1 : 0.000033 + f+2 : 0.000233 + f-2 : 0.000238 + f+3 : 0.000219 + f-3 : 0.000349 + + 9 H s : 0.769396 s : 0.769396 + pz : 0.111063 p : 0.230154 + px : 0.057694 + py : 0.061398 + dz2 : 0.017603 d : 0.061917 + dxz : 0.021616 + dyz : 0.020699 + dx2y2 : 0.000991 + dxy : 0.001007 + f0 : 0.000473 f : 0.001650 + f+1 : 0.000568 + f-1 : 0.000515 + f+2 : 0.000048 + f-2 : 0.000044 + f+3 : 0.000002 + f-3 : 0.000001 + + 10 H s : 0.778385 s : 0.778385 + pz : 0.063548 p : 0.228263 + px : 0.067525 + py : 0.097190 + dz2 : 0.006101 d : 0.061299 + dxz : 0.004258 + dyz : 0.016901 + dx2y2 : 0.018508 + dxy : 0.015532 + f0 : 0.000178 f : 0.001651 + f+1 : 0.000083 + f-1 : 0.000217 + f+2 : 0.000135 + f-2 : 0.000218 + f+3 : 0.000267 + f-3 : 0.000553 + + 11 H s : 0.769441 s : 0.769441 + pz : 0.112952 p : 0.230169 + px : 0.057831 + py : 0.059386 + dz2 : 0.016881 d : 0.061915 + dxz : 0.021828 + dyz : 0.021512 + dx2y2 : 0.000869 + dxy : 0.000825 + f0 : 0.000434 f : 0.001649 + f+1 : 0.000563 + f-1 : 0.000551 + f+2 : 0.000050 + f-2 : 0.000049 + f+3 : 0.000002 + f-3 : 0.000001 + + 12 H s : 0.778380 s : 0.778380 + pz : 0.071660 p : 0.228276 + px : 0.069808 + py : 0.086808 + dz2 : 0.012533 d : 0.061302 + dxz : 0.006806 + dyz : 0.011519 + dx2y2 : 0.017513 + dxy : 0.012932 + f0 : 0.000090 f : 0.001652 + f+1 : 0.000162 + f-1 : 0.000349 + f+2 : 0.000176 + f-2 : 0.000230 + f+3 : 0.000214 + f-3 : 0.000431 + + 13 H s : 0.767881 s : 0.767881 + pz : 0.110441 p : 0.233941 + px : 0.065436 + py : 0.058063 + dz2 : 0.017297 d : 0.061606 + dxz : 0.021247 + dyz : 0.019341 + dx2y2 : 0.001011 + dxy : 0.002710 + f0 : 0.000461 f : 0.001625 + f+1 : 0.000504 + f-1 : 0.000432 + f+2 : 0.000068 + f-2 : 0.000149 + f+3 : 0.000003 + f-3 : 0.000007 + + 14 H s : 0.771780 s : 0.771780 + pz : 0.077078 p : 0.231360 + px : 0.096927 + py : 0.057355 + dz2 : 0.015378 d : 0.061836 + dxz : 0.013631 + dyz : 0.004546 + dx2y2 : 0.010796 + dxy : 0.017485 + f0 : 0.000123 f : 0.001647 + f+1 : 0.000516 + f-1 : 0.000002 + f+2 : 0.000227 + f-2 : 0.000240 + f+3 : 0.000184 + f-3 : 0.000354 + + 15 H s : 0.799833 s : 0.799833 + pz : 0.065795 p : 0.231085 + px : 0.064145 + py : 0.101145 + dz2 : 0.004414 d : 0.058987 + dxz : 0.004671 + dyz : 0.014695 + dx2y2 : 0.018820 + dxy : 0.016388 + f0 : 0.000207 f : 0.001626 + f+1 : 0.000061 + f-1 : 0.000130 + f+2 : 0.000104 + f-2 : 0.000258 + f+3 : 0.000285 + f-3 : 0.000583 + + + + ***************************** + * 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 6.1178 6.0000 -0.1178 3.9300 3.9300 -0.0000 + 1 C 6.1715 6.0000 -0.1715 3.9116 3.9116 0.0000 + 2 C 6.2257 6.0000 -0.2257 3.8621 3.8621 -0.0000 + 3 C 6.2251 6.0000 -0.2251 3.8626 3.8626 -0.0000 + 4 C 6.1713 6.0000 -0.1713 3.9129 3.9129 -0.0000 + 5 C 6.1177 6.0000 -0.1177 3.9306 3.9306 -0.0000 + 6 H 0.9050 1.0000 0.0950 1.0196 1.0196 -0.0000 + 7 H 0.8987 1.0000 0.1013 1.0092 1.0092 0.0000 + 8 H 0.9041 1.0000 0.0959 1.0042 1.0042 0.0000 + 9 H 0.8845 1.0000 0.1155 1.0180 1.0180 -0.0000 + 10 H 0.8925 1.0000 0.1075 0.9944 0.9944 -0.0000 + 11 H 0.8851 1.0000 0.1149 1.0181 1.0181 0.0000 + 12 H 0.8925 1.0000 0.1075 0.9947 0.9947 -0.0000 + 13 H 0.8988 1.0000 0.1012 1.0094 1.0094 -0.0000 + 14 H 0.9040 1.0000 0.0960 1.0043 1.0043 0.0000 + 15 H 0.9055 1.0000 0.0945 1.0198 1.0198 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9956 B( 0-C , 5-C ) : 1.8612 B( 0-C , 6-H ) : 0.9814 +B( 1-C , 2-C ) : 0.9403 B( 1-C , 7-H ) : 0.9667 B( 1-C , 8-H ) : 0.9682 +B( 2-C , 3-C ) : 0.9391 B( 2-C , 9-H ) : 0.9761 B( 2-C , 10-H ) : 0.9787 +B( 3-C , 4-C ) : 0.9408 B( 3-C , 11-H ) : 0.9761 B( 3-C , 12-H ) : 0.9789 +B( 4-C , 5-C ) : 0.9960 B( 4-C , 13-H ) : 0.9666 B( 4-C , 14-H ) : 0.9684 +B( 5-C , 15-H ) : 0.9815 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 44 sec + +Total time .... 44.833 sec +Sum of individual times .... 42.805 sec ( 95.5%) + +SCF preparation .... 0.589 sec ( 1.3%) +Fock matrix formation .... 36.974 sec ( 82.5%) + Startup .... 0.101 sec ( 0.3% of F) + Split-RI-J .... 30.100 sec ( 81.4% of F) + XC integration .... 8.301 sec ( 22.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.131 sec ( 13.6% of XC) + Density eval. .... 2.305 sec ( 27.8% of XC) + XC-Functional eval. .... 0.047 sec ( 0.6% of XC) + XC-Potential eval. .... 3.425 sec ( 41.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.420 sec ( 0.9%) +Total Energy calculation .... 0.168 sec ( 0.4%) +Population analysis .... 0.183 sec ( 0.4%) +Orbital Transformation .... 0.471 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.910 sec ( 4.3%) +SOSCF solution .... 2.089 sec ( 4.7%) +Finished LeanSCF after 44.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 106.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 940 +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 ( 10 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 10 nuclei) +Geometric perturbations ... NO ( 16 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0067, 0.2313, -0.0385) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.3 sec) + +Property integrals calculated in 3.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 106.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -234.418766561384 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 940 +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 ... -0.006672 0.231258 -0.038484 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 48 perturbations) +Nucleus-orbit perturbations ... YES ( 24 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 24 +Total number of triplet perturbations ... 56 +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 ... 940 +Dimension of the CPSCF-problem ... 21091 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 24 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.0943e-17 ( 0.6 sec 24/ 24 done) + +CP-SCF equations solved in 0.6 sec +Response densities calculated in 0.4 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 940 +Dimension of the CPSCF-problem ... 21091 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 56 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.9812e-01 ( 7.8 sec 0/ 56 done) + ITERATION 1: ||err||_max = 8.1344e-02 ( 7.8 sec 0/ 56 done) + ITERATION 2: ||err||_max = 2.1847e-02 ( 7.8 sec 0/ 56 done) + ITERATION 3: ||err||_max = 2.0212e-03 ( 7.9 sec 10/ 56 done) + ITERATION 4: ||err||_max = 2.6514e-04 ( 6.5 sec 49/ 56 done) + ITERATION 5: ||err||_max = 2.4391e-05 ( 1.0 sec 56/ 56 done) + +CP-SCF equations solved in 38.9 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 846.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 940 +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 ... -0.006672 0.231258 -0.038484 + +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 ( 10 nuclei, 43 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 : -234.4187665613843876 Eh +Basis : AO + X Y Z +Electronic contribution: -0.053377260 1.851186395 -0.308187699 +Nuclear contribution : 0.057857428 -2.005255843 0.333694761 + ----------------------------------------- +Total Dipole Moment : 0.004480168 -0.154069448 0.025507062 + ----------------------------------------- +Magnitude (a.u.) : 0.156230845 +Magnitude (Debye) : 0.397107248 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.156633 0.150076 0.084424 +Rotational constants in MHz : 4695.726007 4499.179405 2530.956985 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000290 -0.156230 -0.000161 +x,y,z [Debye]: 0.000737 -0.397106 -0.000408 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 43 + ---- + Number of nuclear pairs to calculate DSO terms: 43 + Number of nuclear pairs to calculate PSO terms: 43 + Number of nuclear pairs to calculate FC terms: 43 + Number of nuclear pairs to calculate SD terms: 43 + Number of nuclear pairs to calculate SD/FC terms: 43 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.3 sec) + +Processing PSO nuclear pairs ... done ( 0.7 sec) +Processing SD/FC nuclear pairs ... done ( 1.4 sec) + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8805 2.7069 -0.3613 + -1.0502 2.6172 -0.3355 + -0.3543 4.6718 -2.3095 +Paramagnetic contribution to J (Hz): + 2.5922 -2.4684 0.3860 + 1.2429 -1.9455 0.5955 + 0.4349 -4.4418 1.9699 +Fermi-contact contribution to J (Hz): + 2.1451 0.0000 0.0000 + 0.0000 2.1451 0.0000 + 0.0000 0.0000 2.1451 +Spin-dipolar contribution to J (Hz): + 0.0085 0.1114 0.1133 + -0.0376 0.0719 -0.0932 + 0.0196 0.0594 0.0301 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3366 -0.6962 -0.1883 + -0.6962 0.1951 0.0716 + -0.1883 0.0716 0.1415 + +Total spin-spin coupling tensor J (Hz): + 1.5286 -0.3463 -0.0503 + -0.5411 3.0838 0.2385 + -0.0881 0.3610 1.9770 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -2.016 -3.056 2.499 iso= -0.858 + J[6,7](PSO) 1.913 2.662 -1.959 iso= 0.872 + J[6,7](FC) 2.145 2.145 2.145 iso= 2.145 + J[6,7](SD) 0.031 0.048 0.032 iso= 0.037 + J[6,7](SD/FC) -0.661 0.105 0.556 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) 1.412 1.905 3.273 iso= 2.196 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6619 5.9282 -1.7163 + -0.5682 1.2334 -0.8433 + -0.1036 -2.8480 -0.3380 +Paramagnetic contribution to J (Hz): + 1.5525 -5.4030 1.5396 + 1.0347 -0.7514 0.4743 + -0.0981 2.4956 0.0457 +Fermi-contact contribution to J (Hz): + 5.6502 0.0000 0.0000 + 0.0000 5.6502 0.0000 + 0.0000 0.0000 5.6502 +Spin-dipolar contribution to J (Hz): + 0.2121 0.0558 -0.1316 + -0.0467 0.1991 0.0190 + 0.0244 -0.0706 0.0186 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5111 -0.1583 0.0501 + -0.1583 0.1754 -0.3734 + 0.0501 -0.3734 0.3356 + +Total spin-spin coupling tensor J (Hz): + 5.2417 0.4227 -0.2581 + 0.2614 6.5067 -0.7234 + -0.1272 -0.7964 5.7121 + + Diagonalized JT*J matrix: + + J[6,8](DSO) -2.731 -1.414 3.378 iso= -0.256 + J[6,8](PSO) 2.427 1.024 -2.604 iso= 0.282 + J[6,8](FC) 5.650 5.650 5.650 iso= 5.650 + J[6,8](SD) 0.209 0.032 0.188 iso= 0.143 + J[6,8](SD/FC) -0.400 -0.039 0.439 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) 5.155 5.253 7.052 iso= 5.820 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8375 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5911 -0.1093 -0.0020 + -1.0269 -0.3127 -0.7041 + 1.1055 -3.3753 -0.9992 +Paramagnetic contribution to J (Hz): + 2.4536 0.0855 0.0013 + 0.9267 0.4106 0.5401 + -1.0689 3.2220 0.9507 +Fermi-contact contribution to J (Hz): + -0.5048 0.0000 0.0000 + 0.0000 -0.5048 0.0000 + 0.0000 0.0000 -0.5048 +Spin-dipolar contribution to J (Hz): + -0.0421 -0.0023 -0.0119 + -0.0285 -0.0471 0.0381 + -0.0155 0.0088 -0.0097 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2276 0.0500 -0.0382 + 0.0500 -0.0920 0.1080 + -0.0382 0.1080 -0.1354 + +Total spin-spin coupling tensor J (Hz): + -0.4568 0.0240 -0.0508 + -0.0787 -0.5460 -0.0178 + -0.0170 -0.0365 -0.6984 + + Diagonalized JT*J matrix: + + J[6,9](DSO) -2.273 -0.007 -1.623 iso= -1.301 + J[6,9](PSO) 2.179 0.114 1.522 iso= 1.272 + J[6,9](FC) -0.505 -0.505 -0.505 iso= -0.505 + J[6,9](SD) -0.030 -0.061 -0.008 iso= -0.033 + J[6,9](SD/FC) 0.183 -0.087 -0.095 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,9](Total) -0.447 -0.546 -0.709 iso= -0.567 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3910 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2074 0.8303 -0.2447 + -0.9997 0.7732 -0.8988 + 0.1254 -0.3783 -2.6995 +Paramagnetic contribution to J (Hz): + 3.0913 -0.8282 0.2355 + 0.9753 -0.5560 0.8312 + -0.1273 0.3153 2.6307 +Fermi-contact contribution to J (Hz): + 1.2342 0.0000 0.0000 + 0.0000 1.2342 0.0000 + 0.0000 0.0000 1.2342 +Spin-dipolar contribution to J (Hz): + -0.0006 0.0221 -0.0016 + -0.0277 -0.0149 0.0013 + -0.0081 0.0150 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0874 0.0262 -0.0803 + 0.0262 -0.3175 0.1369 + -0.0803 0.1369 0.2301 + +Total spin-spin coupling tensor J (Hz): + 1.2049 0.0504 -0.0912 + -0.0258 1.1189 0.0705 + -0.0903 0.0890 1.4070 + + Diagonalized JT*J matrix: + + J[6,10](DSO) 0.339 -2.671 -2.802 iso= -1.711 + J[6,10](PSO) -0.149 2.594 2.720 iso= 1.722 + J[6,10](FC) 1.234 1.234 1.234 iso= 1.234 + J[6,10](SD) -0.014 -0.005 0.016 iso= -0.001 + J[6,10](SD/FC) -0.324 0.035 0.289 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,10](Total) 1.086 1.188 1.457 iso= 1.244 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1146 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5426 -1.4254 0.2350 + -1.5539 0.2925 -0.4539 + -1.1110 1.8806 -2.2544 +Paramagnetic contribution to J (Hz): + 1.4773 1.3096 -0.2350 + 1.4187 -0.2316 0.4448 + 1.0930 -1.8430 2.1488 +Fermi-contact contribution to J (Hz): + 0.1382 0.0000 0.0000 + 0.0000 0.1382 0.0000 + 0.0000 0.0000 0.1382 +Spin-dipolar contribution to J (Hz): + -0.0196 -0.0375 -0.0116 + 0.0410 -0.0373 -0.0106 + -0.0039 0.0060 0.0017 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0057 0.1019 0.0249 + 0.1019 -0.0451 -0.0144 + 0.0249 -0.0144 0.0507 + +Total spin-spin coupling tensor J (Hz): + 0.0477 -0.0515 0.0133 + 0.0077 0.1166 -0.0341 + 0.0031 0.0292 0.0850 + + Diagonalized JT*J matrix: + + J[6,11](DSO) -1.740 -1.845 0.081 iso= -1.168 + J[6,11](PSO) 1.655 1.752 -0.013 iso= 1.131 + J[6,11](FC) 0.138 0.138 0.138 iso= 0.138 + J[6,11](SD) -0.018 -0.002 -0.035 iso= -0.018 + J[6,11](SD/FC) 0.009 0.043 -0.052 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,11](Total) 0.043 0.086 0.120 iso= 0.083 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0987 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9459 -2.0751 0.8134 + -0.7623 -2.0775 -0.2937 + 2.1044 -1.9630 -1.6963 +Paramagnetic contribution to J (Hz): + 1.0083 1.9374 -0.7058 + 0.7083 2.0221 0.2624 + -2.0229 1.8972 1.6346 +Fermi-contact contribution to J (Hz): + -3.2421 0.0000 0.0000 + 0.0000 -3.2421 0.0000 + 0.0000 0.0000 -3.2421 +Spin-dipolar contribution to J (Hz): + 0.0426 -0.0083 -0.0095 + 0.0269 0.0374 -0.0338 + 0.0154 -0.0230 0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4663 0.8155 -0.0594 + 0.8155 -0.2438 0.2291 + -0.0594 0.2291 -0.2226 + +Total spin-spin coupling tensor J (Hz): + -2.6707 0.6695 0.0387 + 0.7884 -3.5039 0.1640 + 0.0375 0.1403 -3.5245 + + Diagonalized JT*J matrix: + + J[6,13](DSO) -2.381 -2.533 0.195 iso= -1.573 + J[6,13](PSO) 2.337 2.430 -0.102 iso= 1.555 + J[6,13](FC) -3.242 -3.242 -3.242 iso= -3.242 + J[6,13](SD) 0.047 -0.007 0.042 iso= 0.027 + J[6,13](SD/FC) 1.001 -0.152 -0.849 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,13](Total) -2.239 -3.504 -3.956 iso= -3.233 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2004 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0945 -2.7112 0.7964 + -0.7478 -2.1300 -0.1975 + -0.5867 0.4052 -2.7431 +Paramagnetic contribution to J (Hz): + 0.0289 2.5656 -0.7820 + 0.6382 2.0808 0.2208 + 0.6210 -0.4198 2.6413 +Fermi-contact contribution to J (Hz): + -1.7064 0.0000 0.0000 + 0.0000 -1.7064 0.0000 + 0.0000 0.0000 -1.7064 +Spin-dipolar contribution to J (Hz): + 0.0037 0.0032 0.0087 + -0.0203 0.0484 0.0118 + 0.0046 0.0110 -0.0137 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1776 0.5115 -0.0536 + 0.5115 -0.1737 0.1228 + -0.0536 0.1228 -0.0038 + +Total spin-spin coupling tensor J (Hz): + -1.4017 0.3692 -0.0306 + 0.3817 -1.8810 0.1579 + -0.0148 0.1192 -1.8257 + + Diagonalized JT*J matrix: + + J[6,14](DSO) -1.911 -2.220 -0.648 iso= -1.593 + J[6,14](PSO) 1.886 2.149 0.716 iso= 1.584 + J[6,14](FC) -1.706 -1.706 -1.706 iso= -1.706 + J[6,14](SD) 0.009 -0.002 0.031 iso= 0.013 + J[6,14](SD/FC) 0.530 0.006 -0.536 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,14](Total) -1.192 -1.774 -2.142 iso= -1.703 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7472 -3.2664 1.5418 + 4.0087 -3.6047 1.1606 + 0.3729 -0.2709 -1.1783 +Paramagnetic contribution to J (Hz): + -2.8715 3.6074 -1.3252 + -4.1469 2.4354 -1.0871 + -0.0799 0.4555 0.7172 +Fermi-contact contribution to J (Hz): + 10.6105 0.0000 0.0000 + 0.0000 10.6105 0.0000 + 0.0000 0.0000 10.6105 +Spin-dipolar contribution to J (Hz): + 0.1766 -0.4020 0.1249 + 0.4312 -0.0045 0.0433 + -0.0098 -0.0931 -0.1598 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3499 -0.0244 -0.0528 + -0.0244 0.2204 -0.0171 + -0.0528 -0.0171 0.1296 + +Total spin-spin coupling tensor J (Hz): + 11.3128 -0.0855 0.2887 + 0.2687 9.6570 0.0997 + 0.2305 0.0745 10.1192 + + Diagonalized JT*J matrix: + + J[6,15](DSO) -3.689 -1.298 3.951 iso= -0.345 + J[6,15](PSO) 2.495 0.808 -3.022 iso= 0.094 + J[6,15](FC) 10.610 10.610 10.610 iso= 10.610 + J[6,15](SD) -0.001 -0.173 0.186 iso= 0.004 + J[6,15](SD/FC) 0.224 0.128 -0.352 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,15](Total) 9.640 10.076 11.373 iso= 10.363 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.9383 -3.3508 -10.7426 + -0.0702 -4.3591 3.3556 + -0.2951 3.2087 4.8619 +Paramagnetic contribution to J (Hz): + 5.8560 2.8769 9.2851 + -0.1948 3.3148 -2.2838 + -0.5104 -2.1506 -2.8710 +Fermi-contact contribution to J (Hz): + -19.2267 0.0000 0.0000 + 0.0000 -19.2267 0.0000 + 0.0000 0.0000 -19.2267 +Spin-dipolar contribution to J (Hz): + 0.8639 -0.1219 -0.3478 + 0.1252 -0.1940 0.2853 + 0.4879 0.2897 0.6409 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.5426 -0.1381 -0.4533 + -0.1381 3.5619 -1.6672 + -0.4533 -1.6672 -1.0210 + +Total spin-spin coupling tensor J (Hz): + -20.9877 -0.7339 -2.2586 + -0.2780 -16.9031 -0.3101 + -0.7709 -0.3193 -17.6159 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -5.205 8.050 -8.280 iso= -1.812 + J[7,8](PSO) 3.888 -5.298 7.710 iso= 2.100 + J[7,8](FC) -19.227 -19.227 -19.227 iso= -19.227 + J[7,8](SD) -0.269 0.688 0.891 iso= 0.437 + J[7,8](SD/FC) 4.031 -1.300 -2.733 iso= -0.001 + --------------- --------------- --------------- --------------- + J[7,8](Total) -16.782 -17.087 -21.639 iso= -18.502 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0857 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3901 0.2053 1.2351 + -0.4963 -5.1222 -1.1300 + 3.0606 -0.3365 1.8628 +Paramagnetic contribution to J (Hz): + 4.2034 -0.3031 -0.8818 + 0.3874 4.8484 0.9053 + -2.7389 0.0767 -1.4332 +Fermi-contact contribution to J (Hz): + 12.3022 0.0000 0.0000 + 0.0000 12.3022 0.0000 + 0.0000 0.0000 12.3022 +Spin-dipolar contribution to J (Hz): + 0.0252 0.0362 -0.0222 + 0.0135 0.0211 0.0389 + -0.0416 0.0143 -0.0256 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0657 0.3681 -0.2307 + 0.3681 -0.2469 0.5597 + -0.2307 0.5597 0.3137 + +Total spin-spin coupling tensor J (Hz): + 12.0750 0.3065 0.1003 + 0.2727 11.8026 0.3738 + 0.0494 0.3142 13.0199 + + Diagonalized JT*J matrix: + + J[7,9](DSO) -4.021 -5.017 1.388 iso= -2.550 + J[7,9](PSO) 4.006 4.681 -1.069 iso= 2.540 + J[7,9](FC) 12.302 12.302 12.302 iso= 12.302 + J[7,9](SD) -0.013 0.048 -0.014 iso= 0.007 + J[7,9](SD/FC) -0.701 0.179 0.524 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,9](Total) 11.573 12.193 13.132 iso= 12.299 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4446 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6618 0.6550 -0.5042 + -2.9137 0.7291 -6.3417 + 0.6583 -0.2561 0.9814 +Paramagnetic contribution to J (Hz): + 1.3155 -0.8323 0.7256 + 2.6330 -0.4177 5.6940 + -0.4118 -0.3136 -0.8997 +Fermi-contact contribution to J (Hz): + 6.0716 0.0000 0.0000 + 0.0000 6.0716 0.0000 + 0.0000 0.0000 6.0716 +Spin-dipolar contribution to J (Hz): + 0.0645 -0.0557 0.0363 + 0.0513 0.1985 -0.0463 + 0.1449 0.0183 0.1417 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2331 0.0127 -0.0746 + 0.0127 0.0456 -0.3634 + -0.0746 -0.3634 0.1885 + +Total spin-spin coupling tensor J (Hz): + 5.5567 -0.2203 0.1830 + -0.2167 6.6271 -1.0575 + 0.3168 -0.9148 6.4836 + + Diagonalized JT*J matrix: + + J[7,10](DSO) -1.332 -2.888 4.268 iso= 0.016 + J[7,10](PSO) 0.893 2.488 -3.383 iso= -0.001 + J[7,10](FC) 6.072 6.072 6.072 iso= 6.072 + J[7,10](SD) 0.015 0.187 0.203 iso= 0.135 + J[7,10](SD/FC) -0.158 -0.278 0.438 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,10](Total) 5.489 5.581 7.597 iso= 6.222 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7328 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0767 -0.0113 2.4694 + -1.7170 0.6721 -1.4905 + -2.6340 0.6602 -0.5892 +Paramagnetic contribution to J (Hz): + -2.6374 -0.2702 -2.3912 + 1.3843 -0.8556 1.4598 + 2.6378 -0.6548 0.2790 +Fermi-contact contribution to J (Hz): + -0.3514 0.0000 0.0000 + 0.0000 -0.3514 0.0000 + 0.0000 0.0000 -0.3514 +Spin-dipolar contribution to J (Hz): + 0.0593 -0.0296 -0.0327 + -0.0156 0.0058 0.0379 + 0.0511 0.0034 0.0360 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4111 -0.1714 0.0045 + -0.1714 -0.0909 -0.0594 + 0.0045 -0.0594 -0.3205 + +Total spin-spin coupling tensor J (Hz): + 0.5584 -0.4825 0.0501 + -0.5196 -0.6201 -0.0523 + 0.0593 -0.0506 -0.9461 + + Diagonalized JT*J matrix: + + J[7,11](DSO) 3.013 0.857 -0.710 iso= 1.053 + J[7,11](PSO) -2.510 -1.103 0.399 iso= -1.071 + J[7,11](FC) -0.351 -0.351 -0.351 iso= -0.351 + J[7,11](SD) 0.060 -0.002 0.043 iso= 0.034 + J[7,11](SD/FC) 0.390 -0.054 -0.335 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,11](Total) 0.601 -0.654 -0.955 iso= -0.336 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8972 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4777 -0.3956 2.2352 + -2.2248 -2.1702 -1.8703 + 1.0256 -0.2077 -1.5864 +Paramagnetic contribution to J (Hz): + 0.5989 0.2428 -2.1127 + 2.0830 2.0955 1.8086 + -0.8629 0.1028 1.5092 +Fermi-contact contribution to J (Hz): + -0.5488 0.0000 0.0000 + 0.0000 -0.5488 0.0000 + 0.0000 0.0000 -0.5488 +Spin-dipolar contribution to J (Hz): + -0.0189 0.0275 -0.0033 + -0.0114 0.0147 0.0106 + 0.0036 0.0100 -0.0113 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0782 0.1058 -0.1411 + 0.1058 0.1121 0.0075 + -0.1411 0.0075 -0.0343 + +Total spin-spin coupling tensor J (Hz): + -0.5247 -0.0196 -0.0219 + -0.0475 -0.4967 -0.0436 + 0.0252 -0.0873 -0.6716 + + Diagonalized JT*J matrix: + + J[7,12](DSO) 0.056 -2.058 -2.233 iso= -1.411 + J[7,12](PSO) 0.088 2.006 2.110 iso= 1.401 + J[7,12](FC) -0.549 -0.549 -0.549 iso= -0.549 + J[7,12](SD) -0.004 -0.009 -0.002 iso= -0.005 + J[7,12](SD/FC) -0.050 0.069 -0.020 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,12](Total) -0.459 -0.540 -0.694 iso= -0.564 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9365 0.5181 1.9773 + 0.2605 -2.8624 0.3009 + 2.0124 0.4939 -0.8942 +Paramagnetic contribution to J (Hz): + 1.0428 -0.4933 -1.8443 + -0.2286 2.7508 -0.2865 + -1.8810 -0.4692 0.8734 +Fermi-contact contribution to J (Hz): + 6.6056 0.0000 0.0000 + 0.0000 6.6056 0.0000 + 0.0000 0.0000 6.6056 +Spin-dipolar contribution to J (Hz): + -0.0139 0.0010 -0.0227 + -0.0075 -0.0254 0.0009 + -0.0212 0.0053 -0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0586 -0.0321 -0.1844 + -0.0321 -0.0127 0.0083 + -0.1844 0.0083 0.0710 + +Total spin-spin coupling tensor J (Hz): + 6.6394 -0.0064 -0.0740 + -0.0077 6.4559 0.0236 + -0.0741 0.0382 6.6525 + + Diagonalized JT*J matrix: + + J[7,13](DSO) -2.940 1.135 -2.888 iso= -1.564 + J[7,13](PSO) 2.824 -0.948 2.791 iso= 1.556 + J[7,13](FC) 6.606 6.606 6.606 iso= 6.606 + J[7,13](SD) -0.026 -0.031 0.014 iso= -0.014 + J[7,13](SD/FC) -0.013 -0.187 0.200 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,13](Total) 6.451 6.574 6.723 iso= 6.583 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8897 0.7067 2.1304 + 0.2518 -2.0352 0.2087 + -0.5538 -0.0303 -1.9598 +Paramagnetic contribution to J (Hz): + -0.7388 -0.6698 -2.0885 + -0.2257 1.9352 -0.2018 + 0.6201 0.0487 1.8685 +Fermi-contact contribution to J (Hz): + 3.7637 0.0000 0.0000 + 0.0000 3.7637 0.0000 + 0.0000 0.0000 3.7637 +Spin-dipolar contribution to J (Hz): + -0.0238 0.0084 0.0064 + -0.0034 -0.0219 -0.0007 + -0.0198 -0.0008 0.0050 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0855 0.0618 -0.0492 + 0.0618 -0.0119 -0.0506 + -0.0492 -0.0506 0.0973 + +Total spin-spin coupling tensor J (Hz): + 3.8052 0.1072 -0.0009 + 0.0845 3.6299 -0.0444 + -0.0027 -0.0330 3.7746 + + Diagonalized JT*J matrix: + + J[7,14](DSO) -2.009 -1.330 0.234 iso= -1.035 + J[7,14](PSO) 1.922 1.285 -0.142 iso= 1.022 + J[7,14](FC) 3.764 3.764 3.764 iso= 3.764 + J[7,14](SD) -0.022 -0.001 -0.017 iso= -0.014 + J[7,14](SD/FC) -0.072 0.059 0.013 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,14](Total) 3.581 3.777 3.852 iso= 3.737 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1341 1.4167 1.6284 + 2.2542 -1.1417 1.9184 + 0.0755 0.1662 -2.4432 +Paramagnetic contribution to J (Hz): + 1.1838 -1.3348 -1.5730 + -2.0843 1.1291 -1.8630 + -0.0207 -0.1447 2.3513 +Fermi-contact contribution to J (Hz): + -3.2403 0.0000 0.0000 + 0.0000 -3.2403 0.0000 + 0.0000 0.0000 -3.2403 +Spin-dipolar contribution to J (Hz): + 0.0442 -0.0213 0.0227 + 0.0044 0.0503 0.0075 + -0.0133 0.0171 -0.0119 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5552 -0.7403 0.2123 + -0.7403 -0.4670 -0.1547 + 0.2123 -0.1547 -0.0878 + +Total spin-spin coupling tensor J (Hz): + -2.5913 -0.6797 0.2904 + -0.5660 -3.6696 -0.0918 + 0.2538 -0.1162 -3.4319 + + Diagonalized JT*J matrix: + + J[7,15](DSO) -2.327 -2.519 0.127 iso= -1.573 + J[7,15](PSO) 2.287 2.416 -0.039 iso= 1.555 + J[7,15](FC) -3.240 -3.240 -3.240 iso= -3.240 + J[7,15](SD) 0.048 -0.007 0.042 iso= 0.028 + J[7,15](SD/FC) 0.996 -0.152 -0.844 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,15](Total) -2.236 -3.502 -3.955 iso= -3.231 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4347 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4175 -0.9181 -0.1052 + -2.0733 -0.5592 0.4654 + 6.2624 -2.7325 -0.6119 +Paramagnetic contribution to J (Hz): + -1.1638 0.4665 0.5356 + 1.5688 0.4118 -0.7738 + -5.7457 2.3681 0.5357 +Fermi-contact contribution to J (Hz): + 5.3960 0.0000 0.0000 + 0.0000 5.3960 0.0000 + 0.0000 0.0000 5.3960 +Spin-dipolar contribution to J (Hz): + 0.1428 -0.1417 -0.0528 + -0.0418 0.0775 -0.0889 + 0.0354 0.0122 0.1911 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2756 -0.0682 0.3479 + -0.0682 -0.2222 -0.0238 + 0.3479 -0.0238 -0.0535 + +Total spin-spin coupling tensor J (Hz): + 6.0681 -0.6615 0.7255 + -0.6145 5.1040 -0.4210 + 0.8999 -0.3760 5.4574 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -1.396 -2.706 4.348 iso= 0.082 + J[8,9](PSO) 0.948 2.290 -3.455 iso= -0.072 + J[8,9](FC) 5.396 5.396 5.396 iso= 5.396 + J[8,9](SD) 0.019 0.184 0.208 iso= 0.137 + J[8,9](SD/FC) -0.182 -0.259 0.441 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 4.786 4.905 6.939 iso= 5.543 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5991 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9866 0.2582 -0.4232 + -6.0916 2.0880 1.3525 + 0.2934 0.1478 -2.0813 +Paramagnetic contribution to J (Hz): + 1.8484 -0.7515 0.4377 + 5.5509 -1.6045 -1.4087 + -0.2392 -0.1880 1.6700 +Fermi-contact contribution to J (Hz): + 1.3399 0.0000 0.0000 + 0.0000 1.3399 0.0000 + 0.0000 0.0000 1.3399 +Spin-dipolar contribution to J (Hz): + 0.0856 0.0323 0.0411 + -0.0542 0.0803 -0.0041 + -0.0572 -0.0808 -0.0435 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1593 -0.0491 -0.1144 + -0.0491 0.0849 0.3069 + -0.1144 0.3069 0.0743 + +Total spin-spin coupling tensor J (Hz): + 1.1281 -0.5101 -0.0588 + -0.6439 1.9887 0.2467 + -0.1174 0.1859 0.9594 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -3.563 -2.091 3.674 iso= -0.660 + J[8,10](PSO) 3.131 1.738 -2.955 iso= 0.638 + J[8,10](FC) 1.340 1.340 1.340 iso= 1.340 + J[8,10](SD) 0.081 -0.034 0.075 iso= 0.041 + J[8,10](SD/FC) -0.153 -0.030 0.183 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 0.836 0.923 2.317 iso= 1.359 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2502 -0.7513 -1.0016 + -1.9411 -2.4954 0.6945 + -2.8054 1.0215 -2.0136 +Paramagnetic contribution to J (Hz): + 0.4388 0.5915 0.8446 + 1.7759 2.4178 -0.6117 + 2.6788 -0.9524 1.9108 +Fermi-contact contribution to J (Hz): + -0.1257 0.0000 0.0000 + 0.0000 -0.1257 0.0000 + 0.0000 0.0000 -0.1257 +Spin-dipolar contribution to J (Hz): + -0.0146 0.0441 0.0109 + 0.0003 -0.0003 0.0034 + 0.0148 -0.0094 0.0016 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0826 0.1990 0.1225 + 0.1990 0.1274 -0.0437 + 0.1225 -0.0437 -0.0448 + +Total spin-spin coupling tensor J (Hz): + -0.0343 0.0833 -0.0236 + 0.0342 -0.0762 0.0425 + 0.0107 0.0161 -0.2717 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -1.816 -0.663 -2.280 iso= -1.586 + J[8,11](PSO) 1.825 0.788 2.155 iso= 1.589 + J[8,11](FC) -0.126 -0.126 -0.126 iso= -0.126 + J[8,11](SD) 0.006 -0.022 0.002 iso= -0.004 + J[8,11](SD/FC) 0.114 -0.086 -0.028 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) 0.003 -0.109 -0.276 iso= -0.127 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3467 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1383 -1.0337 -0.4951 + -2.5580 -2.0239 0.4216 + 0.7016 -0.2225 -2.8715 +Paramagnetic contribution to J (Hz): + 0.3061 0.8715 0.5213 + 2.4015 1.9985 -0.4160 + -0.6910 0.2308 2.7774 +Fermi-contact contribution to J (Hz): + 1.4405 0.0000 0.0000 + 0.0000 1.4405 0.0000 + 0.0000 0.0000 1.4405 +Spin-dipolar contribution to J (Hz): + 0.0125 0.0298 -0.0090 + -0.0157 0.0235 0.0091 + 0.0067 -0.0142 0.0193 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1716 0.1830 0.0613 + 0.1830 -0.0133 0.1524 + 0.0613 0.1524 0.1850 + +Total spin-spin coupling tensor J (Hz): + 1.4492 0.0505 0.0786 + 0.0108 1.4252 0.1670 + 0.0787 0.1465 1.5507 + + Diagonalized JT*J matrix: + + J[8,12](DSO) -2.825 0.616 -2.825 iso= -1.678 + J[8,12](PSO) 2.732 -0.388 2.738 iso= 1.694 + J[8,12](FC) 1.441 1.441 1.441 iso= 1.441 + J[8,12](SD) 0.026 0.010 0.019 iso= 0.018 + J[8,12](SD/FC) -0.057 -0.255 0.312 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) 1.316 1.424 1.686 iso= 1.475 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3508 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9167 -0.2521 -0.4692 + 0.1881 -2.0980 0.0460 + 2.2216 -0.0396 -1.9315 +Paramagnetic contribution to J (Hz): + -0.7643 0.2633 0.5387 + -0.1952 1.9907 -0.0551 + -2.1722 0.0408 1.8461 +Fermi-contact contribution to J (Hz): + 3.7588 0.0000 0.0000 + 0.0000 3.7588 0.0000 + 0.0000 0.0000 3.7588 +Spin-dipolar contribution to J (Hz): + -0.0234 -0.0034 -0.0200 + -0.0060 -0.0192 0.0078 + 0.0085 0.0093 0.0018 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0793 -0.0793 -0.0283 + -0.0793 0.0226 0.0727 + -0.0283 0.0727 0.0566 + +Total spin-spin coupling tensor J (Hz): + 3.8086 -0.0715 0.0212 + -0.0923 3.6550 0.0714 + 0.0295 0.0832 3.7318 + + Diagonalized JT*J matrix: + + J[8,13](DSO) -2.012 -1.338 0.237 iso= -1.038 + J[8,13](PSO) 1.925 1.292 -0.145 iso= 1.024 + J[8,13](FC) 3.759 3.759 3.759 iso= 3.759 + J[8,13](SD) -0.022 -0.001 -0.017 iso= -0.014 + J[8,13](SD/FC) -0.072 0.061 0.011 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,13](Total) 3.577 3.774 3.845 iso= 3.732 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9193 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5382 -0.1622 -0.6872 + 0.1214 -2.9069 0.0181 + -0.7375 0.0528 -2.5779 +Paramagnetic contribution to J (Hz): + -0.4006 0.1755 0.6739 + -0.1258 2.8198 -0.0128 + 0.7274 -0.0539 2.5050 +Fermi-contact contribution to J (Hz): + 0.8089 0.0000 0.0000 + 0.0000 0.8089 0.0000 + 0.0000 0.0000 0.8089 +Spin-dipolar contribution to J (Hz): + -0.0254 -0.0073 0.0057 + 0.0082 -0.0145 0.0031 + 0.0030 0.0064 0.0123 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2146 -0.0072 -0.0078 + -0.0072 0.0018 0.0359 + -0.0078 0.0359 0.2127 + +Total spin-spin coupling tensor J (Hz): + 0.7065 -0.0012 -0.0153 + -0.0034 0.7091 0.0443 + -0.0149 0.0413 0.9611 + + Diagonalized JT*J matrix: + + J[8,14](DSO) -2.910 0.446 -2.483 iso= -1.649 + J[8,14](PSO) 2.822 -0.310 2.412 iso= 1.641 + J[8,14](FC) 0.809 0.809 0.809 iso= 0.809 + J[8,14](SD) -0.015 -0.025 0.012 iso= -0.009 + J[8,14](SD/FC) -0.004 -0.214 0.218 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,14](Total) 0.702 0.706 0.969 iso= 0.792 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2005 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1057 0.6375 -0.7853 + 2.9377 -2.0664 -0.6394 + -0.1490 0.0188 -2.6075 +Paramagnetic contribution to J (Hz): + 0.2140 -0.5137 0.7805 + -2.7861 2.0239 0.6373 + 0.1158 -0.0601 2.5142 +Fermi-contact contribution to J (Hz): + -1.7049 0.0000 0.0000 + 0.0000 -1.7049 0.0000 + 0.0000 0.0000 -1.7049 +Spin-dipolar contribution to J (Hz): + 0.0023 0.0185 -0.0009 + -0.0023 0.0355 -0.0278 + 0.0109 -0.0284 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2340 -0.4764 0.1146 + -0.4764 -0.2862 -0.0344 + 0.1146 -0.0344 0.0523 + +Total spin-spin coupling tensor J (Hz): + -1.3602 -0.3341 0.1088 + -0.3271 -1.9982 -0.0643 + 0.0923 -0.1042 -1.7461 + + Diagonalized JT*J matrix: + + J[8,15](DSO) -1.893 -2.242 -0.645 iso= -1.593 + J[8,15](PSO) 1.870 2.169 0.713 iso= 1.584 + J[8,15](FC) -1.705 -1.705 -1.705 iso= -1.705 + J[8,15](SD) 0.008 -0.002 0.032 iso= 0.013 + J[8,15](SD/FC) 0.529 0.009 -0.538 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,15](Total) -1.191 -1.771 -2.142 iso= -1.702 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9028 2.2293 5.9486 + 1.3823 -0.7892 12.2991 + 0.9007 2.6699 0.0164 +Paramagnetic contribution to J (Hz): + 3.9919 -1.2564 -5.1707 + -0.4580 1.4939 -10.4113 + -0.4787 -1.4687 1.0903 +Fermi-contact contribution to J (Hz): + -13.4096 0.0000 0.0000 + 0.0000 -13.4096 0.0000 + 0.0000 0.0000 -13.4096 +Spin-dipolar contribution to J (Hz): + -0.0488 0.4675 0.1015 + 0.3942 0.5314 0.3539 + -0.3483 -0.4875 0.7585 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.7692 -2.6272 0.8118 + -2.6272 -0.7175 0.4934 + 0.8118 0.4934 -2.0514 + +Total spin-spin coupling tensor J (Hz): + -11.6000 -1.1868 1.6912 + -1.3088 -12.8910 2.7351 + 0.8856 1.2071 -13.5958 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -5.531 8.150 -8.294 iso= -1.892 + J[9,10](PSO) 4.176 -5.374 7.774 iso= 2.192 + J[9,10](FC) -13.410 -13.410 -13.410 iso= -13.410 + J[9,10](SD) -0.283 0.646 0.879 iso= 0.414 + J[9,10](SD/FC) 4.214 -1.292 -2.922 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) -10.833 -11.281 -15.973 iso= -12.696 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4267 -0.1884 -2.7858 + -0.6846 -4.9618 1.5020 + -2.6752 0.5472 1.4757 +Paramagnetic contribution to J (Hz): + 4.3779 0.1285 2.3189 + 0.6048 4.6470 -1.4128 + 2.2109 -0.4354 -1.1249 +Fermi-contact contribution to J (Hz): + 14.6130 0.0000 0.0000 + 0.0000 14.6130 0.0000 + 0.0000 0.0000 14.6130 +Spin-dipolar contribution to J (Hz): + -0.0010 0.0043 0.0505 + 0.0090 0.0545 -0.0109 + 0.0492 -0.0077 -0.0076 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7995 0.0508 0.4960 + 0.0508 0.3358 0.0367 + 0.4960 0.0367 0.4637 + +Total spin-spin coupling tensor J (Hz): + 13.7637 -0.0047 0.0795 + -0.0200 14.6885 0.1150 + 0.0809 0.1408 15.4198 + + Diagonalized JT*J matrix: + + J[9,11](DSO) -4.160 -5.121 1.368 iso= -2.638 + J[9,11](PSO) 4.156 4.791 -1.047 iso= 2.633 + J[9,11](FC) 14.613 14.613 14.613 iso= 14.613 + J[9,11](SD) -0.006 0.056 -0.004 iso= 0.015 + J[9,11](SD/FC) -0.843 0.328 0.515 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 13.759 14.667 15.445 iso= 14.624 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5392 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9938 -1.2925 -4.9810 + -2.9434 -0.7661 3.9414 + 0.3457 0.1378 -1.3638 +Paramagnetic contribution to J (Hz): + -0.5992 0.9156 4.5148 + 2.4997 0.5610 -3.7325 + -0.7535 0.0595 1.1747 +Fermi-contact contribution to J (Hz): + 2.8975 0.0000 0.0000 + 0.0000 2.8975 0.0000 + 0.0000 0.0000 2.8975 +Spin-dipolar contribution to J (Hz): + 0.1200 -0.0863 -0.0333 + -0.0224 0.0052 0.0429 + -0.0308 -0.1025 0.1065 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2172 -0.1696 -0.0557 + -0.1696 0.2594 0.2177 + -0.0557 0.2177 -0.0423 + +Total spin-spin coupling tensor J (Hz): + 3.1949 -0.6327 -0.5552 + -0.6356 2.9569 0.4694 + -0.4943 0.3125 2.7727 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -2.252 -2.986 4.102 iso= -0.379 + J[9,12](PSO) 1.856 2.600 -3.319 iso= 0.379 + J[9,12](FC) 2.897 2.897 2.897 iso= 2.897 + J[9,12](SD) 0.027 0.076 0.128 iso= 0.077 + J[9,12](SD/FC) -0.125 -0.121 0.246 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 2.404 2.466 4.054 iso= 2.975 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7336 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9760 0.8993 -3.0176 + 0.9194 0.8831 -1.3083 + 2.2366 1.1323 -0.7057 +Paramagnetic contribution to J (Hz): + -2.5733 -0.5514 2.9092 + -0.5960 -1.0372 1.2526 + -2.2602 -1.1475 0.4024 +Fermi-contact contribution to J (Hz): + -0.3502 0.0000 0.0000 + 0.0000 -0.3502 0.0000 + 0.0000 0.0000 -0.3502 +Spin-dipolar contribution to J (Hz): + 0.0556 0.0331 0.0430 + 0.0214 -0.0015 0.0122 + -0.0387 -0.0267 0.0452 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3907 0.1875 -0.0556 + 0.1875 -0.0576 -0.0270 + -0.0556 -0.0270 -0.3330 + +Total spin-spin coupling tensor J (Hz): + 0.4990 0.5685 -0.1210 + 0.5322 -0.5634 -0.0704 + -0.1179 -0.0688 -0.9414 + + Diagonalized JT*J matrix: + + J[9,13](DSO) 3.159 0.709 -0.715 iso= 1.051 + J[9,13](PSO) -2.693 -0.919 0.404 iso= -1.069 + J[9,13](FC) -0.350 -0.350 -0.350 iso= -0.350 + J[9,13](SD) 0.060 -0.004 0.043 iso= 0.033 + J[9,13](SD/FC) 0.426 -0.090 -0.336 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 0.603 -0.654 -0.954 iso= -0.335 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3739 1.0652 -3.2517 + 0.5233 -2.8928 -0.8779 + -1.1824 -0.4412 -1.4941 +Paramagnetic contribution to J (Hz): + 0.5462 -0.9342 3.0797 + -0.4071 2.7786 0.8064 + 0.9843 0.3545 1.4443 +Fermi-contact contribution to J (Hz): + -0.1422 0.0000 0.0000 + 0.0000 -0.1422 0.0000 + 0.0000 0.0000 -0.1422 +Spin-dipolar contribution to J (Hz): + -0.0125 0.0038 0.0137 + -0.0391 -0.0002 0.0105 + 0.0252 -0.0022 -0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0623 -0.1602 0.1840 + -0.1602 0.1194 -0.0053 + 0.1840 -0.0053 -0.0570 + +Total spin-spin coupling tensor J (Hz): + -0.0447 -0.0254 0.0256 + -0.0831 -0.1371 -0.0662 + 0.0111 -0.0942 -0.2502 + + Diagonalized JT*J matrix: + + J[9,14](DSO) -2.800 0.711 -2.672 iso= -1.587 + J[9,14](PSO) 2.687 -0.441 2.523 iso= 1.590 + J[9,14](FC) -0.142 -0.142 -0.142 iso= -0.142 + J[9,14](SD) 0.015 -0.033 0.004 iso= -0.005 + J[9,14](SD/FC) 0.228 -0.224 -0.004 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,14](Total) -0.011 -0.129 -0.291 iso= -0.144 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1128 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6930 1.0374 -1.4131 + 1.3311 -0.2758 -2.6086 + -0.2281 -0.1991 -1.5326 +Paramagnetic contribution to J (Hz): + 1.6144 -0.9218 1.3571 + -1.2284 0.3229 2.5186 + 0.1927 0.1570 1.4540 +Fermi-contact contribution to J (Hz): + 0.1353 0.0000 0.0000 + 0.0000 0.1353 0.0000 + 0.0000 0.0000 0.1353 +Spin-dipolar contribution to J (Hz): + -0.0192 -0.0394 0.0095 + 0.0323 -0.0324 0.0057 + -0.0244 0.0213 -0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0052 -0.0870 0.0550 + -0.0870 -0.0365 0.0446 + 0.0550 0.0446 0.0312 + +Total spin-spin coupling tensor J (Hz): + 0.0426 -0.0108 0.0084 + 0.0481 0.1134 -0.0398 + -0.0048 0.0237 0.0841 + + Diagonalized JT*J matrix: + + J[9,15](DSO) -2.360 -2.358 1.216 iso= -1.167 + J[9,15](PSO) 2.220 2.251 -1.080 iso= 1.130 + J[9,15](FC) 0.135 0.135 0.135 iso= 0.135 + J[9,15](SD) -0.021 0.001 -0.035 iso= -0.018 + J[9,15](SD/FC) 0.067 0.054 -0.121 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,15](Total) 0.041 0.083 0.116 iso= 0.080 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5397 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7956 3.0204 -0.6435 + -0.2359 -1.9388 0.0773 + -4.9261 -3.9967 0.0035 +Paramagnetic contribution to J (Hz): + -0.4402 -2.6971 0.1192 + 0.4771 1.6399 -0.2576 + 4.3688 3.8021 -0.0595 +Fermi-contact contribution to J (Hz): + 2.9067 0.0000 0.0000 + 0.0000 2.9067 0.0000 + 0.0000 0.0000 2.9067 +Spin-dipolar contribution to J (Hz): + 0.1144 0.0154 -0.0448 + 0.0770 0.0394 0.1232 + -0.0580 -0.0208 0.0785 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2328 0.1204 -0.0901 + 0.1204 0.1073 -0.2693 + -0.0901 -0.2693 0.1257 + +Total spin-spin coupling tensor J (Hz): + 3.1437 0.4591 -0.6592 + 0.4385 2.7544 -0.3265 + -0.7054 -0.4847 3.0550 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -2.239 -2.984 4.084 iso= -0.380 + J[10,11](PSO) 1.841 2.602 -3.303 iso= 0.380 + J[10,11](FC) 2.907 2.907 2.907 iso= 2.907 + J[10,11](SD) 0.024 0.079 0.129 iso= 0.077 + J[10,11](SD/FC) -0.119 -0.128 0.246 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 2.414 2.477 4.062 iso= 2.984 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5032 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7873 3.7674 0.2384 + -3.0984 -3.2024 0.1690 + 1.3757 0.5157 -1.3565 +Paramagnetic contribution to J (Hz): + -2.9289 -3.6821 -0.2250 + 3.0938 2.7607 -0.1478 + -1.3462 -0.5349 0.9160 +Fermi-contact contribution to J (Hz): + 3.8570 0.0000 0.0000 + 0.0000 3.8570 0.0000 + 0.0000 0.0000 3.8570 +Spin-dipolar contribution to J (Hz): + 0.1653 0.0192 -0.0226 + -0.0251 0.1445 -0.1068 + -0.0201 0.0508 -0.0144 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1726 0.0575 0.2780 + 0.0575 -0.1879 0.0437 + 0.2780 0.0437 0.0155 + +Total spin-spin coupling tensor J (Hz): + 5.0533 0.1620 0.2687 + 0.0279 3.3718 -0.0419 + 0.2874 0.0752 3.4177 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -3.267 -1.435 3.930 iso= -0.257 + J[10,12](PSO) 2.824 1.023 -3.099 iso= 0.249 + J[10,12](FC) 3.857 3.857 3.857 iso= 3.857 + J[10,12](SD) 0.149 -0.006 0.153 iso= 0.098 + J[10,12](SD/FC) -0.197 -0.067 0.264 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 3.366 3.372 5.104 iso= 3.948 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8979 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6533 2.5000 0.2214 + 1.1447 -1.2743 0.1696 + 1.8650 1.9114 -2.3068 +Paramagnetic contribution to J (Hz): + 0.7552 -2.3058 -0.1207 + -0.9528 1.2713 -0.0791 + -1.8036 -1.8664 2.1771 +Fermi-contact contribution to J (Hz): + -0.5568 0.0000 0.0000 + 0.0000 -0.5568 0.0000 + 0.0000 0.0000 -0.5568 +Spin-dipolar contribution to J (Hz): + -0.0180 0.0105 0.0008 + -0.0284 0.0049 -0.0155 + 0.0068 -0.0161 -0.0023 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0632 -0.1560 -0.0958 + -0.1560 0.0750 -0.0540 + -0.0958 -0.0540 -0.0119 + +Total spin-spin coupling tensor J (Hz): + -0.5360 0.0487 0.0057 + 0.0075 -0.4800 0.0210 + -0.0276 -0.0252 -0.7006 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 0.025 -2.173 -2.086 iso= -1.411 + J[10,13](PSO) 0.121 2.109 1.974 iso= 1.401 + J[10,13](FC) -0.557 -0.557 -0.557 iso= -0.557 + J[10,13](SD) -0.004 -0.009 -0.002 iso= -0.005 + J[10,13](SD/FC) -0.053 0.083 -0.030 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.468 -0.547 -0.701 iso= -0.572 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3468 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3449 2.7413 -0.1894 + 0.9187 -1.9773 -0.0351 + -0.7905 -0.7317 -2.7115 +Paramagnetic contribution to J (Hz): + 0.4942 -2.5797 0.1480 + -0.7467 1.9582 0.0034 + 0.7618 0.7035 2.6295 +Fermi-contact contribution to J (Hz): + 1.4149 0.0000 0.0000 + 0.0000 1.4149 0.0000 + 0.0000 0.0000 1.4149 +Spin-dipolar contribution to J (Hz): + 0.0132 0.0164 0.0007 + -0.0316 0.0239 0.0128 + 0.0017 -0.0110 0.0181 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1522 -0.1583 0.1244 + -0.1583 -0.1035 -0.0508 + 0.1244 -0.0508 0.2557 + +Total spin-spin coupling tensor J (Hz): + 1.4252 0.0196 0.0836 + -0.0179 1.3162 -0.0697 + 0.0974 -0.0900 1.6068 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -2.837 0.628 -2.825 iso= -1.678 + J[10,14](PSO) 2.743 -0.399 2.738 iso= 1.694 + J[10,14](FC) 1.415 1.415 1.415 iso= 1.415 + J[10,14](SD) 0.026 0.010 0.019 iso= 0.018 + J[10,14](SD/FC) -0.056 -0.256 0.312 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 1.291 1.397 1.660 iso= 1.449 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7797 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7645 -0.1539 6.9992 + -1.0777 -5.3719 -10.0941 + 1.4282 -0.7642 4.4617 +Paramagnetic contribution to J (Hz): + 3.9496 -0.5541 -5.8445 + 0.2940 5.0898 8.7237 + -0.6630 0.0592 -2.4639 +Fermi-contact contribution to J (Hz): + -13.4294 0.0000 0.0000 + 0.0000 -13.4294 0.0000 + 0.0000 0.0000 -13.4294 +Spin-dipolar contribution to J (Hz): + 0.0035 -0.4370 0.2709 + -0.5230 0.5453 -0.2846 + -0.2243 0.5392 0.6946 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.4474 2.9418 -0.0714 + 2.9418 -0.8531 -0.8320 + -0.0714 -0.8320 -1.5932 + +Total spin-spin coupling tensor J (Hz): + -11.7934 1.7968 1.3543 + 1.6350 -14.0193 -2.4871 + 0.4695 -0.9978 -12.3302 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.527 8.148 -8.296 iso= -1.892 + J[11,12](PSO) 4.173 -5.373 7.775 iso= 2.192 + J[11,12](FC) -13.429 -13.429 -13.429 iso= -13.429 + J[11,12](SD) -0.283 0.647 0.879 iso= 0.414 + J[11,12](SD/FC) 4.207 -1.277 -2.929 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -10.859 -11.284 -15.999 iso= -12.714 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0853 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4429 1.4673 2.6530 + 0.1991 -3.8416 2.4717 + 1.1076 3.1714 0.6391 +Paramagnetic contribution to J (Hz): + 4.2389 -1.2645 -2.4041 + 0.0039 3.8134 -2.0346 + -0.8231 -2.7674 -0.4381 +Fermi-contact contribution to J (Hz): + 12.2934 0.0000 0.0000 + 0.0000 12.2934 0.0000 + 0.0000 0.0000 12.2934 +Spin-dipolar contribution to J (Hz): + 0.0285 -0.0250 -0.0341 + -0.0400 -0.0040 -0.0240 + -0.0067 -0.0482 -0.0040 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0240 -0.3947 -0.0774 + -0.3947 -0.5721 -0.2728 + -0.0774 -0.2728 0.5953 + +Total spin-spin coupling tensor J (Hz): + 12.0939 -0.2170 0.1375 + -0.2318 11.6891 0.1403 + 0.2004 0.0829 13.0857 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -4.011 -5.014 1.379 iso= -2.548 + J[11,13](PSO) 3.997 4.678 -1.061 iso= 2.538 + J[11,13](FC) 12.293 12.293 12.293 iso= 12.293 + J[11,13](SD) -0.014 0.048 -0.014 iso= 0.007 + J[11,13](SD/FC) -0.697 0.176 0.520 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 11.570 12.181 13.118 iso= 12.290 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4341 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1922 4.0463 5.0775 + 0.9160 0.4100 2.7562 + -0.3824 -0.7839 -1.3474 +Paramagnetic contribution to J (Hz): + -1.0012 -3.3915 -4.7756 + -0.3386 -0.2747 -2.4288 + 0.6230 1.0509 1.0513 +Fermi-contact contribution to J (Hz): + 5.4711 0.0000 0.0000 + 0.0000 5.4711 0.0000 + 0.0000 0.0000 5.4711 +Spin-dipolar contribution to J (Hz): + 0.1329 0.0522 0.0189 + 0.1189 0.1228 0.0146 + -0.1005 0.1092 0.1561 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2614 0.2071 0.2999 + 0.2071 -0.1713 0.0888 + 0.2999 0.0888 -0.0908 + +Total spin-spin coupling tensor J (Hz): + 6.0564 0.9141 0.6207 + 0.9034 5.5579 0.4308 + 0.4401 0.4651 5.2402 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.377 -2.723 4.355 iso= 0.085 + J[11,14](PSO) 0.928 2.308 -3.461 iso= -0.075 + J[11,14](FC) 5.471 5.471 5.471 iso= 5.471 + J[11,14](SD) 0.019 0.184 0.208 iso= 0.137 + J[11,14](SD/FC) -0.186 -0.261 0.446 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 4.856 4.979 7.020 iso= 5.618 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8390 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6564 1.1338 0.5635 + -0.0682 0.9343 2.7691 + -0.0364 0.0527 -2.1844 +Paramagnetic contribution to J (Hz): + 2.5127 -1.0445 -0.5653 + 0.0730 -0.7485 -2.6943 + 0.0234 0.0316 2.0542 +Fermi-contact contribution to J (Hz): + -0.5068 0.0000 0.0000 + 0.0000 -0.5068 0.0000 + 0.0000 0.0000 -0.5068 +Spin-dipolar contribution to J (Hz): + -0.0435 0.0226 -0.0238 + -0.0010 -0.0563 0.0063 + -0.0106 -0.0224 0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2332 -0.0386 -0.0174 + -0.0386 -0.1683 -0.0998 + -0.0174 -0.0998 -0.0647 + +Total spin-spin coupling tensor J (Hz): + -0.4607 0.0733 -0.0430 + -0.0348 -0.5456 -0.0187 + -0.0409 -0.0379 -0.7005 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -2.513 0.204 -1.597 iso= -1.302 + J[11,15](PSO) 2.396 -0.075 1.498 iso= 1.273 + J[11,15](FC) -0.507 -0.507 -0.507 iso= -0.507 + J[11,15](SD) -0.032 -0.058 -0.008 iso= -0.033 + J[11,15](SD/FC) 0.208 -0.111 -0.097 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.448 -0.547 -0.711 iso= -0.569 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4441 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7721 2.7796 -0.2985 + -1.0359 2.8923 -0.3727 + -0.5698 5.6704 -1.0630 +Paramagnetic contribution to J (Hz): + 1.3992 -2.4861 0.4212 + 1.2228 -2.2015 0.7485 + 0.6979 -5.2170 0.7922 +Fermi-contact contribution to J (Hz): + 6.0246 0.0000 0.0000 + 0.0000 6.0246 0.0000 + 0.0000 0.0000 6.0246 +Spin-dipolar contribution to J (Hz): + 0.0635 -0.0078 0.1566 + 0.0558 0.2039 -0.0333 + 0.0163 0.0294 0.1369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2267 -0.0578 -0.0823 + -0.0578 0.2774 0.3228 + -0.0823 0.3228 -0.0497 + +Total spin-spin coupling tensor J (Hz): + 5.4884 0.2279 0.1969 + 0.1849 7.1966 0.6653 + 0.0621 0.8056 5.8411 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -1.333 -2.875 4.265 iso= 0.019 + J[12,13](PSO) 0.894 2.475 -3.379 iso= -0.003 + J[12,13](FC) 6.025 6.025 6.025 iso= 6.025 + J[12,13](SD) 0.014 0.187 0.203 iso= 0.135 + J[12,13](SD/FC) -0.156 -0.276 0.434 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 5.443 5.536 7.547 iso= 6.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5999 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2987 5.6364 -1.6206 + -0.5857 1.4748 -1.3593 + -0.1686 -2.5467 -1.1640 +Paramagnetic contribution to J (Hz): + 2.1046 -5.1441 1.5083 + 1.0203 -1.0033 1.1034 + 0.0333 2.3050 0.8205 +Fermi-contact contribution to J (Hz): + 1.3347 0.0000 0.0000 + 0.0000 1.3347 0.0000 + 0.0000 0.0000 1.3347 +Spin-dipolar contribution to J (Hz): + 0.0838 0.0318 -0.0749 + -0.0173 0.0931 0.0299 + 0.0502 -0.0397 -0.0566 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1624 0.0018 -0.1061 + 0.0018 -0.1037 -0.2522 + -0.1061 -0.2522 0.2659 + +Total spin-spin coupling tensor J (Hz): + 1.0621 0.5260 -0.2932 + 0.4191 1.7957 -0.4782 + -0.1912 -0.5337 1.2004 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -3.562 -2.094 3.669 iso= -0.663 + J[12,14](PSO) 3.131 1.743 -2.952 iso= 0.641 + J[12,14](FC) 1.335 1.335 1.335 iso= 1.335 + J[12,14](SD) 0.080 -0.034 0.074 iso= 0.040 + J[12,14](SD/FC) -0.153 -0.032 0.184 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.831 0.917 2.310 iso= 1.353 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3912 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2024 0.7614 -0.1557 + -1.0933 0.7938 -0.8240 + 0.0586 -0.3045 -2.7247 +Paramagnetic contribution to J (Hz): + 3.0863 -0.7582 0.1484 + 1.0689 -0.5669 0.7852 + -0.0644 0.2701 2.6460 +Fermi-contact contribution to J (Hz): + 1.2390 0.0000 0.0000 + 0.0000 1.2390 0.0000 + 0.0000 0.0000 1.2390 +Spin-dipolar contribution to J (Hz): + -0.0010 0.0245 -0.0161 + -0.0207 -0.0171 -0.0057 + 0.0052 0.0084 0.0139 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0905 -0.0259 -0.0694 + -0.0259 -0.3483 0.0563 + -0.0694 0.0563 0.2578 + +Total spin-spin coupling tensor J (Hz): + 1.2124 0.0018 -0.0927 + -0.0710 1.1005 0.0118 + -0.0700 0.0303 1.4320 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 0.434 -2.767 -2.800 iso= -1.711 + J[12,15](PSO) -0.236 2.683 2.718 iso= 1.722 + J[12,15](FC) 1.239 1.239 1.239 iso= 1.239 + J[12,15](SD) -0.015 -0.005 0.016 iso= -0.001 + J[12,15](SD/FC) -0.331 0.043 0.289 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 1.091 1.193 1.462 iso= 1.248 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7651 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0372 -0.3399 -11.1155 + -0.0627 -5.4215 -0.4555 + -0.1920 0.2970 6.0284 +Paramagnetic contribution to J (Hz): + 5.9278 0.3870 9.6065 + 0.1233 4.0445 0.4537 + -0.6347 -0.2474 -3.6778 +Fermi-contact contribution to J (Hz): + -19.2726 0.0000 0.0000 + 0.0000 -19.2726 0.0000 + 0.0000 0.0000 -19.2726 +Spin-dipolar contribution to J (Hz): + 0.8596 0.0669 -0.3733 + 0.1020 -0.2767 0.0110 + 0.5014 0.0532 0.7273 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.5241 -0.3849 -0.4542 + -0.3849 4.0909 -0.1159 + -0.4542 -0.1159 -1.5686 + +Total spin-spin coupling tensor J (Hz): + -21.0466 -0.2708 -2.3365 + -0.2223 -16.8354 -0.1066 + -0.7795 -0.0130 -17.7633 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.256 8.104 -8.279 iso= -1.810 + J[13,14](PSO) 3.922 -5.336 7.708 iso= 2.098 + J[13,14](FC) -19.273 -19.273 -19.273 iso= -19.273 + J[13,14](SD) -0.273 0.691 0.892 iso= 0.437 + J[13,14](SD/FC) 4.061 -1.335 -2.728 iso= -0.001 + --------------- --------------- --------------- --------------- + J[13,14](Total) -16.818 -17.147 -21.679 iso= -18.548 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6633 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7642 0.6746 -0.3330 + -2.9355 0.6615 -5.7253 + 0.5972 -0.6941 -0.4651 +Paramagnetic contribution to J (Hz): + 2.5019 -0.8740 0.5006 + 2.6749 -0.2689 5.2478 + -0.4661 0.1839 0.3787 +Fermi-contact contribution to J (Hz): + 2.1525 0.0000 0.0000 + 0.0000 2.1525 0.0000 + 0.0000 0.0000 2.1525 +Spin-dipolar contribution to J (Hz): + 0.0118 0.0391 0.0105 + -0.0737 0.0772 -0.0750 + 0.1386 0.0847 0.0233 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4094 0.5688 -0.3933 + 0.5688 0.2113 -0.1029 + -0.3933 -0.1029 0.1983 + +Total spin-spin coupling tensor J (Hz): + 1.4927 0.4085 -0.2152 + 0.2345 2.8337 -0.6554 + -0.1236 -0.5284 2.2878 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.179 -3.103 2.714 iso= -0.856 + J[13,15](PSO) 2.042 2.708 -2.138 iso= 0.871 + J[13,15](FC) 2.153 2.153 2.153 iso= 2.153 + J[13,15](SD) 0.027 0.049 0.036 iso= 0.037 + J[13,15](SD/FC) -0.624 0.104 0.521 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 1.418 1.911 3.285 iso= 2.205 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3401 0.3075 -0.3914 + -6.3391 1.8744 2.0258 + 0.2959 -0.0111 -1.3052 +Paramagnetic contribution to J (Hz): + 1.2911 -0.8503 0.3456 + 5.7486 -1.3135 -1.9825 + -0.3000 0.0728 0.8737 +Fermi-contact contribution to J (Hz): + 5.6393 0.0000 0.0000 + 0.0000 5.6393 0.0000 + 0.0000 0.0000 5.6393 +Spin-dipolar contribution to J (Hz): + 0.2134 0.0516 0.0056 + -0.0950 0.1937 0.0109 + -0.1035 -0.0856 0.0235 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5246 0.1189 -0.0197 + 0.1189 0.4348 0.3439 + -0.0197 0.3439 0.0897 + +Total spin-spin coupling tensor J (Hz): + 5.2791 -0.3724 -0.0598 + -0.5666 6.8286 0.3980 + -0.1273 0.3200 5.3210 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -2.766 -1.439 3.435 iso= -0.257 + J[14,15](PSO) 2.455 1.048 -2.652 iso= 0.284 + J[14,15](FC) 5.639 5.639 5.639 iso= 5.639 + J[14,15](SD) 0.206 0.036 0.189 iso= 0.144 + J[14,15](SD/FC) -0.386 -0.042 0.429 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 5.148 5.241 7.040 iso= 5.810 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 6 H 7 H 8 H 9 H 10 H 11 H + 6 H 0.000 2.196 5.820 -0.567 1.244 0.083 + 7 H 2.196 0.000 -18.502 12.299 6.222 -0.336 + 8 H 5.820 -18.502 0.000 5.543 1.359 -0.127 + 9 H -0.567 12.299 5.543 0.000 -12.696 14.624 + 10 H 1.244 6.222 1.359 -12.696 0.000 2.984 + 11 H 0.083 -0.336 -0.127 14.624 2.984 0.000 + 12 H 0.000 -0.564 1.475 2.975 3.948 -12.714 + 13 H -3.233 6.583 3.732 -0.335 -0.572 12.290 + 14 H -1.703 3.737 0.792 -0.144 1.449 5.618 + 15 H 10.363 -3.231 -1.702 0.080 0.000 -0.569 + 12 H 13 H 14 H 15 H + 6 H 0.000 -3.233 -1.703 10.363 + 7 H -0.564 6.583 3.737 -3.231 + 8 H 1.475 3.732 0.792 -1.702 + 9 H 2.975 -0.335 -0.144 0.080 + 10 H 3.948 -0.572 1.449 0.000 + 11 H -12.714 12.290 5.618 -0.569 + 12 H 0.000 6.175 1.353 1.248 + 13 H 6.175 0.000 -18.548 2.205 + 14 H 1.353 -18.548 0.000 5.810 + 15 H 1.248 2.205 5.810 0.000 + +NMR spin-spin coupling calculation done in 3.3 sec + +Maximum memory used throughout the entire PROP-calculation: 106.3 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_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 ... 100.922 sec (= 1.682 min) +Startup calculation ... 3.802 sec (= 0.063 min) 3.8 % +SCF iterations ... 46.944 sec (= 0.782 min) 46.5 % +Property integrals ... 3.961 sec (= 0.066 min) 3.9 % +SCF Response ... 41.903 sec (= 0.698 min) 41.5 % +Property calculations ... 4.312 sec (= 0.072 min) 4.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 41 seconds 784 msec