diff --git a/Butadien/p_{0,5}/orca_nmr.out b/Butadien/p_{0,5}/orca_nmr.out new file mode 100644 index 0000000..aabd573 --- /dev/null +++ b/Butadien/p_{0,5}/orca_nmr.out @@ -0,0 +1,3195 @@ + + ***************** + * 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 11:42:57 2026 + * Host name: algochem-pc1 + * Process ID: 27446 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} + *********************************** + + + +*************************************** +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 -3.197463 -0.044722 -0.254296 + C -2.340292 1.076090 -0.781326 + C -0.876429 0.954148 -0.336921 + C -0.365919 -0.485756 -0.484503 + C 1.099528 -0.679851 -0.214143 + C 1.986883 0.254419 0.208730 + C 3.391443 -0.020267 0.468754 + C 4.292620 0.896802 0.889815 + C -1.210213 -1.437829 0.397697 + C -2.687950 -1.167857 0.290383 + H -4.292269 0.075735 -0.322678 + H -2.758754 2.053678 -0.456199 + H -2.403978 1.095895 -1.895039 + H -0.785693 1.257876 0.729463 + H -0.240841 1.651579 -0.920559 + H -0.549564 -0.798637 -1.541586 + H 1.470134 -1.712564 -0.361355 + H 1.652353 1.294032 0.372443 + H 3.723176 -1.062031 0.303839 + H 4.000699 1.945585 1.065525 + H 5.344814 0.631430 1.071664 + H -0.883748 -1.342427 1.460254 + H -0.996531 -2.494959 0.125173 + H -3.372005 -1.940370 0.681519 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550 + 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 + 2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688 + 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 + 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672 + 5 C 6.0000 0 12.011 3.754665 0.480782 0.394443 + 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817 + 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 + 8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538 + 9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744 + 10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773 + 11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091 + 12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105 + 13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485 + 14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604 + 15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175 + 16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862 + 17 H 1.0000 0 1.008 3.122495 2.445366 0.703815 + 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 + 19 H 1.0000 0 1.008 7.560225 3.676623 2.013550 + 20 H 1.0000 0 1.008 10.100235 1.193230 2.025151 + 21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480 + 22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543 + 23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506227832529 0.00000000 0.00000000 + C 2 1 0 1.534685810894 112.48085213 0.00000000 + C 3 2 1 1.534836941190 111.34386111 44.45374967 + C 4 3 2 1.502764887943 115.35504059 173.73548713 + C 5 4 3 1.356127170679 127.24327269 3.78494123 + C 6 5 4 1.454597426360 123.88078788 178.97480842 + C 7 6 5 1.352933073663 124.80667453 179.95165330 + C 4 3 2 1.548403111520 109.91919494 299.42892446 + C 1 2 3 1.348225106737 123.10531058 346.45957632 + H 1 2 3 1.103533490388 117.49537270 166.32131323 + H 2 1 3 1.111978556141 109.73810872 237.03173344 + H 2 1 3 1.115708201543 109.26875763 122.69023961 + H 3 2 1 1.112501036016 109.49190467 284.18234309 + H 3 2 1 1.109511343137 110.12970634 167.26279246 + H 4 3 2 1.117606583318 107.39351141 54.41737241 + H 5 4 3 1.107030406334 115.02573663 182.33137224 + H 6 5 4 1.104313115488 119.77352509 358.87464842 + H 7 6 5 1.105674442234 116.16570961 359.90623831 + H 8 7 6 1.102740973860 121.19353612 359.95118845 + H 8 7 6 1.100274316169 121.66392114 179.94673347 + H 9 4 3 1.115664965874 109.29867723 282.17024300 + H 9 4 3 1.112408721918 109.87681763 167.48071828 + H 10 1 2 1.103492160684 119.47960427 178.43958461 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846358098770 0.00000000 0.00000000 + C 2 1 0 2.900135884204 112.48085213 0.00000000 + C 3 2 1 2.900421479074 111.34386111 44.45374967 + C 4 3 2 2.839814081885 115.35504059 173.73548713 + C 5 4 3 2.562708955353 127.24327269 3.78494123 + C 6 5 4 2.748790770926 123.88078788 178.97480842 + C 7 6 5 2.556672986747 124.80667453 179.95165330 + C 4 3 2 2.926057825684 109.91919494 299.42892446 + C 1 2 3 2.547776218609 123.10531058 346.45957632 + H 1 2 3 2.085376076444 117.49537270 166.32131323 + H 2 1 3 2.101334937899 109.73810872 237.03173344 + H 2 1 3 2.108382946286 109.26875763 122.69023961 + H 3 2 1 2.102322281773 109.49190467 284.18234309 + H 3 2 1 2.096672581007 110.12970634 167.26279246 + H 4 3 2 2.111970367938 107.39351141 54.41737241 + H 5 4 3 2.091984289896 115.02573663 182.33137224 + H 6 5 4 2.086849354369 119.77352509 358.87464842 + H 7 6 5 2.089421889099 116.16570961 359.90623831 + H 8 7 6 2.083878437249 121.19353612 359.95118845 + H 8 7 6 2.079217129747 121.66392114 179.94673347 + H 9 4 3 2.108301242712 109.29867723 282.17024300 + H 9 4 3 2.102147833411 109.87681763 167.48071828 + H 10 1 2 2.085297974621 119.47960427 178.43958461 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 ... 24 +Number of basis functions ... 1182 +Number of shells ... 354 +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 ... 5178 + # of shells in Aux-J ... 1218 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5178 + # of shells in Aux-JK ... 1218 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5178 + # of shells in Aux-C ... 1218 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 + => 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 ... 62835 +Shell pairs after pre-screening ... 47200 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 85160 + la=0 lb=0: 4915 shell pairs + la=1 lb=0: 11572 shell pairs + la=1 lb=1: 6574 shell pairs + la=2 lb=0: 5803 shell pairs + la=2 lb=1: 6519 shell pairs + la=2 lb=2: 1654 shell pairs + la=3 lb=0: 2783 shell pairs + la=3 lb=1: 2994 shell pairs + la=3 lb=2: 1504 shell pairs + la=3 lb=3: 360 shell pairs + la=4 lb=0: 850 shell pairs + la=4 lb=1: 948 shell pairs + la=4 lb=2: 473 shell pairs + la=4 lb=3: 211 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 67.08 + MB left = 4028.92 + MB needed = 21.34 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.733e-06 +Time for diagonalization ... 0.105 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.064 sec +Total time needed ... 0.176 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 ... 109696 +Total number of batches ... 1727 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4571 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 123.2 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 .... 5178 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1182 + Nuclear Repulsion ENuc .... 485.1705288458 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 ( 0.4 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 = 73.982614980 + EX = -55.183017043 + EC = -2.410881154 + EX+EC = -57.593898197 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.7 sec +Maximum memory used throughout the entire GUESS-calculation: 116.9 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 -389.4111730456544933 0.00e+00 1.02e-03 2.06e-02 1.50e-01 0.700 5.4 + 2 -389.5378597900523232 -1.27e-01 7.64e-04 1.47e-02 7.17e-02 0.700 4.9 + ***Turning on AO-DIIS*** + 3 -389.5858961382436405 -4.80e-02 4.16e-04 9.07e-03 2.48e-02 0.700 4.9 + 4 -389.6135805386736024 -2.77e-02 9.15e-04 2.77e-02 1.46e-02 0.000 4.4 + 5 -389.6748585369513762 -6.13e-02 1.12e-04 2.34e-03 5.97e-03 0.000 4.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6753573801266270 -4.99e-04 4.47e-05 8.20e-04 1.21e-03 4.2 + *** Restarting incremental Fock matrix formation *** + 7 -389.6753885518699576 -3.12e-05 4.42e-05 8.76e-04 2.57e-04 4.4 + 8 -389.6753861058322741 2.45e-06 1.60e-05 5.74e-04 8.56e-04 3.5 + 9 -389.6753923404332340 -6.23e-06 1.63e-05 3.65e-04 3.35e-04 3.5 + 10 -389.6753919446263694 3.96e-07 4.63e-06 2.32e-04 1.71e-04 3.5 + 11 -389.6753935957315775 -1.65e-06 5.23e-06 1.16e-04 8.67e-05 3.4 + 12 -389.6753933700412631 2.26e-07 2.37e-06 5.80e-05 1.26e-04 3.5 + 13 -389.6753937422241165 -3.72e-07 1.74e-06 6.72e-05 8.86e-06 3.4 + 14 -389.6753935974080036 1.45e-07 9.72e-07 3.76e-05 1.73e-05 3.2 + 15 -389.6753938509240811 -2.54e-07 2.00e-06 8.53e-05 6.77e-06 3.1 + 16 -389.6753938180384580 3.29e-08 1.04e-06 4.85e-05 1.17e-05 3.1 + 17 -389.6753936655450730 1.52e-07 2.16e-06 8.68e-05 9.97e-07 3.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.67539378046848 Eh -10603.60654 eV + +Components: +Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV +Electronic Energy : -874.84592262623346 Eh -23805.76782 eV +One Electron Energy: -1485.18957977889772 Eh -40414.06308 eV +Two Electron Energy: 610.34365715266426 Eh 16608.29526 eV + +Virial components: +Potential Energy : -777.11535443877438 Eh -21146.38386 eV +Kinetic Energy : 387.43996065830595 Eh 10542.77731 eV +Virial Ratio : 2.00576975363709 + +DFT components: +N(Alpha) : 37.000034540790 electrons +N(Beta) : 37.000034540790 electrons +N(Total) : 74.000069081581 electrons +E(X) : -57.119026012175 Eh +E(C) : -2.411121291518 Eh +E(XC) : -59.530147303694 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.5249e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.6777e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1560e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2117e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.9726e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5064e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.002377 -272.1785 + 1 2.0000 -9.996523 -272.0192 + 2 2.0000 -9.996225 -272.0111 + 3 2.0000 -9.994966 -271.9768 + 4 2.0000 -9.994630 -271.9677 + 5 2.0000 -9.991908 -271.8937 + 6 2.0000 -9.990946 -271.8675 + 7 2.0000 -9.987237 -271.7665 + 8 2.0000 -9.986795 -271.7545 + 9 2.0000 -9.986524 -271.7471 + 10 2.0000 -0.783633 -21.3237 + 11 2.0000 -0.744133 -20.2489 + 12 2.0000 -0.705192 -19.1893 + 13 2.0000 -0.687801 -18.7160 + 14 2.0000 -0.654347 -17.8057 + 15 2.0000 -0.578572 -15.7437 + 16 2.0000 -0.569822 -15.5056 + 17 2.0000 -0.522455 -14.2167 + 18 2.0000 -0.498334 -13.5603 + 19 2.0000 -0.471067 -12.8184 + 20 2.0000 -0.449126 -12.2213 + 21 2.0000 -0.422502 -11.4969 + 22 2.0000 -0.413499 -11.2519 + 23 2.0000 -0.388060 -10.5596 + 24 2.0000 -0.386237 -10.5100 + 25 2.0000 -0.368286 -10.0216 + 26 2.0000 -0.352385 -9.5889 + 27 2.0000 -0.346413 -9.4264 + 28 2.0000 -0.343583 -9.3494 + 29 2.0000 -0.339168 -9.2292 + 30 2.0000 -0.310059 -8.4371 + 31 2.0000 -0.299718 -8.1557 + 32 2.0000 -0.285669 -7.7734 + 33 2.0000 -0.282316 -7.6822 + 34 2.0000 -0.276019 -7.5109 + 35 2.0000 -0.216460 -5.8902 + 36 2.0000 -0.200945 -5.4680 + 37 0.0000 -0.056782 -1.5451 + 38 0.0000 -0.018389 -0.5004 + 39 0.0000 -0.005278 -0.1436 + 40 0.0000 0.002625 0.0714 + 41 0.0000 0.011032 0.3002 + 42 0.0000 0.012752 0.3470 + 43 0.0000 0.020287 0.5520 + 44 0.0000 0.022713 0.6181 + 45 0.0000 0.026779 0.7287 + 46 0.0000 0.043264 1.1773 + 47 0.0000 0.044118 1.2005 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.181531 + 1 C : -0.203085 + 2 C : -0.270366 + 3 C : -0.126914 + 4 C : -0.156099 + 5 C : -0.047079 + 6 C : -0.066691 + 7 C : -0.265062 + 8 C : -0.102981 + 9 C : -0.181463 + 10 H : 0.116676 + 11 H : 0.116086 + 12 H : 0.122598 + 13 H : 0.148179 + 14 H : 0.136626 + 15 H : 0.140105 + 16 H : 0.101800 + 17 H : 0.058414 + 18 H : 0.079169 + 19 H : 0.101638 + 20 H : 0.117944 + 21 H : 0.128519 + 22 H : 0.119846 + 23 H : 0.113671 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.253213 s : 3.253213 + pz : 0.951932 p : 2.835260 + px : 0.985095 + py : 0.898234 + dz2 : 0.017483 d : 0.084188 + dxz : 0.006495 + dyz : 0.015534 + dx2y2 : 0.036187 + dxy : 0.008489 + f0 : 0.000536 f : 0.008289 + f+1 : 0.000868 + f-1 : 0.001432 + f+2 : 0.000912 + f-2 : 0.001211 + f+3 : 0.001314 + f-3 : 0.002017 + g0 : 0.000050 g : 0.000581 + g+1 : 0.000015 + g-1 : 0.000038 + g+2 : 0.000047 + g-2 : 0.000069 + g+3 : 0.000095 + g-3 : 0.000050 + g+4 : 0.000117 + g-4 : 0.000098 + + 1 C s : 3.289915 s : 3.289915 + pz : 1.000308 p : 2.805175 + px : 0.861076 + py : 0.943790 + dz2 : 0.033692 d : 0.100505 + dxz : 0.014610 + dyz : 0.010610 + dx2y2 : 0.017970 + dxy : 0.023622 + f0 : 0.000772 f : 0.007025 + f+1 : 0.000986 + f-1 : 0.000670 + f+2 : 0.001061 + f-2 : 0.000920 + f+3 : 0.001060 + f-3 : 0.001555 + g0 : 0.000095 g : 0.000465 + g+1 : 0.000043 + g-1 : 0.000043 + g+2 : 0.000025 + g-2 : 0.000021 + g+3 : 0.000053 + g-3 : 0.000027 + g+4 : 0.000067 + g-4 : 0.000092 + + 2 C s : 3.317038 s : 3.317038 + pz : 1.067947 p : 2.840231 + px : 0.866346 + py : 0.905937 + dz2 : 0.027937 d : 0.105313 + dxz : 0.018052 + dyz : 0.020170 + dx2y2 : 0.010921 + dxy : 0.028234 + f0 : 0.000971 f : 0.007330 + f+1 : 0.000873 + f-1 : 0.000641 + f+2 : 0.001009 + f-2 : 0.000860 + f+3 : 0.001164 + f-3 : 0.001812 + g0 : 0.000067 g : 0.000455 + g+1 : 0.000037 + g-1 : 0.000061 + g+2 : 0.000042 + g-2 : 0.000019 + g+3 : 0.000045 + g-3 : 0.000024 + g+4 : 0.000085 + g-4 : 0.000074 + + 3 C s : 3.417123 s : 3.417123 + pz : 0.993481 p : 2.578749 + px : 0.759430 + py : 0.825838 + dz2 : 0.034039 d : 0.121354 + dxz : 0.021368 + dyz : 0.023801 + dx2y2 : 0.021148 + dxy : 0.020997 + f0 : 0.001147 f : 0.009155 + f+1 : 0.001104 + f-1 : 0.001102 + f+2 : 0.001432 + f-2 : 0.000812 + f+3 : 0.001450 + f-3 : 0.002109 + g0 : 0.000058 g : 0.000533 + g+1 : 0.000053 + g-1 : 0.000069 + g+2 : 0.000046 + g-2 : 0.000037 + g+3 : 0.000058 + g-3 : 0.000034 + g+4 : 0.000090 + g-4 : 0.000087 + + 4 C s : 3.304411 s : 3.304411 + pz : 0.944586 p : 2.767328 + px : 0.861432 + py : 0.961310 + dz2 : 0.012514 d : 0.075450 + dxz : 0.022366 + dyz : 0.007028 + dx2y2 : 0.012060 + dxy : 0.021481 + f0 : 0.000722 f : 0.008354 + f+1 : 0.001101 + f-1 : 0.000837 + f+2 : 0.000997 + f-2 : 0.000906 + f+3 : 0.001553 + f-3 : 0.002239 + g0 : 0.000043 g : 0.000556 + g+1 : 0.000033 + g-1 : 0.000019 + g+2 : 0.000028 + g-2 : 0.000069 + g+3 : 0.000072 + g-3 : 0.000044 + g+4 : 0.000112 + g-4 : 0.000135 + + 5 C s : 3.215875 s : 3.215875 + pz : 0.941054 p : 2.742759 + px : 0.844182 + py : 0.957524 + dz2 : 0.010009 d : 0.079912 + dxz : 0.022117 + dyz : 0.007613 + dx2y2 : 0.023291 + dxy : 0.016883 + f0 : 0.000797 f : 0.007952 + f+1 : 0.001011 + f-1 : 0.000847 + f+2 : 0.000930 + f-2 : 0.000778 + f+3 : 0.001459 + f-3 : 0.002130 + g0 : 0.000038 g : 0.000581 + g+1 : 0.000036 + g-1 : 0.000020 + g+2 : 0.000029 + g-2 : 0.000071 + g+3 : 0.000073 + g-3 : 0.000054 + g+4 : 0.000120 + g-4 : 0.000139 + + 6 C s : 3.187588 s : 3.187588 + pz : 0.931814 p : 2.785734 + px : 0.902608 + py : 0.951312 + dz2 : 0.009812 d : 0.084670 + dxz : 0.024045 + dyz : 0.008192 + dx2y2 : 0.020470 + dxy : 0.022151 + f0 : 0.000774 f : 0.008105 + f+1 : 0.001057 + f-1 : 0.000841 + f+2 : 0.000999 + f-2 : 0.000777 + f+3 : 0.001644 + f-3 : 0.002012 + g0 : 0.000040 g : 0.000594 + g+1 : 0.000036 + g-1 : 0.000021 + g+2 : 0.000030 + g-2 : 0.000072 + g+3 : 0.000073 + g-3 : 0.000057 + g+4 : 0.000122 + g-4 : 0.000143 + + 7 C s : 3.249456 s : 3.249456 + pz : 0.971000 p : 2.948174 + px : 1.000697 + py : 0.976477 + dz2 : 0.007624 d : 0.061417 + dxz : 0.007761 + dyz : 0.006602 + dx2y2 : 0.026087 + dxy : 0.013342 + f0 : 0.000537 f : 0.005558 + f+1 : 0.000837 + f-1 : 0.000824 + f+2 : 0.000460 + f-2 : 0.000781 + f+3 : 0.000958 + f-3 : 0.001161 + g0 : 0.000034 g : 0.000457 + g+1 : 0.000021 + g-1 : 0.000020 + g+2 : 0.000014 + g-2 : 0.000064 + g+3 : 0.000051 + g-3 : 0.000050 + g+4 : 0.000091 + g-4 : 0.000113 + + 8 C s : 3.226316 s : 3.226316 + pz : 0.991203 p : 2.764265 + px : 0.824690 + py : 0.948371 + dz2 : 0.034782 d : 0.104781 + dxz : 0.019227 + dyz : 0.004847 + dx2y2 : 0.029240 + dxy : 0.016686 + f0 : 0.000853 f : 0.007161 + f+1 : 0.001097 + f-1 : 0.000677 + f+2 : 0.001124 + f-2 : 0.000867 + f+3 : 0.001138 + f-3 : 0.001405 + g0 : 0.000048 g : 0.000458 + g+1 : 0.000074 + g-1 : 0.000043 + g+2 : 0.000043 + g-2 : 0.000030 + g+3 : 0.000040 + g-3 : 0.000037 + g+4 : 0.000068 + g-4 : 0.000075 + + 9 C s : 3.261453 s : 3.261453 + pz : 0.962817 p : 2.825927 + px : 0.921363 + py : 0.941747 + dz2 : 0.009906 d : 0.085149 + dxz : 0.021126 + dyz : 0.011784 + dx2y2 : 0.009451 + dxy : 0.032881 + f0 : 0.000909 f : 0.008352 + f+1 : 0.000647 + f-1 : 0.001084 + f+2 : 0.001354 + f-2 : 0.000937 + f+3 : 0.001436 + f-3 : 0.001985 + g0 : 0.000043 g : 0.000581 + g+1 : 0.000034 + g-1 : 0.000034 + g+2 : 0.000049 + g-2 : 0.000050 + g+3 : 0.000097 + g-3 : 0.000052 + g+4 : 0.000119 + g-4 : 0.000103 + + 10 H s : 0.835864 s : 0.835864 + pz : 0.015899 p : 0.042555 + px : 0.015688 + py : 0.010968 + dz2 : 0.000597 d : 0.004825 + dxz : 0.001261 + dyz : 0.000095 + dx2y2 : 0.001448 + dxy : 0.001423 + f0 : 0.000000 f : 0.000080 + f+1 : 0.000031 + f-1 : 0.000000 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000048 + f-3 : -0.000000 + + 11 H s : 0.837613 s : 0.837613 + pz : 0.014011 p : 0.040522 + px : 0.013561 + py : 0.012950 + dz2 : 0.000931 d : 0.005692 + dxz : 0.000311 + dyz : 0.001221 + dx2y2 : 0.001667 + dxy : 0.001562 + f0 : 0.000012 f : 0.000087 + f+1 : 0.000002 + f-1 : 0.000010 + f+2 : 0.000009 + f-2 : 0.000010 + f+3 : 0.000035 + f-3 : 0.000008 + + 12 H s : 0.830137 s : 0.830137 + pz : 0.011009 p : 0.041668 + px : 0.013680 + py : 0.016978 + dz2 : 0.001415 d : 0.005513 + dxz : 0.001937 + dyz : 0.001923 + dx2y2 : 0.000141 + dxy : 0.000097 + f0 : 0.000076 f : 0.000085 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.803544 s : 0.803544 + pz : 0.011959 p : 0.042892 + px : 0.014578 + py : 0.016355 + dz2 : 0.001297 d : 0.005305 + dxz : 0.001699 + dyz : 0.001704 + dx2y2 : 0.000417 + dxy : 0.000188 + f0 : 0.000045 f : 0.000081 + f+1 : 0.000003 + f-1 : 0.000028 + f+2 : 0.000003 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.820698 s : 0.820698 + pz : 0.009867 p : 0.037113 + px : 0.013792 + py : 0.013454 + dz2 : 0.001226 d : 0.005479 + dxz : 0.000807 + dyz : 0.000711 + dx2y2 : 0.001630 + dxy : 0.001106 + f0 : 0.000017 f : 0.000084 + f+1 : 0.000002 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : 0.000043 + f+3 : 0.000013 + f-3 : 0.000009 + + 15 H s : 0.804658 s : 0.804658 + pz : 0.017889 p : 0.048893 + px : 0.015407 + py : 0.015596 + dz2 : 0.001898 d : 0.006264 + dxz : 0.001750 + dyz : 0.001798 + dx2y2 : 0.000610 + dxy : 0.000208 + f0 : 0.000038 f : 0.000080 + f+1 : 0.000010 + f-1 : 0.000027 + f+2 : 0.000003 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 16 H s : 0.849082 s : 0.849082 + pz : 0.016456 p : 0.043944 + px : 0.012343 + py : 0.015145 + dz2 : 0.000630 d : 0.005092 + dxz : 0.000195 + dyz : 0.001232 + dx2y2 : 0.001397 + dxy : 0.001638 + f0 : 0.000004 f : 0.000082 + f+1 : 0.000003 + f-1 : 0.000024 + f+2 : 0.000003 + f-2 : 0.000002 + f+3 : 0.000037 + f-3 : 0.000009 + + 17 H s : 0.886509 s : 0.886509 + pz : 0.016610 p : 0.049377 + px : 0.014424 + py : 0.018343 + dz2 : 0.000691 d : 0.005617 + dxz : 0.000261 + dyz : 0.001212 + dx2y2 : 0.001653 + dxy : 0.001800 + f0 : 0.000004 f : 0.000083 + f+1 : 0.000002 + f-1 : 0.000024 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000032 + f-3 : 0.000014 + + 18 H s : 0.868952 s : 0.868952 + pz : 0.016376 p : 0.046539 + px : 0.012290 + py : 0.017874 + dz2 : 0.000659 d : 0.005260 + dxz : 0.000207 + dyz : 0.001223 + dx2y2 : 0.001344 + dxy : 0.001829 + f0 : 0.000004 f : 0.000080 + f+1 : 0.000002 + f-1 : 0.000023 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000031 + f-3 : 0.000014 + + 19 H s : 0.848416 s : 0.848416 + pz : 0.017506 p : 0.045327 + px : 0.011686 + py : 0.016135 + dz2 : 0.000539 d : 0.004533 + dxz : 0.000102 + dyz : 0.001283 + dx2y2 : 0.001242 + dxy : 0.001367 + f0 : 0.000005 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000024 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000026 + f-3 : 0.000022 + + 20 H s : 0.832801 s : 0.832801 + pz : 0.018027 p : 0.044725 + px : 0.015642 + py : 0.011055 + dz2 : 0.000546 d : 0.004443 + dxz : 0.001283 + dyz : 0.000082 + dx2y2 : 0.001192 + dxy : 0.001340 + f0 : 0.000006 f : 0.000087 + f+1 : 0.000024 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000026 + f-3 : 0.000022 + + 21 H s : 0.821287 s : 0.821287 + pz : 0.014206 p : 0.044490 + px : 0.014441 + py : 0.015844 + dz2 : 0.001663 d : 0.005619 + dxz : 0.001687 + dyz : 0.001672 + dx2y2 : 0.000439 + dxy : 0.000158 + f0 : 0.000042 f : 0.000085 + f+1 : 0.000033 + f-1 : 0.000006 + f+2 : 0.000004 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.833266 s : 0.833266 + pz : 0.013353 p : 0.041159 + px : 0.014420 + py : 0.013386 + dz2 : 0.000822 d : 0.005644 + dxz : 0.000146 + dyz : 0.001467 + dx2y2 : 0.001440 + dxy : 0.001768 + f0 : 0.000009 f : 0.000086 + f+1 : 0.000001 + f-1 : 0.000016 + f+2 : 0.000014 + f-2 : 0.000001 + f+3 : 0.000015 + f-3 : 0.000030 + + 23 H s : 0.838570 s : 0.838570 + pz : 0.016379 p : 0.042855 + px : 0.012415 + py : 0.014061 + dz2 : 0.000788 d : 0.004824 + dxz : 0.000596 + dyz : 0.000861 + dx2y2 : 0.001338 + dxy : 0.001240 + f0 : 0.000016 f : 0.000080 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : -0.000001 + f-2 : 0.000029 + f+3 : 0.000022 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.086344 + 1 C : 0.096190 + 2 C : 0.114685 + 3 C : -0.052788 + 4 C : 0.112433 + 5 C : 0.054944 + 6 C : 0.034090 + 7 C : 0.228870 + 8 C : 0.102802 + 9 C : 0.088840 + 10 H : -0.077170 + 11 H : -0.049955 + 12 H : -0.048265 + 13 H : -0.039248 + 14 H : -0.046348 + 15 H : -0.030868 + 16 H : -0.066416 + 17 H : -0.071428 + 18 H : -0.071347 + 19 H : -0.098937 + 20 H : -0.101400 + 21 H : -0.042622 + 22 H : -0.045142 + 23 H : -0.077263 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.557501 s : 2.557501 + pz : 0.823474 p : 2.753606 + px : 0.970112 + py : 0.960021 + dz2 : 0.080102 d : 0.546622 + dxz : 0.045039 + dyz : 0.100301 + dx2y2 : 0.191228 + dxy : 0.129952 + f0 : 0.003080 f : 0.053038 + f+1 : 0.005695 + f-1 : 0.005221 + f+2 : 0.006580 + f-2 : 0.008183 + f+3 : 0.010333 + f-3 : 0.013945 + g0 : 0.000464 g : 0.002888 + g+1 : 0.000197 + g-1 : 0.000190 + g+2 : 0.000279 + g-2 : 0.000262 + g+3 : 0.000357 + g-3 : 0.000397 + g+4 : 0.000495 + g-4 : 0.000246 + + 1 C s : 2.494477 s : 2.494477 + pz : 0.937492 p : 2.763672 + px : 0.896588 + py : 0.929593 + dz2 : 0.152321 d : 0.583292 + dxz : 0.091649 + dyz : 0.060901 + dx2y2 : 0.135376 + dxy : 0.143045 + f0 : 0.010195 f : 0.060528 + f+1 : 0.007168 + f-1 : 0.004860 + f+2 : 0.009087 + f-2 : 0.008225 + f+3 : 0.010079 + f-3 : 0.010915 + g0 : 0.000344 g : 0.001841 + g+1 : 0.000077 + g-1 : 0.000072 + g+2 : 0.000179 + g-2 : 0.000190 + g+3 : 0.000230 + g-3 : 0.000203 + g+4 : 0.000155 + g-4 : 0.000391 + + 2 C s : 2.486080 s : 2.486080 + pz : 0.944611 p : 2.753573 + px : 0.904201 + py : 0.904761 + dz2 : 0.119796 d : 0.584034 + dxz : 0.090420 + dyz : 0.102988 + dx2y2 : 0.123444 + dxy : 0.147387 + f0 : 0.008844 f : 0.059845 + f+1 : 0.006325 + f-1 : 0.006244 + f+2 : 0.008008 + f-2 : 0.008733 + f+3 : 0.009282 + f-3 : 0.012409 + g0 : 0.000175 g : 0.001784 + g+1 : 0.000078 + g-1 : 0.000255 + g+2 : 0.000203 + g-2 : 0.000105 + g+3 : 0.000231 + g-3 : 0.000150 + g+4 : 0.000342 + g-4 : 0.000246 + + 3 C s : 2.495165 s : 2.495165 + pz : 0.927967 p : 2.752223 + px : 0.919530 + py : 0.904725 + dz2 : 0.160442 d : 0.729282 + dxz : 0.107577 + dyz : 0.121067 + dx2y2 : 0.181307 + dxy : 0.158889 + f0 : 0.009585 f : 0.073768 + f+1 : 0.008378 + f-1 : 0.009404 + f+2 : 0.010941 + f-2 : 0.008388 + f+3 : 0.011933 + f-3 : 0.015138 + g0 : 0.000167 g : 0.002350 + g+1 : 0.000233 + g-1 : 0.000319 + g+2 : 0.000191 + g-2 : 0.000220 + g+3 : 0.000273 + g-3 : 0.000208 + g+4 : 0.000380 + g-4 : 0.000359 + + 4 C s : 2.553323 s : 2.553323 + pz : 0.783232 p : 2.730830 + px : 0.964486 + py : 0.983112 + dz2 : 0.058513 d : 0.547617 + dxz : 0.107314 + dyz : 0.039988 + dx2y2 : 0.187478 + dxy : 0.154324 + f0 : 0.003403 f : 0.052927 + f+1 : 0.005321 + f-1 : 0.003801 + f+2 : 0.006898 + f-2 : 0.006282 + f+3 : 0.012483 + f-3 : 0.014739 + g0 : 0.000378 g : 0.002870 + g+1 : 0.000251 + g-1 : 0.000178 + g+2 : 0.000277 + g-2 : 0.000343 + g+3 : 0.000303 + g-3 : 0.000257 + g+4 : 0.000267 + g-4 : 0.000616 + + 5 C s : 2.553800 s : 2.553800 + pz : 0.811460 p : 2.777679 + px : 0.983945 + py : 0.982274 + dz2 : 0.056965 d : 0.555783 + dxz : 0.100773 + dyz : 0.041165 + dx2y2 : 0.196428 + dxy : 0.160452 + f0 : 0.003380 f : 0.054852 + f+1 : 0.004789 + f-1 : 0.003885 + f+2 : 0.006921 + f-2 : 0.006646 + f+3 : 0.013283 + f-3 : 0.015948 + g0 : 0.000360 g : 0.002941 + g+1 : 0.000272 + g-1 : 0.000201 + g+2 : 0.000274 + g-2 : 0.000332 + g+3 : 0.000299 + g-3 : 0.000278 + g+4 : 0.000320 + g-4 : 0.000606 + + 6 C s : 2.566046 s : 2.566046 + pz : 0.800899 p : 2.772094 + px : 0.985019 + py : 0.986176 + dz2 : 0.057786 d : 0.570958 + dxz : 0.108368 + dyz : 0.040188 + dx2y2 : 0.203740 + dxy : 0.160875 + f0 : 0.003244 f : 0.053897 + f+1 : 0.004692 + f-1 : 0.003869 + f+2 : 0.006973 + f-2 : 0.006578 + f+3 : 0.013626 + f-3 : 0.014914 + g0 : 0.000373 g : 0.002916 + g+1 : 0.000274 + g-1 : 0.000197 + g+2 : 0.000274 + g-2 : 0.000332 + g+3 : 0.000307 + g-3 : 0.000257 + g+4 : 0.000312 + g-4 : 0.000588 + + 7 C s : 2.575719 s : 2.575719 + pz : 0.810831 p : 2.792447 + px : 0.994396 + py : 0.987220 + dz2 : 0.032994 d : 0.363761 + dxz : 0.036132 + dyz : 0.035672 + dx2y2 : 0.173199 + dxy : 0.085764 + f0 : 0.002117 f : 0.036892 + f+1 : 0.003378 + f-1 : 0.003279 + f+2 : 0.003095 + f-2 : 0.006012 + f+3 : 0.009304 + f-3 : 0.009707 + g0 : 0.000321 g : 0.002311 + g+1 : 0.000192 + g-1 : 0.000186 + g+2 : 0.000200 + g-2 : 0.000293 + g+3 : 0.000232 + g-3 : 0.000255 + g+4 : 0.000159 + g-4 : 0.000474 + + 8 C s : 2.492602 s : 2.492602 + pz : 0.924914 p : 2.759746 + px : 0.910724 + py : 0.924108 + dz2 : 0.147639 d : 0.582779 + dxz : 0.112700 + dyz : 0.053239 + dx2y2 : 0.162780 + dxy : 0.106421 + f0 : 0.008966 f : 0.060236 + f+1 : 0.009180 + f-1 : 0.005469 + f+2 : 0.008856 + f-2 : 0.007274 + f+3 : 0.008665 + f-3 : 0.011827 + g0 : 0.000124 g : 0.001835 + g+1 : 0.000347 + g-1 : 0.000127 + g+2 : 0.000118 + g-2 : 0.000179 + g+3 : 0.000205 + g-3 : 0.000206 + g+4 : 0.000231 + g-4 : 0.000298 + + 9 C s : 2.557046 s : 2.557046 + pz : 0.831759 p : 2.753449 + px : 0.943636 + py : 0.978054 + dz2 : 0.053489 d : 0.544779 + dxz : 0.102898 + dyz : 0.064228 + dx2y2 : 0.137334 + dxy : 0.186830 + f0 : 0.005091 f : 0.052995 + f+1 : 0.003735 + f-1 : 0.003470 + f+2 : 0.009629 + f-2 : 0.006198 + f+3 : 0.010344 + f-3 : 0.014528 + g0 : 0.000384 g : 0.002890 + g+1 : 0.000348 + g-1 : 0.000205 + g+2 : 0.000213 + g-2 : 0.000152 + g+3 : 0.000418 + g-3 : 0.000380 + g+4 : 0.000530 + g-4 : 0.000261 + + 10 H s : 0.778100 s : 0.778100 + pz : 0.062533 p : 0.234347 + px : 0.117648 + py : 0.054166 + dz2 : 0.005745 d : 0.063038 + dxz : 0.018895 + dyz : 0.000531 + dx2y2 : 0.016977 + dxy : 0.020890 + f0 : 0.000195 f : 0.001685 + f+1 : 0.000213 + f-1 : 0.000037 + f+2 : 0.000314 + f-2 : 0.000032 + f+3 : 0.000377 + f-3 : 0.000517 + + 11 H s : 0.749109 s : 0.749109 + pz : 0.067977 p : 0.233652 + px : 0.063627 + py : 0.102049 + dz2 : 0.010102 d : 0.065507 + dxz : 0.003820 + dyz : 0.016440 + dx2y2 : 0.017909 + dxy : 0.017237 + f0 : 0.000115 f : 0.001687 + f+1 : 0.000082 + f-1 : 0.000366 + f+2 : 0.000175 + f-2 : 0.000180 + f+3 : 0.000309 + f-3 : 0.000459 + + 12 H s : 0.745395 s : 0.745395 + pz : 0.117528 p : 0.236048 + px : 0.055974 + py : 0.062545 + dz2 : 0.020414 d : 0.065158 + dxz : 0.021294 + dyz : 0.022717 + dx2y2 : 0.000513 + dxy : 0.000220 + f0 : 0.000508 f : 0.001664 + f+1 : 0.000545 + f-1 : 0.000579 + f+2 : 0.000024 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000000 + + 13 H s : 0.739945 s : 0.739945 + pz : 0.115231 p : 0.231756 + px : 0.056146 + py : 0.060379 + dz2 : 0.020608 d : 0.065852 + dxz : 0.020383 + dyz : 0.020878 + dx2y2 : 0.002596 + dxy : 0.001388 + f0 : 0.000502 f : 0.001695 + f+1 : 0.000474 + f-1 : 0.000480 + f+2 : 0.000145 + f-2 : 0.000084 + f+3 : 0.000002 + f-3 : 0.000009 + + 14 H s : 0.746032 s : 0.746032 + pz : 0.077774 p : 0.232948 + px : 0.076975 + py : 0.078199 + dz2 : 0.015494 d : 0.065667 + dxz : 0.010119 + dyz : 0.010860 + dx2y2 : 0.016908 + dxy : 0.012286 + f0 : 0.000157 f : 0.001701 + f+1 : 0.000238 + f-1 : 0.000251 + f+2 : 0.000251 + f-2 : 0.000281 + f+3 : 0.000228 + f-3 : 0.000295 + + 15 H s : 0.728102 s : 0.728102 + pz : 0.113445 p : 0.233073 + px : 0.058938 + py : 0.060690 + dz2 : 0.022220 d : 0.067959 + dxz : 0.019741 + dyz : 0.020186 + dx2y2 : 0.004058 + dxy : 0.001754 + f0 : 0.000562 f : 0.001733 + f+1 : 0.000427 + f-1 : 0.000446 + f+2 : 0.000182 + f-2 : 0.000098 + f+3 : 0.000005 + f-3 : 0.000013 + + 16 H s : 0.766576 s : 0.766576 + pz : 0.061851 p : 0.234403 + px : 0.058594 + py : 0.113958 + dz2 : 0.006222 d : 0.063756 + dxz : 0.002088 + dyz : 0.016955 + dx2y2 : 0.018709 + dxy : 0.019782 + f0 : 0.000172 f : 0.001681 + f+1 : 0.000055 + f-1 : 0.000215 + f+2 : 0.000226 + f-2 : 0.000127 + f+3 : 0.000405 + f-3 : 0.000480 + + 17 H s : 0.763867 s : 0.763867 + pz : 0.064165 p : 0.241798 + px : 0.062517 + py : 0.115117 + dz2 : 0.006320 d : 0.064080 + dxz : 0.002056 + dyz : 0.017426 + dx2y2 : 0.018320 + dxy : 0.019958 + f0 : 0.000170 f : 0.001683 + f+1 : 0.000050 + f-1 : 0.000226 + f+2 : 0.000243 + f-2 : 0.000116 + f+3 : 0.000414 + f-3 : 0.000462 + + 18 H s : 0.774543 s : 0.774543 + pz : 0.059831 p : 0.232100 + px : 0.056810 + py : 0.115460 + dz2 : 0.006264 d : 0.063043 + dxz : 0.001846 + dyz : 0.016932 + dx2y2 : 0.017857 + dxy : 0.020144 + f0 : 0.000165 f : 0.001661 + f+1 : 0.000050 + f-1 : 0.000223 + f+2 : 0.000236 + f-2 : 0.000111 + f+3 : 0.000420 + f-3 : 0.000456 + + 19 H s : 0.792262 s : 0.792262 + pz : 0.067059 p : 0.243152 + px : 0.062358 + py : 0.113736 + dz2 : 0.005954 d : 0.061894 + dxz : 0.001575 + dyz : 0.017823 + dx2y2 : 0.017625 + dxy : 0.018917 + f0 : 0.000169 f : 0.001628 + f+1 : 0.000040 + f-1 : 0.000232 + f+2 : 0.000268 + f-2 : 0.000090 + f+3 : 0.000398 + f-3 : 0.000433 + + 20 H s : 0.794401 s : 0.794401 + pz : 0.069241 p : 0.243534 + px : 0.112758 + py : 0.061535 + dz2 : 0.006030 d : 0.061825 + dxz : 0.018066 + dyz : 0.001373 + dx2y2 : 0.017187 + dxy : 0.019168 + f0 : 0.000170 f : 0.001641 + f+1 : 0.000240 + f-1 : 0.000038 + f+2 : 0.000280 + f-2 : 0.000082 + f+3 : 0.000420 + f-3 : 0.000411 + + 21 H s : 0.740087 s : 0.740087 + pz : 0.111560 p : 0.235362 + px : 0.063974 + py : 0.059828 + dz2 : 0.021271 d : 0.065504 + dxz : 0.019005 + dyz : 0.020347 + dx2y2 : 0.003427 + dxy : 0.001453 + f0 : 0.000531 f : 0.001669 + f+1 : 0.000425 + f-1 : 0.000454 + f+2 : 0.000167 + f-2 : 0.000079 + f+3 : 0.000010 + f-3 : 0.000002 + + 22 H s : 0.745896 s : 0.745896 + pz : 0.065253 p : 0.232118 + px : 0.058472 + py : 0.108393 + dz2 : 0.008612 d : 0.065441 + dxz : 0.001395 + dyz : 0.019456 + dx2y2 : 0.016458 + dxy : 0.019521 + f0 : 0.000136 f : 0.001687 + f+1 : 0.000034 + f-1 : 0.000357 + f+2 : 0.000285 + f-2 : 0.000080 + f+3 : 0.000406 + f-3 : 0.000390 + + 23 H s : 0.777659 s : 0.777659 + pz : 0.070820 p : 0.234790 + px : 0.077777 + py : 0.086193 + dz2 : 0.008932 d : 0.063127 + dxz : 0.008619 + dyz : 0.011732 + dx2y2 : 0.018938 + dxy : 0.014906 + f0 : 0.000111 f : 0.001687 + f+1 : 0.000165 + f-1 : 0.000233 + f+2 : 0.000162 + f-2 : 0.000301 + f+3 : 0.000322 + f-3 : 0.000392 + + + + ***************************** + * 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 6.1815 6.0000 -0.1815 3.8545 3.8545 -0.0000 + 1 C 6.2031 6.0000 -0.2031 3.7998 3.7998 -0.0000 + 2 C 6.2704 6.0000 -0.2704 3.6823 3.6823 -0.0000 + 3 C 6.1269 6.0000 -0.1269 3.4584 3.4584 0.0000 + 4 C 6.1561 6.0000 -0.1561 3.7049 3.7049 -0.0000 + 5 C 6.0471 6.0000 -0.0471 3.8177 3.8177 -0.0000 + 6 C 6.0667 6.0000 -0.0667 3.8487 3.8487 -0.0000 + 7 C 6.2651 6.0000 -0.2651 3.8826 3.8826 -0.0000 + 8 C 6.1030 6.0000 -0.1030 3.6926 3.6926 -0.0000 + 9 C 6.1815 6.0000 -0.1815 3.8471 3.8471 -0.0000 + 10 H 0.8833 1.0000 0.1167 1.0122 1.0122 0.0000 + 11 H 0.8839 1.0000 0.1161 0.9975 0.9975 -0.0000 + 12 H 0.8774 1.0000 0.1226 0.9968 0.9968 -0.0000 + 13 H 0.8518 1.0000 0.1482 1.0174 1.0174 0.0000 + 14 H 0.8634 1.0000 0.1366 0.9852 0.9852 -0.0000 + 15 H 0.8599 1.0000 0.1401 1.0431 1.0431 -0.0000 + 16 H 0.8982 1.0000 0.1018 1.0184 1.0184 0.0000 + 17 H 0.9416 1.0000 0.0584 1.0372 1.0372 0.0000 + 18 H 0.9208 1.0000 0.0792 1.0407 1.0407 0.0000 + 19 H 0.8984 1.0000 0.1016 1.0387 1.0387 -0.0000 + 20 H 0.8821 1.0000 0.1179 1.0272 1.0272 -0.0000 + 21 H 0.8715 1.0000 0.1285 1.0139 1.0139 -0.0000 + 22 H 0.8802 1.0000 0.1198 1.0007 1.0007 -0.0000 + 23 H 0.8863 1.0000 0.1137 1.0129 1.0129 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9767 B( 0-C , 9-C ) : 1.7982 B( 0-C , 10-H ) : 1.0097 +B( 1-C , 2-C ) : 0.8816 B( 1-C , 11-H ) : 0.9766 B( 1-C , 12-H ) : 0.9652 +B( 2-C , 3-C ) : 0.7968 B( 2-C , 13-H ) : 0.9771 B( 2-C , 14-H ) : 0.9820 +B( 3-C , 4-C ) : 0.9293 B( 3-C , 8-C ) : 0.7781 B( 3-C , 15-H ) : 0.9776 +B( 4-C , 5-C ) : 1.6592 B( 4-C , 7-C ) : 0.1138 B( 4-C , 16-H ) : 1.0149 +B( 5-C , 6-C ) : 1.0758 B( 5-C , 17-H ) : 1.0302 B( 6-C , 7-C ) : 1.7155 +B( 6-C , 18-H ) : 1.0226 B( 7-C , 19-H ) : 1.0110 B( 7-C , 20-H ) : 1.0035 +B( 8-C , 9-C ) : 0.9746 B( 8-C , 21-H ) : 0.9677 B( 8-C , 22-H ) : 0.9729 +B( 9-C , 23-H ) : 1.0094 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 9 sec + +Total time .... 69.281 sec +Sum of individual times .... 66.453 sec ( 95.9%) + +SCF preparation .... 0.612 sec ( 0.9%) +Fock matrix formation .... 60.371 sec ( 87.1%) + Startup .... 0.193 sec ( 0.3% of F) + Split-RI-J .... 39.643 sec ( 65.7% of F) + XC integration .... 22.453 sec ( 37.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.705 sec ( 7.6% of XC) + Density eval. .... 8.062 sec ( 35.9% of XC) + XC-Functional eval. .... 0.132 sec ( 0.6% of XC) + XC-Potential eval. .... 9.739 sec ( 43.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.629 sec ( 0.9%) +Total Energy calculation .... 0.251 sec ( 0.4%) +Population analysis .... 0.190 sec ( 0.3%) +Orbital Transformation .... 0.505 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.044 sec ( 3.0%) +SOSCF solution .... 1.851 sec ( 2.7%) +Finished LeanSCF after 69.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 145.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ( 24 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0143, -0.1014, 0.0356) +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 ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 18.7 sec) + DFT XC-terms ... done ( 27.8 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 0.7 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 5.9 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 54.5 sec) + + +Property integrals calculated in 54.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.675393780468 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ... 0.014284 -0.101440 0.035582 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 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 ... 1182 +Dimension of the CPSCF-problem ... 42365 +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 = 2.2820e-01 ( 1.5 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.6549e-03 ( 1.5 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.9562e-05 ( 1.5 sec 3/ 3 done) + +CP-SCF equations solved in 4.5 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 180.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ... 0.014284 -0.101440 0.035582 + +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 ( 24 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 : -389.6753937804684824 Eh +Basis : AO + X Y Z +Electronic contribution: -0.011876596 -1.342060706 -0.143126622 +Nuclear contribution : -0.185788083 1.319395089 0.045837055 + ----------------------------------------- +Total Dipole Moment : -0.197664680 -0.022665617 -0.097289567 + ----------------------------------------- +Magnitude (a.u.) : 0.221473059 +Magnitude (Debye) : 0.562939777 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122115 0.019198 0.017360 +Rotational constants in MHz : 3660.927870 575.549502 520.450140 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.209563 0.014294 0.070209 +x,y,z [Debye]: -0.532667 0.036333 0.178456 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.1 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) : + 263.071 0.886 0.516 + 2.566 256.401 -18.320 + -1.817 -16.222 230.201 + +Paramagnetic contribution to the shielding tensor (ppm): + -323.951 -22.611 8.743 + -31.411 -193.471 58.131 + 11.780 57.648 -99.229 + +Total shielding tensor (ppm): + -60.880 -21.725 9.258 + -28.846 62.930 39.811 + 9.963 41.426 130.972 + + + Diagonalized sT*s matrix: + + sDSO 264.786 263.234 221.654 iso= 249.891 + sPSO -218.493 -326.426 -71.733 iso= -205.550 + --------------- --------------- --------------- + Total 46.293 -63.192 149.921 iso= 44.341 + + Orientation: + X -0.0474974 0.9986174 -0.0225226 + Y 0.9024668 0.0525669 0.4275399 + Z -0.4281328 0.0000189 0.9037159 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.774 1.328 0.753 + -2.299 238.163 -4.890 + 3.487 -3.416 239.550 + +Paramagnetic contribution to the shielding tensor (ppm): + -96.454 3.388 -2.783 + 11.590 -95.051 10.470 + -5.767 5.510 -92.144 + +Total shielding tensor (ppm): + 153.319 4.716 -2.030 + 9.291 143.112 5.580 + -2.279 2.094 147.406 + + + Diagonalized sT*s matrix: + + sDSO 244.119 236.254 247.114 iso= 242.495 + sPSO -106.536 -86.884 -90.230 iso= -94.550 + --------------- --------------- --------------- + Total 137.583 149.370 156.884 iso= 147.946 + + Orientation: + X -0.4106884 -0.1646284 -0.8967901 + Y 0.8174599 0.3691640 -0.4421282 + Z -0.4038494 0.9146669 0.0170342 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 254.244 -3.124 1.332 + -7.661 254.957 0.213 + 0.237 -2.635 245.349 + +Paramagnetic contribution to the shielding tensor (ppm): + -106.983 -1.423 0.663 + 2.682 -105.102 3.139 + -1.603 -0.661 -93.298 + +Total shielding tensor (ppm): + 147.261 -4.547 1.995 + -4.979 149.854 3.353 + -1.366 -3.295 152.050 + + + Diagonalized sT*s matrix: + + sDSO 249.309 245.203 260.037 iso= 251.516 + sPSO -105.696 -93.164 -106.524 iso= -101.795 + --------------- --------------- --------------- + Total 143.614 152.038 153.513 iso= 149.722 + + Orientation: + X 0.7953176 0.0509385 -0.6040490 + Y 0.6058555 -0.1000383 0.7892601 + Z -0.0202243 -0.9936788 -0.1104236 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.755 -3.142 -2.350 + -0.067 247.651 -2.871 + -3.034 -7.081 237.534 + +Paramagnetic contribution to the shielding tensor (ppm): + -118.471 -6.672 1.556 + -4.649 -119.701 4.167 + 12.252 3.668 -90.975 + +Total shielding tensor (ppm): + 138.284 -9.814 -0.793 + -4.716 127.950 1.297 + 9.217 -3.413 146.559 + + + Diagonalized sT*s matrix: + + sDSO 248.903 250.587 242.450 iso= 247.314 + sPSO -124.746 -111.068 -93.333 iso= -109.716 + --------------- --------------- --------------- + Total 124.158 139.519 149.117 iso= 137.598 + + Orientation: + X 0.4753334 -0.7341280 0.4848859 + Y 0.8784101 0.4270299 -0.2145721 + Z -0.0495374 0.5279219 0.8478470 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 272.072 4.367 10.017 + 1.406 256.759 5.992 + 3.309 7.901 243.671 + +Paramagnetic contribution to the shielding tensor (ppm): + -268.358 53.125 -30.043 + 49.682 -281.901 -34.112 + -20.439 -35.748 -127.014 + +Total shielding tensor (ppm): + 3.714 57.492 -20.026 + 51.089 -25.141 -28.121 + -17.130 -27.847 116.657 + + + Diagonalized sT*s matrix: + + sDSO 273.460 258.960 240.081 iso= 257.501 + sPSO -240.572 -325.751 -110.949 iso= -225.758 + --------------- --------------- --------------- + Total 32.888 -66.791 129.132 iso= 31.743 + + Orientation: + X 0.8107397 0.5402670 -0.2254168 + Y 0.4787420 -0.8335000 -0.2758332 + Z 0.3369084 -0.1157124 0.9344000 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.464 4.002 8.333 + 3.996 256.370 3.283 + 7.325 3.328 245.200 + +Paramagnetic contribution to the shielding tensor (ppm): + -253.978 53.961 -24.053 + 40.279 -266.882 -27.860 + -25.886 -26.215 -112.699 + +Total shielding tensor (ppm): + 15.485 57.963 -15.720 + 44.275 -10.512 -24.577 + -18.561 -22.888 132.501 + + + Diagonalized sT*s matrix: + + sDSO 271.510 256.858 242.666 iso= 257.011 + sPSO -259.012 -273.828 -100.719 iso= -211.186 + --------------- --------------- --------------- + Total 12.498 -16.970 141.946 iso= 45.825 + + Orientation: + X 0.9758208 -0.0364265 -0.2155154 + Y -0.0140100 0.9735633 -0.2279872 + Z 0.2181227 0.2254940 0.9495130 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.760 2.626 8.990 + 2.297 257.101 9.896 + 9.881 7.593 230.589 + +Paramagnetic contribution to the shielding tensor (ppm): + -262.880 59.447 -25.844 + 55.688 -286.711 -35.849 + -27.499 -32.685 -101.256 + +Total shielding tensor (ppm): + 4.880 62.074 -16.854 + 57.986 -29.610 -25.953 + -17.618 -25.092 129.332 + + + Diagonalized sT*s matrix: + + sDSO 270.961 258.188 226.301 iso= 251.817 + sPSO -230.764 -333.089 -86.994 iso= -216.949 + --------------- --------------- --------------- + Total 40.196 -74.901 139.307 iso= 34.867 + + Orientation: + X 0.8100922 0.5435055 -0.2198916 + Y 0.5006593 -0.8364371 -0.2229646 + Z 0.3051080 -0.0705311 0.9497023 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.803 5.589 8.842 + 5.269 261.872 8.915 + 9.874 9.888 229.213 + +Paramagnetic contribution to the shielding tensor (ppm): + -249.506 51.790 -27.597 + 54.262 -235.232 -24.182 + -28.157 -25.824 -85.725 + +Total shielding tensor (ppm): + 13.297 57.379 -18.755 + 59.531 26.639 -15.267 + -18.283 -15.936 143.488 + + + Diagonalized sT*s matrix: + + sDSO 256.944 271.838 225.105 iso= 251.296 + sPSO -295.736 -201.081 -73.647 iso= -190.155 + --------------- --------------- --------------- + Total -38.791 70.758 151.458 iso= 61.141 + + Orientation: + X 0.7257906 0.6513579 -0.2212710 + Y -0.6878724 0.6907858 -0.2228151 + Z 0.0077184 0.3139233 0.9494170 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.169 1.307 -4.776 + 6.704 241.975 -4.946 + -4.061 -2.196 248.200 + +Paramagnetic contribution to the shielding tensor (ppm): + -102.420 7.848 -0.479 + 2.627 -109.090 8.411 + -2.893 2.886 -108.511 + +Total shielding tensor (ppm): + 150.749 9.155 -5.256 + 9.332 132.886 3.465 + -6.954 0.690 139.689 + + + Diagonalized sT*s matrix: + + sDSO 242.665 243.803 256.877 iso= 247.782 + sPSO -115.309 -103.972 -100.740 iso= -106.674 + --------------- --------------- --------------- + Total 127.357 139.831 156.137 iso= 141.108 + + Orientation: + X -0.4206086 0.1257640 -0.8984831 + Y 0.8384381 0.4321983 -0.3320032 + Z -0.3465688 0.8929659 0.2872316 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.859 -3.334 1.021 + -1.477 253.335 -14.566 + 0.302 -13.620 231.435 + +Paramagnetic contribution to the shielding tensor (ppm): + -303.076 -44.639 26.528 + -39.681 -204.145 62.075 + 24.407 67.209 -110.409 + +Total shielding tensor (ppm): + -35.217 -47.973 27.549 + -41.158 49.190 47.509 + 24.708 53.589 121.026 + + + Diagonalized sT*s matrix: + + sDSO 266.634 261.407 224.588 iso= 250.876 + sPSO -222.265 -317.833 -77.532 iso= -205.876 + --------------- --------------- --------------- + Total 44.369 -56.426 147.057 iso= 45.000 + + Orientation: + X 0.7201626 0.6932048 0.0288605 + Y -0.6213237 0.6258584 0.4714426 + Z 0.3087437 -0.3574470 0.8814244 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 44.590 -2.776 2.661 + -0.039 20.573 -5.103 + 0.165 -5.129 13.878 + +Paramagnetic contribution to the shielding tensor (ppm): + -19.092 2.756 -2.644 + -0.460 5.829 3.799 + -0.020 3.972 10.058 + +Total shielding tensor (ppm): + 25.498 -0.020 0.016 + -0.499 26.402 -1.304 + 0.145 -1.158 23.936 + + + Diagonalized sT*s matrix: + + sDSO 11.257 43.156 24.628 iso= 26.347 + sPSO 12.169 -17.708 2.333 iso= -1.068 + --------------- --------------- --------------- + Total 23.426 25.448 26.961 iso= 25.279 + + Orientation: + X 0.0112624 -0.9823901 0.1865015 + Y 0.3844288 -0.1679248 -0.9077531 + Z 0.9230859 0.0819200 0.3757678 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.545 -6.756 -2.073 + -9.828 33.378 2.299 + -2.196 0.428 28.045 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.077 3.360 2.000 + 6.287 -0.934 -1.624 + 1.944 1.048 -3.450 + +Total shielding tensor (ppm): + 29.622 -3.396 -0.074 + -3.541 32.444 0.675 + -0.252 1.476 24.595 + + + Diagonalized sT*s matrix: + + sDSO 27.869 20.846 39.254 iso= 29.323 + sPSO -3.442 6.518 -4.383 iso= -0.436 + --------------- --------------- --------------- + Total 24.426 27.364 34.871 iso= 28.887 + + Orientation: + X -0.0815921 0.8300031 -0.5517586 + Y -0.1599700 0.5355209 0.8292328 + Z 0.9837440 0.1559236 0.0890813 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.994 -1.051 1.466 + -0.757 22.545 -4.411 + 5.383 -0.712 40.352 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.454 1.093 0.479 + 0.495 3.671 2.117 + -3.255 -2.309 -7.441 + +Total shielding tensor (ppm): + 27.448 0.043 1.946 + -0.262 26.216 -2.294 + 2.128 -3.021 32.911 + + + Diagonalized sT*s matrix: + + sDSO 23.329 23.738 40.824 iso= 29.297 + sPSO 1.791 3.324 -6.431 iso= -0.439 + --------------- --------------- --------------- + Total 25.119 27.063 34.393 iso= 28.858 + + Orientation: + X -0.2891370 0.9170053 0.2747744 + Y 0.8779874 0.3684141 -0.3056292 + Z 0.3814944 -0.1528798 0.9116413 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.151 1.063 -0.004 + -3.681 29.376 5.525 + -2.159 3.027 45.689 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.043 -1.853 1.651 + 4.190 -0.402 -2.043 + 3.580 1.210 -14.719 + +Total shielding tensor (ppm): + 29.108 -0.790 1.647 + 0.509 28.974 3.483 + 1.421 4.236 30.970 + + + Diagonalized sT*s matrix: + + sDSO 31.630 30.021 42.564 iso= 34.739 + sPSO -5.978 -0.835 -8.350 iso= -5.055 + --------------- --------------- --------------- + Total 25.652 29.186 34.214 iso= 29.684 + + Orientation: + X 0.3123905 0.9229399 0.2249314 + Y 0.7200858 -0.3845007 0.5776120 + Z -0.6195874 0.0184706 0.7847103 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.987 5.748 -4.467 + 1.891 36.884 -7.119 + -6.171 -6.524 36.495 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.992 -3.828 3.733 + 0.679 -6.631 4.229 + 5.688 2.438 -10.326 + +Total shielding tensor (ppm): + 30.995 1.920 -0.733 + 2.570 30.253 -2.890 + -0.484 -4.086 26.168 + + + Diagonalized sT*s matrix: + + sDSO 31.079 30.207 44.079 iso= 35.122 + sPSO -6.965 -0.878 -10.106 iso= -5.983 + --------------- --------------- --------------- + Total 24.114 29.329 33.973 iso= 29.139 + + Orientation: + X -0.0885239 -0.7879789 -0.6093052 + Y 0.5086723 0.4901660 -0.7078064 + Z 0.8563971 -0.3725944 0.3574316 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.560 -0.291 0.727 + 4.363 27.833 4.412 + 3.063 3.118 43.654 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.674 -0.261 -1.065 + -5.421 -0.793 -2.006 + -2.847 -0.231 -11.391 + +Total shielding tensor (ppm): + 26.886 -0.552 -0.338 + -1.058 27.040 2.407 + 0.216 2.887 32.263 + + + Diagonalized sT*s matrix: + + sDSO 29.092 29.345 43.610 iso= 34.016 + sPSO -3.550 -2.090 -10.219 iso= -5.286 + --------------- --------------- --------------- + Total 25.543 27.255 33.391 iso= 28.730 + + Orientation: + X 0.4710249 0.8804595 -0.0540978 + Y 0.8204175 -0.4147199 0.3936021 + Z -0.3241152 0.2297791 0.9176878 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.897 -5.107 0.689 + -0.856 41.427 2.811 + -0.463 2.917 33.135 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.863 6.749 0.021 + 1.198 -18.662 -2.514 + 0.744 -2.740 -9.464 + +Total shielding tensor (ppm): + 29.033 1.642 0.710 + 0.342 22.765 0.297 + 0.281 0.177 23.671 + + + Diagonalized sT*s matrix: + + sDSO 41.064 34.119 32.277 iso= 35.820 + sPSO -18.475 -10.473 -3.041 iso= -10.663 + --------------- --------------- --------------- + Total 22.589 23.646 29.235 iso= 25.157 + + Orientation: + X 0.1504024 0.1212453 0.9811619 + Y -0.9766889 -0.1355300 0.1664646 + Z 0.1531600 -0.9833266 0.0980348 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.869 -0.512 0.044 + -3.635 41.245 -0.225 + -1.829 0.619 38.991 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.189 3.843 2.107 + 6.420 -19.245 0.369 + 4.121 -0.145 -15.660 + +Total shielding tensor (ppm): + 29.680 3.331 2.152 + 2.785 22.000 0.143 + 2.292 0.473 23.331 + + + Diagonalized sT*s matrix: + + sDSO 41.872 39.034 34.198 iso= 38.368 + sPSO -21.038 -16.210 -2.845 iso= -13.364 + --------------- --------------- --------------- + Total 20.834 22.824 31.353 iso= 25.004 + + Orientation: + X 0.3713221 0.1710739 0.9126081 + Y -0.9038574 0.2915571 0.3131075 + Z -0.2125128 -0.9411313 0.2628880 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.655 -4.724 1.025 + -4.258 39.929 5.723 + 1.774 4.094 20.462 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.376 6.886 0.187 + 6.495 -16.929 -5.373 + -0.500 -3.756 3.376 + +Total shielding tensor (ppm): + 27.280 2.163 1.213 + 2.237 23.000 0.350 + 1.275 0.337 23.838 + + + Diagonalized sT*s matrix: + + sDSO 42.491 18.896 30.660 iso= 30.682 + sPSO -20.438 4.614 -2.104 iso= -5.976 + --------------- --------------- --------------- + Total 22.053 23.509 28.556 iso= 24.706 + + Orientation: + X 0.4068292 0.1967338 0.8920683 + Y -0.9068986 0.2042064 0.3685576 + Z -0.1096584 -0.9589555 0.2614947 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.579 -0.715 1.466 + -1.505 41.095 3.421 + 1.609 4.835 21.436 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.610 4.828 -0.129 + 2.847 -15.449 -3.023 + -0.892 -3.802 4.004 + +Total shielding tensor (ppm): + 26.969 4.113 1.337 + 1.343 25.646 0.398 + 0.717 1.034 25.440 + + + Diagonalized sT*s matrix: + + sDSO 37.099 20.251 33.760 iso= 30.370 + sPSO -13.597 4.807 -4.265 iso= -4.352 + --------------- --------------- --------------- + Total 23.502 25.058 29.495 iso= 26.018 + + Orientation: + X 0.6456069 0.2036242 0.7360223 + Y -0.7628519 0.2165566 0.6092292 + Z -0.0353367 -0.9547986 0.2951455 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.801 -2.320 6.298 + -2.902 26.072 4.630 + 7.610 4.517 6.999 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.732 3.768 -5.518 + 5.863 -0.054 -3.730 + -6.463 -3.975 18.348 + +Total shielding tensor (ppm): + 27.070 1.448 0.779 + 2.961 26.018 0.900 + 1.147 0.542 25.347 + + + Diagonalized sT*s matrix: + + sDSO 34.097 4.470 35.305 iso= 24.624 + sPSO -9.820 20.501 -6.119 iso= 1.521 + --------------- --------------- --------------- + Total 24.277 24.972 29.186 iso= 26.145 + + Orientation: + X 0.6165668 0.2077008 0.7594115 + Y -0.7859424 0.2190534 0.5781956 + Z -0.0462600 -0.9533499 0.2983019 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.075 1.314 2.645 + 1.652 23.619 -2.084 + 0.509 -1.011 44.829 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.803 -1.374 -1.183 + -1.625 3.077 0.407 + 0.481 -1.502 -12.438 + +Total shielding tensor (ppm): + 28.878 -0.061 1.462 + 0.026 26.696 -1.677 + 0.990 -2.513 32.392 + + + Diagonalized sT*s matrix: + + sDSO 24.609 28.632 43.282 iso= 32.174 + sPSO 1.351 -0.010 -9.899 iso= -2.853 + --------------- --------------- --------------- + Total 25.959 28.622 33.384 iso= 29.322 + + Orientation: + X -0.1344842 0.9592640 0.2484484 + Y 0.9322704 0.2074584 -0.2963662 + Z 0.3358362 -0.1917645 0.9221933 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.981 -2.386 -1.425 + 2.113 39.091 1.574 + 1.194 2.041 31.365 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.718 2.197 0.866 + -2.451 -4.974 -1.409 + -2.132 -1.493 -6.426 + +Total shielding tensor (ppm): + 27.699 -0.189 -0.559 + -0.338 34.117 0.165 + -0.938 0.548 24.939 + + + Diagonalized sT*s matrix: + + sDSO 30.917 26.316 39.204 iso= 32.145 + sPSO -6.176 1.554 -5.060 iso= -3.227 + --------------- --------------- --------------- + Total 24.740 27.870 34.144 iso= 28.918 + + Orientation: + X 0.2392344 -0.9698161 0.0471563 + Y -0.0266290 -0.0551016 -0.9981256 + Z 0.9705966 0.2375303 -0.0390074 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.832 9.119 -4.576 + 8.279 30.425 -8.591 + -4.613 -8.835 17.823 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.674 -10.055 5.061 + -8.628 -4.320 7.387 + 4.623 7.825 5.792 + +Total shielding tensor (ppm): + 26.158 -0.937 0.486 + -0.349 26.104 -1.204 + 0.010 -1.010 23.615 + + + Diagonalized sT*s matrix: + + sDSO 13.624 43.514 24.943 iso= 27.360 + sPSO 9.570 -17.885 2.112 iso= -2.067 + --------------- --------------- --------------- + Total 23.194 25.629 27.055 iso= 25.293 + + Orientation: + X -0.0031583 0.7970640 -0.6038866 + Y 0.3574529 0.5648908 0.7437243 + Z 0.9339258 -0.2135121 -0.2866969 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 44.341 158.371 + 1 C 147.946 13.407 + 2 C 149.722 5.687 + 3 C 137.598 17.278 + 4 C 31.743 146.083 + 5 C 45.825 144.182 + 6 C 34.867 156.660 + 7 C 61.141 135.475 + 8 C 141.108 22.543 + 9 C 45.000 153.085 + 10 H 25.279 2.524 + 11 H 28.887 8.976 + 12 H 28.858 8.302 + 13 H 29.684 6.794 + 14 H 29.139 7.251 + 15 H 28.730 6.992 + 16 H 25.157 6.118 + 17 H 25.004 9.523 + 18 H 24.706 5.775 + 19 H 26.018 5.215 + 20 H 26.145 4.562 + 21 H 29.322 6.093 + 22 H 28.918 7.839 + 23 H 25.293 2.643 + + +NMR shielding tensor and spin rotation calculation done in 2.2 sec + +Maximum memory used throughout the entire PROP-calculation: 139.2 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 ... 140.406 sec (= 2.340 min) +Startup calculation ... 4.289 sec (= 0.071 min) 3.1 % +SCF iterations ... 71.602 sec (= 1.193 min) 51.0 % +Property integrals ... 55.492 sec (= 0.925 min) 39.5 % +SCF Response ... 5.867 sec (= 0.098 min) 4.2 % +Property calculations ... 3.155 sec (= 0.053 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 123 msec diff --git a/Butadien/p_{0,5}/orca_opt.out b/Butadien/p_{0,5}/orca_opt.out new file mode 100644 index 0000000..d310dc4 --- /dev/null +++ b/Butadien/p_{0,5}/orca_opt.out @@ -0,0 +1,9967 @@ + + ***************** + * 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 11:41:41 2026 + * Host name: algochem-pc1 + * Process ID: 24930 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} + *********************************** + + + +*************************************** +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 .... 72 + +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 .... 115 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.5088 0.403884 + 2. B(C 2,C 1) 1.5357 0.365790 + 3. B(C 3,C 2) 1.5150 0.394682 + 4. B(C 4,C 3) 1.4905 0.431986 + 5. B(C 5,C 4) 1.3347 0.765440 + 6. B(C 6,C 5) 1.4578 0.487099 + 7. B(C 7,C 6) 1.3431 0.742192 + 8. B(C 8,C 3) 1.4887 0.434731 + 9. B(C 9,C 8) 1.4689 0.467591 + 10. B(C 9,C 0) 1.3279 0.785043 + 11. B(H 10,C 0) 1.0918 0.357767 + 12. B(H 11,C 1) 1.0970 0.351008 + 13. B(H 12,C 1) 1.0886 0.361917 + 14. B(H 13,C 2) 1.1151 0.328378 + 15. B(H 14,C 2) 1.1105 0.333921 + 16. B(H 15,C 3) 1.1217 0.320553 + 17. B(H 16,C 4) 1.0647 0.395220 + 18. B(H 17,C 5) 1.0815 0.371539 + 19. B(H 18,C 6) 1.0811 0.372045 + 20. B(H 19,C 7) 1.0760 0.379173 + 21. B(H 20,C 7) 1.0820 0.370786 + 22. B(H 21,C 8) 1.1231 0.318892 + 23. B(H 22,C 8) 1.1295 0.311471 + 24. B(H 23,C 9) 1.0828 0.369783 + 25. A(C 9,C 0,H 10) 123.1157 0.366981 + 26. A(C 1,C 0,H 10) 121.3400 0.328159 + 27. A(C 1,C 0,C 9) 115.5443 0.419349 + 28. A(C 0,C 1,C 2) 103.5723 0.366911 + 29. A(H 11,C 1,H 12) 116.6967 0.289903 + 30. A(C 0,C 1,H 11) 111.8734 0.327128 + 31. A(C 0,C 1,H 12) 108.8427 0.328784 + 32. A(C 2,C 1,H 12) 107.8692 0.323467 + 33. A(C 2,C 1,H 11) 107.0791 0.321848 + 34. A(H 13,C 2,H 14) 112.3907 0.283322 + 35. A(C 3,C 2,H 14) 112.1323 0.323229 + 36. A(C 1,C 2,H 14) 109.8397 0.319233 + 37. A(C 1,C 2,C 3) 104.9341 0.365465 + 38. A(C 3,C 2,H 13) 111.0470 0.322343 + 39. A(C 1,C 2,H 13) 106.0430 0.318362 + 40. A(C 2,C 3,C 4) 111.9538 0.376071 + 41. A(C 2,C 3,H 15) 106.0129 0.321073 + 42. A(C 8,C 3,H 15) 109.9196 0.326205 + 43. A(C 4,C 3,C 8) 112.8585 0.382420 + 44. A(C 2,C 3,C 8) 109.3789 0.376483 + 45. A(C 4,C 3,H 15) 106.4458 0.325865 + 46. A(C 5,C 4,H 16) 120.5744 0.371694 + 47. A(C 3,C 4,H 16) 117.2460 0.337361 + 48. A(C 3,C 4,C 5) 122.1796 0.422502 + 49. A(C 6,C 5,H 17) 120.8067 0.340660 + 50. A(C 4,C 5,H 17) 116.8958 0.367768 + 51. A(C 4,C 5,C 6) 122.2976 0.431691 + 52. A(C 5,C 6,H 18) 119.2028 0.340737 + 53. A(C 5,C 6,C 7) 118.7120 0.429307 + 54. A(C 7,C 6,H 18) 122.0852 0.365914 + 55. A(H 19,C 7,H 20) 124.8552 0.294567 + 56. A(C 6,C 7,H 20) 119.3574 0.365701 + 57. A(C 6,C 7,H 19) 115.7874 0.367106 + 58. A(H 21,C 8,H 22) 104.5565 0.279020 + 59. A(C 3,C 8,C 9) 115.3276 0.387728 + 60. A(C 9,C 8,H 22) 109.4979 0.328586 + 61. A(C 3,C 8,H 22) 109.3097 0.324667 + 62. A(C 9,C 8,H 21) 108.4396 0.329866 + 63. A(C 3,C 8,H 21) 109.1583 0.325926 + 64. A(C 0,C 9,C 8) 125.0070 0.430484 + 65. A(C 8,C 9,H 23) 118.1275 0.338075 + 66. A(C 0,C 9,H 23) 116.8655 0.369067 + 67. D(H 11,C 1,C 0,C 9) -159.0679 0.012096 + 68. D(H 12,C 1,C 0,C 9) 70.5008 0.012096 + 69. D(C 2,C 1,C 0,C 9) -44.0764 0.012096 + 70. D(H 11,C 1,C 0,H 10) 20.9323 0.012096 + 71. D(C 2,C 1,C 0,H 10) 135.9238 0.012096 + 72. D(C 3,C 2,C 1,H 11) -166.5419 0.010712 + 73. D(H 13,C 2,C 1,H 12) -157.7906 0.010712 + 74. D(H 13,C 2,C 1,C 0) -42.5183 0.010712 + 75. D(C 3,C 2,C 1,H 12) -40.1808 0.010712 + 76. D(C 3,C 2,C 1,C 0) 75.0914 0.010712 + 77. D(H 13,C 2,C 1,H 11) 75.8484 0.010712 + 78. D(C 4,C 3,C 2,H 14) 53.2169 0.012372 + 79. D(C 8,C 3,C 2,C 1) -61.7384 0.012372 + 80. D(C 4,C 3,C 2,C 1) 172.4046 0.012372 + 81. D(C 4,C 3,C 2,H 13) -73.4472 0.012372 + 82. D(C 8,C 3,C 2,H 14) 179.0739 0.012372 + 83. D(C 8,C 3,C 2,H 13) 52.4098 0.012372 + 84. D(H 16,C 4,C 3,C 8) 60.0014 0.013779 + 85. D(H 16,C 4,C 3,C 2) -176.0691 0.013779 + 86. D(C 5,C 4,C 3,H 15) 119.3412 0.013779 + 87. D(C 5,C 4,C 3,C 8) -119.9984 0.013779 + 88. D(C 5,C 4,C 3,C 2) 3.9311 0.013779 + 89. D(H 17,C 5,C 4,H 16) -179.9988 0.041951 + 90. D(H 17,C 5,C 4,C 3) 0.0010 0.041951 + 91. D(C 6,C 5,C 4,H 16) 0.0004 0.041951 + 92. D(C 6,C 5,C 4,C 3) -179.9998 0.041951 + 93. D(H 18,C 6,C 5,H 17) 179.9999 0.016155 + 94. D(H 18,C 6,C 5,C 4) 0.0007 0.016155 + 95. D(C 7,C 6,C 5,H 17) -0.0010 0.016155 + 96. D(C 7,C 6,C 5,C 4) 179.9999 0.016155 + 97. D(H 19,C 7,C 6,C 5) 0.0001 0.039205 + 98. D(H 20,C 7,C 6,H 18) -0.0001 0.039205 + 99. D(H 20,C 7,C 6,C 5) -179.9993 0.039205 + 100. D(H 19,C 7,C 6,H 18) 179.9993 0.039205 + 101. D(H 21,C 8,C 3,H 15) 139.4947 0.014936 + 102. D(H 21,C 8,C 3,C 4) 20.8384 0.014936 + 103. D(H 21,C 8,C 3,C 2) -104.4975 0.014936 + 104. D(C 9,C 8,C 3,H 15) -98.1689 0.014936 + 105. D(C 9,C 8,C 3,C 4) 143.1748 0.014936 + 106. D(C 9,C 8,C 3,C 2) 17.8389 0.014936 + 107. D(H 23,C 9,C 8,H 21) -42.3019 0.016119 + 108. D(H 23,C 9,C 8,C 3) -165.0218 0.016119 + 109. D(C 0,C 9,C 8,H 22) -108.7819 0.016119 + 110. D(C 0,C 9,C 8,H 21) 137.6954 0.016119 + 111. D(C 0,C 9,C 8,C 3) 14.9754 0.016119 + 112. D(H 23,C 9,C 0,H 10) -0.0038 0.044357 + 113. D(H 23,C 9,C 0,C 1) 179.9965 0.044357 + 114. D(C 8,C 9,C 0,H 10) 179.9989 0.044357 + 115. D(C 8,C 9,C 0,C 1) -0.0008 0.044357 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 115 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.021353 0.220393 0.117818 + C -2.201865 0.954392 -0.914682 + C -0.770206 0.869294 -0.365514 + C -0.333930 -0.556883 -0.632020 + C 1.108830 -0.765488 -0.321564 + C 1.868339 0.196092 0.207611 + C 3.279647 -0.005117 0.512267 + C 3.976445 1.012587 1.044009 + C -1.225615 -1.492478 0.106816 + C -2.503153 -0.921768 0.553851 + H -3.975166 0.616305 0.472013 + H -2.465084 2.018135 -0.964581 + H -2.234531 0.398081 -1.849864 + H -0.847873 1.066377 0.729282 + H -0.123246 1.608472 -0.883559 + H -0.446895 -0.713666 -1.736916 + H 1.520817 -1.722751 -0.539354 + H 1.388977 1.145265 0.404838 + H 3.732547 -0.964566 0.304534 + H 3.425165 1.921809 1.208558 + H 5.024681 0.874703 1.274223 + H -0.680332 -1.889531 1.004773 + H -1.422397 -2.403303 -0.531483 + H -3.073801 -1.466355 1.295600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.709530 0.416482 0.222644 + 1 C 6.0000 0 12.011 -4.160922 1.803540 -1.728498 + 2 C 6.0000 0 12.011 -1.455478 1.642728 -0.690721 + 3 C 6.0000 0 12.011 -0.631036 -1.052356 -1.194345 + 4 C 6.0000 0 12.011 2.095385 -1.446563 -0.607668 + 5 C 6.0000 0 12.011 3.530649 0.370560 0.392328 + 6 C 6.0000 0 12.011 6.197635 -0.009670 0.968044 + 7 C 6.0000 0 12.011 7.514392 1.913512 1.972891 + 8 C 6.0000 0 12.011 -2.316077 -2.820375 0.201853 + 9 C 6.0000 0 12.011 -4.730274 -1.741889 1.046627 + 10 H 1.0000 0 1.008 -7.511975 1.164648 0.891975 + 11 H 1.0000 0 1.008 -4.658334 3.813722 -1.822794 + 12 H 1.0000 0 1.008 -4.222652 0.752264 -3.495736 + 13 H 1.0000 0 1.008 -1.602248 2.015160 1.378143 + 14 H 1.0000 0 1.008 -0.232901 3.039572 -1.669685 + 15 H 1.0000 0 1.008 -0.844509 -1.348633 -3.282296 + 16 H 1.0000 0 1.008 2.873928 -3.255528 -1.019231 + 17 H 1.0000 0 1.008 2.624786 2.164237 0.765033 + 18 H 1.0000 0 1.008 7.053492 -1.822766 0.575486 + 19 H 1.0000 0 1.008 6.472624 3.631693 2.283844 + 20 H 1.0000 0 1.008 9.495271 1.652949 2.407933 + 21 H 1.0000 0 1.008 -1.285641 -3.570696 1.898746 + 22 H 1.0000 0 1.008 -2.687941 -4.541584 -1.004357 + 23 H 1.0000 0 1.008 -5.808642 -2.771009 2.448329 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.508764847200 0.00000000 0.00000000 + C 2 1 0 1.535732611527 103.57230448 0.00000000 + C 3 2 1 1.515038953803 104.93407727 75.09142406 + C 4 3 2 1.490454759985 111.95383517 172.40456332 + C 5 4 3 1.334734504726 122.17961026 3.93114759 + C 6 5 4 1.457769052656 122.29759737 180.00019063 + C 7 6 5 1.343130090119 118.71197429 179.99987501 + C 4 3 2 1.488730592870 109.37885116 298.26159875 + C 1 2 3 1.327850807512 115.54431105 315.92359639 + H 1 2 3 1.091769045512 121.33998081 135.92383082 + H 2 1 3 1.096960948353 111.87338070 245.00845621 + H 2 1 3 1.088629583192 108.84265484 114.57722824 + H 3 2 1 1.115101857856 106.04296886 317.48167058 + H 3 2 1 1.110545802436 109.83970246 195.80540932 + H 4 3 2 1.121667139186 106.01291185 56.73084029 + H 5 4 3 1.064668128309 117.24599969 183.93092855 + H 6 5 4 1.081487771776 116.89575163 0.00000000 + H 7 6 5 1.081116919158 119.20283513 0.00000000 + H 8 7 6 1.075951047718 115.78744307 0.00000000 + H 8 7 6 1.082039368483 119.35738341 180.00074713 + H 9 4 3 1.123081212000 109.15825525 255.50247103 + H 9 4 3 1.129491456165 109.30974224 141.69513740 + H 10 1 2 1.082776855808 116.86550718 179.99646984 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.851152361695 0.00000000 0.00000000 + C 2 1 0 2.902114050719 103.57230448 0.00000000 + C 3 2 1 2.863008704911 104.93407727 75.09142406 + C 4 3 2 2.816551311370 111.95383517 172.40456332 + C 5 4 3 2.522282675427 122.17961026 3.93114759 + C 6 5 4 2.754784276025 122.29759737 180.00019063 + C 7 6 5 2.538148032555 118.71197429 179.99987501 + C 4 3 2 2.813293107714 109.37885116 298.26159875 + C 1 2 3 2.509274372904 115.54431105 315.92359639 + H 1 2 3 2.063144497510 121.33998081 135.92383082 + H 2 1 3 2.072955771993 111.87338070 245.00845621 + H 2 1 3 2.057211773518 108.84265484 114.57722824 + H 3 2 1 2.107237122775 106.04296886 317.48167058 + H 3 2 1 2.098627425781 109.83970246 195.80540932 + H 4 3 2 2.119643706481 106.01291185 56.73084029 + H 5 4 3 2.011931186019 117.24599969 183.93092855 + H 6 5 4 2.043715705842 116.89575163 0.00000000 + H 7 6 5 2.043014895958 119.20283513 0.00000000 + H 8 7 6 2.033252813692 115.78744307 0.00000000 + H 8 7 6 2.044758072555 119.35738341 180.00074713 + H 9 4 3 2.122315916832 109.15825525 255.50247103 + H 9 4 3 2.134429522756 109.30974224 141.69513740 + H 10 1 2 2.046151721626 116.86550718 179.99646984 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4688 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11827 + la=0 lb=0: 1557 shell pairs + la=1 lb=0: 1766 shell pairs + la=1 lb=1: 526 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 292 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.28 + MB left = 4086.72 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.573496181061 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.847e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 104556 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4356 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.2 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 .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 498.5734961811 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 73.990801801 + EX = -55.284619697 + EC = -2.432370103 + EX+EC = -57.716989800 +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: 12.2 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 -388.3608255887504583 0.00e+00 9.53e-03 6.15e-02 1.27e-01 0.700 0.2 + 2 -388.4749216712707494 -1.14e-01 6.95e-03 3.78e-02 6.66e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.5170777023838582 -4.22e-02 2.83e-03 1.24e-02 2.41e-02 0.700 0.1 + 4 -388.5415535114726708 -2.45e-02 4.54e-03 2.29e-02 9.28e-03 0.000 0.1 + 5 -388.5958898689158332 -5.43e-02 1.10e-03 6.45e-03 6.41e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5963478728540395 -4.58e-04 4.17e-04 3.17e-03 1.18e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -388.5963774732794036 -2.96e-05 2.80e-04 2.03e-03 2.40e-04 0.1 + 8 -388.5963749295461866 2.54e-06 1.09e-04 1.65e-03 7.40e-04 0.1 + 9 -388.5963801024339546 -5.17e-06 1.35e-04 8.46e-04 2.75e-04 0.1 + 10 -388.5963796756020656 4.27e-07 5.48e-05 6.08e-04 1.72e-04 0.1 + 11 -388.5963810423696714 -1.37e-06 5.43e-05 4.16e-04 9.44e-05 0.1 + 12 -388.5963806727297651 3.70e-07 3.31e-05 2.21e-04 1.60e-04 0.1 + 13 -388.5963811784743029 -5.06e-07 8.47e-06 6.03e-05 9.07e-06 0.1 + 14 -388.5963811726844597 5.79e-09 3.92e-06 3.00e-05 2.22e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.59638118068324 Eh -10574.24512 eV + +Components: +Nuclear Repulsion : 498.57349618106082 Eh 13566.87456 eV +Electronic Energy : -887.16987736174406 Eh -24141.11967 eV +One Electron Energy: -1511.18984644014131 Eh -41121.56630 eV +Two Electron Energy: 624.01996907839725 Eh 16980.44663 eV + +Virial components: +Potential Energy : -773.22151057337146 Eh -21040.42698 eV +Kinetic Energy : 384.62512939268822 Eh 10466.18186 eV +Virial Ratio : 2.01032499305042 + +DFT components: +N(Alpha) : 36.999902887026 electrons +N(Beta) : 36.999902887026 electrons +N(Total) : 73.999805774052 electrons +E(X) : -56.482341943284 Eh +E(C) : -2.442818699081 Eh +E(XC) : -58.925160642366 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7898e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0024e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9199e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1781e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2226e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6590e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899183 -269.3705 + 1 2.0000 -9.899137 -269.3692 + 2 2.0000 -9.895192 -269.2619 + 3 2.0000 -9.890163 -269.1250 + 4 2.0000 -9.889762 -269.1141 + 5 2.0000 -9.887648 -269.0566 + 6 2.0000 -9.887126 -269.0424 + 7 2.0000 -9.885594 -269.0007 + 8 2.0000 -9.885467 -268.9972 + 9 2.0000 -9.883793 -268.9517 + 10 2.0000 -0.776919 -21.1410 + 11 2.0000 -0.725460 -19.7408 + 12 2.0000 -0.686774 -18.6881 + 13 2.0000 -0.666461 -18.1353 + 14 2.0000 -0.632524 -17.2119 + 15 2.0000 -0.554514 -15.0891 + 16 2.0000 -0.548524 -14.9261 + 17 2.0000 -0.502110 -13.6631 + 18 2.0000 -0.485980 -13.2242 + 19 2.0000 -0.464568 -12.6415 + 20 2.0000 -0.447408 -12.1746 + 21 2.0000 -0.423251 -11.5172 + 22 2.0000 -0.407818 -11.0973 + 23 2.0000 -0.382254 -10.4017 + 24 2.0000 -0.370153 -10.0724 + 25 2.0000 -0.362933 -9.8759 + 26 2.0000 -0.341366 -9.2891 + 27 2.0000 -0.337894 -9.1946 + 28 2.0000 -0.335793 -9.1374 + 29 2.0000 -0.331912 -9.0318 + 30 2.0000 -0.306052 -8.3281 + 31 2.0000 -0.289529 -7.8785 + 32 2.0000 -0.280657 -7.6371 + 33 2.0000 -0.273066 -7.4305 + 34 2.0000 -0.265079 -7.2132 + 35 2.0000 -0.208544 -5.6748 + 36 2.0000 -0.196575 -5.3491 + 37 0.0000 -0.050682 -1.3791 + 38 0.0000 -0.013016 -0.3542 + 39 0.0000 0.029459 0.8016 + 40 0.0000 0.041296 1.1237 + 41 0.0000 0.047915 1.3038 + 42 0.0000 0.059729 1.6253 + 43 0.0000 0.071531 1.9465 + 44 0.0000 0.079302 2.1579 + 45 0.0000 0.088764 2.4154 + 46 0.0000 0.100433 2.7329 + 47 0.0000 0.113400 3.0858 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.111591 + 1 C : 0.137273 + 2 C : -0.071636 + 3 C : -0.085852 + 4 C : -0.050708 + 5 C : 0.013184 + 6 C : -0.007084 + 7 C : -0.012086 + 8 C : 0.134468 + 9 C : -0.079877 + 10 H : -0.008198 + 11 H : 0.000733 + 12 H : 0.021450 + 13 H : 0.040179 + 14 H : 0.024318 + 15 H : 0.018134 + 16 H : -0.028020 + 17 H : -0.001275 + 18 H : -0.010122 + 19 H : 0.016025 + 20 H : 0.020798 + 21 H : 0.023205 + 22 H : 0.028742 + 23 H : -0.012059 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.201583 s : 3.201583 + pz : 0.974901 p : 2.876659 + px : 0.898609 + py : 1.003148 + dz2 : 0.005877 d : 0.033350 + dxz : 0.004922 + dyz : 0.006894 + dx2y2 : 0.008246 + dxy : 0.007411 + + 1 C s : 2.929224 s : 2.929224 + pz : 0.992735 p : 2.900250 + px : 0.954773 + py : 0.952742 + dz2 : 0.007504 d : 0.033254 + dxz : 0.006472 + dyz : 0.005925 + dx2y2 : 0.007597 + dxy : 0.005756 + + 2 C s : 3.062536 s : 3.062536 + pz : 0.978844 p : 2.974635 + px : 0.991091 + py : 1.004700 + dz2 : 0.007807 d : 0.034465 + dxz : 0.005522 + dyz : 0.005300 + dx2y2 : 0.007691 + dxy : 0.008144 + + 3 C s : 2.997894 s : 2.997894 + pz : 1.034073 p : 3.043799 + px : 1.001534 + py : 1.008192 + dz2 : 0.010489 d : 0.044159 + dxz : 0.006713 + dyz : 0.006535 + dx2y2 : 0.010454 + dxy : 0.009969 + + 4 C s : 3.222812 s : 3.222812 + pz : 0.979835 p : 2.794775 + px : 0.933121 + py : 0.881818 + dz2 : 0.004145 d : 0.033122 + dxz : 0.005950 + dyz : 0.003306 + dx2y2 : 0.009978 + dxy : 0.009743 + + 5 C s : 3.142120 s : 3.142120 + pz : 0.985032 p : 2.811337 + px : 0.880592 + py : 0.945712 + dz2 : 0.004118 d : 0.033359 + dxz : 0.005988 + dyz : 0.003523 + dx2y2 : 0.009562 + dxy : 0.010167 + + 6 C s : 3.164925 s : 3.164925 + pz : 0.963997 p : 2.808470 + px : 0.945433 + py : 0.899041 + dz2 : 0.004076 d : 0.033689 + dxz : 0.005807 + dyz : 0.003775 + dx2y2 : 0.010496 + dxy : 0.009536 + + 7 C s : 3.106472 s : 3.106472 + pz : 1.009604 p : 2.882040 + px : 0.912081 + py : 0.960354 + dz2 : 0.002604 d : 0.023575 + dxz : 0.002553 + dyz : 0.003146 + dx2y2 : 0.008041 + dxy : 0.007232 + + 8 C s : 2.869336 s : 2.869336 + pz : 0.983807 p : 2.961138 + px : 0.962356 + py : 1.014975 + dz2 : 0.005084 d : 0.035058 + dxz : 0.007676 + dyz : 0.007536 + dx2y2 : 0.007954 + dxy : 0.006807 + + 9 C s : 3.159843 s : 3.159843 + pz : 0.964865 p : 2.885529 + px : 0.963536 + py : 0.957128 + dz2 : 0.003751 d : 0.034506 + dxz : 0.006430 + dyz : 0.006965 + dx2y2 : 0.008399 + dxy : 0.008960 + + 10 H s : 0.985367 s : 0.985367 + pz : 0.005417 p : 0.022831 + px : 0.011919 + py : 0.005495 + + 11 H s : 0.976955 s : 0.976955 + pz : 0.004320 p : 0.022312 + px : 0.005238 + py : 0.012753 + + 12 H s : 0.955031 s : 0.955031 + pz : 0.011444 p : 0.023519 + px : 0.005108 + py : 0.006967 + + 13 H s : 0.938169 s : 0.938169 + pz : 0.012939 p : 0.021652 + px : 0.004576 + py : 0.004137 + + 14 H s : 0.954062 s : 0.954062 + pz : 0.006327 p : 0.021621 + px : 0.007279 + py : 0.008015 + + 15 H s : 0.960778 s : 0.960778 + pz : 0.012541 p : 0.021088 + px : 0.004288 + py : 0.004259 + + 16 H s : 1.003815 s : 1.003815 + pz : 0.005681 p : 0.024204 + px : 0.005680 + py : 0.012843 + + 17 H s : 0.976170 s : 0.976170 + pz : 0.005612 p : 0.025105 + px : 0.006976 + py : 0.012518 + + 18 H s : 0.986890 s : 0.986890 + pz : 0.005104 p : 0.023232 + px : 0.005827 + py : 0.012301 + + 19 H s : 0.959193 s : 0.959193 + pz : 0.005742 p : 0.024783 + px : 0.007105 + py : 0.011935 + + 20 H s : 0.954928 s : 0.954928 + pz : 0.005841 p : 0.024274 + px : 0.013751 + py : 0.004682 + + 21 H s : 0.954698 s : 0.954698 + pz : 0.009946 p : 0.022097 + px : 0.006424 + py : 0.005727 + + 22 H s : 0.949228 s : 0.949228 + pz : 0.007370 p : 0.022031 + px : 0.004763 + py : 0.009898 + + 23 H s : 0.988572 s : 0.988572 + pz : 0.009468 p : 0.023487 + px : 0.006892 + py : 0.007127 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.046738 + 1 C : -0.039201 + 2 C : -0.036067 + 3 C : -0.051369 + 4 C : -0.018239 + 5 C : -0.041180 + 6 C : -0.024534 + 7 C : -0.057281 + 8 C : -0.039890 + 9 C : -0.046200 + 10 H : 0.023679 + 11 H : 0.026499 + 12 H : 0.031226 + 13 H : 0.032375 + 14 H : 0.024517 + 15 H : 0.036776 + 16 H : 0.015410 + 17 H : 0.028368 + 18 H : 0.026414 + 19 H : 0.022682 + 20 H : 0.024135 + 21 H : 0.041079 + 22 H : 0.044681 + 23 H : 0.022858 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.876180 s : 2.876180 + pz : 1.004885 p : 3.082731 + px : 1.017609 + py : 1.060237 + dz2 : 0.013667 d : 0.087828 + dxz : 0.013174 + dyz : 0.018299 + dx2y2 : 0.020623 + dxy : 0.022066 + + 1 C s : 2.835965 s : 2.835965 + pz : 1.046859 p : 3.116642 + px : 1.028192 + py : 1.041592 + dz2 : 0.018935 d : 0.086594 + dxz : 0.017011 + dyz : 0.015904 + dx2y2 : 0.021359 + dxy : 0.013384 + + 2 C s : 2.849864 s : 2.849864 + pz : 1.050878 p : 3.099104 + px : 1.018538 + py : 1.029688 + dz2 : 0.021460 d : 0.087100 + dxz : 0.013128 + dyz : 0.012095 + dx2y2 : 0.020828 + dxy : 0.019588 + + 3 C s : 2.827459 s : 2.827459 + pz : 1.039989 p : 3.111365 + px : 1.033323 + py : 1.038053 + dz2 : 0.028573 d : 0.112545 + dxz : 0.015564 + dyz : 0.014495 + dx2y2 : 0.029194 + dxy : 0.024720 + + 4 C s : 2.866843 s : 2.866843 + pz : 0.978394 p : 3.061750 + px : 1.028571 + py : 1.054785 + dz2 : 0.009263 d : 0.089646 + dxz : 0.013611 + dyz : 0.008765 + dx2y2 : 0.030297 + dxy : 0.027710 + + 5 C s : 2.863701 s : 2.863701 + pz : 0.993013 p : 3.086034 + px : 1.030967 + py : 1.062054 + dz2 : 0.009383 d : 0.091445 + dxz : 0.014538 + dyz : 0.009274 + dx2y2 : 0.029211 + dxy : 0.029039 + + 6 C s : 2.871542 s : 2.871542 + pz : 0.966945 p : 3.062685 + px : 1.038160 + py : 1.057580 + dz2 : 0.009218 d : 0.090308 + dxz : 0.013882 + dyz : 0.009720 + dx2y2 : 0.030375 + dxy : 0.027114 + + 7 C s : 2.885671 s : 2.885671 + pz : 1.003813 p : 3.105778 + px : 1.041197 + py : 1.060769 + dz2 : 0.006101 d : 0.065832 + dxz : 0.006780 + dyz : 0.008305 + dx2y2 : 0.023219 + dxy : 0.021428 + + 8 C s : 2.831076 s : 2.831076 + pz : 1.050544 p : 3.115110 + px : 1.031763 + py : 1.032803 + dz2 : 0.011275 d : 0.093705 + dxz : 0.021207 + dyz : 0.021871 + dx2y2 : 0.019577 + dxy : 0.019774 + + 9 C s : 2.860247 s : 2.860247 + pz : 1.014291 p : 3.093086 + px : 1.018926 + py : 1.059868 + dz2 : 0.009668 d : 0.092868 + dxz : 0.015977 + dyz : 0.018942 + dx2y2 : 0.022893 + dxy : 0.025387 + + 10 H s : 0.906939 s : 0.906939 + pz : 0.017100 p : 0.069382 + px : 0.035936 + py : 0.016346 + + 11 H s : 0.906196 s : 0.906196 + pz : 0.012646 p : 0.067305 + px : 0.016354 + py : 0.038305 + + 12 H s : 0.898289 s : 0.898289 + pz : 0.034831 p : 0.070485 + px : 0.014773 + py : 0.020880 + + 13 H s : 0.901150 s : 0.901150 + pz : 0.040722 p : 0.066474 + px : 0.012734 + py : 0.013019 + + 14 H s : 0.909373 s : 0.909373 + pz : 0.018171 p : 0.066110 + px : 0.023257 + py : 0.024682 + + 15 H s : 0.898841 s : 0.898841 + pz : 0.038057 p : 0.064383 + px : 0.013438 + py : 0.012888 + + 16 H s : 0.909922 s : 0.909922 + pz : 0.017498 p : 0.074669 + px : 0.019546 + py : 0.037626 + + 17 H s : 0.898407 s : 0.898407 + pz : 0.015873 p : 0.073226 + px : 0.020726 + py : 0.036626 + + 18 H s : 0.905037 s : 0.905037 + pz : 0.014629 p : 0.068549 + px : 0.017945 + py : 0.035976 + + 19 H s : 0.904842 s : 0.904842 + pz : 0.016820 p : 0.072476 + px : 0.021174 + py : 0.034481 + + 20 H s : 0.904684 s : 0.904684 + pz : 0.017183 p : 0.071181 + px : 0.040796 + py : 0.013201 + + 21 H s : 0.895687 s : 0.895687 + pz : 0.029671 p : 0.063234 + px : 0.017976 + py : 0.015587 + + 22 H s : 0.892781 s : 0.892781 + pz : 0.020236 p : 0.062537 + px : 0.013274 + py : 0.029027 + + 23 H s : 0.906672 s : 0.906672 + pz : 0.028214 p : 0.070469 + px : 0.021965 + py : 0.020290 + + + + ***************************** + * 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 6.1116 6.0000 -0.1116 4.0297 4.0297 -0.0000 + 1 C 5.8627 6.0000 0.1373 3.9437 3.9437 -0.0000 + 2 C 6.0716 6.0000 -0.0716 4.1539 4.1539 -0.0000 + 3 C 6.0859 6.0000 -0.0859 4.1250 4.1250 -0.0000 + 4 C 6.0507 6.0000 -0.0507 3.9200 3.9200 0.0000 + 5 C 5.9868 6.0000 0.0132 3.9233 3.9233 -0.0000 + 6 C 6.0071 6.0000 -0.0071 3.9913 3.9913 0.0000 + 7 C 6.0121 6.0000 -0.0121 3.9015 3.9015 -0.0000 + 8 C 5.8655 6.0000 0.1345 3.8757 3.8757 -0.0000 + 9 C 6.0799 6.0000 -0.0799 4.0482 4.0482 -0.0000 + 10 H 1.0082 1.0000 -0.0082 0.9819 0.9819 -0.0000 + 11 H 0.9993 1.0000 0.0007 0.9762 0.9762 -0.0000 + 12 H 0.9786 1.0000 0.0214 0.9879 0.9879 -0.0000 + 13 H 0.9598 1.0000 0.0402 0.9803 0.9803 -0.0000 + 14 H 0.9757 1.0000 0.0243 0.9727 0.9727 -0.0000 + 15 H 0.9819 1.0000 0.0181 0.9723 0.9723 -0.0000 + 16 H 1.0280 1.0000 -0.0280 0.9892 0.9892 0.0000 + 17 H 1.0013 1.0000 -0.0013 1.0088 1.0088 -0.0000 + 18 H 1.0101 1.0000 -0.0101 0.9846 0.9846 0.0000 + 19 H 0.9840 1.0000 0.0160 0.9844 0.9844 -0.0000 + 20 H 0.9792 1.0000 0.0208 0.9743 0.9743 0.0000 + 21 H 0.9768 1.0000 0.0232 0.9926 0.9926 0.0000 + 22 H 0.9713 1.0000 0.0287 0.9796 0.9796 0.0000 + 23 H 1.0121 1.0000 -0.0121 0.9826 0.9826 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0395 B( 0-C , 9-C ) : 1.8942 B( 0-C , 10-H ) : 0.9654 +B( 1-C , 2-C ) : 1.0582 B( 1-C , 11-H ) : 0.9168 B( 1-C , 12-H ) : 0.9130 +B( 2-C , 3-C ) : 1.1405 B( 2-C , 13-H ) : 0.9167 B( 2-C , 14-H ) : 0.9108 +B( 3-C , 4-C ) : 0.9866 B( 3-C , 8-C ) : 1.0182 B( 3-C , 15-H ) : 0.8670 +B( 4-C , 5-C ) : 1.8046 B( 4-C , 7-C ) : 0.1368 B( 4-C , 16-H ) : 0.9803 +B( 5-C , 6-C ) : 1.1062 B( 5-C , 17-H ) : 0.9309 B( 6-C , 7-C ) : 1.8745 +B( 6-C , 18-H ) : 0.9745 B( 7-C , 19-H ) : 0.9413 B( 7-C , 20-H ) : 0.9420 +B( 8-C , 9-C ) : 1.0776 B( 8-C , 21-H ) : 0.9067 B( 8-C , 22-H ) : 0.8921 +B( 9-C , 23-H ) : 0.9624 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.128 sec +Sum of individual times .... 2.024 sec ( 95.1%) + +SCF preparation .... 0.390 sec ( 18.3%) +Fock matrix formation .... 1.460 sec ( 68.6%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.505 sec ( 34.6% of F) + XC integration .... 0.982 sec ( 67.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.294 sec ( 29.9% of XC) + Density eval. .... 0.181 sec ( 18.5% of XC) + XC-Functional eval. .... 0.049 sec ( 5.0% of XC) + XC-Potential eval. .... 0.218 sec ( 22.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.018 sec ( 0.9%) +Total Energy calculation .... 0.010 sec ( 0.5%) +Population analysis .... 0.008 sec ( 0.4%) +Orbital Transformation .... 0.014 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.070 sec ( 3.3%) +SOSCF solution .... 0.054 sec ( 2.5%) +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023981344 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.620362524807 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000432335 0.000112917 0.000080861 + 2 C : -0.000275916 0.000298205 -0.000205669 + 3 C : -0.000060434 0.000318895 -0.000080428 + 4 C : 0.000015917 -0.000126872 -0.000175275 + 5 C : 0.000297675 -0.000242909 -0.000132508 + 6 C : 0.000374393 0.000074491 0.000039020 + 7 C : 0.000360773 -0.000012152 0.000077112 + 8 C : 0.000302200 0.000162637 0.000135245 + 9 C : -0.000129130 -0.000410668 0.000070904 + 10 C : -0.000378015 -0.000207075 0.000207764 + 11 H : -0.000120592 0.000030653 0.000033973 + 12 H : -0.000067670 0.000108160 -0.000043293 + 13 H : -0.000081047 0.000070258 -0.000070857 + 14 H : -0.000057940 0.000081466 0.000016504 + 15 H : -0.000007159 0.000130681 -0.000069054 + 16 H : 0.000033173 -0.000044572 -0.000095076 + 17 H : 0.000079244 -0.000086150 -0.000036221 + 18 H : 0.000102921 0.000043227 0.000026608 + 19 H : 0.000077496 -0.000007625 0.000016384 + 20 H : 0.000080361 0.000038268 0.000035610 + 21 H : 0.000052739 0.000020201 0.000021974 + 22 H : -0.000034270 -0.000131247 0.000068515 + 23 H : -0.000038767 -0.000154173 -0.000003617 + 24 H : -0.000093618 -0.000066618 0.000081525 + +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 ... 0.0013370413 +RMS gradient ... 0.0001575718 +MAX gradient ... 0.0004323353 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002491538 -0.010561602 0.021046919 + 2 C : -0.002136011 -0.012431269 -0.032961696 + 3 C : 0.008829800 -0.006821014 0.014685782 + 4 C : -0.024027827 -0.021354201 0.017703676 + 5 C : 0.019396902 -0.009173966 0.001892694 + 6 C : -0.021790112 0.017395776 -0.000519457 + 7 C : 0.018253585 -0.020566966 -0.002434345 + 8 C : -0.004534658 0.016819842 0.004549130 + 9 C : 0.000213066 0.042728301 -0.010170830 + 10 C : 0.018643465 0.009069967 -0.013535013 + 11 H : 0.005831898 -0.000709529 -0.002622066 + 12 H : 0.008951139 -0.003726588 0.010476000 + 13 H : 0.005228990 -0.005556214 0.017738579 + 14 H : -0.008914706 -0.004102605 0.004671484 + 15 H : -0.001675432 0.001797189 -0.003363111 + 16 H : 0.000499970 0.000823488 -0.003152417 + 17 H : -0.011885365 0.026195988 0.005181165 + 18 H : -0.002783420 -0.014037728 -0.005773252 + 19 H : -0.005073695 0.013620924 0.003353965 + 20 H : -0.000522442 -0.019360434 -0.006769873 + 21 H : -0.012107084 -0.006739150 -0.005495076 + 22 H : 0.003739909 -0.000235171 0.003534496 + 23 H : -0.001104104 -0.004026810 -0.007324756 + 24 H : 0.004474592 0.010951771 -0.010711998 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000059303 0.0001870699 -0.0002949482 + +Norm of the Cartesian gradient ... 0.1069496444 +RMS gradient ... 0.0126041365 +MAX gradient ... 0.0427283015 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.721 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.042 sec ( 5.8%) +RI-J Coulomb gradient .... 0.144 sec ( 20.0%) +XC gradient .... 0.500 sec ( 69.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.620362525 Eh +Current gradient norm .... 0.106949644 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 .... 0.926298032 +Lowest eigenvalues of augmented Hessian: + -0.033079517 0.013786997 0.015855686 0.016154945 0.023326183 +Length of the computed step .... 0.406771522 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012779 + iter: 5 x= -0.032098 g= 10.622818 f(x)= 0.192908 + iter: 10 x= -0.075237 g= 0.924007 f(x)= 0.000001 +The output lambda is .... -0.075237 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0279751442 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1348329606 RMS(Int)= 1.0148634198 + Iter 5: RMS(Cart)= 0.0000001020 RMS(Int)= 0.0000000579 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0102754100 0.0001000000 NO + MAX gradient 0.0465360534 0.0003000000 NO + RMS step 0.0279751442 0.0020000000 NO + MAX step 0.0909900942 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0481 Max(Angles) 2.94 + Max(Dihed) 3.88 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) 1.5088 -0.011208 0.0123 1.5211 + 2. B(C 2,C 1) 1.5357 -0.015859 0.0197 1.5554 + 3. B(C 3,C 2) 1.5150 -0.018417 0.0203 1.5354 + 4. B(C 4,C 3) 1.4905 -0.022211 0.0232 1.5136 + 5. B(C 5,C 4) 1.3347 -0.030695 0.0193 1.3541 + 6. B(C 6,C 5) 1.4578 -0.003043 0.0029 1.4606 + 7. B(C 7,C 6) 1.3431 -0.018983 0.0123 1.3554 + 8. B(C 8,C 3) 1.4887 -0.046536 0.0481 1.5369 + 9. B(C 9,C 8) 1.4689 -0.025333 0.0247 1.4936 + 10. B(C 9,C 0) 1.3279 -0.029134 0.0179 1.3457 + 11. B(H 10,C 0) 1.0918 -0.006204 0.0076 1.0994 + 12. B(H 11,C 1) 1.0970 -0.006240 0.0077 1.1047 + 13. B(H 12,C 1) 1.0886 -0.012554 0.0152 1.1038 + 14. B(H 13,C 2) 1.1151 0.004482 -0.0059 1.1092 + 15. B(H 14,C 2) 1.1105 0.001788 -0.0023 1.1082 + 16. B(H 15,C 3) 1.1217 0.002940 -0.0039 1.1177 + 17. B(H 16,C 4) 1.0647 -0.029213 0.0329 1.0975 + 18. B(H 17,C 5) 1.0815 -0.012138 0.0144 1.0959 + 19. B(H 18,C 6) 1.0811 -0.014861 0.0176 1.0987 + 20. B(H 19,C 7) 1.0760 -0.017124 0.0199 1.0959 + 21. B(H 20,C 7) 1.0820 -0.012041 0.0143 1.0963 + 22. B(H 21,C 8) 1.1231 0.004725 -0.0063 1.1167 + 23. B(H 22,C 8) 1.1295 0.007580 -0.0104 1.1191 + 24. B(H 23,C 9) 1.0828 -0.015205 0.0181 1.1009 + 25. A(C 9,C 0,H 10) 123.12 0.006849 -0.99 122.13 + 26. A(C 1,C 0,H 10) 121.34 0.003493 -0.60 120.74 + 27. A(C 1,C 0,C 9) 115.54 -0.010342 1.59 117.14 + 28. A(C 0,C 1,C 2) 103.57 -0.004430 1.89 105.47 + 29. A(H 11,C 1,H 12) 116.70 0.010165 -2.80 113.90 + 30. A(C 0,C 1,H 11) 111.87 -0.000342 0.27 112.14 + 31. A(C 0,C 1,H 12) 108.84 0.001362 -0.55 108.29 + 32. A(C 2,C 1,H 12) 107.87 -0.001385 0.16 108.03 + 33. A(C 2,C 1,H 11) 107.08 -0.007406 1.66 108.74 + 34. A(H 13,C 2,H 14) 112.39 0.002307 -0.86 111.53 + 35. A(C 3,C 2,H 14) 112.13 0.002182 -0.41 111.72 + 36. A(C 1,C 2,H 14) 109.84 -0.002783 0.78 110.62 + 37. A(C 1,C 2,C 3) 104.93 -0.008925 1.74 106.68 + 38. A(C 3,C 2,H 13) 111.05 0.005205 -1.25 109.80 + 39. A(C 1,C 2,H 13) 106.04 0.001004 0.26 106.30 + 40. A(C 2,C 3,C 4) 111.95 -0.014684 2.80 114.75 + 41. A(C 2,C 3,H 15) 106.01 0.002398 -0.50 105.51 + 42. A(C 8,C 3,H 15) 109.92 0.001385 -0.78 109.13 + 43. A(C 4,C 3,C 8) 112.86 0.006742 -1.10 111.76 + 44. A(C 2,C 3,C 8) 109.38 0.002049 0.21 109.59 + 45. A(C 4,C 3,H 15) 106.45 0.002045 -0.68 105.77 + 46. A(C 5,C 4,H 16) 120.57 0.012998 -1.52 119.06 + 47. A(C 3,C 4,H 16) 117.25 0.011377 -1.42 115.83 + 48. A(C 3,C 4,C 5) 122.18 -0.024375 2.94 125.12 + 49. A(C 6,C 5,H 17) 120.81 0.012667 -1.67 119.13 + 50. A(C 4,C 5,H 17) 116.90 -0.006800 0.95 117.84 + 51. A(C 4,C 5,C 6) 122.30 -0.005867 0.72 123.02 + 52. A(C 5,C 6,H 18) 119.20 0.011035 -1.37 117.83 + 53. A(C 5,C 6,C 7) 118.71 -0.019355 2.32 121.03 + 54. A(C 7,C 6,H 18) 122.09 0.008320 -0.94 121.14 + 55. A(H 19,C 7,H 20) 124.86 0.013642 -1.98 122.87 + 56. A(C 6,C 7,H 20) 119.36 -0.004320 0.67 120.03 + 57. A(C 6,C 7,H 19) 115.79 -0.009322 1.32 117.10 + 58. A(H 21,C 8,H 22) 104.56 0.002963 -0.78 103.77 + 59. A(C 3,C 8,C 9) 115.33 0.000260 0.44 115.76 + 60. A(C 9,C 8,H 22) 109.50 0.001106 -0.30 109.20 + 61. A(C 3,C 8,H 22) 109.31 -0.001466 0.17 109.48 + 62. A(C 9,C 8,H 21) 108.44 -0.000254 -0.01 108.43 + 63. A(C 3,C 8,H 21) 109.16 -0.002330 0.37 109.53 + 64. A(C 0,C 9,C 8) 125.01 0.007889 -0.59 124.42 + 65. A(C 8,C 9,H 23) 118.13 0.001008 -0.36 117.77 + 66. A(C 0,C 9,H 23) 116.87 -0.008897 0.94 117.81 + 67. D(H 11,C 1,C 0,C 9) -159.07 0.004709 -0.63 -159.70 + 68. D(H 12,C 1,C 0,C 9) 70.50 -0.009719 3.34 73.85 + 69. D(C 2,C 1,C 0,C 9) -44.08 -0.006565 2.48 -41.60 + 70. D(H 11,C 1,C 0,H 10) 20.93 0.005555 -1.20 19.73 + 71. D(C 2,C 1,C 0,H 10) 135.92 -0.005720 1.91 137.83 + 72. D(C 3,C 2,C 1,H 11) -166.54 0.000832 -1.61 -168.15 + 73. D(H 13,C 2,C 1,H 12) -157.79 0.005515 -3.40 -161.19 + 74. D(H 13,C 2,C 1,C 0) -42.52 0.004390 -3.06 -45.58 + 75. D(C 3,C 2,C 1,H 12) -40.18 0.007730 -3.88 -44.07 + 76. D(C 3,C 2,C 1,C 0) 75.09 0.006606 -3.55 71.54 + 77. D(H 13,C 2,C 1,H 11) 75.85 -0.001383 -1.12 74.73 + 78. D(C 4,C 3,C 2,H 14) 53.22 0.001684 0.10 53.32 + 79. D(C 8,C 3,C 2,C 1) -61.74 -0.006341 2.66 -59.08 + 80. D(C 4,C 3,C 2,C 1) 172.40 -0.005992 1.90 174.30 + 81. D(C 4,C 3,C 2,H 13) -73.45 -0.007230 2.56 -70.88 + 82. D(C 8,C 3,C 2,H 14) 179.07 0.001334 0.86 179.94 + 83. D(C 8,C 3,C 2,H 13) 52.41 -0.007580 3.32 55.73 + 84. D(H 16,C 4,C 3,C 8) 60.00 0.002355 -0.97 59.03 + 85. D(H 16,C 4,C 3,C 2) -176.07 -0.001174 0.65 -175.42 + 86. D(C 5,C 4,C 3,H 15) 119.34 -0.004502 1.32 120.66 + 87. D(C 5,C 4,C 3,C 8) -120.00 0.002570 -0.76 -120.76 + 88. D(C 5,C 4,C 3,C 2) 3.93 -0.000960 0.86 4.79 + 89. D(H 17,C 5,C 4,H 16) -180.00 -0.000017 0.18 -179.82 + 90. D(H 17,C 5,C 4,C 3) 0.00 -0.000238 -0.04 -0.04 + 91. D(C 6,C 5,C 4,H 16) 0.00 0.000179 0.07 0.07 + 92. D(C 6,C 5,C 4,C 3) -180.00 -0.000043 -0.15 -180.15 + 93. D(H 18,C 6,C 5,H 17) 180.00 0.000062 -0.03 179.97 + 94. D(H 18,C 6,C 5,C 4) 0.00 -0.000141 0.08 0.08 + 95. D(C 7,C 6,C 5,H 17) -0.00 0.000085 -0.04 -0.05 + 96. D(C 7,C 6,C 5,C 4) 180.00 -0.000118 0.07 180.07 + 97. D(H 19,C 7,C 6,C 5) 0.00 -0.000029 0.02 0.02 + 98. D(H 20,C 7,C 6,H 18) -0.00 0.000004 -0.00 -0.00 + 99. D(H 20,C 7,C 6,C 5) -180.00 -0.000020 0.01 -179.99 + 100. D(H 19,C 7,C 6,H 18) 180.00 -0.000006 0.00 180.00 + 101. D(H 21,C 8,C 3,H 15) 139.49 0.000241 0.17 139.67 + 102. D(H 21,C 8,C 3,C 4) 20.84 -0.007616 2.27 23.11 + 103. D(H 21,C 8,C 3,C 2) -104.50 0.005098 -0.75 -105.25 + 104. D(C 9,C 8,C 3,H 15) -98.17 -0.001726 0.76 -97.41 + 105. D(C 9,C 8,C 3,C 4) 143.17 -0.009583 2.85 146.03 + 106. D(C 9,C 8,C 3,C 2) 17.84 0.003131 -0.17 17.67 + 107. D(H 23,C 9,C 8,H 21) -42.30 -0.000715 -0.03 -42.33 + 108. D(H 23,C 9,C 8,C 3) -165.02 0.002351 -0.82 -165.84 + 109. D(C 0,C 9,C 8,H 22) -108.78 0.003794 -1.52 -110.30 + 110. D(C 0,C 9,C 8,H 21) 137.70 -0.000141 -0.43 137.26 + 111. D(C 0,C 9,C 8,C 3) 14.98 0.002925 -1.22 13.76 + 112. D(H 23,C 9,C 0,H 10) -0.00 0.000642 -0.16 -0.16 + 113. D(H 23,C 9,C 0,C 1) 180.00 0.001504 -0.74 179.26 + 114. D(C 8,C 9,C 0,H 10) 180.00 0.000075 0.24 180.24 + 115. D(C 8,C 9,C 0,C 1) -0.00 0.000937 -0.34 -0.34 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.370 %) +Internal coordinates : 0.000 s ( 0.390 %) +B/P matrices and projection : 0.001 s (17.556 %) +Hessian update/contruction : 0.000 s ( 5.934 %) +Making the step : 0.001 s (26.961 %) +Converting the step to Cartesian: 0.000 s ( 1.930 %) +Storing new data : 0.000 s ( 0.513 %) +Checking convergence : 0.000 s ( 0.411 %) +Final printing : 0.002 s (45.934 %) +Total time : 0.005 s + +Time for energy+gradient : 5.872 s +Time for complete geometry iter : 6.481 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.119629 0.162328 0.079116 + C -2.311887 0.958716 -0.934180 + C -0.847518 0.928722 -0.410804 + C -0.333552 -0.502036 -0.625547 + C 1.130854 -0.705222 -0.301053 + C 1.948033 0.233503 0.232314 + C 3.356364 -0.013763 0.530491 + C 4.137854 0.955655 1.065900 + C -1.228207 -1.490791 0.138767 + C -2.566529 -0.970477 0.550150 + H -4.107098 0.513165 0.411369 + H -2.644731 2.010230 -0.996736 + H -2.340989 0.422423 -1.898532 + H -0.899797 1.150111 0.674846 + H -0.225677 1.672617 -0.947567 + H -0.430611 -0.693090 -1.722549 + H 1.535827 -1.701093 -0.521971 + H 1.522261 1.220015 0.447792 + H 3.760763 -1.010449 0.306402 + H 3.666315 1.925126 1.262770 + H 5.193026 0.752176 1.283008 + H -0.693559 -1.849912 1.051063 + H -1.365816 -2.418434 -0.471946 + H -3.135696 -1.549520 1.293552 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.895244 0.306756 0.149508 + 1 C 6.0000 0 12.011 -4.368833 1.811711 -1.765345 + 2 C 6.0000 0 12.011 -1.601576 1.755030 -0.776306 + 3 C 6.0000 0 12.011 -0.630321 -0.948710 -1.182113 + 4 C 6.0000 0 12.011 2.137005 -1.332677 -0.568907 + 5 C 6.0000 0 12.011 3.681248 0.441257 0.439010 + 6 C 6.0000 0 12.011 6.342608 -0.026007 1.002482 + 7 C 6.0000 0 12.011 7.819411 1.805926 2.014259 + 8 C 6.0000 0 12.011 -2.320976 -2.817188 0.262231 + 9 C 6.0000 0 12.011 -4.850038 -1.833937 1.039634 + 10 H 1.0000 0 1.008 -7.761290 0.969740 0.777375 + 11 H 1.0000 0 1.008 -4.997818 3.798783 -1.883558 + 12 H 1.0000 0 1.008 -4.423829 0.798263 -3.587706 + 13 H 1.0000 0 1.008 -1.700370 2.173395 1.275274 + 14 H 1.0000 0 1.008 -0.426468 3.160788 -1.790642 + 15 H 1.0000 0 1.008 -0.813738 -1.309750 -3.255146 + 16 H 1.0000 0 1.008 2.902293 -3.214600 -0.986382 + 17 H 1.0000 0 1.008 2.876656 2.305494 0.846205 + 18 H 1.0000 0 1.008 7.106813 -1.909472 0.579016 + 19 H 1.0000 0 1.008 6.928331 3.637961 2.386290 + 20 H 1.0000 0 1.008 9.813397 1.421407 2.424534 + 21 H 1.0000 0 1.008 -1.310636 -3.495827 1.986221 + 22 H 1.0000 0 1.008 -2.581018 -4.570178 -0.891849 + 23 H 1.0000 0 1.008 -5.925607 -2.928168 2.444458 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.521003339196 0.00000000 0.00000000 + C 2 1 0 1.555377516596 105.40938828 0.00000000 + C 3 2 1 1.535364303832 106.62290068 71.50861333 + C 4 3 2 1.513626725366 114.76983199 174.29548770 + C 5 4 3 1.354055682653 125.11796526 4.78606332 + C 6 5 4 1.460632228300 123.02093393 179.85070843 + C 7 6 5 1.355418774672 121.02983699 180.06643565 + C 4 3 2 1.536952375340 109.57739689 300.93844586 + C 1 2 3 1.345749297835 117.10751443 318.43123119 + H 1 2 3 1.099351269725 120.74791527 137.85145829 + H 2 1 3 1.104707477984 112.09230157 241.88026827 + H 2 1 3 1.103826128050 108.27843286 115.40807102 + H 3 2 1 1.109225771148 106.32709363 314.39621089 + H 3 2 1 1.108232758261 110.63144076 193.17226125 + H 4 3 2 1.117736282101 105.51470846 58.29508993 + H 5 4 3 1.097527433830 115.82604951 184.57345397 + H 6 5 4 1.095864100106 117.84402407 359.96089836 + H 7 6 5 1.098698755287 117.82834175 0.07996163 + H 8 7 6 1.095892725389 117.10268470 0.00000000 + H 8 7 6 1.096324662575 120.02684910 180.01143814 + H 9 4 3 1.116736914659 109.53895517 254.74628401 + H 9 4 3 1.119118706132 109.47842991 141.57229683 + H 10 1 2 1.100857077965 117.81586013 179.25647260 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.874279759860 0.00000000 0.00000000 + C 2 1 0 2.939237541226 105.40938828 0.00000000 + C 3 2 1 2.901418050041 106.62290068 71.50861333 + C 4 3 2 2.860339979925 114.76983199 174.29548770 + C 5 4 3 2.558794410293 125.11796526 4.78606332 + C 6 5 4 2.760194893866 123.02093393 179.85070843 + C 7 6 5 2.561370280905 121.02983699 180.06643565 + C 4 3 2 2.904419070273 109.57739689 300.93844586 + C 1 2 3 2.543097617825 117.10751443 318.43123119 + H 1 2 3 2.077472824760 120.74791527 137.85145829 + H 2 1 3 2.087594591485 112.09230157 241.88026827 + H 2 1 3 2.085929081481 108.27843286 115.40807102 + H 3 2 1 2.096132928158 106.32709363 314.39621089 + H 3 2 1 2.094256405753 110.63144076 193.17226125 + H 4 3 2 2.112215463118 105.51470846 58.29508993 + H 5 4 3 2.074026274404 115.82604951 184.57345397 + H 6 5 4 2.070883029196 117.84402407 359.96089836 + H 7 6 5 2.076239751173 117.82834175 0.07996163 + H 8 7 6 2.070937123142 117.10268470 0.00000000 + H 8 7 6 2.071753366131 120.02684910 180.01143814 + H 9 4 3 2.110326932346 109.53895517 254.74628401 + H 9 4 3 2.114827865937 109.47842991 141.57229683 + H 10 1 2 2.080318389943 117.81586013 179.25647260 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4653 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11635 + la=0 lb=0: 1548 shell pairs + la=1 lb=0: 1753 shell pairs + la=1 lb=1: 522 shell pairs + la=2 lb=0: 498 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.56 + MB left = 4086.44 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 488.809507008974 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.034e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104700 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4362 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.5 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 -388.6061686925655749 0.00e+00 1.69e-03 1.54e-02 2.84e-02 0.700 0.2 + 2 -388.6088303758268694 -2.66e-03 1.47e-03 1.29e-02 2.17e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6108099914714558 -1.98e-03 1.09e-03 9.15e-03 1.56e-02 0.700 0.1 + 4 -388.6121955002241748 -1.39e-03 2.66e-03 2.23e-02 1.10e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6154533912625766 -3.26e-03 1.12e-04 6.71e-04 4.82e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6154561944692887 -2.80e-06 1.00e-04 6.39e-04 1.13e-04 0.1 + 7 -388.6154553389210378 8.56e-07 5.91e-05 4.89e-04 1.62e-04 0.1 + 8 -388.6154571593069704 -1.82e-06 4.40e-05 4.30e-04 1.08e-04 0.1 + 9 -388.6154565683993951 5.91e-07 3.12e-05 2.87e-04 2.31e-04 0.1 + 10 -388.6154572907223610 -7.22e-07 1.30e-05 1.48e-04 2.03e-05 0.1 + 11 -388.6154572432668601 4.75e-08 8.84e-06 1.09e-04 4.54e-05 0.1 + 12 -388.6154572998555068 -5.66e-08 3.45e-06 2.72e-05 4.49e-06 0.1 + 13 -388.6154572953504385 4.51e-09 2.20e-06 1.54e-05 9.75e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61545729931629 Eh -10574.76420 eV + +Components: +Nuclear Repulsion : 488.80950700897381 Eh 13301.18290 eV +Electronic Energy : -877.42496430829010 Eh -23875.94711 eV +One Electron Energy: -1491.80287587352814 Eh -40594.02001 eV +Two Electron Energy: 614.37791156523804 Eh 16718.07290 eV + +Virial components: +Potential Energy : -772.63462015382629 Eh -21024.45688 eV +Kinetic Energy : 384.01916285451000 Eh 10449.69267 eV +Virial Ratio : 2.01196891949516 + +DFT components: +N(Alpha) : 37.000048538458 electrons +N(Beta) : 37.000048538458 electrons +N(Total) : 74.000097076916 electrons +E(X) : -56.343569544354 Eh +E(C) : -2.430393266923 Eh +E(XC) : -58.773962811277 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.5051e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1997e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.8201e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7513e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6817e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023357176 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.638814475684 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000429392 0.000095934 0.000071958 + 2 C : -0.000266665 0.000292756 -0.000202372 + 3 C : -0.000061670 0.000335412 -0.000091980 + 4 C : 0.000033160 -0.000115402 -0.000169452 + 5 C : 0.000287102 -0.000220167 -0.000125652 + 6 C : 0.000361707 0.000072744 0.000044000 + 7 C : 0.000328705 -0.000014265 0.000070335 + 8 C : 0.000289045 0.000145577 0.000126350 + 9 C : -0.000109905 -0.000410724 0.000084270 + 10 C : -0.000363683 -0.000222458 0.000210051 + 11 H : -0.000119263 0.000024659 0.000031422 + 12 H : -0.000065337 0.000101016 -0.000041992 + 13 H : -0.000078679 0.000069877 -0.000074061 + 14 H : -0.000050324 0.000091791 0.000016829 + 15 H : -0.000006951 0.000132913 -0.000067311 + 16 H : 0.000037441 -0.000040650 -0.000094153 + 17 H : 0.000074965 -0.000079968 -0.000035278 + 18 H : 0.000091726 0.000045456 0.000027553 + 19 H : 0.000074354 -0.000009464 0.000015160 + 20 H : 0.000071808 0.000035138 0.000032132 + 21 H : 0.000053774 0.000017343 0.000021310 + 22 H : -0.000031485 -0.000127327 0.000073313 + 23 H : -0.000032937 -0.000152950 -0.000000675 + 24 H : -0.000087496 -0.000067242 0.000078243 + +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 ... 0.0013029255 +RMS gradient ... 0.0001535512 +MAX gradient ... 0.0004293918 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005840291 -0.000496562 0.012515885 + 2 C : -0.006614294 -0.001646284 -0.024998221 + 3 C : 0.009116704 0.005029912 0.011133155 + 4 C : -0.012343978 -0.011538145 0.003886983 + 5 C : 0.009728546 -0.005146253 -0.000264766 + 6 C : -0.004037696 0.014857603 0.003502251 + 7 C : 0.006998956 -0.014377027 -0.002905192 + 8 C : 0.003200563 0.012796822 0.005148584 + 9 C : -0.001889635 0.017016679 -0.004479359 + 10 C : 0.013109696 -0.000417981 -0.005790383 + 11 H : 0.001577408 0.000797036 -0.000537680 + 12 H : 0.004893365 0.000737719 0.006409412 + 13 H : 0.003424080 -0.007575628 0.008632716 + 14 H : -0.006195690 -0.005063991 0.000716926 + 15 H : -0.002036137 0.000523708 -0.001772401 + 16 H : 0.001130609 0.001982926 -0.001468372 + 17 H : -0.002204268 0.005229003 0.000722225 + 18 H : -0.002683825 -0.005532709 -0.002550778 + 19 H : -0.000798035 0.003106636 0.000826797 + 20 H : -0.005463629 -0.005867251 -0.003431288 + 21 H : -0.002573506 -0.005346363 -0.002510232 + 22 H : 0.001062628 -0.001237200 0.000884243 + 23 H : -0.000248391 -0.001419442 -0.002086899 + 24 H : -0.001313182 0.003586793 -0.001583604 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002204175 0.0003745999 -0.0005825027 + +Norm of the Cartesian gradient ... 0.0572180242 +RMS gradient ... 0.0067432088 +MAX gradient ... 0.0249982210 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.656 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.8%) +RI-J Coulomb gradient .... 0.138 sec ( 21.1%) +XC gradient .... 0.461 sec ( 70.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.638814476 Eh +Current gradient norm .... 0.057218024 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 .... 0.933100976 +Lowest eigenvalues of augmented Hessian: + -0.009778746 0.013791967 0.016000582 0.016154935 0.023469628 +Length of the computed step .... 0.385397167 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012785 + iter: 5 x= -0.014480 g= 10.893392 f(x)= 0.094086 + iter: 10 x= -0.021952 g= 3.055701 f(x)= 0.000000 +The output lambda is .... -0.021952 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0279751442 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0657458690 RMS(Int)= 0.8284881196 + Iter 5: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000204 +done +Storing new coordinates .... done +The predicted energy change is .... -0.005177674 +Previously predicted energy change .... -0.017407510 +Actually observed energy change .... -0.018451951 +Ratio of predicted to observed change .... 1.059999465 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0184519509 0.0000050000 NO + RMS gradient 0.0035410373 0.0001000000 NO + MAX gradient 0.0147697499 0.0003000000 NO + RMS step 0.0279751442 0.0020000000 NO + MAX step 0.1025380855 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0237 Max(Angles) 3.40 + Max(Dihed) 5.87 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) 1.5210 0.000540 0.0001 1.5211 + 2. B(C 2,C 1) 1.5554 0.000374 -0.0003 1.5551 + 3. B(C 3,C 2) 1.5354 -0.002056 0.0046 1.5400 + 4. B(C 4,C 3) 1.5136 0.001814 -0.0029 1.5107 + 5. B(C 5,C 4) 1.3541 -0.004210 0.0047 1.3587 + 6. B(C 6,C 5) 1.4606 0.002359 -0.0035 1.4572 + 7. B(C 7,C 6) 1.3554 -0.001954 0.0023 1.3578 + 8. B(C 8,C 3) 1.5370 -0.014770 0.0237 1.5607 + 9. B(C 9,C 8) 1.4937 -0.008063 0.0114 1.5051 + 10. B(C 9,C 0) 1.3457 -0.005482 0.0055 1.3513 + 11. B(H 10,C 0) 1.0994 -0.001327 0.0025 1.1019 + 12. B(H 11,C 1) 1.1047 -0.001139 0.0022 1.1069 + 13. B(H 12,C 1) 1.1038 -0.003945 0.0076 1.1114 + 14. B(H 13,C 2) 1.1092 -0.000020 0.0002 1.1094 + 15. B(H 14,C 2) 1.1082 0.000067 -0.0001 1.1081 + 16. B(H 15,C 3) 1.1177 0.001004 -0.0021 1.1156 + 17. B(H 16,C 4) 1.0975 -0.005704 0.0102 1.1077 + 18. B(H 17,C 5) 1.0959 -0.004436 0.0084 1.1042 + 19. B(H 18,C 6) 1.0987 -0.003287 0.0061 1.1048 + 20. B(H 19,C 7) 1.0959 -0.003447 0.0063 1.1022 + 21. B(H 20,C 7) 1.0963 -0.001985 0.0037 1.1000 + 22. B(H 21,C 8) 1.1167 0.001631 -0.0035 1.1133 + 23. B(H 22,C 8) 1.1191 0.002346 -0.0051 1.1141 + 24. B(H 23,C 9) 1.1009 -0.002277 0.0042 1.1051 + 25. A(C 9,C 0,H 10) 122.14 0.004262 -1.10 121.04 + 26. A(C 1,C 0,H 10) 120.75 0.002021 -0.70 120.04 + 27. A(C 1,C 0,C 9) 117.11 -0.006280 1.81 118.91 + 28. A(C 0,C 1,C 2) 105.41 -0.002132 2.09 107.50 + 29. A(H 11,C 1,H 12) 113.89 0.007280 -3.40 110.49 + 30. A(C 0,C 1,H 11) 112.09 -0.000461 0.06 112.15 + 31. A(C 0,C 1,H 12) 108.28 0.000158 0.03 108.31 + 32. A(C 2,C 1,H 12) 108.02 -0.001383 0.27 108.30 + 33. A(C 2,C 1,H 11) 108.73 -0.004228 1.59 110.32 + 34. A(H 13,C 2,H 14) 111.50 0.001534 -1.18 110.32 + 35. A(C 3,C 2,H 14) 111.71 0.001850 -0.76 110.95 + 36. A(C 1,C 2,H 14) 110.63 -0.002106 0.68 111.31 + 37. A(C 1,C 2,C 3) 106.62 -0.002482 1.41 108.03 + 38. A(C 3,C 2,H 13) 109.80 0.002755 -0.75 109.04 + 39. A(C 1,C 2,H 13) 106.33 -0.001899 0.89 107.22 + 40. A(C 2,C 3,C 4) 114.77 -0.001918 0.39 115.16 + 41. A(C 2,C 3,H 15) 105.51 -0.000572 0.42 105.93 + 42. A(C 8,C 3,H 15) 109.12 0.002546 -0.88 108.24 + 43. A(C 4,C 3,C 8) 111.73 0.002286 -0.91 110.82 + 44. A(C 2,C 3,C 8) 109.58 -0.001549 1.00 110.57 + 45. A(C 4,C 3,H 15) 105.75 -0.000647 -0.04 105.71 + 46. A(C 5,C 4,H 16) 119.06 0.003458 -0.65 118.41 + 47. A(C 3,C 4,H 16) 115.83 0.003019 -0.60 115.23 + 48. A(C 3,C 4,C 5) 125.12 -0.006477 1.24 126.36 + 49. A(C 6,C 5,H 17) 119.13 0.006809 -1.44 117.70 + 50. A(C 4,C 5,H 17) 117.84 -0.003467 0.78 118.62 + 51. A(C 4,C 5,C 6) 123.02 -0.003342 0.66 123.68 + 52. A(C 5,C 6,H 18) 117.83 0.006024 -1.19 116.63 + 53. A(C 5,C 6,C 7) 121.03 -0.011087 2.12 123.15 + 54. A(C 7,C 6,H 18) 121.14 0.005064 -0.93 120.22 + 55. A(H 19,C 7,H 20) 122.87 0.009754 -2.29 120.58 + 56. A(C 6,C 7,H 20) 120.03 -0.002925 0.74 120.77 + 57. A(C 6,C 7,H 19) 117.10 -0.006829 1.55 118.65 + 58. A(H 21,C 8,H 22) 103.78 0.000355 -0.16 103.61 + 59. A(C 3,C 8,C 9) 115.75 0.002328 -0.18 115.56 + 60. A(C 9,C 8,H 22) 109.20 0.000037 -0.13 109.07 + 61. A(C 3,C 8,H 22) 109.48 -0.000479 -0.05 109.43 + 62. A(C 9,C 8,H 21) 108.42 -0.000724 0.20 108.62 + 63. A(C 3,C 8,H 21) 109.54 -0.001726 0.32 109.86 + 64. A(C 0,C 9,C 8) 124.41 0.003976 -0.42 123.99 + 65. A(C 8,C 9,H 23) 117.78 0.001589 -0.55 117.22 + 66. A(C 0,C 9,H 23) 117.82 -0.005563 0.97 118.79 + 67. D(H 11,C 1,C 0,C 9) -159.69 0.003077 0.45 -159.24 + 68. D(H 12,C 1,C 0,C 9) 73.84 -0.006121 4.88 78.72 + 69. D(C 2,C 1,C 0,C 9) -41.57 -0.003545 3.54 -38.03 + 70. D(H 11,C 1,C 0,H 10) 19.73 0.003470 -0.50 19.23 + 71. D(C 2,C 1,C 0,H 10) 137.85 -0.003152 2.59 140.44 + 72. D(C 3,C 2,C 1,H 11) -168.13 0.000881 -2.68 -170.81 + 73. D(H 13,C 2,C 1,H 12) -161.19 0.005254 -5.87 -167.06 + 74. D(H 13,C 2,C 1,C 0) -45.60 0.003747 -4.73 -50.33 + 75. D(C 3,C 2,C 1,H 12) -44.07 0.006302 -5.67 -49.74 + 76. D(C 3,C 2,C 1,C 0) 71.51 0.004795 -4.52 66.99 + 77. D(H 13,C 2,C 1,H 11) 74.75 -0.000168 -2.89 71.87 + 78. D(C 4,C 3,C 2,H 14) 53.32 0.000911 0.52 53.84 + 79. D(C 8,C 3,C 2,C 1) -59.06 -0.001898 1.70 -57.37 + 80. D(C 4,C 3,C 2,C 1) 174.30 -0.002183 1.81 176.11 + 81. D(C 4,C 3,C 2,H 13) -70.92 -0.004372 3.25 -67.66 + 82. D(C 8,C 3,C 2,H 14) 179.96 0.001195 0.41 180.37 + 83. D(C 8,C 3,C 2,H 13) 55.73 -0.004088 3.14 58.86 + 84. D(H 16,C 4,C 3,C 8) 59.04 0.001360 -0.98 58.06 + 85. D(H 16,C 4,C 3,C 2) -175.43 -0.000391 -0.04 -175.47 + 86. D(C 5,C 4,C 3,H 15) 120.65 -0.002319 0.74 121.39 + 87. D(C 5,C 4,C 3,C 8) -120.74 0.001583 -0.88 -121.62 + 88. D(C 5,C 4,C 3,C 2) 4.79 -0.000168 0.06 4.85 + 89. D(H 17,C 5,C 4,H 16) -179.82 0.000129 -0.01 -179.83 + 90. D(H 17,C 5,C 4,C 3) -0.04 -0.000102 -0.11 -0.15 + 91. D(C 6,C 5,C 4,H 16) 0.07 0.000133 0.06 0.13 + 92. D(C 6,C 5,C 4,C 3) 179.85 -0.000098 -0.05 179.80 + 93. D(H 18,C 6,C 5,H 17) 179.97 -0.000002 0.02 179.99 + 94. D(H 18,C 6,C 5,C 4) 0.08 0.000005 -0.05 0.03 + 95. D(C 7,C 6,C 5,H 17) -0.05 -0.000014 0.04 -0.00 + 96. D(C 7,C 6,C 5,C 4) -179.93 -0.000008 -0.02 -179.96 + 97. D(H 19,C 7,C 6,C 5) 0.02 0.000013 -0.03 -0.01 + 98. D(H 20,C 7,C 6,H 18) -0.00 0.000013 -0.01 -0.02 + 99. D(H 20,C 7,C 6,C 5) -179.99 0.000026 -0.04 -180.03 + 100. D(H 19,C 7,C 6,H 18) -180.00 0.000000 0.00 -180.00 + 101. D(H 21,C 8,C 3,H 15) 139.67 0.000265 0.43 140.11 + 102. D(H 21,C 8,C 3,C 4) 23.09 -0.001859 1.63 24.72 + 103. D(H 21,C 8,C 3,C 2) -105.25 0.000144 1.01 -104.24 + 104. D(C 9,C 8,C 3,H 15) -97.41 -0.000377 0.82 -96.59 + 105. D(C 9,C 8,C 3,C 4) 146.01 -0.002501 2.01 148.02 + 106. D(C 9,C 8,C 3,C 2) 17.66 -0.000498 1.40 19.06 + 107. D(H 23,C 9,C 8,H 21) -42.33 0.000729 -1.35 -43.69 + 108. D(H 23,C 9,C 8,C 3) -165.84 0.001918 -1.81 -167.65 + 109. D(C 0,C 9,C 8,H 22) -110.30 0.001249 -1.89 -112.19 + 110. D(C 0,C 9,C 8,H 21) 137.25 0.001187 -1.74 135.52 + 111. D(C 0,C 9,C 8,C 3) 13.75 0.002376 -2.19 11.56 + 112. D(H 23,C 9,C 0,H 10) -0.16 0.001015 -0.28 -0.43 + 113. D(H 23,C 9,C 0,C 1) 179.26 0.001399 -1.25 178.01 + 114. D(C 8,C 9,C 0,H 10) -179.74 0.000530 0.10 -179.64 + 115. D(C 8,C 9,C 0,C 1) -0.33 0.000914 -0.86 -1.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.435 %) +Internal coordinates : 0.000 s ( 0.652 %) +B/P matrices and projection : 0.001 s (30.605 %) +Hessian update/contruction : 0.000 s ( 8.548 %) +Making the step : 0.001 s (46.070 %) +Converting the step to Cartesian: 0.000 s ( 2.934 %) +Storing new data : 0.000 s ( 0.652 %) +Checking convergence : 0.000 s ( 0.761 %) +Final printing : 0.000 s ( 9.272 %) +Total time : 0.003 s + +Time for energy+gradient : 5.283 s +Time for complete geometry iter : 5.876 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.149937 0.124961 0.049433 + C -2.342618 0.978612 -0.916652 + C -0.864506 0.948697 -0.435610 + C -0.336569 -0.486211 -0.620588 + C 1.123733 -0.681901 -0.286792 + C 1.962469 0.250334 0.236331 + C 3.364710 -0.004069 0.540243 + C 4.193267 0.935535 1.063815 + C -1.225838 -1.502214 0.162324 + C -2.597538 -1.008181 0.536330 + H -4.156688 0.446328 0.361454 + H -2.712693 2.020985 -0.958477 + H -2.391291 0.508212 -1.922428 + H -0.865423 1.197508 0.645506 + H -0.242483 1.674927 -0.995637 + H -0.429009 -0.708720 -1.709869 + H 1.523758 -1.693984 -0.493444 + H 1.566669 1.259560 0.446433 + H 3.742155 -1.019546 0.323418 + H 3.789647 1.940250 1.270120 + H 5.246178 0.700500 1.278674 + H -0.701070 -1.830098 1.087784 + H -1.325505 -2.440899 -0.429346 + H -3.171416 -1.610588 1.263635 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.952518 0.236143 0.093415 + 1 C 6.0000 0 12.011 -4.426906 1.849308 -1.732222 + 2 C 6.0000 0 12.011 -1.633680 1.792777 -0.823184 + 3 C 6.0000 0 12.011 -0.636023 -0.918805 -1.172742 + 4 C 6.0000 0 12.011 2.123547 -1.288607 -0.541958 + 5 C 6.0000 0 12.011 3.708529 0.473062 0.446601 + 6 C 6.0000 0 12.011 6.358380 -0.007689 1.020910 + 7 C 6.0000 0 12.011 7.924126 1.767906 2.010319 + 8 C 6.0000 0 12.011 -2.316498 -2.838774 0.306748 + 9 C 6.0000 0 12.011 -4.908636 -1.905185 1.013516 + 10 H 1.0000 0 1.008 -7.855001 0.843438 0.683048 + 11 H 1.0000 0 1.008 -5.126246 3.819109 -1.811258 + 12 H 1.0000 0 1.008 -4.518886 0.960381 -3.632863 + 13 H 1.0000 0 1.008 -1.635412 2.262962 1.219829 + 14 H 1.0000 0 1.008 -0.458226 3.165153 -1.881481 + 15 H 1.0000 0 1.008 -0.810710 -1.339286 -3.231185 + 16 H 1.0000 0 1.008 2.879485 -3.201166 -0.932474 + 17 H 1.0000 0 1.008 2.960575 2.380223 0.843637 + 18 H 1.0000 0 1.008 7.071648 -1.926662 0.611172 + 19 H 1.0000 0 1.008 7.161394 3.666541 2.400179 + 20 H 1.0000 0 1.008 9.913840 1.323753 2.416344 + 21 H 1.0000 0 1.008 -1.324830 -3.458385 2.055613 + 22 H 1.0000 0 1.008 -2.504842 -4.612631 -0.811347 + 23 H 1.0000 0 1.008 -5.993109 -3.043569 2.387925 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.521119550272 0.00000000 0.00000000 + C 2 1 0 1.554705807796 107.29450564 0.00000000 + C 3 2 1 1.540095523930 107.85875497 66.95000939 + C 4 3 2 1.510693712718 115.18305242 176.13235992 + C 5 4 3 1.358748893354 126.36226319 4.82852581 + C 6 5 4 1.457175694505 123.67821872 179.80460750 + C 7 6 5 1.357752335630 123.15064964 180.04265159 + C 4 3 2 1.560773903450 110.54488241 302.70610974 + C 1 2 3 1.351378369282 118.84555817 322.07078040 + H 1 2 3 1.101898656255 120.07158241 140.51079531 + H 2 1 3 1.106909054510 112.02639775 238.75029057 + H 2 1 3 1.111409491811 108.29934712 116.66658256 + H 3 2 1 1.109377844927 107.24313275 309.63087176 + H 3 2 1 1.108130344932 111.38865306 188.92539560 + H 4 3 2 1.115611382229 105.94397483 59.73283252 + H 5 4 3 1.107716769503 115.22741001 184.51285914 + H 6 5 4 1.104236525922 118.62407980 359.84882029 + H 7 6 5 1.104839779306 116.63367872 0.02883773 + H 8 7 6 1.102235387948 118.65385585 0.00000000 + H 8 7 6 1.100012598334 120.76839155 179.96926858 + H 9 4 3 1.113267881973 109.88580670 255.74846484 + H 9 4 3 1.114062972693 109.45418638 142.58411222 + H 10 1 2 1.105080913432 118.81239454 178.01704092 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.874499366968 0.00000000 0.00000000 + C 2 1 0 2.937968195552 107.29450564 0.00000000 + C 3 2 1 2.910358760305 107.85875497 66.95000939 + C 4 3 2 2.854797389274 115.18305242 176.13235992 + C 5 4 3 2.567663293209 126.36226319 4.82852581 + C 6 5 4 2.753662991620 123.67821872 179.80460750 + C 7 6 5 2.565780072033 123.15064964 180.04265159 + C 4 3 2 2.949435234491 110.54488241 302.70610974 + C 1 2 3 2.553735021249 118.84555817 322.07078040 + H 1 2 3 2.082286687659 120.07158241 140.51079531 + H 2 1 3 2.091754968181 112.02639775 238.75029057 + H 2 1 3 2.100259562163 108.29934712 116.66658256 + H 3 2 1 2.096420305953 107.24313275 309.63087176 + H 3 2 1 2.094062872610 111.38865306 188.92539560 + H 4 3 2 2.108199984298 105.94397483 59.73283252 + H 5 4 3 2.093281328312 115.22741001 184.51285914 + H 6 5 4 2.086704621065 118.62407980 359.84882029 + H 7 6 5 2.087844604750 116.63367872 0.02883773 + H 8 7 6 2.082923018337 118.65385585 0.00000000 + H 8 7 6 2.078722554715 120.76839155 179.96926858 + H 9 4 3 2.103771410620 109.88580670 255.74846484 + H 9 4 3 2.105273914332 109.45418638 142.58411222 + H 10 1 2 2.088300282211 118.81239454 178.01704092 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4630 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11561 + la=0 lb=0: 1538 shell pairs + la=1 lb=0: 1749 shell pairs + la=1 lb=1: 517 shell pairs + la=2 lb=0: 498 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.53 + MB left = 4086.47 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.785757220921 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.343e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 104769 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6180663148545591 0.00e+00 8.31e-04 4.98e-03 1.74e-02 0.700 0.1 + 2 -388.6191210681054145 -1.05e-03 7.51e-04 4.48e-03 1.33e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6199260597984448 -8.05e-04 5.76e-04 3.35e-03 9.63e-03 0.700 0.1 + 4 -388.6204950948425676 -5.69e-04 1.41e-03 8.01e-03 6.82e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6218308724794497 -1.34e-03 5.51e-05 3.57e-04 1.84e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6218318014285842 -9.29e-07 5.10e-05 3.04e-04 9.87e-05 0.1 + 7 -388.6218318697362974 -6.83e-08 2.35e-05 2.01e-04 6.25e-05 0.1 + 8 -388.6218321096500858 -2.40e-07 1.48e-05 1.44e-04 3.26e-05 0.1 + 9 -388.6218320739336605 3.57e-08 9.46e-06 1.05e-04 8.36e-05 0.1 + 10 -388.6218321286343098 -5.47e-08 6.16e-06 3.45e-05 1.02e-05 0.1 + 11 -388.6218321278508938 7.83e-10 2.61e-06 1.60e-05 7.41e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62183212996786 Eh -10574.93767 eV + +Components: +Nuclear Repulsion : 485.78575722092069 Eh 13218.90249 eV +Electronic Energy : -874.40758935088854 Eh -23793.84016 eV +One Electron Energy: -1485.77939658126525 Eh -40430.11281 eV +Two Electron Energy: 611.37180723037670 Eh 16636.27265 eV + +Virial components: +Potential Energy : -772.47372093642139 Eh -21020.07859 eV +Kinetic Energy : 383.85188880645359 Eh 10445.14092 eV +Virial Ratio : 2.01242652039136 + +DFT components: +N(Alpha) : 37.000063596424 electrons +N(Beta) : 37.000063596424 electrons +N(Total) : 74.000127192848 electrons +E(X) : -56.305738228063 Eh +E(C) : -2.426622926531 Eh +E(XC) : -58.732361154594 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.8342e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6032e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6139e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8402e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.4061e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7868e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023152159 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.644984289231 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000433695 0.000087054 0.000064777 + 2 C : -0.000268697 0.000299265 -0.000198358 + 3 C : -0.000056005 0.000343394 -0.000099323 + 4 C : 0.000039350 -0.000112790 -0.000165429 + 5 C : 0.000281462 -0.000210881 -0.000120792 + 6 C : 0.000353498 0.000073335 0.000043822 + 7 C : 0.000321993 -0.000014563 0.000069668 + 8 C : 0.000288980 0.000138933 0.000122460 + 9 C : -0.000100630 -0.000414956 0.000092305 + 10 C : -0.000363815 -0.000235302 0.000209121 + 11 H : -0.000118417 0.000021602 0.000029279 + 12 H : -0.000064883 0.000099338 -0.000038836 + 13 H : -0.000077496 0.000072088 -0.000076509 + 14 H : -0.000044190 0.000098814 0.000017661 + 15 H : -0.000007410 0.000130705 -0.000068500 + 16 H : 0.000038577 -0.000040850 -0.000093755 + 17 H : 0.000072888 -0.000077782 -0.000033895 + 18 H : 0.000088381 0.000046148 0.000027580 + 19 H : 0.000073865 -0.000009369 0.000015309 + 20 H : 0.000069221 0.000034419 0.000030687 + 21 H : 0.000054207 0.000016212 0.000020904 + 22 H : -0.000030993 -0.000125541 0.000076232 + 23 H : -0.000030926 -0.000151704 0.000000802 + 24 H : -0.000085265 -0.000067568 0.000074791 + +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 ... 0.0013000745 +RMS gradient ... 0.0001532152 +MAX gradient ... 0.0004336951 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.006753769 0.001641672 0.005771518 + 2 C : -0.006088816 0.003030406 -0.014589829 + 3 C : 0.008724532 0.007615460 0.006103285 + 4 C : -0.004238848 -0.005094263 -0.000740883 + 5 C : 0.002359502 -0.001821896 -0.000809065 + 6 C : 0.001569134 0.006375005 0.002233373 + 7 C : 0.000942968 -0.006865938 -0.001957657 + 8 C : 0.004986903 0.007602121 0.003772876 + 9 C : -0.000690332 0.004358856 -0.001499115 + 10 C : 0.006229097 -0.003403171 -0.000999488 + 11 H : 0.000404734 0.000852890 0.000411077 + 12 H : 0.002335694 0.000748626 0.002636093 + 13 H : 0.001887184 -0.006497430 0.003678912 + 14 H : -0.003679989 -0.004435204 0.000326614 + 15 H : -0.000783832 0.000051504 -0.000687247 + 16 H : 0.001650080 0.001638224 -0.000195649 + 17 H : -0.000054764 -0.000506789 -0.000517923 + 18 H : -0.002213783 -0.000366690 -0.000669604 + 19 H : -0.000256546 -0.000076009 -0.000099620 + 20 H : -0.004341733 -0.001153127 -0.001559159 + 21 H : -0.000148435 -0.003322202 -0.001091554 + 22 H : -0.000223051 -0.001675175 -0.000742187 + 23 H : -0.000114104 0.000144403 0.000284566 + 24 H : -0.001501825 0.001158725 0.000940666 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000443328 0.0001903138 -0.0005539295 + +Norm of the Cartesian gradient ... 0.0315945884 +RMS gradient ... 0.0037234580 +MAX gradient ... 0.0145898288 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.808 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.6%) +RI-J Coulomb gradient .... 0.210 sec ( 26.0%) +XC gradient .... 0.526 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.644984289 Eh +Current gradient norm .... 0.031594588 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 .... 0.920870207 +Lowest eigenvalues of augmented Hessian: + -0.005395651 0.013791321 0.015951274 0.016154931 0.022222079 +Length of the computed step .... 0.423370508 +The final length of the internal step .... 0.423370508 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0394795035 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0769180119 RMS(Int)= 0.5871826577 + Iter 5: RMS(Cart)= 0.0000002061 RMS(Int)= 0.0000001814 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003181391 +Previously predicted energy change .... -0.005177674 +Actually observed energy change .... -0.006169814 +Ratio of predicted to observed change .... 1.191618744 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0061698135 0.0000050000 NO + RMS gradient 0.0017545603 0.0001000000 NO + MAX gradient 0.0057049365 0.0003000000 NO + RMS step 0.0394795035 0.0020000000 NO + MAX step 0.1572503845 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0116 Max(Angles) 3.76 + Max(Dihed) 9.01 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) 1.5211 0.003876 -0.0066 1.5145 + 2. B(C 2,C 1) 1.5547 0.005252 -0.0116 1.5431 + 3. B(C 3,C 2) 1.5401 0.001618 -0.0005 1.5396 + 4. B(C 4,C 3) 1.5107 0.002605 -0.0054 1.5053 + 5. B(C 5,C 4) 1.3587 0.002103 -0.0003 1.3585 + 6. B(C 6,C 5) 1.4572 0.001601 -0.0038 1.4533 + 7. B(C 7,C 6) 1.3578 0.002912 -0.0024 1.3554 + 8. B(C 8,C 3) 1.5608 -0.001659 0.0104 1.5712 + 9. B(C 9,C 8) 1.5052 -0.000725 0.0037 1.5088 + 10. B(C 9,C 0) 1.3514 0.002380 -0.0006 1.3507 + 11. B(H 10,C 0) 1.1019 -0.000006 0.0009 1.1028 + 12. B(H 11,C 1) 1.1069 -0.000178 0.0013 1.1082 + 13. B(H 12,C 1) 1.1114 -0.000659 0.0042 1.1156 + 14. B(H 13,C 2) 1.1094 -0.000674 0.0017 1.1111 + 15. B(H 14,C 2) 1.1081 -0.000060 0.0001 1.1082 + 16. B(H 15,C 3) 1.1156 -0.000272 0.0001 1.1157 + 17. B(H 16,C 4) 1.1077 0.000539 0.0027 1.1104 + 18. B(H 17,C 5) 1.1042 0.000334 0.0018 1.1061 + 19. B(H 18,C 6) 1.1048 -0.000003 0.0022 1.1071 + 20. B(H 19,C 7) 1.1022 0.000254 0.0018 1.1040 + 21. B(H 20,C 7) 1.1000 0.000352 0.0006 1.1006 + 22. B(H 21,C 8) 1.1133 -0.000228 -0.0004 1.1129 + 23. B(H 22,C 8) 1.1141 -0.000261 -0.0008 1.1132 + 24. B(H 23,C 9) 1.1051 0.000768 -0.0002 1.1049 + 25. A(C 9,C 0,H 10) 121.06 0.002087 -1.19 119.88 + 26. A(C 1,C 0,H 10) 120.07 0.001091 -0.86 119.21 + 27. A(C 1,C 0,C 9) 118.85 -0.003178 2.03 120.88 + 28. A(C 0,C 1,C 2) 107.29 -0.000418 2.28 109.57 + 29. A(H 11,C 1,H 12) 110.47 0.004354 -3.76 106.71 + 30. A(C 0,C 1,H 11) 112.03 -0.000136 -0.44 111.59 + 31. A(C 0,C 1,H 12) 108.30 -0.000776 0.62 108.92 + 32. A(C 2,C 1,H 12) 108.27 -0.000935 0.39 108.66 + 33. A(C 2,C 1,H 11) 110.34 -0.002241 1.31 111.66 + 34. A(H 13,C 2,H 14) 110.24 0.001070 -1.59 108.65 + 35. A(C 3,C 2,H 14) 110.95 0.000878 -1.01 109.93 + 36. A(C 1,C 2,H 14) 111.39 -0.000487 0.18 111.57 + 37. A(C 1,C 2,C 3) 107.86 -0.001293 1.74 109.60 + 38. A(C 3,C 2,H 13) 109.04 0.001153 -0.25 108.79 + 39. A(C 1,C 2,H 13) 107.24 -0.001406 1.15 108.39 + 40. A(C 2,C 3,C 4) 115.18 -0.000474 0.22 115.40 + 41. A(C 2,C 3,H 15) 105.94 -0.000853 0.64 106.58 + 42. A(C 8,C 3,H 15) 108.22 0.002299 -1.22 107.01 + 43. A(C 4,C 3,C 8) 110.83 0.000977 -1.01 109.82 + 44. A(C 2,C 3,C 8) 110.54 -0.000645 1.05 111.59 + 45. A(C 4,C 3,H 15) 105.66 -0.001198 0.28 105.94 + 46. A(C 5,C 4,H 16) 118.41 0.001527 -0.61 117.80 + 47. A(C 3,C 4,H 16) 115.23 0.000768 -0.40 114.83 + 48. A(C 3,C 4,C 5) 126.36 -0.002296 1.01 127.37 + 49. A(C 6,C 5,H 17) 117.70 0.002888 -1.24 116.46 + 50. A(C 4,C 5,H 17) 118.62 -0.001951 0.79 119.42 + 51. A(C 4,C 5,C 6) 123.68 -0.000937 0.44 124.12 + 52. A(C 5,C 6,H 18) 116.63 0.001963 -0.85 115.78 + 53. A(C 5,C 6,C 7) 123.15 -0.004516 1.76 124.91 + 54. A(C 7,C 6,H 18) 120.22 0.002552 -0.90 119.31 + 55. A(H 19,C 7,H 20) 120.58 0.005705 -2.42 118.15 + 56. A(C 6,C 7,H 20) 120.77 -0.001517 0.73 121.50 + 57. A(C 6,C 7,H 19) 118.65 -0.004188 1.69 120.34 + 58. A(H 21,C 8,H 22) 103.62 -0.000467 0.19 103.81 + 59. A(C 3,C 8,C 9) 115.48 0.001658 -0.34 115.14 + 60. A(C 9,C 8,H 22) 109.09 -0.000337 -0.01 109.07 + 61. A(C 3,C 8,H 22) 109.45 0.000265 -0.26 109.19 + 62. A(C 9,C 8,H 21) 108.64 -0.000680 0.30 108.94 + 63. A(C 3,C 8,H 21) 109.89 -0.000673 0.19 110.07 + 64. A(C 0,C 9,C 8) 123.93 0.001319 -0.15 123.78 + 65. A(C 8,C 9,H 23) 117.25 0.001244 -0.68 116.57 + 66. A(C 0,C 9,H 23) 118.81 -0.002561 0.83 119.64 + 67. D(H 11,C 1,C 0,C 9) -159.18 0.001182 2.37 -156.81 + 68. D(H 12,C 1,C 0,C 9) 78.74 -0.003669 7.04 85.78 + 69. D(C 2,C 1,C 0,C 9) -37.93 -0.001954 5.18 -32.75 + 70. D(H 11,C 1,C 0,H 10) 19.26 0.001231 1.70 20.96 + 71. D(C 2,C 1,C 0,H 10) 140.51 -0.001905 4.50 145.01 + 72. D(C 3,C 2,C 1,H 11) -170.75 0.000715 -4.34 -175.09 + 73. D(H 13,C 2,C 1,H 12) -167.05 0.004161 -9.01 -176.06 + 74. D(H 13,C 2,C 1,C 0) -50.37 0.002551 -6.99 -57.36 + 75. D(C 3,C 2,C 1,H 12) -49.74 0.004108 -7.90 -57.64 + 76. D(C 3,C 2,C 1,C 0) 66.95 0.002497 -5.88 61.07 + 77. D(H 13,C 2,C 1,H 11) 71.93 0.000768 -5.45 66.48 + 78. D(C 4,C 3,C 2,H 14) 53.88 0.000159 0.81 54.69 + 79. D(C 8,C 3,C 2,C 1) -57.29 -0.000347 1.26 -56.04 + 80. D(C 4,C 3,C 2,C 1) 176.13 -0.000746 1.56 177.69 + 81. D(C 4,C 3,C 2,H 13) -67.72 -0.002502 3.70 -64.02 + 82. D(C 8,C 3,C 2,H 14) -179.54 0.000559 0.51 -179.03 + 83. D(C 8,C 3,C 2,H 13) 58.85 -0.002102 3.40 62.25 + 84. D(H 16,C 4,C 3,C 8) 58.08 0.000650 -1.26 56.83 + 85. D(H 16,C 4,C 3,C 2) -175.49 0.000221 -0.49 -175.98 + 86. D(C 5,C 4,C 3,H 15) 121.39 -0.001734 1.03 122.42 + 87. D(C 5,C 4,C 3,C 8) -121.60 0.000805 -0.79 -122.39 + 88. D(C 5,C 4,C 3,C 2) 4.83 0.000375 -0.02 4.81 + 89. D(H 17,C 5,C 4,H 16) -179.83 0.000129 0.13 -179.70 + 90. D(H 17,C 5,C 4,C 3) -0.15 -0.000032 -0.35 -0.50 + 91. D(C 6,C 5,C 4,H 16) 0.13 0.000135 0.13 0.26 + 92. D(C 6,C 5,C 4,C 3) 179.80 -0.000027 -0.35 179.45 + 93. D(H 18,C 6,C 5,H 17) 179.99 0.000005 -0.02 179.97 + 94. D(H 18,C 6,C 5,C 4) 0.03 0.000002 -0.02 0.01 + 95. D(C 7,C 6,C 5,H 17) -0.00 0.000003 -0.02 -0.02 + 96. D(C 7,C 6,C 5,C 4) -179.96 0.000000 -0.01 -179.97 + 97. D(H 19,C 7,C 6,C 5) -0.01 -0.000002 0.00 -0.01 + 98. D(H 20,C 7,C 6,H 18) -0.02 0.000001 -0.00 -0.02 + 99. D(H 20,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.97 + 100. D(H 19,C 7,C 6,H 18) -180.00 -0.000003 0.01 -179.99 + 101. D(H 21,C 8,C 3,H 15) 140.14 -0.000398 1.97 142.11 + 102. D(H 21,C 8,C 3,C 4) 24.71 -0.000821 2.97 27.68 + 103. D(H 21,C 8,C 3,C 2) -104.25 -0.000452 2.62 -101.63 + 104. D(C 9,C 8,C 3,H 15) -96.56 -0.000613 2.27 -94.29 + 105. D(C 9,C 8,C 3,C 4) 148.01 -0.001037 3.27 151.27 + 106. D(C 9,C 8,C 3,C 2) 19.05 -0.000668 2.92 21.97 + 107. D(H 23,C 9,C 8,H 21) -43.67 0.001165 -3.65 -47.32 + 108. D(H 23,C 9,C 8,C 3) -167.62 0.001396 -3.89 -171.51 + 109. D(C 0,C 9,C 8,H 22) -112.18 0.000281 -3.07 -115.26 + 110. D(C 0,C 9,C 8,H 21) 135.50 0.001349 -3.45 132.05 + 111. D(C 0,C 9,C 8,C 3) 11.55 0.001580 -3.69 7.86 + 112. D(H 23,C 9,C 0,H 10) -0.41 0.000600 -0.21 -0.62 + 113. D(H 23,C 9,C 0,C 1) 178.02 0.000632 -0.89 177.12 + 114. D(C 8,C 9,C 0,H 10) -179.57 0.000383 -0.39 -179.96 + 115. D(C 8,C 9,C 0,C 1) -1.14 0.000415 -1.07 -2.22 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.305 %) +Internal coordinates : 0.000 s ( 0.366 %) +B/P matrices and projection : 0.001 s (16.979 %) +Hessian update/contruction : 0.000 s ( 4.397 %) +Making the step : 0.001 s (13.579 %) +Converting the step to Cartesian: 0.000 s ( 1.669 %) +Storing new data : 0.000 s ( 0.387 %) +Checking convergence : 0.000 s ( 0.489 %) +Final printing : 0.003 s (61.828 %) +Total time : 0.005 s + +Time for energy+gradient : 5.300 s +Time for complete geometry iter : 5.937 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.165667 0.081808 0.006387 + C -2.358548 1.002674 -0.884793 + C -0.878727 0.960229 -0.452006 + C -0.343526 -0.475331 -0.607283 + C 1.111651 -0.662356 -0.270374 + C 1.966964 0.264594 0.234224 + C 3.362264 0.002592 0.545202 + C 4.229050 0.914527 1.049222 + C -1.215269 -1.505776 0.197292 + C -2.619143 -1.047482 0.507326 + H -4.198158 0.360353 0.275905 + H -2.760924 2.035208 -0.873446 + H -2.431614 0.642202 -1.938002 + H -0.818233 1.250890 0.618695 + H -0.258022 1.661810 -1.044109 + H -0.442659 -0.737560 -1.687228 + H 1.504531 -1.684905 -0.451990 + H 1.602535 1.290343 0.430232 + H 3.714896 -1.027608 0.345261 + H 3.895558 1.946617 1.255166 + H 5.276523 0.654441 1.264919 + H -0.704807 -1.778880 1.147710 + H -1.261138 -2.465410 -0.365130 + H -3.207535 -1.682982 1.193476 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.982244 0.154595 0.012069 + 1 C 6.0000 0 12.011 -4.457011 1.894780 -1.672017 + 2 C 6.0000 0 12.011 -1.660553 1.814569 -0.854167 + 3 C 6.0000 0 12.011 -0.649171 -0.898245 -1.147599 + 4 C 6.0000 0 12.011 2.100717 -1.251671 -0.510932 + 5 C 6.0000 0 12.011 3.717024 0.500010 0.442619 + 6 C 6.0000 0 12.011 6.353758 0.004898 1.030282 + 7 C 6.0000 0 12.011 7.991745 1.728206 1.982743 + 8 C 6.0000 0 12.011 -2.296526 -2.845505 0.372828 + 9 C 6.0000 0 12.011 -4.949462 -1.979455 0.958708 + 10 H 1.0000 0 1.008 -7.933368 0.680968 0.521384 + 11 H 1.0000 0 1.008 -5.217390 3.845985 -1.650574 + 12 H 1.0000 0 1.008 -4.595085 1.213587 -3.662294 + 13 H 1.0000 0 1.008 -1.546236 2.363840 1.169165 + 14 H 1.0000 0 1.008 -0.487592 3.140365 -1.973080 + 15 H 1.0000 0 1.008 -0.836505 -1.393785 -3.188399 + 16 H 1.0000 0 1.008 2.843152 -3.184008 -0.854137 + 17 H 1.0000 0 1.008 3.028351 2.438396 0.813021 + 18 H 1.0000 0 1.008 7.020136 -1.941898 0.652449 + 19 H 1.0000 0 1.008 7.361537 3.678573 2.371920 + 20 H 1.0000 0 1.008 9.971183 1.236715 2.390351 + 21 H 1.0000 0 1.008 -1.331891 -3.361596 2.168857 + 22 H 1.0000 0 1.008 -2.383205 -4.658951 -0.689996 + 23 H 1.0000 0 1.008 -6.061362 -3.180375 2.255343 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.514475784427 0.00000000 0.00000000 + C 2 1 0 1.542393920837 109.23655661 0.00000000 + C 3 2 1 1.539929344035 109.31794037 61.05154294 + C 4 3 2 1.505333323398 115.41819132 177.75612653 + C 5 4 3 1.358460357153 127.37281094 4.78341868 + C 6 5 4 1.453345734722 124.12092422 179.45284242 + C 7 6 5 1.355352433450 124.90799898 180.02770120 + C 4 3 2 1.571335301992 111.52382667 304.07976032 + C 1 2 3 1.350898463848 120.72350291 327.36825837 + H 1 2 3 1.102843441632 119.28615962 145.10618624 + H 2 1 3 1.108223701604 111.53010882 235.92926468 + H 2 1 3 1.115583949356 108.91480895 118.46086875 + H 3 2 1 1.111100393046 108.38677072 302.61300878 + H 3 2 1 1.108185988782 111.71820495 183.01065047 + H 4 3 2 1.115738353895 106.60773115 60.52848830 + H 5 4 3 1.110380763370 114.82463810 184.00071424 + H 6 5 4 1.106069543717 119.41811865 359.50030567 + H 7 6 5 1.107085530563 115.77972950 0.00000000 + H 8 7 6 1.104010309759 120.34421071 0.00000000 + H 8 7 6 1.100622786224 121.50186420 179.96727498 + H 9 4 3 1.112857289829 110.10560805 258.37970206 + H 9 4 3 1.113247640904 109.23620022 144.98325479 + H 10 1 2 1.104928186963 119.71186995 177.16325966 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.861944469023 0.00000000 0.00000000 + C 2 1 0 2.914702101006 109.23655661 0.00000000 + C 3 2 1 2.910044725816 109.31794037 61.05154294 + C 4 3 2 2.844667721488 115.41819132 177.75612653 + C 5 4 3 2.567118038808 127.37281094 4.78341868 + C 6 5 4 2.746425416526 124.12092422 179.45284242 + C 7 6 5 2.561244914165 124.90799898 180.02770120 + C 4 3 2 2.969393385328 111.52382667 304.07976032 + C 1 2 3 2.552828131407 120.72350291 327.36825837 + H 1 2 3 2.084072073275 119.28615962 145.10618624 + H 2 1 3 2.094239291152 111.53010882 235.92926468 + H 2 1 3 2.108148143680 108.91480895 118.46086875 + H 3 2 1 2.099675450149 108.38677072 302.61300878 + H 3 2 1 2.094168024246 111.71820495 183.01065047 + H 4 3 2 2.108439925973 106.60773115 60.52848830 + H 5 4 3 2.098315547144 114.82463810 184.00071424 + H 6 5 4 2.090168522696 119.41811865 359.50030567 + H 7 6 5 2.092088459590 115.77972950 0.00000000 + H 8 7 6 2.086277134470 120.34421071 0.00000000 + H 8 7 6 2.079875642716 121.50186420 179.96727498 + H 9 4 3 2.102995503915 110.10560805 258.37970206 + H 9 4 3 2.103733160543 109.23620022 144.98325479 + H 10 1 2 2.088011671011 119.71186995 177.16325966 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4630 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11548 + la=0 lb=0: 1538 shell pairs + la=1 lb=0: 1750 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 499 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.53 + MB left = 4086.47 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.745998849958 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.263e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104778 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6196375585939791 0.00e+00 9.15e-04 7.64e-03 2.67e-02 0.700 0.1 + 2 -388.6213264276686346 -1.69e-03 8.48e-04 6.97e-03 2.07e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6226324143929673 -1.31e-03 6.61e-04 5.31e-03 1.50e-02 0.700 0.1 + 4 -388.6235605284218195 -9.28e-04 1.64e-03 1.26e-02 1.07e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6257397066786439 -2.18e-03 6.87e-05 2.99e-04 2.37e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6257414516472295 -1.74e-06 6.48e-05 3.78e-04 1.46e-04 0.1 + 7 -388.6257417626761139 -3.11e-07 3.08e-05 2.42e-04 6.60e-05 0.1 + 8 -388.6257418873765914 -1.25e-07 2.57e-05 1.95e-04 8.59e-05 0.1 + 9 -388.6257419056169624 -1.82e-08 1.83e-05 1.34e-04 8.95e-05 0.1 + 10 -388.6257419757371849 -7.01e-08 1.36e-05 7.79e-05 2.71e-05 0.1 + 11 -388.6257420002329468 -2.45e-08 6.75e-06 6.10e-05 3.14e-05 0.1 + 12 -388.6257419946597906 5.57e-09 6.18e-06 3.60e-05 3.30e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62574200791124 Eh -10575.04406 eV + +Components: +Nuclear Repulsion : 484.74599884995774 Eh 13190.60923 eV +Electronic Energy : -873.37174085786899 Eh -23765.65329 eV +One Electron Energy: -1483.68358092539665 Eh -40373.08276 eV +Two Electron Energy: 610.31184006752767 Eh 16607.42947 eV + +Virial components: +Potential Energy : -772.46343828597583 Eh -21019.79878 eV +Kinetic Energy : 383.83769627806464 Eh 10444.75472 eV +Virial Ratio : 2.01247414148291 + +DFT components: +N(Alpha) : 37.000052488400 electrons +N(Beta) : 37.000052488400 electrons +N(Total) : 74.000104976800 electrons +E(X) : -56.303870022868 Eh +E(C) : -2.425885393623 Eh +E(XC) : -58.729755416490 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.5732e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5951e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.1759e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3652e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2988e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7765e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023053021 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.648795029146 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000438297 0.000076930 0.000053983 + 2 C : -0.000272712 0.000309152 -0.000191951 + 3 C : -0.000052034 0.000348984 -0.000104773 + 4 C : 0.000041824 -0.000111873 -0.000159646 + 5 C : 0.000276293 -0.000204198 -0.000115576 + 6 C : 0.000348780 0.000074763 0.000041666 + 7 C : 0.000319303 -0.000014844 0.000068979 + 8 C : 0.000291687 0.000133931 0.000118705 + 9 C : -0.000092430 -0.000417658 0.000102518 + 10 C : -0.000365479 -0.000248600 0.000203290 + 11 H : -0.000118143 0.000018042 0.000025505 + 12 H : -0.000064828 0.000098814 -0.000034023 + 13 H : -0.000075843 0.000074815 -0.000078446 + 14 H : -0.000038823 0.000105855 0.000019141 + 15 H : -0.000008202 0.000127995 -0.000070631 + 16 H : 0.000038501 -0.000042134 -0.000092118 + 17 H : 0.000071257 -0.000076207 -0.000032226 + 18 H : 0.000087027 0.000046818 0.000026841 + 19 H : 0.000073974 -0.000008892 0.000015578 + 20 H : 0.000067885 0.000033853 0.000029342 + 21 H : 0.000054640 0.000015308 0.000020474 + 22 H : -0.000031258 -0.000122646 0.000080044 + 23 H : -0.000028772 -0.000149331 0.000003361 + 24 H : -0.000084349 -0.000068879 0.000069965 + +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 ... 0.0013008294 +RMS gradient ... 0.0001533042 +MAX gradient ... 0.0004382968 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.003161478 0.001205228 0.000606634 + 2 C : -0.002471030 0.003417164 -0.003358259 + 3 C : 0.003569849 0.006017379 0.000724684 + 4 C : 0.000868546 0.000496094 -0.001814331 + 5 C : -0.001549281 0.000677767 -0.000427047 + 6 C : 0.002999482 -0.000482714 0.000598456 + 7 C : -0.001762557 0.000643250 -0.000368340 + 8 C : 0.003120295 0.001535530 0.001302573 + 9 C : -0.000208593 -0.001663561 0.000298279 + 10 C : -0.000078826 -0.002387729 0.001327606 + 11 H : 0.000173130 0.000470883 0.000930138 + 12 H : -0.000021971 -0.000202931 -0.000901559 + 13 H : 0.000839423 -0.003199307 0.000705114 + 14 H : -0.001372847 -0.002660416 0.000488094 + 15 H : 0.000100207 -0.000536004 0.000173693 + 16 H : 0.001463038 0.000339939 0.000121402 + 17 H : 0.000469563 -0.001825395 -0.000536359 + 18 H : -0.000493222 0.000827698 0.000231382 + 19 H : -0.000322197 -0.000894063 -0.000350910 + 20 H : -0.001640111 0.000508699 -0.000298941 + 21 H : 0.000324089 -0.000913113 -0.000171399 + 22 H : -0.000294993 -0.001835455 -0.001023241 + 23 H : -0.000264926 0.000290451 0.000459415 + 24 H : -0.000285590 0.000170607 0.001282917 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001721463 -0.0001521179 -0.0002259623 + +Norm of the Cartesian gradient ... 0.0132958992 +RMS gradient ... 0.0015669367 +MAX gradient ... 0.0060173790 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.795 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.032 sec ( 4.1%) +RI-J Coulomb gradient .... 0.169 sec ( 21.2%) +XC gradient .... 0.553 sec ( 69.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.648795029 Eh +Current gradient norm .... 0.013295899 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 .... 0.919424654 +Lowest eigenvalues of augmented Hessian: + -0.002514224 0.012115322 0.013803459 0.016154923 0.019355730 +Length of the computed step .... 0.427730755 +The final length of the internal step .... 0.427730755 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0398860986 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0751734397 RMS(Int)= 1.0073146820 + Iter 5: RMS(Cart)= 0.0000001829 RMS(Int)= 0.0000001560 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001487105 +Previously predicted energy change .... -0.003181391 +Actually observed energy change .... -0.003810740 +Ratio of predicted to observed change .... 1.197822053 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0038107399 0.0000050000 NO + RMS gradient 0.0010195162 0.0001000000 NO + MAX gradient 0.0038184450 0.0003000000 NO + RMS step 0.0398860986 0.0020000000 NO + MAX step 0.1424086266 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0106 Max(Angles) 2.26 + Max(Dihed) 8.16 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) 1.5145 0.003017 -0.0062 1.5083 + 2. B(C 2,C 1) 1.5424 0.003619 -0.0106 1.5318 + 3. B(C 3,C 2) 1.5399 0.002145 -0.0035 1.5365 + 4. B(C 4,C 3) 1.5053 0.001090 -0.0035 1.5019 + 5. B(C 5,C 4) 1.3585 0.002592 -0.0022 1.3563 + 6. B(C 6,C 5) 1.4533 -0.000406 -0.0007 1.4527 + 7. B(C 7,C 6) 1.3554 0.002226 -0.0028 1.3525 + 8. B(C 8,C 3) 1.5713 0.003818 -0.0027 1.5686 + 9. B(C 9,C 8) 1.5090 0.001914 -0.0020 1.5070 + 10. B(C 9,C 0) 1.3509 0.003045 -0.0025 1.3484 + 11. B(H 10,C 0) 1.1028 0.000184 0.0002 1.1031 + 12. B(H 11,C 1) 1.1082 -0.000190 0.0012 1.1094 + 13. B(H 12,C 1) 1.1156 0.000310 0.0015 1.1171 + 14. B(H 13,C 2) 1.1111 -0.000298 0.0011 1.1122 + 15. B(H 14,C 2) 1.1082 -0.000378 0.0009 1.1091 + 16. B(H 15,C 3) 1.1157 -0.000327 0.0006 1.1164 + 17. B(H 16,C 4) 1.1104 0.001934 -0.0017 1.1086 + 18. B(H 17,C 5) 1.1061 0.000972 -0.0006 1.1054 + 19. B(H 18,C 6) 1.1071 0.000792 -0.0002 1.1069 + 20. B(H 19,C 7) 1.1040 0.000916 -0.0005 1.1035 + 21. B(H 20,C 7) 1.1006 0.000490 -0.0003 1.1003 + 22. B(H 21,C 8) 1.1129 -0.000560 0.0009 1.1138 + 23. B(H 22,C 8) 1.1132 -0.000469 0.0004 1.1136 + 24. B(H 23,C 9) 1.1049 0.000851 -0.0012 1.1037 + 25. A(C 9,C 0,H 10) 119.95 0.000013 -0.72 119.23 + 26. A(C 1,C 0,H 10) 119.29 0.000216 -0.67 118.62 + 27. A(C 1,C 0,C 9) 120.72 -0.000230 1.37 122.10 + 28. A(C 0,C 1,C 2) 109.24 0.000069 1.63 110.87 + 29. A(H 11,C 1,H 12) 106.67 0.001206 -2.26 104.42 + 30. A(C 0,C 1,H 11) 111.53 -0.000090 -0.65 110.88 + 31. A(C 0,C 1,H 12) 108.91 -0.000517 0.65 109.56 + 32. A(C 2,C 1,H 12) 108.59 -0.000556 0.42 109.01 + 33. A(C 2,C 1,H 11) 111.78 -0.000124 0.24 112.03 + 34. A(H 13,C 2,H 14) 108.59 0.000550 -1.24 107.35 + 35. A(C 3,C 2,H 14) 109.98 -0.000229 -0.66 109.32 + 36. A(C 1,C 2,H 14) 111.72 0.000693 -0.33 111.39 + 37. A(C 1,C 2,C 3) 109.32 -0.000618 1.34 110.66 + 38. A(C 3,C 2,H 13) 108.79 0.000166 0.14 108.93 + 39. A(C 1,C 2,H 13) 108.39 -0.000566 0.81 109.19 + 40. A(C 2,C 3,C 4) 115.42 0.000631 -0.18 115.24 + 41. A(C 2,C 3,H 15) 106.61 -0.000534 0.48 107.09 + 42. A(C 8,C 3,H 15) 106.99 0.001154 -0.78 106.21 + 43. A(C 4,C 3,C 8) 109.89 -0.000385 -0.45 109.44 + 44. A(C 2,C 3,C 8) 111.52 0.000107 0.46 111.98 + 45. A(C 4,C 3,H 15) 105.86 -0.000971 0.42 106.28 + 46. A(C 5,C 4,H 16) 117.80 -0.000058 -0.27 117.53 + 47. A(C 3,C 4,H 16) 114.82 -0.000636 -0.04 114.78 + 48. A(C 3,C 4,C 5) 127.37 0.000694 0.31 127.68 + 49. A(C 6,C 5,H 17) 116.46 -0.000214 -0.47 115.99 + 50. A(C 4,C 5,H 17) 119.42 -0.000543 0.44 119.86 + 51. A(C 4,C 5,C 6) 124.12 0.000757 0.03 124.15 + 52. A(C 5,C 6,H 18) 115.78 -0.000887 -0.16 115.62 + 53. A(C 5,C 6,C 7) 124.91 0.000455 0.64 125.55 + 54. A(C 7,C 6,H 18) 119.31 0.000432 -0.48 118.83 + 55. A(H 19,C 7,H 20) 118.15 0.001622 -1.40 116.75 + 56. A(C 6,C 7,H 20) 121.50 -0.000149 0.36 121.86 + 57. A(C 6,C 7,H 19) 120.34 -0.001473 1.05 121.39 + 58. A(H 21,C 8,H 22) 103.82 -0.000433 0.22 104.04 + 59. A(C 3,C 8,C 9) 114.97 0.000381 -0.25 114.72 + 60. A(C 9,C 8,H 22) 109.10 -0.000436 0.10 109.20 + 61. A(C 3,C 8,H 22) 109.24 0.000609 -0.29 108.95 + 62. A(C 9,C 8,H 21) 109.01 -0.000241 0.25 109.26 + 63. A(C 3,C 8,H 21) 110.11 0.000032 0.02 110.13 + 64. A(C 0,C 9,C 8) 123.65 -0.000353 0.19 123.84 + 65. A(C 8,C 9,H 23) 116.64 0.000404 -0.46 116.18 + 66. A(C 0,C 9,H 23) 119.71 -0.000050 0.27 119.99 + 67. D(H 11,C 1,C 0,C 9) -156.70 -0.000758 4.08 -152.63 + 68. D(H 12,C 1,C 0,C 9) 85.83 -0.001863 6.85 92.68 + 69. D(C 2,C 1,C 0,C 9) -32.63 -0.000930 5.15 -27.48 + 70. D(H 11,C 1,C 0,H 10) 21.04 -0.000808 4.08 25.12 + 71. D(C 2,C 1,C 0,H 10) 145.11 -0.000980 5.16 150.26 + 72. D(C 3,C 2,C 1,H 11) -175.03 0.000665 -4.47 -179.50 + 73. D(H 13,C 2,C 1,H 12) -176.05 0.002203 -8.16 -184.21 + 74. D(H 13,C 2,C 1,C 0) -57.39 0.001296 -6.32 -63.71 + 75. D(C 3,C 2,C 1,H 12) -57.61 0.001724 -6.86 -64.47 + 76. D(C 3,C 2,C 1,C 0) 61.05 0.000817 -5.03 56.03 + 77. D(H 13,C 2,C 1,H 11) 66.53 0.001144 -5.77 60.76 + 78. D(C 4,C 3,C 2,H 14) 54.76 -0.000117 0.23 54.99 + 79. D(C 8,C 3,C 2,C 1) -55.92 0.000280 -0.05 -55.97 + 80. D(C 4,C 3,C 2,C 1) 177.76 0.000190 0.28 178.04 + 81. D(C 4,C 3,C 2,H 13) -64.06 -0.000751 2.05 -62.01 + 82. D(C 8,C 3,C 2,H 14) -178.92 -0.000027 -0.11 -179.03 + 83. D(C 8,C 3,C 2,H 13) 62.27 -0.000661 1.71 63.98 + 84. D(H 16,C 4,C 3,C 8) 56.85 0.000089 -0.98 55.87 + 85. D(H 16,C 4,C 3,C 2) -176.00 0.000415 -0.88 -176.88 + 86. D(C 5,C 4,C 3,H 15) 122.43 -0.000540 0.34 122.77 + 87. D(C 5,C 4,C 3,C 8) -122.37 0.000105 -0.53 -122.89 + 88. D(C 5,C 4,C 3,C 2) 4.78 0.000431 -0.43 4.36 + 89. D(H 17,C 5,C 4,H 16) -179.70 0.000121 -0.02 -179.71 + 90. D(H 17,C 5,C 4,C 3) -0.50 0.000101 -0.48 -0.98 + 91. D(C 6,C 5,C 4,H 16) 0.26 0.000101 0.02 0.28 + 92. D(C 6,C 5,C 4,C 3) 179.45 0.000081 -0.44 179.01 + 93. D(H 18,C 6,C 5,H 17) 179.97 0.000002 -0.03 179.94 + 94. D(H 18,C 6,C 5,C 4) 0.01 0.000021 -0.07 -0.06 + 95. D(C 7,C 6,C 5,H 17) -0.02 0.000000 -0.03 -0.05 + 96. D(C 7,C 6,C 5,C 4) -179.97 0.000019 -0.07 -180.04 + 97. D(H 19,C 7,C 6,C 5) -0.01 0.000010 -0.02 -0.03 + 98. D(H 20,C 7,C 6,H 18) -0.02 -0.000001 0.00 -0.02 + 99. D(H 20,C 7,C 6,C 5) 179.97 0.000000 0.00 179.97 + 100. D(H 19,C 7,C 6,H 18) -179.99 0.000008 -0.02 -180.01 + 101. D(H 21,C 8,C 3,H 15) 142.16 -0.000889 3.69 145.85 + 102. D(H 21,C 8,C 3,C 4) 27.68 -0.000175 3.81 31.49 + 103. D(H 21,C 8,C 3,C 2) -101.62 -0.000793 4.05 -97.57 + 104. D(C 9,C 8,C 3,H 15) -94.25 -0.000900 3.84 -90.41 + 105. D(C 9,C 8,C 3,C 4) 151.27 -0.000186 3.97 155.24 + 106. D(C 9,C 8,C 3,C 2) 21.97 -0.000803 4.21 26.17 + 107. D(H 23,C 9,C 8,H 21) -47.28 0.001085 -4.96 -52.24 + 108. D(H 23,C 9,C 8,C 3) -171.45 0.000956 -5.01 -176.45 + 109. D(C 0,C 9,C 8,H 22) -115.23 0.000356 -4.02 -119.25 + 110. D(C 0,C 9,C 8,H 21) 132.03 0.001218 -4.46 127.57 + 111. D(C 0,C 9,C 8,C 3) 7.86 0.001089 -4.50 3.36 + 112. D(H 23,C 9,C 0,H 10) -0.56 0.000119 -0.19 -0.75 + 113. D(H 23,C 9,C 0,C 1) 177.16 0.000073 -0.18 176.98 + 114. D(C 8,C 9,C 0,H 10) -179.85 -0.000021 -0.69 -180.54 + 115. D(C 8,C 9,C 0,C 1) -2.12 -0.000067 -0.68 -2.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.944 %) +Internal coordinates : 0.000 s ( 1.349 %) +B/P matrices and projection : 0.002 s (45.976 %) +Hessian update/contruction : 0.000 s ( 4.879 %) +Making the step : 0.001 s (15.805 %) +Converting the step to Cartesian: 0.000 s ( 2.293 %) +Storing new data : 0.000 s ( 0.585 %) +Checking convergence : 0.000 s ( 0.540 %) +Final printing : 0.001 s (27.630 %) +Total time : 0.004 s + +Time for energy+gradient : 5.159 s +Time for complete geometry iter : 5.813 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.173262 0.048299 -0.043927 + C -2.355562 1.025334 -0.851011 + C -0.881133 0.958023 -0.443223 + C -0.350694 -0.477141 -0.586199 + C 1.102953 -0.658944 -0.255288 + C 1.966080 0.270005 0.225901 + C 3.359171 0.003679 0.539932 + C 4.243776 0.907391 1.019648 + C -1.208384 -1.501707 0.235783 + C -2.636631 -1.079024 0.465665 + H -4.230375 0.285567 0.163409 + H -2.767018 2.052200 -0.766976 + H -2.443518 0.779318 -1.937093 + H -0.780769 1.275893 0.617886 + H -0.258366 1.643168 -1.053796 + H -0.465132 -0.764511 -1.658851 + H 1.490419 -1.685704 -0.412511 + H 1.619228 1.304798 0.401635 + H 3.699746 -1.034486 0.362772 + H 3.949758 1.953524 1.211563 + H 5.288254 0.638539 1.237583 + H -0.722708 -1.709664 1.216270 + H -1.196341 -2.485594 -0.285696 + H -3.249490 -1.748961 1.093179 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.996596 0.091272 -0.083011 + 1 C 6.0000 0 12.011 -4.451366 1.937600 -1.608179 + 2 C 6.0000 0 12.011 -1.665101 1.810401 -0.837570 + 3 C 6.0000 0 12.011 -0.662715 -0.901666 -1.107755 + 4 C 6.0000 0 12.011 2.084278 -1.245224 -0.482424 + 5 C 6.0000 0 12.011 3.715353 0.510236 0.426891 + 6 C 6.0000 0 12.011 6.347913 0.006952 1.020324 + 7 C 6.0000 0 12.011 8.019574 1.714720 1.926856 + 8 C 6.0000 0 12.011 -2.283515 -2.837815 0.445566 + 9 C 6.0000 0 12.011 -4.982510 -2.039061 0.879979 + 10 H 1.0000 0 1.008 -7.994250 0.539643 0.308798 + 11 H 1.0000 0 1.008 -5.228905 3.878096 -1.449374 + 12 H 1.0000 0 1.008 -4.617580 1.472698 -3.660575 + 13 H 1.0000 0 1.008 -1.475440 2.411088 1.167636 + 14 H 1.0000 0 1.008 -0.488242 3.105137 -1.991387 + 15 H 1.0000 0 1.008 -0.878972 -1.444716 -3.134775 + 16 H 1.0000 0 1.008 2.816484 -3.185519 -0.779532 + 17 H 1.0000 0 1.008 3.059898 2.465710 0.758981 + 18 H 1.0000 0 1.008 6.991506 -1.954895 0.685539 + 19 H 1.0000 0 1.008 7.463962 3.691625 2.289523 + 20 H 1.0000 0 1.008 9.993351 1.206664 2.338693 + 21 H 1.0000 0 1.008 -1.365721 -3.230796 2.298417 + 22 H 1.0000 0 1.008 -2.260757 -4.697092 -0.539887 + 23 H 1.0000 0 1.008 -6.140647 -3.305058 2.065809 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.508182667975 0.00000000 0.00000000 + C 2 1 0 1.531261228129 110.55244132 0.00000000 + C 3 2 1 1.536718779187 110.40421721 56.02187531 + C 4 3 2 1.501879405331 115.25467420 178.11258549 + C 5 4 3 1.356273610852 127.67764527 4.32533269 + C 6 5 4 1.452669187266 124.15405851 179.01106285 + C 7 6 5 1.352533993901 125.54807552 179.96216515 + C 4 3 2 1.568764890767 111.86830954 304.13182920 + C 1 2 3 1.348523753552 121.87230867 332.59317707 + H 1 2 3 1.103073724922 118.73940207 150.32958724 + H 2 1 3 1.109419905792 110.97755448 234.85317786 + H 2 1 3 1.117064147986 109.56838129 120.11297947 + H 3 2 1 1.112234898325 109.17121124 296.29243501 + H 3 2 1 1.109081725311 111.52523793 177.85005730 + H 4 3 2 1.116360743284 107.12263596 60.14305288 + H 5 4 3 1.108641527934 114.78004441 183.09118371 + H 6 5 4 1.105433880777 119.85970604 359.02081808 + H 7 6 5 1.106870582990 115.62176021 359.94568736 + H 8 7 6 1.103481765685 121.38982363 359.97414685 + H 8 7 6 1.100323173343 121.85908859 179.96782202 + H 9 4 3 1.113768738313 110.16957066 262.44332594 + H 9 4 3 1.113606567389 109.01101341 148.87296532 + H 10 1 2 1.103714785309 120.08624974 177.02260060 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.850052202400 0.00000000 0.00000000 + C 2 1 0 2.893664360655 110.55244132 0.00000000 + C 3 2 1 2.903977637518 110.40421721 56.02187531 + C 4 3 2 2.838140762252 115.25467420 178.11258549 + C 5 4 3 2.562985687174 127.67764527 4.32533269 + C 6 5 4 2.745146927119 124.15405851 179.01106285 + C 7 6 5 2.555918835292 125.54807552 179.96216515 + C 4 3 2 2.964536012060 111.86830954 304.13182920 + C 1 2 3 2.548340579301 121.87230867 332.59317707 + H 1 2 3 2.084507245626 118.73940207 150.32958724 + H 2 1 3 2.096499789468 110.97755448 234.85317786 + H 2 1 3 2.110945313715 109.56838129 120.11297947 + H 3 2 1 2.101819354425 109.17121124 296.29243501 + H 3 2 1 2.095860720975 111.52523793 177.85005730 + H 4 3 2 2.109616071467 107.12263596 60.14305288 + H 5 4 3 2.095028868488 114.78004441 183.09118371 + H 6 5 4 2.088967293826 119.85970604 359.02081808 + H 7 6 5 2.091682267544 115.62176021 359.94568736 + H 8 7 6 2.085278330921 121.38982363 359.97414685 + H 8 7 6 2.079309456426 121.85908859 179.96782202 + H 9 4 3 2.104717891934 110.16957066 262.44332594 + H 9 4 3 2.104411433302 109.01101341 148.87296532 + H 10 1 2 2.085718674194 120.08624974 177.02260060 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4627 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11544 + la=0 lb=0: 1536 shell pairs + la=1 lb=0: 1748 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 499 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.53 + MB left = 4086.47 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.995789127052 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.983e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104780 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6215836573730371 0.00e+00 8.77e-04 8.01e-03 2.90e-02 0.700 0.2 + 2 -388.6232408862155694 -1.66e-03 8.21e-04 7.29e-03 2.25e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6245340352957669 -1.29e-03 6.44e-04 5.53e-03 1.63e-02 0.700 0.1 + 4 -388.6254563059277984 -9.22e-04 1.60e-03 1.32e-02 1.16e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6276212339858489 -2.16e-03 7.14e-05 3.74e-04 2.72e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6276232956885792 -2.06e-06 6.84e-05 4.37e-04 1.68e-04 0.1 + 7 -388.6276237852499094 -4.90e-07 2.93e-05 1.95e-04 5.03e-05 0.1 + 8 -388.6276237747620712 1.05e-08 2.18e-05 1.58e-04 8.10e-05 0.1 + 9 -388.6276238772108513 -1.02e-07 1.81e-05 1.45e-04 5.28e-05 0.1 + 10 -388.6276238369375164 4.03e-08 1.32e-05 8.30e-05 4.79e-05 0.1 + 11 -388.6276239107651804 -7.38e-08 5.59e-06 5.61e-05 1.52e-05 0.1 + 12 -388.6276239010169888 9.75e-09 4.11e-06 3.57e-05 3.43e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62762391100051 Eh -10575.09527 eV + +Components: +Nuclear Repulsion : 484.99578912705198 Eh 13197.40637 eV +Electronic Energy : -873.62341303805249 Eh -23772.50164 eV +One Electron Energy: -1484.16136459174118 Eh -40386.08392 eV +Two Electron Energy: 610.53795155368869 Eh 16613.58228 eV + +Virial components: +Potential Energy : -772.51389959771791 Eh -21021.17190 eV +Kinetic Energy : 383.88627568671740 Eh 10446.07663 eV +Virial Ratio : 2.01235091881261 + +DFT components: +N(Alpha) : 37.000043086296 electrons +N(Beta) : 37.000043086296 electrons +N(Total) : 74.000086172593 electrons +E(X) : -56.316314108361 Eh +E(C) : -2.426728751730 Eh +E(XC) : -58.743042860091 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.7482e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5687e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1130e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7167e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.4332e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.8746e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023045291 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.650669202131 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000441545 0.000069203 0.000040468 + 2 C : -0.000274596 0.000319347 -0.000185158 + 3 C : -0.000048904 0.000350335 -0.000103101 + 4 C : 0.000041803 -0.000113188 -0.000152423 + 5 C : 0.000271738 -0.000202666 -0.000111225 + 6 C : 0.000346339 0.000075760 0.000037458 + 7 C : 0.000320413 -0.000015466 0.000067833 + 8 C : 0.000295088 0.000132702 0.000114801 + 9 C : -0.000088823 -0.000416508 0.000113363 + 10 C : -0.000367357 -0.000257853 0.000191871 + 11 H : -0.000118633 0.000015142 0.000020255 + 12 H : -0.000064652 0.000099631 -0.000029372 + 13 H : -0.000073981 0.000077660 -0.000079139 + 14 H : -0.000035579 0.000109536 0.000021759 + 15 H : -0.000008662 0.000125795 -0.000071105 + 16 H : 0.000037301 -0.000043695 -0.000089492 + 17 H : 0.000070457 -0.000076128 -0.000030960 + 18 H : 0.000086916 0.000047135 0.000025137 + 19 H : 0.000074376 -0.000008660 0.000015626 + 20 H : 0.000067882 0.000033893 0.000028180 + 21 H : 0.000054982 0.000015065 0.000019952 + 22 H : -0.000032199 -0.000119346 0.000084369 + 23 H : -0.000027231 -0.000146882 0.000006560 + 24 H : -0.000085132 -0.000070810 0.000064342 + +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 ... 0.0013006215 +RMS gradient ... 0.0001532797 +MAX gradient ... 0.0004415451 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000404992 0.000317318 -0.001135642 + 2 C : 0.001170271 0.001079839 0.002790596 + 3 C : -0.001394771 0.002525439 -0.001308278 + 4 C : 0.002261370 0.002895335 -0.001554395 + 5 C : -0.001893446 0.001710875 0.000170072 + 6 C : 0.001353253 -0.003264530 -0.000449993 + 7 C : -0.001280120 0.003552279 0.000573750 + 8 C : 0.000383640 -0.001717890 -0.000345025 + 9 C : -0.000910039 -0.002433433 0.000634251 + 10 C : -0.002486641 -0.000245325 0.001372693 + 11 H : 0.000159098 0.000101144 0.000990256 + 12 H : -0.001124303 -0.000542762 -0.002648490 + 13 H : 0.000366610 -0.000381409 -0.000271368 + 14 H : -0.000076327 -0.000967038 0.000322593 + 15 H : 0.000678177 -0.000649849 0.000300049 + 16 H : 0.001061604 -0.000661821 0.000196161 + 17 H : 0.000177622 -0.000753517 -0.000177756 + 18 H : 0.000398137 0.000588113 0.000342180 + 19 H : -0.000261636 -0.000529132 -0.000210305 + 20 H : 0.000319473 0.000404749 0.000194296 + 21 H : 0.000147488 0.000518134 0.000174894 + 22 H : 0.000050027 -0.001725879 -0.000747813 + 23 H : -0.000213030 0.000172790 -0.000068056 + 24 H : 0.000708554 0.000006570 0.000855329 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002699646 -0.0000523090 -0.0001511861 + +Norm of the Cartesian gradient ... 0.0105274939 +RMS gradient ... 0.0012406771 +MAX gradient ... 0.0035522785 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.829 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.5%) +RI-J Coulomb gradient .... 0.210 sec ( 25.3%) +XC gradient .... 0.536 sec ( 64.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.650669202 Eh +Current gradient norm .... 0.010527494 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 .... 0.898744518 +Lowest eigenvalues of augmented Hessian: + -0.001790820 0.006566045 0.013798998 0.016154990 0.020736740 +Length of the computed step .... 0.487872439 +The final length of the internal step .... 0.487872439 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0454943396 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0922983422 RMS(Int)= 0.8172112925 + Iter 5: RMS(Cart)= 0.0000003796 RMS(Int)= 0.0000002597 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001108535 +Previously predicted energy change .... -0.001487105 +Actually observed energy change .... -0.001874173 +Ratio of predicted to observed change .... 1.260282698 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0018741730 0.0000050000 NO + RMS gradient 0.0007154823 0.0001000000 NO + MAX gradient 0.0036973941 0.0003000000 NO + RMS step 0.0454943396 0.0020000000 NO + MAX step 0.1283732433 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0091 Max(Angles) 1.20 + Max(Dihed) 7.36 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 0.001036 -0.0043 1.5039 + 2. B(C 2,C 1) 1.5313 -0.000117 -0.0053 1.5259 + 3. B(C 3,C 2) 1.5367 0.000650 -0.0036 1.5332 + 4. B(C 4,C 3) 1.5019 -0.000638 -0.0010 1.5008 + 5. B(C 5,C 4) 1.3563 0.000470 -0.0017 1.3546 + 6. B(C 6,C 5) 1.4527 -0.000988 0.0010 1.4537 + 7. B(C 7,C 6) 1.3525 0.000035 -0.0017 1.3509 + 8. B(C 8,C 3) 1.5688 0.003697 -0.0091 1.5597 + 9. B(C 9,C 8) 1.5071 0.001166 -0.0032 1.5039 + 10. B(C 9,C 0) 1.3485 0.000803 -0.0017 1.3468 + 11. B(H 10,C 0) 1.1031 0.000055 0.0001 1.1031 + 12. B(H 11,C 1) 1.1094 -0.000285 0.0014 1.1108 + 13. B(H 12,C 1) 1.1171 0.000315 0.0003 1.1174 + 14. B(H 13,C 2) 1.1122 0.000028 0.0006 1.1129 + 15. B(H 14,C 2) 1.1091 -0.000188 0.0009 1.1100 + 16. B(H 15,C 3) 1.1164 -0.000126 0.0006 1.1170 + 17. B(H 16,C 4) 1.1086 0.000784 -0.0023 1.1063 + 18. B(H 17,C 5) 1.1054 0.000481 -0.0012 1.1042 + 19. B(H 18,C 6) 1.1069 0.000449 -0.0009 1.1059 + 20. B(H 19,C 7) 1.1035 0.000333 -0.0009 1.1026 + 21. B(H 20,C 7) 1.1003 0.000048 -0.0002 1.1001 + 22. B(H 21,C 8) 1.1138 -0.000317 0.0012 1.1150 + 23. B(H 22,C 8) 1.1136 -0.000120 0.0004 1.1140 + 24. B(H 23,C 9) 1.1037 0.000089 -0.0008 1.1029 + 25. A(C 9,C 0,H 10) 119.35 -0.000943 -0.35 119.00 + 26. A(C 1,C 0,H 10) 118.74 -0.000117 -0.53 118.21 + 27. A(C 1,C 0,C 9) 121.87 0.001062 0.89 122.77 + 28. A(C 0,C 1,C 2) 110.55 0.000025 1.20 111.76 + 29. A(H 11,C 1,H 12) 104.38 -0.000673 -1.13 103.25 + 30. A(C 0,C 1,H 11) 110.98 -0.000113 -0.65 110.33 + 31. A(C 0,C 1,H 12) 109.57 0.000134 0.45 110.02 + 32. A(C 2,C 1,H 12) 108.97 -0.000380 0.49 109.46 + 33. A(C 2,C 1,H 11) 112.19 0.000953 -0.49 111.70 + 34. A(H 13,C 2,H 14) 107.34 0.000218 -0.92 106.42 + 35. A(C 3,C 2,H 14) 109.38 -0.000968 -0.24 109.15 + 36. A(C 1,C 2,H 14) 111.53 0.001099 -0.60 110.92 + 37. A(C 1,C 2,C 3) 110.40 -0.000299 0.94 111.35 + 38. A(C 3,C 2,H 13) 108.94 -0.000045 0.21 109.15 + 39. A(C 1,C 2,H 13) 109.17 -0.000007 0.55 109.73 + 40. A(C 2,C 3,C 4) 115.25 0.000437 -0.24 115.02 + 41. A(C 2,C 3,H 15) 107.12 -0.000030 0.30 107.42 + 42. A(C 8,C 3,H 15) 106.22 0.000168 -0.42 105.79 + 43. A(C 4,C 3,C 8) 109.55 -0.000663 -0.02 109.54 + 44. A(C 2,C 3,C 8) 111.87 0.000462 -0.10 111.77 + 45. A(C 4,C 3,H 15) 106.25 -0.000417 0.47 106.71 + 46. A(C 5,C 4,H 16) 117.53 -0.000516 -0.07 117.46 + 47. A(C 3,C 4,H 16) 114.78 -0.000757 0.13 114.91 + 48. A(C 3,C 4,C 5) 127.68 0.001273 -0.07 127.61 + 49. A(C 6,C 5,H 17) 115.99 -0.001191 -0.04 115.94 + 50. A(C 4,C 5,H 17) 119.86 0.000107 0.24 120.09 + 51. A(C 4,C 5,C 6) 124.15 0.001084 -0.19 123.96 + 52. A(C 5,C 6,H 18) 115.62 -0.001515 0.21 115.83 + 53. A(C 5,C 6,C 7) 125.55 0.002116 -0.02 125.53 + 54. A(C 7,C 6,H 18) 118.83 -0.000601 -0.20 118.63 + 55. A(H 19,C 7,H 20) 116.75 -0.000697 -0.69 116.06 + 56. A(C 6,C 7,H 20) 121.86 0.000477 0.11 121.96 + 57. A(C 6,C 7,H 19) 121.39 0.000220 0.58 121.97 + 58. A(H 21,C 8,H 22) 104.04 -0.000099 0.15 104.19 + 59. A(C 3,C 8,C 9) 114.51 -0.000478 -0.26 114.25 + 60. A(C 9,C 8,H 22) 109.24 -0.000223 0.16 109.40 + 61. A(C 3,C 8,H 22) 109.01 0.000449 -0.19 108.82 + 62. A(C 9,C 8,H 21) 109.35 0.000040 0.24 109.59 + 63. A(C 3,C 8,H 21) 110.17 0.000343 -0.05 110.12 + 64. A(C 0,C 9,C 8) 123.64 -0.000832 0.32 123.96 + 65. A(C 8,C 9,H 23) 116.28 -0.000260 -0.24 116.04 + 66. A(C 0,C 9,H 23) 120.09 0.001093 -0.08 120.00 + 67. D(H 11,C 1,C 0,C 9) -152.55 -0.001658 5.63 -146.93 + 68. D(H 12,C 1,C 0,C 9) 92.71 -0.000857 7.10 99.81 + 69. D(C 2,C 1,C 0,C 9) -27.41 -0.000488 5.50 -21.91 + 70. D(H 11,C 1,C 0,H 10) 25.18 -0.001624 6.05 31.23 + 71. D(C 2,C 1,C 0,H 10) 150.33 -0.000454 5.91 156.24 + 72. D(C 3,C 2,C 1,H 11) -179.52 0.000761 -4.80 -184.32 + 73. D(H 13,C 2,C 1,H 12) 175.82 0.000494 -7.36 168.47 + 74. D(H 13,C 2,C 1,C 0) -63.71 0.000433 -5.81 -69.52 + 75. D(C 3,C 2,C 1,H 12) -64.45 0.000251 -6.19 -70.64 + 76. D(C 3,C 2,C 1,C 0) 56.02 0.000190 -4.65 51.37 + 77. D(H 13,C 2,C 1,H 11) 60.75 0.001004 -5.96 54.79 + 78. D(C 4,C 3,C 2,H 14) 55.03 -0.000126 -0.69 54.34 + 79. D(C 8,C 3,C 2,C 1) -55.87 0.000254 -1.28 -57.15 + 80. D(C 4,C 3,C 2,C 1) 178.11 0.000404 -0.99 177.12 + 81. D(C 4,C 3,C 2,H 13) -62.02 0.000185 0.38 -61.64 + 82. D(C 8,C 3,C 2,H 14) -178.95 -0.000276 -0.98 -179.93 + 83. D(C 8,C 3,C 2,H 13) 64.00 0.000035 0.09 64.09 + 84. D(H 16,C 4,C 3,C 8) 55.89 -0.000128 -0.74 55.15 + 85. D(H 16,C 4,C 3,C 2) -176.91 0.000283 -1.09 -178.00 + 86. D(C 5,C 4,C 3,H 15) 122.78 0.000198 -0.30 122.49 + 87. D(C 5,C 4,C 3,C 8) -122.87 -0.000143 -0.52 -123.39 + 88. D(C 5,C 4,C 3,C 2) 4.33 0.000268 -0.86 3.47 + 89. D(H 17,C 5,C 4,H 16) -179.72 0.000053 -0.13 -179.84 + 90. D(H 17,C 5,C 4,C 3) -0.98 0.000066 -0.36 -1.34 + 91. D(C 6,C 5,C 4,H 16) 0.27 0.000018 -0.02 0.25 + 92. D(C 6,C 5,C 4,C 3) 179.01 0.000031 -0.25 178.76 + 93. D(H 18,C 6,C 5,H 17) 179.94 -0.000010 0.01 179.94 + 94. D(H 18,C 6,C 5,C 4) -0.05 0.000024 -0.10 -0.16 + 95. D(C 7,C 6,C 5,H 17) -0.05 -0.000011 0.01 -0.04 + 96. D(C 7,C 6,C 5,C 4) 179.96 0.000023 -0.10 179.86 + 97. D(H 19,C 7,C 6,C 5) -0.03 0.000005 -0.02 -0.04 + 98. D(H 20,C 7,C 6,H 18) -0.02 0.000000 -0.00 -0.02 + 99. D(H 20,C 7,C 6,C 5) 179.97 0.000001 -0.00 179.96 + 100. D(H 19,C 7,C 6,H 18) 179.99 0.000004 -0.02 179.98 + 101. D(H 21,C 8,C 3,H 15) 145.88 -0.001044 5.80 151.69 + 102. D(H 21,C 8,C 3,C 4) 31.52 -0.000328 5.43 36.95 + 103. D(H 21,C 8,C 3,C 2) -97.56 -0.000738 5.85 -91.71 + 104. D(C 9,C 8,C 3,H 15) -90.38 -0.001075 5.88 -84.49 + 105. D(C 9,C 8,C 3,C 4) 155.26 -0.000358 5.51 160.77 + 106. D(C 9,C 8,C 3,C 2) 26.18 -0.000768 5.92 32.11 + 107. D(H 23,C 9,C 8,H 21) -52.21 0.000791 -6.26 -58.47 + 108. D(H 23,C 9,C 8,C 3) -176.39 0.000656 -6.18 -182.57 + 109. D(C 0,C 9,C 8,H 22) -119.19 0.000721 -5.44 -124.64 + 110. D(C 0,C 9,C 8,H 21) 127.55 0.000935 -5.83 121.72 + 111. D(C 0,C 9,C 8,C 3) 3.37 0.000800 -5.75 -2.38 + 112. D(H 23,C 9,C 0,H 10) -0.70 -0.000137 -0.29 -0.99 + 113. D(H 23,C 9,C 0,C 1) 177.02 -0.000084 0.14 177.16 + 114. D(C 8,C 9,C 0,H 10) 179.55 -0.000282 -0.73 178.82 + 115. D(C 8,C 9,C 0,C 1) -2.73 -0.000229 -0.31 -3.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.366 %) +Internal coordinates : 0.000 s ( 0.448 %) +B/P matrices and projection : 0.003 s (58.425 %) +Hessian update/contruction : 0.000 s ( 5.718 %) +Making the step : 0.001 s (14.632 %) +Converting the step to Cartesian: 0.000 s ( 1.689 %) +Storing new data : 0.000 s ( 0.427 %) +Checking convergence : 0.000 s ( 0.448 %) +Final printing : 0.001 s (17.786 %) +Total time : 0.005 s + +Time for energy+gradient : 5.670 s +Time for complete geometry iter : 6.325 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.183369 0.014419 -0.114693 + C -2.346612 1.047173 -0.818285 + C -0.879812 0.951768 -0.409457 + C -0.358116 -0.482943 -0.551943 + C 1.097609 -0.664439 -0.235014 + C 1.968172 0.270031 0.216323 + C 3.363035 -0.000559 0.523331 + C 4.258328 0.906117 0.971914 + C -1.206807 -1.488148 0.285828 + C -2.657858 -1.111275 0.405688 + H -4.263307 0.206648 0.002248 + H -2.758153 2.064336 -0.645519 + H -2.433662 0.921076 -1.925139 + H -0.762315 1.280143 0.647362 + H -0.250851 1.631553 -1.021302 + H -0.494403 -0.784680 -1.618726 + H 1.479337 -1.693848 -0.371257 + H 1.632733 1.310752 0.370354 + H 3.696823 -1.043612 0.369374 + H 3.985299 1.960417 1.144202 + H 5.302906 0.636071 1.186739 + H -0.765267 -1.610756 1.302281 + H -1.123152 -2.500253 -0.172004 + H -3.300557 -1.819992 0.954352 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.015695 0.027248 -0.216739 + 1 C 6.0000 0 12.011 -4.434454 1.978871 -1.546335 + 2 C 6.0000 0 12.011 -1.662605 1.798582 -0.773761 + 3 C 6.0000 0 12.011 -0.676741 -0.912630 -1.043021 + 4 C 6.0000 0 12.011 2.074180 -1.255608 -0.444112 + 5 C 6.0000 0 12.011 3.719307 0.510284 0.408790 + 6 C 6.0000 0 12.011 6.355215 -0.001057 0.988952 + 7 C 6.0000 0 12.011 8.047073 1.712313 1.836650 + 8 C 6.0000 0 12.011 -2.280534 -2.812192 0.540137 + 9 C 6.0000 0 12.011 -5.022624 -2.100005 0.766638 + 10 H 1.0000 0 1.008 -8.056482 0.390509 0.004247 + 11 H 1.0000 0 1.008 -5.212154 3.901029 -1.219853 + 12 H 1.0000 0 1.008 -4.598955 1.740582 -3.637985 + 13 H 1.0000 0 1.008 -1.440566 2.419119 1.223336 + 14 H 1.0000 0 1.008 -0.474040 3.083189 -1.929980 + 15 H 1.0000 0 1.008 -0.934287 -1.482831 -3.058948 + 16 H 1.0000 0 1.008 2.795542 -3.200909 -0.701574 + 17 H 1.0000 0 1.008 3.085418 2.476962 0.699867 + 18 H 1.0000 0 1.008 6.985984 -1.972141 0.698016 + 19 H 1.0000 0 1.008 7.531123 3.704651 2.162229 + 20 H 1.0000 0 1.008 10.021040 1.202000 2.242611 + 21 H 1.0000 0 1.008 -1.446146 -3.043887 2.460955 + 22 H 1.0000 0 1.008 -2.122449 -4.724793 -0.325040 + 23 H 1.0000 0 1.008 -6.237149 -3.439287 1.803464 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503923415491 0.00000000 0.00000000 + C 2 1 0 1.525694631550 111.50612927 0.00000000 + C 3 2 1 1.533253519016 111.14512422 51.34373379 + C 4 3 2 1.500839054844 115.05957425 177.18220105 + C 5 4 3 1.354555333318 127.61185825 3.41412102 + C 6 5 4 1.453655606493 123.96280553 178.76342639 + C 7 6 5 1.350865341455 125.53115847 179.86330293 + C 4 3 2 1.559671269695 111.59293501 302.94786994 + C 1 2 3 1.346901477905 122.52022477 338.11785530 + H 1 2 3 1.103128757679 118.33435309 156.27127584 + H 2 1 3 1.110780812159 110.48280140 234.98734256 + H 2 1 3 1.117408923905 110.03419282 121.66588265 + H 3 2 1 1.112879389457 109.72566741 290.49519519 + H 3 2 1 1.109979313731 111.02439494 173.12064711 + H 4 3 2 1.116980173096 107.45841952 58.52368770 + H 5 4 3 1.106328020163 114.90950023 181.95536376 + H 6 5 4 1.104239947932 120.09486722 358.66146401 + H 7 6 5 1.105928039561 115.83437688 359.84450311 + H 8 7 6 1.102622739360 121.97466444 359.95669065 + H 8 7 6 1.100099252076 121.96459113 179.96478317 + H 9 4 3 1.114974003070 110.18593734 268.29715184 + H 9 4 3 1.113985879053 108.90092089 154.60524188 + H 10 1 2 1.102893972886 120.12585444 177.17502538 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842003381670 0.00000000 0.00000000 + C 2 1 0 2.883145017624 111.50612927 0.00000000 + C 3 2 1 2.897429244812 111.14512422 51.34373379 + C 4 3 2 2.836174784748 115.05957425 177.18220105 + C 5 4 3 2.559738613213 127.61185825 3.41412102 + C 6 5 4 2.747010989311 123.96280553 178.76342639 + C 7 6 5 2.552765539155 125.53115847 179.86330293 + C 4 3 2 2.947351558668 111.59293501 302.94786994 + C 1 2 3 2.545274922615 122.52022477 338.11785530 + H 1 2 3 2.084611242467 118.33435309 156.27127584 + H 2 1 3 2.099071529795 110.48280140 234.98734256 + H 2 1 3 2.111596845779 110.03419282 121.66588265 + H 3 2 1 2.103037266159 109.72566741 290.49519519 + H 3 2 1 2.097556917269 111.02439494 173.12064711 + H 4 3 2 2.110786624171 107.45841952 58.52368770 + H 5 4 3 2.090656972391 114.90950023 181.95536376 + H 6 5 4 2.086711087727 120.09486722 358.66146401 + H 7 6 5 2.089901118594 115.83437688 359.84450311 + H 8 7 6 2.083655006424 121.97466444 359.95669065 + H 8 7 6 2.078886306555 121.96459113 179.96478317 + H 9 4 3 2.106995512243 110.18593734 268.29715184 + H 9 4 3 2.105128228465 108.90092089 154.60524188 + H 10 1 2 2.084167563508 120.12585444 177.17502538 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4620 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11535 + la=0 lb=0: 1536 shell pairs + la=1 lb=0: 1742 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 499 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.442692937326 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.716e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104769 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6203975842027489 0.00e+00 1.02e-03 8.57e-03 3.25e-02 0.700 0.1 + 2 -388.6227515111873458 -2.35e-03 9.58e-04 7.78e-03 2.52e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6245924808541190 -1.84e-03 7.54e-04 5.88e-03 1.83e-02 0.700 0.1 + 4 -388.6259067917305288 -1.31e-03 1.88e-03 1.41e-02 1.30e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6289910184911491 -3.08e-03 8.47e-05 4.86e-04 3.54e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6289940299791965 -3.01e-06 8.17e-05 5.76e-04 2.08e-04 0.1 + 7 -388.6289948430425625 -8.13e-07 2.32e-05 1.89e-04 2.48e-05 0.1 + 8 -388.6289947988242943 4.42e-08 1.57e-05 9.56e-05 4.54e-05 0.1 + 9 -388.6289948989603431 -1.00e-07 9.43e-06 9.82e-05 2.02e-05 0.1 + 10 -388.6289948685629838 3.04e-08 6.76e-06 6.59e-05 4.05e-05 0.1 + 11 -388.6289949021754069 -3.36e-08 2.73e-06 4.31e-05 6.28e-06 0.1 + 12 -388.6289948991956749 2.98e-09 1.98e-06 3.00e-05 1.51e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62899490243404 Eh -10575.13258 eV + +Components: +Nuclear Repulsion : 485.44269293732606 Eh 13209.56724 eV +Electronic Energy : -874.07168783976010 Eh -23784.69982 eV +One Electron Energy: -1485.04057737567314 Eh -40410.00852 eV +Two Electron Energy: 610.96888953591304 Eh 16625.30870 eV + +Virial components: +Potential Energy : -772.56092929527949 Eh -21022.45165 eV +Kinetic Energy : 383.93193439284539 Eh 10447.31907 eV +Virial Ratio : 2.01223409695528 + +DFT components: +N(Alpha) : 37.000032501380 electrons +N(Beta) : 37.000032501380 electrons +N(Total) : 74.000065002761 electrons +E(X) : -56.327794912407 Eh +E(C) : -2.427687579455 Eh +E(XC) : -58.755482491862 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.9797e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9998e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9819e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5443e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5056e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6764e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023062965 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652057867210 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000443441 0.000061032 0.000020653 + 2 C : -0.000273683 0.000329022 -0.000178388 + 3 C : -0.000046590 0.000349802 -0.000093760 + 4 C : 0.000040757 -0.000114815 -0.000141704 + 5 C : 0.000266832 -0.000203970 -0.000105974 + 6 C : 0.000344604 0.000075552 0.000031789 + 7 C : 0.000322270 -0.000016734 0.000064890 + 8 C : 0.000298591 0.000133188 0.000109015 + 9 C : -0.000087444 -0.000410613 0.000127528 + 10 C : -0.000368276 -0.000265767 0.000173653 + 11 H : -0.000119661 0.000012055 0.000012477 + 12 H : -0.000064439 0.000101065 -0.000024970 + 13 H : -0.000071753 0.000080828 -0.000079158 + 14 H : -0.000033489 0.000111294 0.000026174 + 15 H : -0.000008926 0.000124664 -0.000069262 + 16 H : 0.000035162 -0.000044748 -0.000085123 + 17 H : 0.000069926 -0.000076894 -0.000029927 + 18 H : 0.000087182 0.000047051 0.000022778 + 19 H : 0.000074703 -0.000008753 0.000015140 + 20 H : 0.000068496 0.000034177 0.000026671 + 21 H : 0.000055398 0.000015122 0.000019046 + 22 H : -0.000033603 -0.000114768 0.000089978 + 23 H : -0.000025604 -0.000144200 0.000011391 + 24 H : -0.000087011 -0.000073592 0.000057082 + +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 ... 0.0012963801 +RMS gradient ... 0.0001527799 +MAX gradient ... 0.0004434408 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002283207 -0.000082232 -0.001155914 + 2 C : 0.003023005 -0.001688491 0.004813445 + 3 C : -0.004260328 -0.000758183 -0.001177076 + 4 C : 0.001612117 0.003084924 -0.001069701 + 5 C : -0.000738011 0.001569306 0.000683139 + 6 C : -0.000844533 -0.003189315 -0.000827240 + 7 C : 0.000028776 0.003295142 0.000830162 + 8 C : -0.001756407 -0.002827315 -0.001126266 + 9 C : -0.001735079 -0.000799233 0.000196646 + 10 C : -0.002269007 0.001404082 0.000561691 + 11 H : 0.000131664 -0.000174810 0.000755450 + 12 H : -0.001279771 -0.000262713 -0.003066932 + 13 H : 0.000127646 0.001435408 -0.000428424 + 14 H : 0.000664373 0.000374099 0.000058082 + 15 H : 0.000908065 -0.000541176 0.000193080 + 16 H : 0.000580387 -0.001120690 0.000247008 + 17 H : -0.000142351 0.000596145 0.000086515 + 18 H : 0.000699314 0.000038705 0.000146012 + 19 H : -0.000059365 0.000073979 0.000003640 + 20 H : 0.001443726 0.000003709 0.000369712 + 21 H : -0.000052269 0.001165962 0.000257343 + 22 H : 0.000325047 -0.001607174 -0.000337158 + 23 H : 0.000074515 0.000003361 -0.000497872 + 24 H : 0.001235279 0.000006507 0.000484659 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002405706 -0.0001467173 -0.0001305069 + +Norm of the Cartesian gradient ... 0.0123248641 +RMS gradient ... 0.0014524992 +MAX gradient ... 0.0048134447 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.824 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 5.4%) +RI-J Coulomb gradient .... 0.211 sec ( 25.6%) +XC gradient .... 0.526 sec ( 63.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652057867 Eh +Current gradient norm .... 0.012324864 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 .... 0.886276374 +Lowest eigenvalues of augmented Hessian: + -0.001441233 0.004023049 0.013803003 0.016156049 0.021772478 +Length of the computed step .... 0.522587285 +The final length of the internal step .... 0.522587285 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0487315156 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1028476402 RMS(Int)= 0.8280799087 + Iter 5: RMS(Cart)= 0.0000006989 RMS(Int)= 0.0000004359 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000917415 +Previously predicted energy change .... -0.001108535 +Actually observed energy change .... -0.001388665 +Ratio of predicted to observed change .... 1.252702723 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013886651 0.0000050000 NO + RMS gradient 0.0007314274 0.0001000000 NO + MAX gradient 0.0026461378 0.0003000000 NO + RMS step 0.0487315156 0.0020000000 NO + MAX step 0.1288063193 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0108 Max(Angles) 0.97 + Max(Dihed) 7.38 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) 1.5039 -0.000635 -0.0015 1.5024 + 2. B(C 2,C 1) 1.5257 -0.002646 0.0011 1.5268 + 3. B(C 3,C 2) 1.5333 -0.000977 -0.0018 1.5314 + 4. B(C 4,C 3) 1.5008 -0.001379 0.0009 1.5017 + 5. B(C 5,C 4) 1.3546 -0.001455 -0.0003 1.3542 + 6. B(C 6,C 5) 1.4537 -0.000628 0.0014 1.4550 + 7. B(C 7,C 6) 1.3509 -0.001520 -0.0001 1.3508 + 8. B(C 8,C 3) 1.5597 0.001419 -0.0108 1.5489 + 9. B(C 9,C 8) 1.5040 -0.000496 -0.0019 1.5021 + 10. B(C 9,C 0) 1.3469 -0.001122 -0.0002 1.3467 + 11. B(H 10,C 0) 1.1031 -0.000079 0.0000 1.1032 + 12. B(H 11,C 1) 1.1108 -0.000242 0.0013 1.1121 + 13. B(H 12,C 1) 1.1174 0.000248 -0.0006 1.1168 + 14. B(H 13,C 2) 1.1129 0.000239 0.0001 1.1130 + 15. B(H 14,C 2) 1.1100 0.000075 0.0005 1.1105 + 16. B(H 15,C 3) 1.1170 -0.000003 0.0006 1.1176 + 17. B(H 16,C 4) 1.1063 -0.000615 -0.0012 1.1051 + 18. B(H 17,C 5) 1.1042 -0.000155 -0.0009 1.1034 + 19. B(H 18,C 6) 1.1059 -0.000089 -0.0009 1.1051 + 20. B(H 19,C 7) 1.1026 -0.000296 -0.0005 1.1021 + 21. B(H 20,C 7) 1.1001 -0.000286 0.0000 1.1001 + 22. B(H 21,C 8) 1.1150 -0.000004 0.0010 1.1160 + 23. B(H 22,C 8) 1.1140 0.000210 0.0000 1.1140 + 24. B(H 23,C 9) 1.1029 -0.000482 -0.0001 1.1028 + 25. A(C 9,C 0,H 10) 119.12 -0.001059 -0.02 119.10 + 26. A(C 1,C 0,H 10) 118.33 -0.000034 -0.40 117.93 + 27. A(C 1,C 0,C 9) 122.52 0.001097 0.44 122.96 + 28. A(C 0,C 1,C 2) 111.51 -0.000174 0.81 112.32 + 29. A(H 11,C 1,H 12) 103.21 -0.001581 -0.06 103.15 + 30. A(C 0,C 1,H 11) 110.48 0.000009 -0.54 109.94 + 31. A(C 0,C 1,H 12) 110.03 0.000677 0.11 110.15 + 32. A(C 2,C 1,H 12) 109.47 -0.000232 0.55 110.01 + 33. A(C 2,C 1,H 11) 111.83 0.001217 -0.97 110.85 + 34. A(H 13,C 2,H 14) 106.43 -0.000021 -0.48 105.95 + 35. A(C 3,C 2,H 14) 109.21 -0.001307 0.27 109.48 + 36. A(C 1,C 2,H 14) 111.02 0.000960 -0.70 110.32 + 37. A(C 1,C 2,C 3) 111.15 -0.000039 0.47 111.62 + 38. A(C 3,C 2,H 13) 109.17 0.000042 0.09 109.26 + 39. A(C 1,C 2,H 13) 109.73 0.000350 0.27 110.00 + 40. A(C 2,C 3,C 4) 115.06 -0.000092 -0.10 114.95 + 41. A(C 2,C 3,H 15) 107.46 0.000379 0.09 107.55 + 42. A(C 8,C 3,H 15) 105.81 -0.000483 -0.07 105.74 + 43. A(C 4,C 3,C 8) 109.66 -0.000400 0.30 109.96 + 44. A(C 2,C 3,C 8) 111.59 0.000462 -0.60 110.99 + 45. A(C 4,C 3,H 15) 106.70 0.000101 0.43 107.13 + 46. A(C 5,C 4,H 16) 117.46 -0.000505 0.07 117.54 + 47. A(C 3,C 4,H 16) 114.91 -0.000355 0.19 115.10 + 48. A(C 3,C 4,C 5) 127.61 0.000862 -0.26 127.35 + 49. A(C 6,C 5,H 17) 115.94 -0.001013 0.20 116.14 + 50. A(C 4,C 5,H 17) 120.09 0.000441 0.05 120.15 + 51. A(C 4,C 5,C 6) 123.96 0.000572 -0.25 123.71 + 52. A(C 5,C 6,H 18) 115.83 -0.001030 0.37 116.21 + 53. A(C 5,C 6,C 7) 125.53 0.001986 -0.42 125.11 + 54. A(C 7,C 6,H 18) 118.63 -0.000956 0.05 118.68 + 55. A(H 19,C 7,H 20) 116.06 -0.001819 -0.04 116.02 + 56. A(C 6,C 7,H 20) 121.96 0.000594 -0.08 121.88 + 57. A(C 6,C 7,H 19) 121.97 0.001225 0.12 122.09 + 58. A(H 21,C 8,H 22) 104.18 0.000029 0.13 104.31 + 59. A(C 3,C 8,C 9) 113.97 -0.000761 -0.41 113.56 + 60. A(C 9,C 8,H 22) 109.44 0.000129 0.21 109.65 + 61. A(C 3,C 8,H 22) 108.90 0.000035 0.06 108.96 + 62. A(C 9,C 8,H 21) 109.69 0.000148 0.21 109.90 + 63. A(C 3,C 8,H 21) 110.19 0.000490 -0.15 110.03 + 64. A(C 0,C 9,C 8) 123.72 -0.000580 0.22 123.94 + 65. A(C 8,C 9,H 23) 116.16 -0.000804 0.08 116.24 + 66. A(C 0,C 9,H 23) 120.13 0.001384 -0.31 119.82 + 67. D(H 11,C 1,C 0,C 9) -146.89 -0.001710 6.29 -140.61 + 68. D(H 12,C 1,C 0,C 9) 99.78 -0.000193 6.63 106.41 + 69. D(C 2,C 1,C 0,C 9) -21.88 -0.000247 5.28 -16.60 + 70. D(H 11,C 1,C 0,H 10) 31.26 -0.001556 6.96 38.22 + 71. D(C 2,C 1,C 0,H 10) 156.27 -0.000093 5.96 162.23 + 72. D(C 3,C 2,C 1,H 11) 175.60 0.000893 -4.84 170.77 + 73. D(H 13,C 2,C 1,H 12) 168.50 -0.000742 -5.82 162.69 + 74. D(H 13,C 2,C 1,C 0) -69.50 -0.000161 -4.78 -74.28 + 75. D(C 3,C 2,C 1,H 12) -70.65 -0.000482 -5.16 -75.81 + 76. D(C 3,C 2,C 1,C 0) 51.34 0.000099 -4.12 47.22 + 77. D(H 13,C 2,C 1,H 11) 54.76 0.000633 -5.50 49.26 + 78. D(C 4,C 3,C 2,H 14) 54.35 -0.000117 -1.49 52.86 + 79. D(C 8,C 3,C 2,C 1) -57.05 -0.000057 -2.11 -59.16 + 80. D(C 4,C 3,C 2,C 1) 177.18 0.000172 -1.91 175.27 + 81. D(C 4,C 3,C 2,H 13) -61.64 0.000612 -1.16 -62.80 + 82. D(C 8,C 3,C 2,H 14) -179.88 -0.000346 -1.69 -181.57 + 83. D(C 8,C 3,C 2,H 13) 64.12 0.000383 -1.35 62.77 + 84. D(H 16,C 4,C 3,C 8) 55.20 -0.000159 -0.33 54.87 + 85. D(H 16,C 4,C 3,C 2) -178.04 0.000057 -0.98 -179.02 + 86. D(C 5,C 4,C 3,H 15) 122.50 0.000492 -0.54 121.96 + 87. D(C 5,C 4,C 3,C 8) -123.34 -0.000216 -0.24 -123.58 + 88. D(C 5,C 4,C 3,C 2) 3.41 0.000000 -0.89 2.53 + 89. D(H 17,C 5,C 4,H 16) -179.85 -0.000076 -0.01 -179.86 + 90. D(H 17,C 5,C 4,C 3) -1.34 -0.000016 -0.10 -1.44 + 91. D(C 6,C 5,C 4,H 16) 0.25 -0.000066 0.02 0.27 + 92. D(C 6,C 5,C 4,C 3) 178.76 -0.000005 -0.07 178.69 + 93. D(H 18,C 6,C 5,H 17) 179.94 -0.000002 0.03 179.97 + 94. D(H 18,C 6,C 5,C 4) -0.16 -0.000011 0.01 -0.15 + 95. D(C 7,C 6,C 5,H 17) -0.04 -0.000011 0.06 0.03 + 96. D(C 7,C 6,C 5,C 4) 179.86 -0.000020 0.05 179.91 + 97. D(H 19,C 7,C 6,C 5) -0.04 -0.000005 -0.01 -0.05 + 98. D(H 20,C 7,C 6,H 18) -0.02 -0.000004 0.01 -0.00 + 99. D(H 20,C 7,C 6,C 5) 179.96 0.000006 -0.02 179.94 + 100. D(H 19,C 7,C 6,H 18) 179.98 -0.000015 0.03 180.01 + 101. D(H 21,C 8,C 3,H 15) 151.72 -0.000954 7.38 159.10 + 102. D(H 21,C 8,C 3,C 4) 36.99 -0.000627 6.75 43.74 + 103. D(H 21,C 8,C 3,C 2) -91.70 -0.000546 7.12 -84.58 + 104. D(C 9,C 8,C 3,H 15) -84.48 -0.000938 7.23 -77.24 + 105. D(C 9,C 8,C 3,C 4) 160.80 -0.000612 6.60 167.40 + 106. D(C 9,C 8,C 3,C 2) 32.10 -0.000531 6.98 39.08 + 107. D(H 23,C 9,C 8,H 21) -58.47 0.000590 -7.02 -65.48 + 108. D(H 23,C 9,C 8,C 3) 177.46 0.000387 -6.68 170.78 + 109. D(C 0,C 9,C 8,H 22) -124.57 0.000920 -6.50 -131.07 + 110. D(C 0,C 9,C 8,H 21) 121.70 0.000735 -6.88 114.83 + 111. D(C 0,C 9,C 8,C 3) -2.37 0.000531 -6.54 -8.91 + 112. D(H 23,C 9,C 0,H 10) -0.96 -0.000205 -0.37 -1.34 + 113. D(H 23,C 9,C 0,C 1) 177.18 -0.000030 0.30 177.48 + 114. D(C 8,C 9,C 0,H 10) 178.86 -0.000358 -0.53 178.32 + 115. D(C 8,C 9,C 0,C 1) -3.00 -0.000184 0.14 -2.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.025 %) +Internal coordinates : 0.000 s ( 0.683 %) +B/P matrices and projection : 0.002 s (49.795 %) +Hessian update/contruction : 0.001 s (12.938 %) +Making the step : 0.001 s (19.180 %) +Converting the step to Cartesian: 0.000 s ( 2.323 %) +Storing new data : 0.000 s ( 0.456 %) +Checking convergence : 0.000 s ( 0.569 %) +Final printing : 0.001 s (13.007 %) +Total time : 0.004 s + +Time for energy+gradient : 5.396 s +Time for complete geometry iter : 6.034 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.192642 -0.019828 -0.198666 + C -2.338499 1.065534 -0.790711 + C -0.878091 0.947270 -0.361372 + C -0.365000 -0.487847 -0.510187 + C 1.095343 -0.674323 -0.214046 + C 1.974852 0.265575 0.206710 + C 3.373735 -0.009894 0.497210 + C 4.274998 0.904915 0.916138 + C -1.209648 -1.464697 0.344460 + C -2.676862 -1.143526 0.335465 + H -4.285802 0.128012 -0.188883 + H -2.751182 2.063411 -0.524882 + H -2.412720 1.049115 -1.904892 + H -0.764647 1.270931 0.697458 + H -0.241866 1.632782 -0.960083 + H -0.526967 -0.795885 -1.572204 + H 1.470340 -1.706645 -0.336397 + H 1.645965 1.309563 0.345697 + H 3.704210 -1.055252 0.358819 + H 4.006572 1.962317 1.072714 + H 5.322123 0.637245 1.121527 + H -0.829477 -1.484237 1.393537 + H -1.050142 -2.503241 -0.025685 + H -3.344593 -1.891296 0.794931 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.033218 -0.037469 -0.375425 + 1 C 6.0000 0 12.011 -4.419123 2.013568 -1.494227 + 2 C 6.0000 0 12.011 -1.659352 1.790081 -0.682895 + 3 C 6.0000 0 12.011 -0.689751 -0.921898 -0.964114 + 4 C 6.0000 0 12.011 2.069898 -1.274287 -0.404489 + 5 C 6.0000 0 12.011 3.731929 0.501864 0.390625 + 6 C 6.0000 0 12.011 6.375435 -0.018697 0.939590 + 7 C 6.0000 0 12.011 8.078575 1.710041 1.731250 + 8 C 6.0000 0 12.011 -2.285904 -2.767876 0.650935 + 9 C 6.0000 0 12.011 -5.058535 -2.160952 0.633936 + 10 H 1.0000 0 1.008 -8.098991 0.241907 -0.356937 + 11 H 1.0000 0 1.008 -5.198981 3.899281 -0.991884 + 12 H 1.0000 0 1.008 -4.559380 1.982540 -3.599724 + 13 H 1.0000 0 1.008 -1.444973 2.401711 1.318004 + 14 H 1.0000 0 1.008 -0.457060 3.085511 -1.814294 + 15 H 1.0000 0 1.008 -0.995823 -1.504005 -2.971035 + 16 H 1.0000 0 1.008 2.778540 -3.225091 -0.635698 + 17 H 1.0000 0 1.008 3.110424 2.474716 0.653273 + 18 H 1.0000 0 1.008 6.999942 -1.994137 0.678069 + 19 H 1.0000 0 1.008 7.571323 3.708242 2.027136 + 20 H 1.0000 0 1.008 10.057356 1.204219 2.119378 + 21 H 1.0000 0 1.008 -1.567483 -2.804802 2.633404 + 22 H 1.0000 0 1.008 -1.984480 -4.730439 -0.048537 + 23 H 1.0000 0 1.008 -6.320365 -3.574031 1.502202 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502693526428 0.00000000 0.00000000 + C 2 1 0 1.526796755573 112.14516817 0.00000000 + C 3 2 1 1.531329604966 111.45424276 47.17123121 + C 4 3 2 1.501690896336 115.02716445 175.32762248 + C 5 4 3 1.354245262075 127.34769245 2.45985629 + C 6 5 4 1.455042013155 123.71170450 178.68917219 + C 7 6 5 1.350796263991 125.11088727 179.90668746 + C 4 3 2 1.548575582370 110.78022591 300.94320189 + C 1 2 3 1.346856820976 122.76393906 343.40734582 + H 1 2 3 1.103154912492 118.03141367 162.23396260 + H 2 1 3 1.112083213470 110.05940757 235.99907808 + H 2 1 3 1.116771047506 110.16220295 122.94981847 + H 3 2 1 1.112990131339 110.02856375 285.73158515 + H 3 2 1 1.110478994797 110.40115945 169.12479285 + H 4 3 2 1.117587137785 107.58373912 56.08880518 + H 5 4 3 1.105115459476 115.09688738 180.91464772 + H 6 5 4 1.103356500000 120.14872470 358.56425231 + H 7 6 5 1.105051712126 116.20639602 359.85274247 + H 8 7 6 1.102119843837 122.09450104 359.95155395 + H 8 7 6 1.100138154854 121.88272059 179.94289208 + H 9 4 3 1.116008618409 110.12283153 275.41605642 + H 9 4 3 1.114012218630 109.06263093 161.51256429 + H 10 1 2 1.102784968754 119.93914927 177.47719943 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839679228165 0.00000000 0.00000000 + C 2 1 0 2.885227730193 112.14516817 0.00000000 + C 3 2 1 2.893793574152 111.45424276 47.17123121 + C 4 3 2 2.837784531879 115.02716445 175.32762248 + C 5 4 3 2.559152663482 127.34769245 2.45985629 + C 6 5 4 2.749630918212 123.71170450 178.68917219 + C 7 6 5 2.552635001667 125.11088727 179.90668746 + C 4 3 2 2.926383748357 110.78022591 300.94320189 + C 1 2 3 2.545190533248 122.76393906 343.40734582 + H 1 2 3 2.084660667900 118.03141367 162.23396260 + H 2 1 3 2.101532711590 110.05940757 235.99907808 + H 2 1 3 2.110391434080 110.16220295 122.94981847 + H 3 2 1 2.103246537987 110.02856375 285.73158515 + H 3 2 1 2.098501177638 110.40115945 169.12479285 + H 4 3 2 2.111933621207 107.58373912 56.08880518 + H 5 4 3 2.088365564773 115.09688738 180.91464772 + H 6 5 4 2.085041613081 120.14872470 358.56425231 + H 7 6 5 2.088245099740 116.20639602 359.85274247 + H 8 7 6 2.082704671612 122.09450104 359.95155395 + H 8 7 6 2.078959822152 121.88272059 179.94289208 + H 9 4 3 2.108950651889 110.12283153 275.41605642 + H 9 4 3 2.105178003053 109.06263093 161.51256429 + H 10 1 2 2.083961575550 119.93914927 177.47719943 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4615 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11535 + la=0 lb=0: 1535 shell pairs + la=1 lb=0: 1741 shell pairs + la=1 lb=1: 514 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.726424108580 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.612e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104757 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6197772379296680 0.00e+00 1.09e-03 8.41e-03 3.22e-02 0.700 0.2 + 2 -388.6225809374288360 -2.80e-03 1.03e-03 8.17e-03 2.50e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6247725706352298 -2.19e-03 8.10e-04 6.46e-03 1.81e-02 0.700 0.1 + 4 -388.6263371684516983 -1.56e-03 2.02e-03 1.60e-02 1.29e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6300078885073503 -3.67e-03 9.21e-05 5.67e-04 4.04e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6300114450854721 -3.56e-06 8.90e-05 6.58e-04 2.27e-04 0.1 + 7 -388.6300124431093650 -9.98e-07 1.67e-05 1.40e-04 1.66e-05 0.1 + 8 -388.6300124090142276 3.41e-08 1.06e-05 1.24e-04 3.26e-05 0.1 + 9 -388.6300124708571389 -6.18e-08 7.71e-06 7.40e-05 1.87e-05 0.1 + 10 -388.6300124561986991 1.47e-08 5.58e-06 4.73e-05 4.27e-05 0.1 + 11 -388.6300124744515756 -1.83e-08 2.02e-06 2.42e-05 3.50e-06 0.1 + 12 -388.6300124752972920 -8.46e-10 1.38e-06 1.81e-05 8.98e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.63001247687538 Eh -10575.16027 eV + +Components: +Nuclear Repulsion : 485.72642410858003 Eh 13217.28795 eV +Electronic Energy : -874.35643658545541 Eh -23792.44822 eV +One Electron Energy: -1485.60493087048735 Eh -40425.36535 eV +Two Electron Energy: 611.24849428503194 Eh 16632.91713 eV + +Virial components: +Potential Energy : -772.58057766505567 Eh -21022.98631 eV +Kinetic Energy : 383.95056518818029 Eh 10447.82604 eV +Virial Ratio : 2.01218762964029 + +DFT components: +N(Alpha) : 37.000038798064 electrons +N(Beta) : 37.000038798064 electrons +N(Total) : 74.000077596128 electrons +E(X) : -56.332562466784 Eh +E(C) : -2.428207059605 Eh +E(XC) : -58.760769526389 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.4572e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8137e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3778e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.0379e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.9774e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2173e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023084096 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653096572553 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000443399 0.000052061 -0.000003364 + 2 C : -0.000271081 0.000336564 -0.000172285 + 3 C : -0.000045667 0.000348476 -0.000079156 + 4 C : 0.000038892 -0.000115722 -0.000128743 + 5 C : 0.000262790 -0.000207036 -0.000101122 + 6 C : 0.000344132 0.000073958 0.000025391 + 7 C : 0.000323668 -0.000018414 0.000060152 + 8 C : 0.000301337 0.000134206 0.000102363 + 9 C : -0.000087738 -0.000400106 0.000144619 + 10 C : -0.000367525 -0.000272868 0.000151676 + 11 H : -0.000120703 0.000008861 0.000003098 + 12 H : -0.000064530 0.000102662 -0.000021313 + 13 H : -0.000069602 0.000083910 -0.000078685 + 14 H : -0.000032386 0.000111763 0.000031505 + 15 H : -0.000009169 0.000124976 -0.000065786 + 16 H : 0.000032199 -0.000044907 -0.000079359 + 17 H : 0.000069598 -0.000078208 -0.000029453 + 18 H : 0.000087796 0.000046630 0.000020264 + 19 H : 0.000074818 -0.000009118 0.000014091 + 20 H : 0.000069358 0.000034447 0.000025061 + 21 H : 0.000055819 0.000015271 0.000017929 + 22 H : -0.000035312 -0.000108857 0.000096147 + 23 H : -0.000024073 -0.000141559 0.000018005 + 24 H : -0.000089223 -0.000076992 0.000048965 + +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 ... 0.0012894339 +RMS gradient ... 0.0001519612 +MAX gradient ... 0.0004433988 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001860519 0.000075983 -0.000485518 + 2 C : 0.002787656 -0.003272465 0.003201878 + 3 C : -0.004218772 -0.002707935 0.000302406 + 4 C : -0.000313992 0.001502310 -0.000430483 + 5 C : 0.000606449 0.000489181 0.000707343 + 6 C : -0.002104225 -0.001145646 -0.000684308 + 7 C : 0.000975136 0.001079246 0.000543017 + 8 C : -0.002609225 -0.002167513 -0.001119707 + 9 C : -0.001660737 0.001648095 -0.000586064 + 10 C : -0.000346832 0.001880874 -0.000334749 + 11 H : 0.000096278 -0.000281995 0.000356752 + 12 H : -0.000705978 0.000215136 -0.002208926 + 13 H : -0.000113058 0.001994802 -0.000136818 + 14 H : 0.000913667 0.001106030 -0.000130308 + 15 H : 0.000776625 -0.000233547 0.000088558 + 16 H : 0.000101539 -0.000956373 0.000152034 + 17 H : -0.000240123 0.001231894 0.000217435 + 18 H : 0.000562279 -0.000370509 -0.000053681 + 19 H : 0.000164283 0.000499916 0.000165746 + 20 H : 0.001651796 -0.000220872 0.000362273 + 21 H : -0.000121996 0.001086347 0.000200977 + 22 H : 0.000328882 -0.001306036 0.000121154 + 23 H : 0.000408238 -0.000127172 -0.000556599 + 24 H : 0.001201592 -0.000019750 0.000307587 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001509941 -0.0001922360 -0.0002063873 + +Norm of the Cartesian gradient ... 0.0107702895 +RMS gradient ... 0.0012692908 +MAX gradient ... 0.0042187717 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.982 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 4.5%) +RI-J Coulomb gradient .... 0.175 sec ( 17.8%) +XC gradient .... 0.721 sec ( 73.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653096573 Eh +Current gradient norm .... 0.010770289 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 .... 0.948238176 +Lowest eigenvalues of augmented Hessian: + -0.000627111 0.003184298 0.013813515 0.016155836 0.021344151 +Length of the computed step .... 0.334894778 +The final length of the internal step .... 0.334894778 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0312290991 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0665420786 RMS(Int)= 0.5866522759 + Iter 5: RMS(Cart)= 0.0000000600 RMS(Int)= 0.0000000409 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000348722 +Previously predicted energy change .... -0.000917415 +Actually observed energy change .... -0.001038705 +Ratio of predicted to observed change .... 1.132209088 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010387053 0.0000050000 NO + RMS gradient 0.0007189325 0.0001000000 NO + MAX gradient 0.0027937435 0.0003000000 NO + RMS step 0.0312290991 0.0020000000 NO + MAX step 0.0932400274 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0048 Max(Angles) 0.80 + Max(Dihed) 5.34 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) 1.5027 -0.001377 0.0014 1.5041 + 2. B(C 2,C 1) 1.5268 -0.002794 0.0048 1.5316 + 3. B(C 3,C 2) 1.5313 -0.001781 0.0010 1.5323 + 4. B(C 4,C 3) 1.5017 -0.001081 0.0013 1.5030 + 5. B(C 5,C 4) 1.3542 -0.002001 0.0010 1.3552 + 6. B(C 6,C 5) 1.4550 0.000033 0.0005 1.4555 + 7. B(C 7,C 6) 1.3508 -0.001773 0.0011 1.3519 + 8. B(C 8,C 3) 1.5486 -0.001521 -0.0046 1.5440 + 9. B(C 9,C 8) 1.5020 -0.001809 0.0010 1.5030 + 10. B(C 9,C 0) 1.3469 -0.001581 0.0009 1.3477 + 11. B(H 10,C 0) 1.1032 -0.000130 0.0000 1.1032 + 12. B(H 11,C 1) 1.1121 -0.000072 0.0006 1.1126 + 13. B(H 12,C 1) 1.1168 0.000111 -0.0009 1.1158 + 14. B(H 13,C 2) 1.1130 0.000293 -0.0003 1.1126 + 15. B(H 14,C 2) 1.1105 0.000251 -0.0002 1.1103 + 16. B(H 15,C 3) 1.1176 0.000105 0.0002 1.1178 + 17. B(H 16,C 4) 1.1051 -0.001257 0.0005 1.1056 + 18. B(H 17,C 5) 1.1034 -0.000524 0.0000 1.1034 + 19. B(H 18,C 6) 1.1051 -0.000446 -0.0001 1.1049 + 20. B(H 19,C 7) 1.1021 -0.000562 0.0001 1.1023 + 21. B(H 20,C 7) 1.1001 -0.000344 0.0002 1.1003 + 22. B(H 21,C 8) 1.1160 0.000247 0.0002 1.1162 + 23. B(H 22,C 8) 1.1140 0.000364 -0.0004 1.1136 + 24. B(H 23,C 9) 1.1028 -0.000585 0.0004 1.1032 + 25. A(C 9,C 0,H 10) 119.19 -0.000506 0.14 119.33 + 26. A(C 1,C 0,H 10) 118.03 0.000320 -0.23 117.80 + 27. A(C 1,C 0,C 9) 122.76 0.000190 0.11 122.87 + 28. A(C 0,C 1,C 2) 112.15 -0.000363 0.34 112.49 + 29. A(H 11,C 1,H 12) 103.12 -0.001575 0.69 103.81 + 30. A(C 0,C 1,H 11) 110.06 0.000241 -0.32 109.74 + 31. A(C 0,C 1,H 12) 110.16 0.000806 -0.25 109.91 + 32. A(C 2,C 1,H 12) 110.06 0.000074 0.31 110.37 + 33. A(C 2,C 1,H 11) 110.93 0.000748 -0.80 110.13 + 34. A(H 13,C 2,H 14) 105.96 -0.000209 0.07 106.03 + 35. A(C 3,C 2,H 14) 109.52 -0.001093 0.53 110.05 + 36. A(C 1,C 2,H 14) 110.40 0.000428 -0.41 109.99 + 37. A(C 1,C 2,C 3) 111.45 0.000103 0.00 111.46 + 38. A(C 3,C 2,H 13) 109.32 0.000194 -0.15 109.17 + 39. A(C 1,C 2,H 13) 110.03 0.000554 -0.09 109.94 + 40. A(C 2,C 3,C 4) 115.03 -0.000470 0.11 115.14 + 41. A(C 2,C 3,H 15) 107.58 0.000529 -0.13 107.46 + 42. A(C 8,C 3,H 15) 105.76 -0.000626 0.16 105.91 + 43. A(C 4,C 3,C 8) 110.07 -0.000061 0.34 110.41 + 44. A(C 2,C 3,C 8) 110.78 0.000244 -0.62 110.16 + 45. A(C 4,C 3,H 15) 107.10 0.000385 0.17 107.27 + 46. A(C 5,C 4,H 16) 117.54 -0.000209 0.11 117.65 + 47. A(C 3,C 4,H 16) 115.10 0.000222 0.07 115.17 + 48. A(C 3,C 4,C 5) 127.35 -0.000011 -0.18 127.17 + 49. A(C 6,C 5,H 17) 116.14 -0.000298 0.18 116.32 + 50. A(C 4,C 5,H 17) 120.15 0.000558 -0.10 120.05 + 51. A(C 4,C 5,C 6) 123.71 -0.000260 -0.09 123.63 + 52. A(C 5,C 6,H 18) 116.21 -0.000050 0.21 116.41 + 53. A(C 5,C 6,C 7) 125.11 0.000781 -0.38 124.74 + 54. A(C 7,C 6,H 18) 118.68 -0.000732 0.17 118.85 + 55. A(H 19,C 7,H 20) 116.02 -0.001851 0.42 116.44 + 56. A(C 6,C 7,H 20) 121.88 0.000349 -0.14 121.74 + 57. A(C 6,C 7,H 19) 122.09 0.001502 -0.28 121.82 + 58. A(H 21,C 8,H 22) 104.31 -0.000072 0.16 104.48 + 59. A(C 3,C 8,C 9) 113.24 -0.000571 -0.41 112.83 + 60. A(C 9,C 8,H 22) 109.71 0.000415 0.17 109.88 + 61. A(C 3,C 8,H 22) 109.06 -0.000399 0.35 109.41 + 62. A(C 9,C 8,H 21) 110.01 0.000121 0.05 110.06 + 63. A(C 3,C 8,H 21) 110.12 0.000547 -0.27 109.85 + 64. A(C 0,C 9,C 8) 123.70 0.000137 -0.06 123.64 + 65. A(C 8,C 9,H 23) 116.36 -0.001142 0.36 116.72 + 66. A(C 0,C 9,H 23) 119.94 0.001005 -0.30 119.64 + 67. D(H 11,C 1,C 0,C 9) -140.59 -0.001059 3.84 -136.75 + 68. D(H 12,C 1,C 0,C 9) 106.36 0.000252 3.36 109.71 + 69. D(C 2,C 1,C 0,C 9) -16.59 -0.000171 2.84 -13.76 + 70. D(H 11,C 1,C 0,H 10) 38.23 -0.000846 4.49 42.72 + 71. D(C 2,C 1,C 0,H 10) 162.23 0.000041 3.49 165.72 + 72. D(C 3,C 2,C 1,H 11) 170.68 0.000858 -2.98 167.70 + 73. D(H 13,C 2,C 1,H 12) 162.72 -0.001276 -2.26 160.46 + 74. D(H 13,C 2,C 1,C 0) -74.27 -0.000440 -2.08 -76.35 + 75. D(C 3,C 2,C 1,H 12) -75.84 -0.000583 -2.42 -78.26 + 76. D(C 3,C 2,C 1,C 0) 47.17 0.000253 -2.25 44.92 + 77. D(H 13,C 2,C 1,H 11) 49.25 0.000165 -2.82 46.43 + 78. D(C 4,C 3,C 2,H 14) 52.87 -0.000118 -1.28 51.59 + 79. D(C 8,C 3,C 2,C 1) -59.06 -0.000516 -1.45 -60.51 + 80. D(C 4,C 3,C 2,C 1) 175.33 -0.000262 -1.47 173.86 + 81. D(C 4,C 3,C 2,H 13) -62.82 0.000636 -1.60 -64.42 + 82. D(C 8,C 3,C 2,H 14) 178.48 -0.000372 -1.27 177.22 + 83. D(C 8,C 3,C 2,H 13) 62.79 0.000382 -1.59 61.21 + 84. D(H 16,C 4,C 3,C 8) 54.93 -0.000092 0.28 55.21 + 85. D(H 16,C 4,C 3,C 2) -179.09 -0.000184 -0.19 -179.28 + 86. D(C 5,C 4,C 3,H 15) 121.96 0.000419 -0.24 121.73 + 87. D(C 5,C 4,C 3,C 8) -123.52 -0.000142 0.20 -123.32 + 88. D(C 5,C 4,C 3,C 2) 2.46 -0.000234 -0.27 2.19 + 89. D(H 17,C 5,C 4,H 16) -179.86 -0.000131 0.10 -179.75 + 90. D(H 17,C 5,C 4,C 3) -1.44 -0.000075 0.18 -1.25 + 91. D(C 6,C 5,C 4,H 16) 0.27 -0.000110 0.08 0.35 + 92. D(C 6,C 5,C 4,C 3) 178.69 -0.000054 0.16 178.85 + 93. D(H 18,C 6,C 5,H 17) 179.97 -0.000004 0.05 180.03 + 94. D(H 18,C 6,C 5,C 4) -0.15 -0.000023 0.07 -0.07 + 95. D(C 7,C 6,C 5,H 17) 0.03 -0.000005 0.07 0.10 + 96. D(C 7,C 6,C 5,C 4) 179.91 -0.000025 0.09 180.00 + 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000002 -0.00 -0.05 + 98. D(H 20,C 7,C 6,H 18) -0.00 0.000000 0.00 0.00 + 99. D(H 20,C 7,C 6,C 5) 179.94 0.000002 -0.01 179.93 + 100. D(H 19,C 7,C 6,H 18) -179.99 -0.000003 0.01 -179.98 + 101. D(H 21,C 8,C 3,H 15) 159.13 -0.000615 5.34 164.48 + 102. D(H 21,C 8,C 3,C 4) 43.76 -0.000698 4.90 48.66 + 103. D(H 21,C 8,C 3,C 2) -84.58 -0.000219 4.97 -79.62 + 104. D(C 9,C 8,C 3,H 15) -77.23 -0.000456 4.89 -72.34 + 105. D(C 9,C 8,C 3,C 4) 167.40 -0.000539 4.45 171.85 + 106. D(C 9,C 8,C 3,C 2) 39.05 -0.000060 4.51 43.57 + 107. D(H 23,C 9,C 8,H 21) -65.50 0.000480 -4.87 -70.37 + 108. D(H 23,C 9,C 8,C 3) 170.80 0.000086 -4.24 166.56 + 109. D(C 0,C 9,C 8,H 22) -130.99 0.000768 -4.59 -135.59 + 110. D(C 0,C 9,C 8,H 21) 114.81 0.000555 -4.91 109.89 + 111. D(C 0,C 9,C 8,C 3) -8.89 0.000161 -4.29 -13.18 + 112. D(H 23,C 9,C 0,H 10) -1.34 -0.000174 -0.24 -1.58 + 113. D(H 23,C 9,C 0,C 1) 177.48 0.000051 0.41 177.89 + 114. D(C 8,C 9,C 0,H 10) 178.35 -0.000258 -0.20 178.15 + 115. D(C 8,C 9,C 0,C 1) -2.84 -0.000033 0.46 -2.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.446 %) +Internal coordinates : 0.000 s ( 1.896 %) +B/P matrices and projection : 0.002 s (54.066 %) +Hessian update/contruction : 0.000 s ( 7.329 %) +Making the step : 0.001 s (21.504 %) +Converting the step to Cartesian: 0.000 s ( 2.539 %) +Storing new data : 0.000 s ( 0.579 %) +Checking convergence : 0.000 s ( 0.675 %) +Final printing : 0.000 s ( 9.965 %) +Total time : 0.003 s + +Time for energy+gradient : 5.805 s +Time for complete geometry iter : 6.454 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.197373 -0.041012 -0.252814 + C -2.336109 1.074736 -0.778312 + C -0.877295 0.948311 -0.329356 + C -0.367799 -0.488638 -0.482556 + C 1.096215 -0.681180 -0.202286 + C 1.982855 0.260054 0.203405 + C 3.385222 -0.018105 0.476456 + C 4.288423 0.902554 0.881700 + C -1.213658 -1.445860 0.384352 + C -2.686899 -1.163823 0.290688 + H -4.292100 0.081308 -0.313240 + H -2.752722 2.055036 -0.456723 + H -2.398530 1.111457 -1.891808 + H -0.778567 1.260666 0.733967 + H -0.238310 1.643345 -0.913635 + H -0.545886 -0.796701 -1.542207 + H 1.466332 -1.715845 -0.324502 + H 1.655156 1.304495 0.342147 + H 3.715057 -1.063475 0.337557 + H 4.012639 1.958553 1.035941 + H 5.338540 0.637108 1.075436 + H -0.879408 -1.390246 1.447878 + H -1.009111 -2.498139 0.082820 + H -3.366670 -1.934600 0.691748 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.042158 -0.077501 -0.477750 + 1 C 6.0000 0 12.011 -4.414606 2.030956 -1.470796 + 2 C 6.0000 0 12.011 -1.657847 1.792048 -0.622393 + 3 C 6.0000 0 12.011 -0.695040 -0.923392 -0.911898 + 4 C 6.0000 0 12.011 2.071546 -1.287244 -0.382264 + 5 C 6.0000 0 12.011 3.747053 0.491430 0.384379 + 6 C 6.0000 0 12.011 6.397143 -0.034214 0.900372 + 7 C 6.0000 0 12.011 8.103944 1.705579 1.666171 + 8 C 6.0000 0 12.011 -2.293482 -2.732279 0.726320 + 9 C 6.0000 0 12.011 -5.077504 -2.199306 0.549320 + 10 H 1.0000 0 1.008 -8.110894 0.153650 -0.591937 + 11 H 1.0000 0 1.008 -5.201891 3.883454 -0.863081 + 12 H 1.0000 0 1.008 -4.532565 2.100349 -3.574999 + 13 H 1.0000 0 1.008 -1.471279 2.382313 1.386997 + 14 H 1.0000 0 1.008 -0.450341 3.105473 -1.726521 + 15 H 1.0000 0 1.008 -1.031575 -1.505547 -2.914349 + 16 H 1.0000 0 1.008 2.770965 -3.242477 -0.613220 + 17 H 1.0000 0 1.008 3.127792 2.465139 0.646564 + 18 H 1.0000 0 1.008 7.020441 -2.009677 0.637890 + 19 H 1.0000 0 1.008 7.582788 3.701129 1.957644 + 20 H 1.0000 0 1.008 10.088379 1.203961 2.032279 + 21 H 1.0000 0 1.008 -1.661840 -2.627184 2.736094 + 22 H 1.0000 0 1.008 -1.906943 -4.720799 0.156507 + 23 H 1.0000 0 1.008 -6.362085 -3.655864 1.307214 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504265479508 0.00000000 0.00000000 + C 2 1 0 1.531561975530 112.44039858 0.00000000 + C 3 2 1 1.532278898173 111.39631655 44.90460499 + C 4 3 2 1.502984434238 115.17467476 173.89102245 + C 5 4 3 1.355225684626 127.16581501 2.16193849 + C 6 5 4 1.455528474850 123.62626764 178.85024376 + C 7 6 5 1.351889953917 124.73548744 179.99685186 + C 4 3 2 1.543787654165 110.06843656 299.54748147 + C 1 2 3 1.347843468013 122.81375240 346.26114002 + H 1 2 3 1.103196427518 117.82535322 165.73905249 + H 2 1 3 1.112642802549 109.76396279 237.00107122 + H 2 1 3 1.115849080515 109.93671499 123.42951951 + H 3 2 1 1.112640907557 109.96751572 283.66149208 + H 3 2 1 1.110295715550 110.01341116 167.23902706 + H 4 3 2 1.117800732347 107.47303109 54.44496560 + H 5 4 3 1.105646208251 115.17227393 180.69472522 + H 6 5 4 1.103401231047 120.04960541 358.74793200 + H 7 6 5 1.104935459932 116.41236606 359.92709189 + H 8 7 6 1.102262139079 121.81792017 359.94754308 + H 8 7 6 1.100337177929 121.74233967 179.93047902 + H 9 4 3 1.116201045194 109.88164415 280.37757728 + H 9 4 3 1.113576593629 109.46428153 166.18200342 + H 10 1 2 1.103193577050 119.68652710 177.90020350 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842649788983 0.00000000 0.00000000 + C 2 1 0 2.894232690879 112.44039858 0.00000000 + C 3 2 1 2.895587478333 111.39631655 44.90460499 + C 4 3 2 2.840228964256 115.17467476 173.89102245 + C 5 4 3 2.561005393599 127.16581501 2.16193849 + C 6 5 4 2.750550197590 123.62626764 178.85024376 + C 7 6 5 2.554701776103 124.73548744 179.99685186 + C 4 3 2 2.917335875300 110.06843656 299.54748147 + C 1 2 3 2.547055025939 122.81375240 346.26114002 + H 1 2 3 2.084739119929 117.82535322 165.73905249 + H 2 1 3 2.102590181696 109.76396279 237.00107122 + H 2 1 3 2.108649168962 109.93671499 123.42951951 + H 3 2 1 2.102586600681 109.96751572 283.66149208 + H 3 2 1 2.098154830056 110.01341116 167.23902706 + H 4 3 2 2.112337256432 107.47303109 54.44496560 + H 5 4 3 2.089368534604 115.17227393 180.69472522 + H 6 5 4 2.085126142510 120.04960541 358.74793200 + H 7 6 5 2.088025414929 116.41236606 359.92709189 + H 8 7 6 2.082973570649 121.81792017 359.94754308 + H 8 7 6 2.079335921257 121.74233967 179.93047902 + H 9 4 3 2.109314285814 109.88164415 280.37757728 + H 9 4 3 2.104354791103 109.46428153 166.18200342 + H 10 1 2 2.084733733326 119.68652710 177.90020350 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4616 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11527 + la=0 lb=0: 1535 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 516 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.571551516382 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.696e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104725 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6262742795211125 0.00e+00 6.93e-04 5.50e-03 1.81e-02 0.700 0.2 + 2 -388.6274063850997891 -1.13e-03 6.50e-04 5.30e-03 1.42e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6282907802849422 -8.84e-04 5.13e-04 4.19e-03 1.05e-02 0.700 0.1 + 4 -388.6289221006559274 -6.31e-04 1.28e-03 1.04e-02 7.55e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6304032350034277 -1.48e-03 5.89e-05 3.61e-04 2.62e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6304046736179316 -1.44e-06 5.71e-05 4.20e-04 1.45e-04 0.2 + 7 -388.6304050878147791 -4.14e-07 1.19e-05 9.65e-05 1.35e-05 0.1 + 8 -388.6304050692444889 1.86e-08 7.88e-06 8.25e-05 3.86e-05 0.1 + 9 -388.6304050960084169 -2.68e-08 7.02e-06 7.86e-05 2.26e-05 0.1 + 10 -388.6304050861831456 9.83e-09 4.96e-06 4.68e-05 3.05e-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 : -388.63040510288454 Eh -10575.17095 eV + +Components: +Nuclear Repulsion : 485.57155151638165 Eh 13213.07366 eV +Electronic Energy : -874.20195661926618 Eh -23788.24461 eV +One Electron Energy: -1485.30245967295468 Eh -40417.13470 eV +Two Electron Energy: 611.10050305368850 Eh 16628.89008 eV + +Virial components: +Potential Energy : -772.56517634693114 Eh -21022.56722 eV +Kinetic Energy : 383.93477124404660 Eh 10447.39626 eV +Virial Ratio : 2.01223029069137 + +DFT components: +N(Alpha) : 37.000035175148 electrons +N(Beta) : 37.000035175148 electrons +N(Total) : 74.000070350296 electrons +E(X) : -56.328879714211 Eh +E(C) : -2.427979573386 Eh +E(XC) : -58.756859287598 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.8253e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6827e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9637e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6222e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.0534e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.1391e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023083595 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653488697857 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000442262 0.000046032 -0.000019168 + 2 C : -0.000268721 0.000339642 -0.000169319 + 3 C : -0.000045963 0.000347952 -0.000068764 + 4 C : 0.000037763 -0.000115433 -0.000120067 + 5 C : 0.000261100 -0.000209475 -0.000098848 + 6 C : 0.000344577 0.000071873 0.000022019 + 7 C : 0.000323609 -0.000019493 0.000056209 + 8 C : 0.000302123 0.000134723 0.000098173 + 9 C : -0.000088579 -0.000391359 0.000156726 + 10 C : -0.000366164 -0.000277199 0.000137657 + 11 H : -0.000121079 0.000006873 -0.000003070 + 12 H : -0.000064723 0.000103523 -0.000019678 + 13 H : -0.000068407 0.000085470 -0.000078247 + 14 H : -0.000032157 0.000111603 0.000034606 + 15 H : -0.000009447 0.000126144 -0.000063139 + 16 H : 0.000030236 -0.000044402 -0.000075438 + 17 H : 0.000069402 -0.000079178 -0.000029699 + 18 H : 0.000088268 0.000046127 0.000019063 + 19 H : 0.000074688 -0.000009463 0.000013070 + 20 H : 0.000069918 0.000034490 0.000024118 + 21 H : 0.000056056 0.000015349 0.000017145 + 22 H : -0.000036469 -0.000104496 0.000099849 + 23 H : -0.000023318 -0.000140052 0.000023133 + 24 H : -0.000090451 -0.000079249 0.000043668 + +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 ... 0.0012843056 +RMS gradient ... 0.0001513569 +MAX gradient ... 0.0004422618 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000160685 0.000402035 -0.000032190 + 2 C : 0.001555570 -0.002680530 0.000468990 + 3 C : -0.002147143 -0.002278535 0.001364394 + 4 C : -0.001418414 -0.000125912 -0.000042821 + 5 C : 0.000947493 -0.000458026 0.000347448 + 6 C : -0.001634748 0.000668906 -0.000276000 + 7 C : 0.000869452 -0.000733484 0.000088746 + 8 C : -0.001949197 -0.000814756 -0.000633450 + 9 C : -0.000843255 0.002436847 -0.000851582 + 10 C : 0.000978309 0.001196365 -0.000516719 + 11 H : 0.000088683 -0.000237957 0.000056667 + 12 H : -0.000124614 0.000316221 -0.000850988 + 13 H : -0.000249264 0.001405834 0.000105444 + 14 H : 0.000680684 0.000983968 -0.000201416 + 15 H : 0.000387703 0.000069714 0.000079789 + 16 H : -0.000163975 -0.000409366 0.000031235 + 17 H : -0.000107692 0.000830696 0.000203402 + 18 H : 0.000275871 -0.000341638 -0.000096859 + 19 H : 0.000244889 0.000453712 0.000168930 + 20 H : 0.001101019 -0.000131481 0.000236757 + 21 H : -0.000044090 0.000584024 0.000114905 + 22 H : 0.000192174 -0.000869198 0.000248257 + 23 H : 0.000518077 -0.000193870 -0.000201497 + 24 H : 0.000681784 -0.000073568 0.000188558 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001189521 -0.0000810429 -0.0002580513 + +Norm of the Cartesian gradient ... 0.0073280935 +RMS gradient ... 0.0008636241 +MAX gradient ... 0.0026805303 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.769 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 5.7%) +RI-J Coulomb gradient .... 0.177 sec ( 23.0%) +XC gradient .... 0.516 sec ( 67.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653488698 Eh +Current gradient norm .... 0.007328093 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 .... 0.996437832 +Lowest eigenvalues of augmented Hessian: + -0.000157812 0.003455769 0.013766021 0.016155845 0.019989577 +Length of the computed step .... 0.084632057 +The final length of the internal step .... 0.084632057 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0078919800 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0150983495 RMS(Int)= 0.8286095311 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000079471 +Previously predicted energy change .... -0.000348722 +Actually observed energy change .... -0.000392125 +Ratio of predicted to observed change .... 1.124463889 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003921253 0.0000050000 NO + RMS gradient 0.0005050568 0.0001000000 NO + MAX gradient 0.0024066692 0.0003000000 NO + RMS step 0.0078919800 0.0020000000 NO + MAX step 0.0261700223 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0032 Max(Angles) 0.66 + Max(Dihed) 1.50 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) 1.5043 -0.000914 0.0016 1.5059 + 2. B(C 2,C 1) 1.5316 -0.001254 0.0032 1.5348 + 3. B(C 3,C 2) 1.5323 -0.001229 0.0018 1.5341 + 4. B(C 4,C 3) 1.5030 -0.000271 0.0004 1.5034 + 5. B(C 5,C 4) 1.3552 -0.001074 0.0009 1.3561 + 6. B(C 6,C 5) 1.4555 0.000329 -0.0003 1.4552 + 7. B(C 7,C 6) 1.3519 -0.000924 0.0009 1.3528 + 8. B(C 8,C 3) 1.5438 -0.002407 0.0017 1.5455 + 9. B(C 9,C 8) 1.5029 -0.001528 0.0019 1.5048 + 10. B(C 9,C 0) 1.3478 -0.000717 0.0005 1.3484 + 11. B(H 10,C 0) 1.1032 -0.000118 0.0001 1.1033 + 12. B(H 11,C 1) 1.1126 0.000080 -0.0002 1.1125 + 13. B(H 12,C 1) 1.1158 -0.000047 -0.0004 1.1155 + 14. B(H 13,C 2) 1.1126 0.000146 -0.0003 1.1124 + 15. B(H 14,C 2) 1.1103 0.000223 -0.0004 1.1099 + 16. B(H 15,C 3) 1.1178 0.000110 -0.0001 1.1177 + 17. B(H 16,C 4) 1.1056 -0.000837 0.0009 1.1066 + 18. B(H 17,C 5) 1.1034 -0.000416 0.0005 1.1039 + 19. B(H 18,C 6) 1.1049 -0.000379 0.0003 1.1053 + 20. B(H 19,C 7) 1.1023 -0.000366 0.0003 1.1026 + 21. B(H 20,C 7) 1.1003 -0.000164 0.0001 1.1004 + 22. B(H 21,C 8) 1.1162 0.000249 -0.0004 1.1159 + 23. B(H 22,C 8) 1.1136 0.000335 -0.0006 1.1130 + 24. B(H 23,C 9) 1.1032 -0.000299 0.0003 1.1035 + 25. A(C 9,C 0,H 10) 119.36 0.000056 0.07 119.43 + 26. A(C 1,C 0,H 10) 117.83 0.000533 -0.12 117.71 + 27. A(C 1,C 0,C 9) 122.81 -0.000588 0.05 122.87 + 28. A(C 0,C 1,C 2) 112.44 -0.000237 0.04 112.48 + 29. A(H 11,C 1,H 12) 103.80 -0.000923 0.66 104.45 + 30. A(C 0,C 1,H 11) 109.76 0.000220 -0.09 109.67 + 31. A(C 0,C 1,H 12) 109.94 0.000511 -0.31 109.62 + 32. A(C 2,C 1,H 12) 110.40 0.000295 -0.03 110.37 + 33. A(C 2,C 1,H 11) 110.16 0.000094 -0.25 109.91 + 34. A(H 13,C 2,H 14) 106.03 -0.000293 0.30 106.33 + 35. A(C 3,C 2,H 14) 110.06 -0.000448 0.33 110.39 + 36. A(C 1,C 2,H 14) 110.01 -0.000035 -0.07 109.95 + 37. A(C 1,C 2,C 3) 111.40 0.000004 -0.09 111.31 + 38. A(C 3,C 2,H 13) 109.23 0.000242 -0.23 108.99 + 39. A(C 1,C 2,H 13) 109.97 0.000521 -0.25 109.72 + 40. A(C 2,C 3,C 4) 115.17 -0.000408 0.13 115.31 + 41. A(C 2,C 3,H 15) 107.47 0.000339 -0.16 107.31 + 42. A(C 8,C 3,H 15) 105.91 -0.000378 0.15 106.06 + 43. A(C 4,C 3,C 8) 110.46 0.000051 0.13 110.59 + 44. A(C 2,C 3,C 8) 110.07 0.000059 -0.19 109.88 + 45. A(C 4,C 3,H 15) 107.26 0.000350 -0.05 107.20 + 46. A(C 5,C 4,H 16) 117.65 0.000020 0.05 117.70 + 47. A(C 3,C 4,H 16) 115.17 0.000438 -0.04 115.13 + 48. A(C 3,C 4,C 5) 127.17 -0.000459 -0.01 127.16 + 49. A(C 6,C 5,H 17) 116.32 0.000175 0.05 116.38 + 50. A(C 4,C 5,H 17) 120.05 0.000472 -0.13 119.92 + 51. A(C 4,C 5,C 6) 123.63 -0.000647 0.08 123.70 + 52. A(C 5,C 6,H 18) 116.41 0.000530 -0.03 116.38 + 53. A(C 5,C 6,C 7) 124.74 -0.000245 -0.09 124.64 + 54. A(C 7,C 6,H 18) 118.85 -0.000285 0.12 118.97 + 55. A(H 19,C 7,H 20) 116.44 -0.001144 0.40 116.84 + 56. A(C 6,C 7,H 20) 121.74 0.000055 -0.08 121.67 + 57. A(C 6,C 7,H 19) 121.82 0.001089 -0.33 121.49 + 58. A(H 21,C 8,H 22) 104.48 -0.000333 0.20 104.68 + 59. A(C 3,C 8,C 9) 112.69 -0.000236 -0.11 112.58 + 60. A(C 9,C 8,H 22) 109.91 0.000523 0.03 109.94 + 61. A(C 3,C 8,H 22) 109.46 -0.000460 0.31 109.77 + 62. A(C 9,C 8,H 21) 110.09 0.000102 -0.13 109.97 + 63. A(C 3,C 8,H 21) 109.88 0.000399 -0.27 109.61 + 64. A(C 0,C 9,C 8) 123.55 0.000542 -0.13 123.42 + 65. A(C 8,C 9,H 23) 116.76 -0.000927 0.29 117.05 + 66. A(C 0,C 9,H 23) 119.69 0.000384 -0.16 119.53 + 67. D(H 11,C 1,C 0,C 9) -136.74 -0.000330 0.61 -136.12 + 68. D(H 12,C 1,C 0,C 9) 109.69 0.000373 0.07 109.76 + 69. D(C 2,C 1,C 0,C 9) -13.74 -0.000216 0.25 -13.48 + 70. D(H 11,C 1,C 0,H 10) 42.74 -0.000145 0.94 43.68 + 71. D(C 2,C 1,C 0,H 10) 165.74 -0.000030 0.58 166.32 + 72. D(C 3,C 2,C 1,H 11) 167.68 0.000540 -0.62 167.06 + 73. D(H 13,C 2,C 1,H 12) 160.49 -0.001016 0.49 160.98 + 74. D(H 13,C 2,C 1,C 0) -76.34 -0.000306 0.15 -76.19 + 75. D(C 3,C 2,C 1,H 12) -78.27 -0.000355 0.01 -78.26 + 76. D(C 3,C 2,C 1,C 0) 44.90 0.000355 -0.34 44.57 + 77. D(H 13,C 2,C 1,H 11) 46.44 -0.000122 -0.13 46.30 + 78. D(C 4,C 3,C 2,H 14) 51.59 -0.000090 -0.39 51.20 + 79. D(C 8,C 3,C 2,C 1) -60.45 -0.000645 -0.21 -60.66 + 80. D(C 4,C 3,C 2,C 1) 173.89 -0.000443 -0.32 173.57 + 81. D(C 4,C 3,C 2,H 13) -64.43 0.000377 -0.81 -65.24 + 82. D(C 8,C 3,C 2,H 14) 177.24 -0.000292 -0.28 176.96 + 83. D(C 8,C 3,C 2,H 13) 61.22 0.000175 -0.70 60.52 + 84. D(H 16,C 4,C 3,C 8) 55.24 -0.000040 0.52 55.76 + 85. D(H 16,C 4,C 3,C 2) -179.31 -0.000240 0.47 -178.84 + 86. D(C 5,C 4,C 3,H 15) 121.73 0.000169 0.19 121.91 + 87. D(C 5,C 4,C 3,C 8) -123.29 -0.000058 0.39 -122.90 + 88. D(C 5,C 4,C 3,C 2) 2.16 -0.000258 0.34 2.50 + 89. D(H 17,C 5,C 4,H 16) -179.75 -0.000087 0.08 -179.67 + 90. D(H 17,C 5,C 4,C 3) -1.25 -0.000064 0.21 -1.04 + 91. D(C 6,C 5,C 4,H 16) 0.35 -0.000080 0.07 0.42 + 92. D(C 6,C 5,C 4,C 3) 178.85 -0.000057 0.20 179.05 + 93. D(H 18,C 6,C 5,H 17) -179.97 -0.000003 0.02 -179.96 + 94. D(H 18,C 6,C 5,C 4) -0.07 -0.000010 0.03 -0.05 + 95. D(C 7,C 6,C 5,H 17) 0.10 0.000007 -0.00 0.09 + 96. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.01 180.00 + 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000000 0.00 -0.05 + 98. D(H 20,C 7,C 6,H 18) 0.00 0.000002 -0.01 -0.01 + 99. D(H 20,C 7,C 6,C 5) 179.93 -0.000007 0.01 179.94 + 100. D(H 19,C 7,C 6,H 18) -179.98 0.000009 -0.02 -180.00 + 101. D(H 21,C 8,C 3,H 15) 164.49 -0.000228 1.50 165.99 + 102. D(H 21,C 8,C 3,C 4) 48.67 -0.000457 1.42 50.09 + 103. D(H 21,C 8,C 3,C 2) -79.62 -0.000007 1.30 -78.32 + 104. D(C 9,C 8,C 3,H 15) -72.33 0.000030 1.05 -71.29 + 105. D(C 9,C 8,C 3,C 4) 171.84 -0.000199 0.97 172.81 + 106. D(C 9,C 8,C 3,C 2) 43.55 0.000251 0.84 44.40 + 107. D(H 23,C 9,C 8,H 21) -70.37 0.000330 -1.44 -71.81 + 108. D(H 23,C 9,C 8,C 3) 166.58 -0.000093 -0.91 165.67 + 109. D(C 0,C 9,C 8,H 22) -135.55 0.000310 -1.29 -136.84 + 110. D(C 0,C 9,C 8,H 21) 109.89 0.000357 -1.48 108.41 + 111. D(C 0,C 9,C 8,C 3) -13.17 -0.000067 -0.94 -14.11 + 112. D(H 23,C 9,C 0,H 10) -1.57 -0.000117 -0.00 -1.57 + 113. D(H 23,C 9,C 0,C 1) 177.90 0.000073 0.33 178.23 + 114. D(C 8,C 9,C 0,H 10) 178.17 -0.000147 0.04 178.21 + 115. D(C 8,C 9,C 0,C 1) -2.36 0.000043 0.37 -1.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.968 %) +Internal coordinates : 0.000 s ( 1.276 %) +B/P matrices and projection : 0.001 s (25.335 %) +Hessian update/contruction : 0.000 s ( 7.126 %) +Making the step : 0.001 s (14.823 %) +Converting the step to Cartesian: 0.000 s ( 1.495 %) +Storing new data : 0.000 s ( 0.484 %) +Checking convergence : 0.000 s ( 0.616 %) +Final printing : 0.002 s (47.834 %) +Total time : 0.005 s + +Time for energy+gradient : 5.657 s +Time for complete geometry iter : 6.286 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.199397 -0.044747 -0.261504 + C -2.337317 1.076261 -0.778923 + C -0.876479 0.951081 -0.325535 + C -0.366558 -0.487800 -0.477677 + C 1.098464 -0.682608 -0.202051 + C 1.987171 0.256970 0.205795 + C 3.391037 -0.020248 0.470276 + C 4.293495 0.901549 0.877556 + C -1.214675 -1.441608 0.393878 + C -2.690331 -1.168161 0.283426 + H -4.293795 0.074006 -0.335255 + H -2.754618 2.052765 -0.447436 + H -2.396715 1.111802 -1.892228 + H -0.786666 1.256664 0.740246 + H -0.238978 1.650482 -0.905377 + H -0.547261 -0.794380 -1.537198 + H 1.467594 -1.717633 -0.332345 + H 1.657090 1.300017 0.352825 + H 3.721821 -1.064431 0.322357 + H 4.008816 1.954580 1.038066 + H 5.345213 0.637121 1.064416 + H -0.891386 -1.362183 1.458912 + H -1.002276 -2.497296 0.112592 + H -3.374247 -1.942203 0.671840 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.045984 -0.084560 -0.494171 + 1 C 6.0000 0 12.011 -4.416889 2.033838 -1.471951 + 2 C 6.0000 0 12.011 -1.656306 1.797282 -0.615171 + 3 C 6.0000 0 12.011 -0.692694 -0.921808 -0.902679 + 4 C 6.0000 0 12.011 2.075797 -1.289943 -0.381822 + 5 C 6.0000 0 12.011 3.755209 0.485604 0.388895 + 6 C 6.0000 0 12.011 6.408132 -0.038264 0.888693 + 7 C 6.0000 0 12.011 8.113530 1.703680 1.658340 + 8 C 6.0000 0 12.011 -2.295404 -2.724244 0.744321 + 9 C 6.0000 0 12.011 -5.083989 -2.207504 0.535598 + 10 H 1.0000 0 1.008 -8.114096 0.139852 -0.633541 + 11 H 1.0000 0 1.008 -5.205474 3.879164 -0.845531 + 12 H 1.0000 0 1.008 -4.529134 2.101002 -3.575793 + 13 H 1.0000 0 1.008 -1.486584 2.374750 1.398863 + 14 H 1.0000 0 1.008 -0.451604 3.118959 -1.710914 + 15 H 1.0000 0 1.008 -1.034173 -1.501160 -2.904884 + 16 H 1.0000 0 1.008 2.773350 -3.245857 -0.628041 + 17 H 1.0000 0 1.008 3.131446 2.456676 0.666742 + 18 H 1.0000 0 1.008 7.033223 -2.011483 0.609167 + 19 H 1.0000 0 1.008 7.575565 3.693621 1.961660 + 20 H 1.0000 0 1.008 10.100988 1.203985 2.011455 + 21 H 1.0000 0 1.008 -1.684475 -2.574153 2.756945 + 22 H 1.0000 0 1.008 -1.894027 -4.719206 0.212769 + 23 H 1.0000 0 1.008 -6.376403 -3.670233 1.269594 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505843128697 0.00000000 0.00000000 + C 2 1 0 1.534691232205 112.50152429 0.00000000 + C 3 2 1 1.534126323628 111.32114641 44.57993628 + C 4 3 2 1.503399601903 115.29335701 173.57631559 + C 5 4 3 1.356077316419 127.15546604 2.51626350 + C 6 5 4 1.455212107444 123.70367221 179.05387108 + C 7 6 5 1.352780991772 124.64460827 180.00449336 + C 4 3 2 1.545529591392 109.90744254 299.34288928 + C 1 2 3 1.348390102558 122.88524524 346.53803934 + H 1 2 3 1.103289461308 117.69589707 166.33356895 + H 2 1 3 1.112468087239 109.65286040 237.35432843 + H 2 1 3 1.115455292870 109.64432083 123.22897778 + H 3 2 1 1.112356138048 109.72491068 283.81420353 + H 3 2 1 1.109858950499 109.93848802 167.21814073 + H 4 3 2 1.117689620791 107.30994378 54.23846773 + H 5 4 3 1.106575657143 115.13018844 181.17609892 + H 6 5 4 1.103864803800 119.91967536 358.96136397 + H 7 6 5 1.105267151518 116.38293747 359.95509845 + H 8 7 6 1.102579226322 121.49148911 359.94986955 + H 8 7 6 1.100430915108 121.66596558 179.94390470 + H 9 4 3 1.115850727337 109.59222790 281.67774037 + H 9 4 3 1.112974754207 109.76295906 167.23749290 + H 10 1 2 1.103516396249 119.51582973 178.23065428 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845631113885 0.00000000 0.00000000 + C 2 1 0 2.900146128998 112.50152429 0.00000000 + C 3 2 1 2.899078606496 111.32114641 44.57993628 + C 4 3 2 2.841013517442 115.29335701 173.57631559 + C 5 4 3 2.562614744455 127.15546604 2.51626350 + C 6 5 4 2.749952349836 123.70367221 179.05387108 + C 7 6 5 2.556385593624 124.64460827 180.00449336 + C 4 3 2 2.920627659601 109.90744254 299.34288928 + C 1 2 3 2.548088015524 122.88524524 346.53803934 + H 1 2 3 2.084914928313 117.69589707 166.33356895 + H 2 1 3 2.102260017609 109.65286040 237.35432843 + H 2 1 3 2.107905018157 109.64432083 123.22897778 + H 3 2 1 2.102048464298 109.72491068 283.81420353 + H 3 2 1 2.097329463724 109.93848802 167.21814073 + H 4 3 2 2.112127286021 107.30994378 54.23846773 + H 5 4 3 2.091124938465 115.13018844 181.17609892 + H 6 5 4 2.086002168057 119.91967536 358.96136397 + H 7 6 5 2.088652221188 116.38293747 359.95509845 + H 8 7 6 2.083572778700 121.49148911 359.94986955 + H 8 7 6 2.079513058854 121.66596558 179.94390470 + H 9 4 3 2.108652281003 109.59222790 281.67774037 + H 9 4 3 2.103217479420 109.76295906 167.23749290 + H 10 1 2 2.085343773203 119.51582973 178.23065428 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4615 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11522 + la=0 lb=0: 1535 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.248879054636 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.785e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104739 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6303008234805816 0.00e+00 1.83e-04 1.68e-03 5.05e-03 0.700 0.1 + 2 -388.6303622607372859 -6.14e-05 1.68e-04 1.54e-03 3.91e-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 -388.6304102394795450 -4.80e-05 4.34e-04 3.91e-03 2.84e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6305243412486448 -1.14e-04 6.73e-05 4.13e-04 1.28e-04 0.1 + 5 -388.6305245463929054 -2.05e-07 3.86e-05 3.44e-04 1.33e-04 0.1 + 6 -388.6305248122635589 -2.66e-07 3.00e-05 3.06e-04 1.33e-04 0.1 + 7 -388.6305247849269904 2.73e-08 2.07e-05 1.67e-04 1.18e-04 0.1 + 8 -388.6305249459914535 -1.61e-07 1.35e-05 8.39e-05 2.34e-05 0.1 + 9 -388.6305249469347132 -9.43e-10 7.18e-06 8.35e-05 4.23e-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 : -388.63052496459312 Eh -10575.17422 eV + +Components: +Nuclear Repulsion : 485.24887905463646 Eh 13204.29329 eV +Electronic Energy : -873.87940401922958 Eh -23779.46751 eV +One Electron Energy: -1484.66497639252680 Eh -40399.78789 eV +Two Electron Energy: 610.78557237329721 Eh 16620.32039 eV + +Virial components: +Potential Energy : -772.54375458544678 Eh -21021.98430 eV +Kinetic Energy : 383.91322962085360 Eh 10446.81008 eV +Virial Ratio : 2.01228739980750 + +DFT components: +N(Alpha) : 37.000034479249 electrons +N(Beta) : 37.000034479249 electrons +N(Total) : 74.000068958497 electrons +E(X) : -56.323806654848 Eh +E(C) : -2.427522133824 Eh +E(XC) : -58.751328788672 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.4326e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.3484e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1844e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8401e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2347e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5778e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023068280 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653593244474 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000441899 0.000044794 -0.000021891 + 2 C : -0.000267756 0.000339674 -0.000169378 + 3 C : -0.000046169 0.000348385 -0.000067196 + 4 C : 0.000038093 -0.000114985 -0.000118386 + 5 C : 0.000260748 -0.000210067 -0.000099193 + 6 C : 0.000344829 0.000070732 0.000022299 + 7 C : 0.000323030 -0.000019539 0.000054961 + 8 C : 0.000301581 0.000134739 0.000097624 + 9 C : -0.000088769 -0.000389025 0.000160099 + 10 C : -0.000365775 -0.000278174 0.000135628 + 11 H : -0.000120979 0.000006511 -0.000004182 + 12 H : -0.000064636 0.000103521 -0.000019660 + 13 H : -0.000068206 0.000085434 -0.000078102 + 14 H : -0.000032281 0.000111402 0.000034574 + 15 H : -0.000009622 0.000126801 -0.000062686 + 16 H : 0.000030198 -0.000044088 -0.000074860 + 17 H : 0.000069255 -0.000079367 -0.000030283 + 18 H : 0.000088324 0.000045860 0.000019285 + 19 H : 0.000074544 -0.000009561 0.000012638 + 20 H : 0.000070031 0.000034406 0.000024047 + 21 H : 0.000056074 0.000015362 0.000016952 + 22 H : -0.000036782 -0.000103413 0.000100548 + 23 H : -0.000023248 -0.000139822 0.000024628 + 24 H : -0.000090586 -0.000079582 0.000042536 + +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 ... 0.0012830692 +RMS gradient ... 0.0001512112 +MAX gradient ... 0.0004418987 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000680638 0.000424578 0.000108814 + 2 C : 0.000482380 -0.001345688 -0.000750966 + 3 C : -0.000383516 -0.000860683 0.001100220 + 4 C : -0.000868185 -0.000505228 0.000042064 + 5 C : 0.000553841 -0.000538071 0.000125315 + 6 C : -0.000645791 0.000973316 -0.000030141 + 7 C : 0.000355613 -0.000995208 -0.000129762 + 8 C : -0.000908978 -0.000030878 -0.000212548 + 9 C : -0.000155907 0.001270225 -0.000512874 + 10 C : 0.000770303 0.000468118 -0.000165045 + 11 H : 0.000066427 -0.000159234 -0.000027445 + 12 H : 0.000059460 0.000156347 -0.000067046 + 13 H : -0.000150366 0.000613878 0.000127461 + 14 H : 0.000320295 0.000485050 -0.000189514 + 15 H : 0.000050076 0.000175323 0.000054621 + 16 H : -0.000143622 0.000009267 0.000005088 + 17 H : 0.000009460 0.000253486 0.000113633 + 18 H : 0.000093141 -0.000135434 -0.000040498 + 19 H : 0.000184371 0.000210335 0.000091826 + 20 H : 0.000489015 -0.000001058 0.000109482 + 21 H : 0.000027777 0.000190519 0.000052782 + 22 H : 0.000027919 -0.000459858 0.000077793 + 23 H : 0.000246075 -0.000139181 0.000033913 + 24 H : 0.000200849 -0.000059922 0.000082829 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001151664 -0.0000530011 -0.0002869417 + +Norm of the Cartesian gradient ... 0.0038521562 +RMS gradient ... 0.0004539810 +MAX gradient ... 0.0013456879 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.728 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.033 sec ( 4.5%) +RI-J Coulomb gradient .... 0.173 sec ( 23.8%) +XC gradient .... 0.482 sec ( 66.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653593244 Eh +Current gradient norm .... 0.003852156 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 .... 0.999299261 +Lowest eigenvalues of augmented Hessian: + -0.000047573 0.003641195 0.012923583 0.016156406 0.018489615 +Length of the computed step .... 0.037456000 +The final length of the internal step .... 0.037456000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0034927900 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0073313170 RMS(Int)= 0.8285822393 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000023820 +Previously predicted energy change .... -0.000079471 +Actually observed energy change .... -0.000104547 +Ratio of predicted to observed change .... 1.315531754 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001045466 0.0000050000 NO + RMS gradient 0.0002329738 0.0001000000 NO + MAX gradient 0.0011797967 0.0003000000 NO + RMS step 0.0034927900 0.0020000000 NO + MAX step 0.0122341184 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0023 Max(Angles) 0.34 + Max(Dihed) 0.70 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 -0.000208 0.0007 1.5065 + 2. B(C 2,C 1) 1.5347 -0.000014 0.0008 1.5355 + 3. B(C 3,C 2) 1.5341 -0.000316 0.0010 1.5351 + 4. B(C 4,C 3) 1.5034 0.000175 -0.0003 1.5031 + 5. B(C 5,C 4) 1.3561 -0.000158 0.0003 1.3564 + 6. B(C 6,C 5) 1.4552 0.000242 -0.0004 1.4548 + 7. B(C 7,C 6) 1.3528 -0.000164 0.0004 1.3531 + 8. B(C 8,C 3) 1.5455 -0.001180 0.0023 1.5479 + 9. B(C 9,C 8) 1.5048 -0.000502 0.0012 1.5060 + 10. B(C 9,C 0) 1.3484 -0.000014 0.0001 1.3485 + 11. B(H 10,C 0) 1.1033 -0.000081 0.0002 1.1035 + 12. B(H 11,C 1) 1.1125 0.000095 -0.0003 1.1122 + 13. B(H 12,C 1) 1.1155 -0.000102 0.0001 1.1155 + 14. B(H 13,C 2) 1.1124 -0.000021 0.0000 1.1124 + 15. B(H 14,C 2) 1.1099 0.000109 -0.0003 1.1095 + 16. B(H 15,C 3) 1.1177 0.000016 -0.0000 1.1176 + 17. B(H 16,C 4) 1.1066 -0.000248 0.0006 1.1072 + 18. B(H 17,C 5) 1.1039 -0.000160 0.0004 1.1042 + 19. B(H 18,C 6) 1.1053 -0.000158 0.0003 1.1056 + 20. B(H 19,C 7) 1.1026 -0.000109 0.0002 1.1028 + 21. B(H 20,C 7) 1.1004 -0.000011 -0.0000 1.1004 + 22. B(H 21,C 8) 1.1159 0.000048 -0.0002 1.1157 + 23. B(H 22,C 8) 1.1130 0.000173 -0.0005 1.1125 + 24. B(H 23,C 9) 1.1035 -0.000052 0.0001 1.1036 + 25. A(C 9,C 0,H 10) 119.42 0.000161 -0.01 119.41 + 26. A(C 1,C 0,H 10) 117.70 0.000423 -0.12 117.58 + 27. A(C 1,C 0,C 9) 122.89 -0.000584 0.13 123.01 + 28. A(C 0,C 1,C 2) 112.50 0.000011 0.01 112.51 + 29. A(H 11,C 1,H 12) 104.45 -0.000308 0.34 104.78 + 30. A(C 0,C 1,H 11) 109.65 0.000019 -0.00 109.65 + 31. A(C 0,C 1,H 12) 109.64 0.000217 -0.24 109.41 + 32. A(C 2,C 1,H 12) 110.37 0.000213 -0.12 110.26 + 33. A(C 2,C 1,H 11) 109.92 -0.000173 0.02 109.94 + 34. A(H 13,C 2,H 14) 106.32 -0.000242 0.23 106.56 + 35. A(C 3,C 2,H 14) 110.38 0.000058 0.11 110.49 + 36. A(C 1,C 2,H 14) 109.94 -0.000165 0.05 109.98 + 37. A(C 1,C 2,C 3) 111.32 -0.000094 -0.00 111.32 + 38. A(C 3,C 2,H 13) 109.02 0.000168 -0.19 108.83 + 39. A(C 1,C 2,H 13) 109.72 0.000274 -0.19 109.53 + 40. A(C 2,C 3,C 4) 115.29 -0.000203 0.08 115.37 + 41. A(C 2,C 3,H 15) 107.31 0.000061 -0.05 107.26 + 42. A(C 8,C 3,H 15) 106.06 -0.000113 0.07 106.12 + 43. A(C 4,C 3,C 8) 110.57 0.000099 -0.03 110.55 + 44. A(C 2,C 3,C 8) 109.91 -0.000010 0.00 109.91 + 45. A(C 4,C 3,H 15) 107.21 0.000174 -0.07 107.13 + 46. A(C 5,C 4,H 16) 117.70 0.000054 0.01 117.71 + 47. A(C 3,C 4,H 16) 115.13 0.000291 -0.07 115.06 + 48. A(C 3,C 4,C 5) 127.16 -0.000345 0.06 127.21 + 49. A(C 6,C 5,H 17) 116.38 0.000197 -0.02 116.36 + 50. A(C 4,C 5,H 17) 119.92 0.000282 -0.09 119.83 + 51. A(C 4,C 5,C 6) 123.70 -0.000479 0.11 123.81 + 52. A(C 5,C 6,H 18) 116.38 0.000489 -0.11 116.27 + 53. A(C 5,C 6,C 7) 124.64 -0.000455 0.06 124.70 + 54. A(C 7,C 6,H 18) 118.97 -0.000034 0.05 119.02 + 55. A(H 19,C 7,H 20) 116.84 -0.000479 0.23 117.07 + 56. A(C 6,C 7,H 20) 121.67 -0.000059 -0.02 121.65 + 57. A(C 6,C 7,H 19) 121.49 0.000538 -0.21 121.28 + 58. A(H 21,C 8,H 22) 104.68 -0.000282 0.18 104.86 + 59. A(C 3,C 8,C 9) 112.62 -0.000027 0.02 112.64 + 60. A(C 9,C 8,H 22) 109.93 0.000253 -0.01 109.92 + 61. A(C 3,C 8,H 22) 109.76 -0.000158 0.15 109.91 + 62. A(C 9,C 8,H 21) 109.95 0.000014 -0.11 109.84 + 63. A(C 3,C 8,H 21) 109.59 0.000184 -0.21 109.39 + 64. A(C 0,C 9,C 8) 123.45 0.000428 -0.08 123.37 + 65. A(C 8,C 9,H 23) 117.03 -0.000439 0.15 117.18 + 66. A(C 0,C 9,H 23) 119.52 0.000011 -0.07 119.45 + 67. D(H 11,C 1,C 0,C 9) -136.11 -0.000015 -0.16 -136.26 + 68. D(H 12,C 1,C 0,C 9) 109.77 0.000224 -0.42 109.35 + 69. D(C 2,C 1,C 0,C 9) -13.46 -0.000216 -0.14 -13.60 + 70. D(H 11,C 1,C 0,H 10) 43.69 0.000115 -0.08 43.61 + 71. D(C 2,C 1,C 0,H 10) 166.33 -0.000086 -0.06 166.27 + 72. D(C 3,C 2,C 1,H 11) 167.08 0.000195 -0.01 167.07 + 73. D(H 13,C 2,C 1,H 12) 160.99 -0.000490 0.70 161.69 + 74. D(H 13,C 2,C 1,C 0) -76.19 -0.000046 0.35 -75.84 + 75. D(C 3,C 2,C 1,H 12) -78.24 -0.000156 0.34 -77.90 + 76. D(C 3,C 2,C 1,C 0) 44.58 0.000288 -0.01 44.57 + 77. D(H 13,C 2,C 1,H 11) 46.31 -0.000139 0.35 46.66 + 78. D(C 4,C 3,C 2,H 14) 51.19 -0.000043 -0.12 51.08 + 79. D(C 8,C 3,C 2,C 1) -60.66 -0.000310 0.05 -60.61 + 80. D(C 4,C 3,C 2,C 1) 173.58 -0.000277 0.02 173.59 + 81. D(C 4,C 3,C 2,H 13) -65.24 0.000118 -0.34 -65.58 + 82. D(C 8,C 3,C 2,H 14) 176.96 -0.000076 -0.08 176.88 + 83. D(C 8,C 3,C 2,H 13) 60.52 0.000085 -0.31 60.21 + 84. D(H 16,C 4,C 3,C 8) 55.75 -0.000033 0.52 56.27 + 85. D(H 16,C 4,C 3,C 2) -178.82 -0.000124 0.56 -178.26 + 86. D(C 5,C 4,C 3,H 15) 121.91 -0.000054 0.46 122.37 + 87. D(C 5,C 4,C 3,C 8) -122.91 -0.000039 0.48 -122.43 + 88. D(C 5,C 4,C 3,C 2) 2.52 -0.000130 0.53 3.05 + 89. D(H 17,C 5,C 4,H 16) -179.67 -0.000028 0.06 -179.61 + 90. D(H 17,C 5,C 4,C 3) -1.04 -0.000019 0.09 -0.94 + 91. D(C 6,C 5,C 4,H 16) 0.42 -0.000024 0.05 0.47 + 92. D(C 6,C 5,C 4,C 3) 179.05 -0.000015 0.08 179.14 + 93. D(H 18,C 6,C 5,H 17) -179.96 0.000001 -0.01 -179.96 + 94. D(H 18,C 6,C 5,C 4) -0.04 -0.000002 0.00 -0.04 + 95. D(C 7,C 6,C 5,H 17) 0.09 0.000007 -0.02 0.07 + 96. D(C 7,C 6,C 5,C 4) -180.00 0.000004 -0.02 -180.01 + 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000004 0.01 -0.04 + 98. D(H 20,C 7,C 6,H 18) -0.01 -0.000001 -0.00 -0.01 + 99. D(H 20,C 7,C 6,C 5) 179.94 -0.000007 0.02 179.96 + 100. D(H 19,C 7,C 6,H 18) -180.00 0.000001 -0.01 -180.01 + 101. D(H 21,C 8,C 3,H 15) 165.99 -0.000008 0.34 166.33 + 102. D(H 21,C 8,C 3,C 4) 50.09 -0.000201 0.41 50.50 + 103. D(H 21,C 8,C 3,C 2) -78.32 -0.000003 0.33 -78.00 + 104. D(C 9,C 8,C 3,H 15) -71.28 0.000125 0.06 -71.22 + 105. D(C 9,C 8,C 3,C 4) 172.82 -0.000068 0.13 172.94 + 106. D(C 9,C 8,C 3,C 2) 44.41 0.000130 0.04 44.45 + 107. D(H 23,C 9,C 8,H 21) -71.80 0.000178 -0.44 -72.24 + 108. D(H 23,C 9,C 8,C 3) 165.67 -0.000050 -0.11 165.57 + 109. D(C 0,C 9,C 8,H 22) -136.85 0.000037 -0.38 -137.23 + 110. D(C 0,C 9,C 8,H 21) 108.41 0.000227 -0.52 107.89 + 111. D(C 0,C 9,C 8,C 3) -14.12 -0.000002 -0.19 -14.30 + 112. D(H 23,C 9,C 0,H 10) -1.56 -0.000046 0.07 -1.49 + 113. D(H 23,C 9,C 0,C 1) 178.23 0.000085 0.15 178.38 + 114. D(C 8,C 9,C 0,H 10) 178.22 -0.000097 0.15 178.37 + 115. D(C 8,C 9,C 0,C 1) -1.99 0.000035 0.23 -1.76 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.992 %) +Internal coordinates : 0.000 s ( 1.308 %) +B/P matrices and projection : 0.001 s (28.365 %) +Hessian update/contruction : 0.000 s ( 5.118 %) +Making the step : 0.001 s (16.370 %) +Converting the step to Cartesian: 0.000 s ( 1.623 %) +Storing new data : 0.000 s ( 0.406 %) +Checking convergence : 0.000 s ( 0.564 %) +Final printing : 0.002 s (45.231 %) +Total time : 0.004 s + +Time for energy+gradient : 4.872 s +Time for complete geometry iter : 5.480 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.199394 -0.044978 -0.259313 + C -2.338980 1.076185 -0.781059 + C -0.876525 0.953341 -0.329757 + C -0.365534 -0.486511 -0.479450 + C 1.099581 -0.681594 -0.205891 + C 1.988615 0.255403 0.208208 + C 3.393064 -0.020335 0.468678 + C 4.295114 0.899810 0.881768 + C -1.213570 -1.440473 0.396100 + C -2.690757 -1.168793 0.285473 + H -4.293936 0.074904 -0.331520 + H -2.756910 2.052725 -0.451421 + H -2.398833 1.102397 -1.894660 + H -0.789836 1.256101 0.737090 + H -0.240518 1.653512 -0.909660 + H -0.546406 -0.794251 -1.538554 + H 1.468895 -1.716090 -0.344570 + H 1.656353 1.296886 0.364020 + H 3.724359 -1.063368 0.311584 + H 4.005254 1.950461 1.049957 + H 5.347484 0.635166 1.064591 + H -0.890761 -1.351525 1.460354 + H -1.000752 -2.497127 0.120826 + H -3.376007 -1.941848 0.673865 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.045978 -0.084997 -0.490031 + 1 C 6.0000 0 12.011 -4.420032 2.033695 -1.475988 + 2 C 6.0000 0 12.011 -1.656392 1.801554 -0.623150 + 3 C 6.0000 0 12.011 -0.690759 -0.919373 -0.906029 + 4 C 6.0000 0 12.011 2.077908 -1.288026 -0.389078 + 5 C 6.0000 0 12.011 3.757938 0.482642 0.393456 + 6 C 6.0000 0 12.011 6.411962 -0.038427 0.885672 + 7 C 6.0000 0 12.011 8.116588 1.700394 1.666301 + 8 C 6.0000 0 12.011 -2.293315 -2.722099 0.748520 + 9 C 6.0000 0 12.011 -5.084793 -2.208698 0.539466 + 10 H 1.0000 0 1.008 -8.114363 0.141547 -0.626482 + 11 H 1.0000 0 1.008 -5.209805 3.879088 -0.853063 + 12 H 1.0000 0 1.008 -4.533137 2.083228 -3.580389 + 13 H 1.0000 0 1.008 -1.492574 2.373686 1.392898 + 14 H 1.0000 0 1.008 -0.454513 3.124684 -1.719009 + 15 H 1.0000 0 1.008 -1.032557 -1.500917 -2.907446 + 16 H 1.0000 0 1.008 2.775809 -3.242941 -0.651143 + 17 H 1.0000 0 1.008 3.130054 2.450760 0.687898 + 18 H 1.0000 0 1.008 7.038019 -2.009473 0.588808 + 19 H 1.0000 0 1.008 7.568834 3.685837 1.984131 + 20 H 1.0000 0 1.008 10.105280 1.200290 2.011786 + 21 H 1.0000 0 1.008 -1.683295 -2.554011 2.759668 + 22 H 1.0000 0 1.008 -1.891147 -4.718886 0.228328 + 23 H 1.0000 0 1.008 -6.379729 -3.669561 1.273421 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506498475728 0.00000000 0.00000000 + C 2 1 0 1.535428514270 112.49813479 0.00000000 + C 3 2 1 1.535153094321 111.31031592 44.56711865 + C 4 3 2 1.503148222017 115.36720452 173.60077444 + C 5 4 3 1.356400851497 127.21146886 3.04544831 + C 6 5 4 1.454769024881 123.81351205 179.13788094 + C 7 6 5 1.353145574735 124.70447798 179.98936975 + C 4 3 2 1.547835363560 109.90932755 299.40193288 + C 1 2 3 1.348503758042 123.00460509 346.41179388 + H 1 2 3 1.103453020398 117.58124438 166.28207789 + H 2 1 3 1.112185177230 109.64466792 237.32997312 + H 2 1 3 1.115516410845 109.42537804 122.93135711 + H 3 2 1 1.112357704348 109.53317826 284.16185240 + H 3 2 1 1.109518534843 109.99097635 167.37448407 + H 4 3 2 1.117640264545 107.26488689 54.35103202 + H 5 4 3 1.107161395420 115.06193377 181.73970454 + H 6 5 4 1.104247281963 119.82769736 359.05526205 + H 7 6 5 1.105600420699 116.27377858 359.95935221 + H 8 7 6 1.102802968375 121.27784757 359.96155592 + H 8 7 6 1.100428650951 121.64817906 179.96220035 + H 9 4 3 1.115685294092 109.38568781 282.00735920 + H 9 4 3 1.112468211169 109.91447895 167.38801340 + H 10 1 2 1.103644549683 119.45395659 178.38026232 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846869540297 0.00000000 0.00000000 + C 2 1 0 2.901539390183 112.49813479 0.00000000 + C 3 2 1 2.901018921908 111.31031592 44.56711865 + C 4 3 2 2.840538478303 115.36720452 173.60077444 + C 5 4 3 2.563226137146 127.21146886 3.04544831 + C 6 5 4 2.749115045136 123.81351205 179.13788094 + C 7 6 5 2.557074555577 124.70447798 179.98936975 + C 4 3 2 2.924984937526 109.90932755 299.40193288 + C 1 2 3 2.548302793263 123.00460509 346.41179388 + H 1 2 3 2.085224010200 117.58124438 166.28207789 + H 2 1 3 2.101725395171 109.64466792 237.32997312 + H 2 1 3 2.108020514393 109.42537804 122.93135711 + H 3 2 1 2.102051424176 109.53317826 284.16185240 + H 3 2 1 2.096686171363 109.99097635 167.37448407 + H 4 3 2 2.112034016234 107.26488689 54.35103202 + H 5 4 3 2.092231823394 115.06193377 181.73970454 + H 6 5 4 2.086724947037 119.82769736 359.05526205 + H 7 6 5 2.089282008669 116.27377858 359.95935221 + H 8 7 6 2.083995589904 121.27784757 359.96155592 + H 8 7 6 2.079508780219 121.64817906 179.96220035 + H 9 4 3 2.108339657478 109.38568781 282.00735920 + H 9 4 3 2.102260251803 109.91447895 167.38801340 + H 10 1 2 2.085585948096 119.45395659 178.38026232 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4611 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11516 + la=0 lb=0: 1534 shell pairs + la=1 lb=0: 1739 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 282 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.076502644025 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.831e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104748 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6304896896202763 0.00e+00 3.57e-04 2.41e-03 3.31e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6305550085211280 -6.53e-05 1.53e-04 1.03e-03 3.39e-04 0.1 + 3 -388.6305616602602413 -6.65e-06 6.26e-05 4.10e-04 1.07e-04 0.1 + 4 -388.6305609220319184 7.38e-07 4.32e-05 4.17e-04 3.03e-04 0.1 + 5 -388.6305618869280352 -9.65e-07 3.35e-05 2.97e-04 9.03e-05 0.1 + 6 -388.6305616292294189 2.58e-07 2.35e-05 1.79e-04 1.09e-04 0.1 + 7 -388.6305619726196028 -3.43e-07 3.99e-06 4.05e-05 8.75e-06 0.1 + 8 -388.6305619693788458 3.24e-09 2.57e-06 3.10e-05 2.33e-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 : -388.63056197003607 Eh -10575.17522 eV + +Components: +Nuclear Repulsion : 485.07650264402491 Eh 13199.60269 eV +Electronic Energy : -873.70706461406098 Eh -23774.77791 eV +One Electron Energy: -1484.32181188746199 Eh -40390.44991 eV +Two Electron Energy: 610.61474727340101 Eh 16615.67200 eV + +Virial components: +Potential Energy : -772.53270625374216 Eh -21021.68366 eV +Kinetic Energy : 383.90214428370609 Eh 10446.50844 eV +Virial Ratio : 2.01231672642817 + +DFT components: +N(Alpha) : 37.000035400522 electrons +N(Beta) : 37.000035400522 electrons +N(Total) : 74.000070801044 electrons +E(X) : -56.321211937628 Eh +E(C) : -2.427272134604 Eh +E(XC) : -58.748484072232 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2408e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1034e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5670e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5074e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4276e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023059347 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653621316946 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000441778 0.000044606 -0.000021341 + 2 C : -0.000267700 0.000339259 -0.000169894 + 3 C : -0.000046343 0.000348799 -0.000068116 + 4 C : 0.000038377 -0.000114611 -0.000118678 + 5 C : 0.000260786 -0.000209870 -0.000100419 + 6 C : 0.000345140 0.000070293 0.000023091 + 7 C : 0.000322736 -0.000019319 0.000054624 + 8 C : 0.000301062 0.000134443 0.000098203 + 9 C : -0.000088666 -0.000388457 0.000161235 + 10 C : -0.000365673 -0.000278456 0.000136588 + 11 H : -0.000120891 0.000006504 -0.000004010 + 12 H : -0.000064570 0.000103386 -0.000019864 + 13 H : -0.000068264 0.000085135 -0.000077968 + 14 H : -0.000032455 0.000111304 0.000033791 + 15 H : -0.000009686 0.000127050 -0.000062982 + 16 H : 0.000030480 -0.000043994 -0.000075061 + 17 H : 0.000069196 -0.000079317 -0.000030955 + 18 H : 0.000088355 0.000045804 0.000019734 + 19 H : 0.000074496 -0.000009548 0.000012456 + 20 H : 0.000070003 0.000034280 0.000024223 + 21 H : 0.000056040 0.000015323 0.000016966 + 22 H : -0.000036891 -0.000103209 0.000100671 + 23 H : -0.000023271 -0.000139875 0.000025145 + 24 H : -0.000090483 -0.000079528 0.000042560 + +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 ... 0.0012831652 +RMS gradient ... 0.0001512225 +MAX gradient ... 0.0004417784 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000555701 0.000271223 0.000090631 + 2 C : 0.000019774 -0.000345830 -0.000741064 + 3 C : 0.000265215 0.000040172 0.000395805 + 4 C : -0.000146902 -0.000307358 0.000050118 + 5 C : 0.000060033 -0.000253781 0.000020004 + 6 C : 0.000020377 0.000525437 0.000014003 + 7 C : -0.000046528 -0.000523872 -0.000141406 + 8 C : -0.000185801 0.000163430 -0.000000653 + 9 C : 0.000140370 0.000136085 -0.000174242 + 10 C : 0.000252782 0.000005805 0.000051365 + 11 H : 0.000006298 -0.000067121 -0.000019847 + 12 H : 0.000070277 0.000024916 0.000199028 + 13 H : -0.000021920 0.000125820 0.000040649 + 14 H : 0.000044575 0.000114388 -0.000092671 + 15 H : -0.000124211 0.000129130 0.000026012 + 16 H : -0.000041918 0.000156956 -0.000022159 + 17 H : 0.000052929 -0.000090192 0.000040242 + 18 H : 0.000024992 0.000011224 0.000027303 + 19 H : 0.000091915 0.000017384 0.000020091 + 20 H : 0.000104028 0.000070434 0.000038997 + 21 H : 0.000063561 0.000006655 0.000015057 + 22 H : -0.000036424 -0.000151309 0.000005176 + 23 H : -0.000015596 -0.000024148 0.000121443 + 24 H : -0.000042125 -0.000035446 0.000036119 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000768558 -0.0000525815 -0.0002779482 + +Norm of the Cartesian gradient ... 0.0015765107 +RMS gradient ... 0.0001857936 +MAX gradient ... 0.0007410636 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.689 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.043 sec ( 6.3%) +RI-J Coulomb gradient .... 0.146 sec ( 21.2%) +XC gradient .... 0.467 sec ( 67.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653621317 Eh +Current gradient norm .... 0.001576511 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 .... 0.999876460 +Lowest eigenvalues of augmented Hessian: + -0.000007085 0.003652741 0.011349854 0.016153392 0.018620434 +Length of the computed step .... 0.015720243 +The final length of the internal step .... 0.015720243 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014659202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0042105212 RMS(Int)= 0.0014646317 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003544 +Previously predicted energy change .... -0.000023820 +Actually observed energy change .... -0.000028072 +Ratio of predicted to observed change .... 1.178525594 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000280725 0.0000050000 NO + RMS gradient 0.0000963566 0.0001000000 YES + MAX gradient 0.0002685597 0.0003000000 YES + RMS step 0.0014659202 0.0020000000 YES + MAX step 0.0062457550 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 0.36 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) 1.5065 0.000128 -0.0001 1.5064 + 2. B(C 2,C 1) 1.5354 0.000269 -0.0003 1.5351 + 3. B(C 3,C 2) 1.5352 0.000177 -0.0000 1.5351 + 4. B(C 4,C 3) 1.5031 0.000193 -0.0003 1.5029 + 5. B(C 5,C 4) 1.3564 0.000235 -0.0001 1.3563 + 6. B(C 6,C 5) 1.4548 0.000061 -0.0002 1.4546 + 7. B(C 7,C 6) 1.3531 0.000172 -0.0001 1.3531 + 8. B(C 8,C 3) 1.5478 -0.000052 0.0006 1.5485 + 9. B(C 9,C 8) 1.5060 0.000094 0.0001 1.5062 + 10. B(C 9,C 0) 1.3485 0.000232 -0.0001 1.3484 + 11. B(H 10,C 0) 1.1035 -0.000013 0.0001 1.1035 + 12. B(H 11,C 1) 1.1122 0.000054 -0.0001 1.1121 + 13. B(H 12,C 1) 1.1155 -0.000038 0.0001 1.1156 + 14. B(H 13,C 2) 1.1124 -0.000053 0.0001 1.1124 + 15. B(H 14,C 2) 1.1095 -0.000005 -0.0000 1.1095 + 16. B(H 15,C 3) 1.1176 -0.000015 0.0000 1.1176 + 17. B(H 16,C 4) 1.1072 0.000096 0.0000 1.1072 + 18. B(H 17,C 5) 1.1042 0.000008 0.0001 1.1043 + 19. B(H 18,C 6) 1.1056 0.000006 0.0001 1.1057 + 20. B(H 19,C 7) 1.1028 0.000048 0.0000 1.1028 + 21. B(H 20,C 7) 1.1004 0.000061 -0.0001 1.1004 + 22. B(H 21,C 8) 1.1157 -0.000019 -0.0000 1.1157 + 23. B(H 22,C 8) 1.1125 -0.000008 -0.0001 1.1124 + 24. B(H 23,C 9) 1.1036 0.000065 -0.0000 1.1036 + 25. A(C 9,C 0,H 10) 119.41 0.000072 -0.02 119.40 + 26. A(C 1,C 0,H 10) 117.58 0.000185 -0.05 117.53 + 27. A(C 1,C 0,C 9) 123.00 -0.000257 0.07 123.08 + 28. A(C 0,C 1,C 2) 112.50 0.000095 -0.00 112.50 + 29. A(H 11,C 1,H 12) 104.78 0.000017 0.03 104.81 + 30. A(C 0,C 1,H 11) 109.64 -0.000077 0.04 109.68 + 31. A(C 0,C 1,H 12) 109.43 0.000065 -0.09 109.33 + 32. A(C 2,C 1,H 12) 110.27 0.000063 -0.06 110.21 + 33. A(C 2,C 1,H 11) 109.94 -0.000170 0.09 110.03 + 34. A(H 13,C 2,H 14) 106.55 -0.000119 0.06 106.61 + 35. A(C 3,C 2,H 14) 110.49 0.000233 -0.03 110.46 + 36. A(C 1,C 2,H 14) 109.99 -0.000160 0.06 110.05 + 37. A(C 1,C 2,C 3) 111.31 -0.000070 0.02 111.33 + 38. A(C 3,C 2,H 13) 108.84 0.000069 -0.07 108.77 + 39. A(C 1,C 2,H 13) 109.53 0.000047 -0.04 109.49 + 40. A(C 2,C 3,C 4) 115.37 -0.000006 0.01 115.37 + 41. A(C 2,C 3,H 15) 107.26 -0.000088 0.04 107.31 + 42. A(C 8,C 3,H 15) 106.12 0.000049 -0.00 106.12 + 43. A(C 4,C 3,C 8) 110.55 0.000055 -0.05 110.51 + 44. A(C 2,C 3,C 8) 109.91 -0.000022 0.02 109.93 + 45. A(C 4,C 3,H 15) 107.13 0.000013 -0.02 107.11 + 46. A(C 5,C 4,H 16) 117.71 0.000003 -0.00 117.71 + 47. A(C 3,C 4,H 16) 115.06 0.000074 -0.03 115.03 + 48. A(C 3,C 4,C 5) 127.21 -0.000077 0.03 127.24 + 49. A(C 6,C 5,H 17) 116.36 0.000052 -0.02 116.34 + 50. A(C 4,C 5,H 17) 119.83 0.000121 -0.03 119.80 + 51. A(C 4,C 5,C 6) 123.81 -0.000173 0.05 123.86 + 52. A(C 5,C 6,H 18) 116.27 0.000227 -0.06 116.21 + 53. A(C 5,C 6,C 7) 124.70 -0.000253 0.06 124.77 + 54. A(C 7,C 6,H 18) 119.02 0.000026 0.00 119.02 + 55. A(H 19,C 7,H 20) 117.07 -0.000103 0.05 117.12 + 56. A(C 6,C 7,H 20) 121.65 -0.000050 0.01 121.66 + 57. A(C 6,C 7,H 19) 121.28 0.000153 -0.06 121.22 + 58. A(H 21,C 8,H 22) 104.86 -0.000129 0.07 104.93 + 59. A(C 3,C 8,C 9) 112.62 0.000023 0.01 112.63 + 60. A(C 9,C 8,H 22) 109.93 -0.000007 0.00 109.93 + 61. A(C 3,C 8,H 22) 109.91 0.000084 -0.00 109.91 + 62. A(C 9,C 8,H 21) 109.85 -0.000027 -0.02 109.83 + 63. A(C 3,C 8,H 21) 109.39 0.000045 -0.06 109.32 + 64. A(C 0,C 9,C 8) 123.37 0.000162 -0.03 123.33 + 65. A(C 8,C 9,H 23) 117.18 -0.000080 0.03 117.21 + 66. A(C 0,C 9,H 23) 119.45 -0.000082 0.00 119.46 + 67. D(H 11,C 1,C 0,C 9) -136.26 0.000078 -0.15 -136.41 + 68. D(H 12,C 1,C 0,C 9) 109.34 0.000064 -0.15 109.19 + 69. D(C 2,C 1,C 0,C 9) -13.59 -0.000130 -0.03 -13.62 + 70. D(H 11,C 1,C 0,H 10) 43.61 0.000128 -0.17 43.44 + 71. D(C 2,C 1,C 0,H 10) 166.28 -0.000080 -0.05 166.23 + 72. D(C 3,C 2,C 1,H 11) 167.07 -0.000010 0.07 167.14 + 73. D(H 13,C 2,C 1,H 12) 161.70 -0.000123 0.22 161.92 + 74. D(H 13,C 2,C 1,C 0) -75.84 0.000073 0.07 -75.77 + 75. D(C 3,C 2,C 1,H 12) -77.89 -0.000051 0.12 -77.77 + 76. D(C 3,C 2,C 1,C 0) 44.57 0.000146 -0.03 44.54 + 77. D(H 13,C 2,C 1,H 11) 46.67 -0.000083 0.17 46.83 + 78. D(C 4,C 3,C 2,H 14) 51.08 -0.000004 -0.01 51.08 + 79. D(C 8,C 3,C 2,C 1) -60.60 -0.000044 0.03 -60.57 + 80. D(C 4,C 3,C 2,C 1) 173.60 -0.000094 0.07 173.67 + 81. D(C 4,C 3,C 2,H 13) -65.58 -0.000034 -0.01 -65.60 + 82. D(C 8,C 3,C 2,H 14) 176.88 0.000046 -0.04 176.84 + 83. D(C 8,C 3,C 2,H 13) 60.22 0.000017 -0.05 60.16 + 84. D(H 16,C 4,C 3,C 8) 56.27 -0.000027 0.26 56.53 + 85. D(H 16,C 4,C 3,C 2) -178.26 -0.000016 0.26 -178.00 + 86. D(C 5,C 4,C 3,H 15) 122.37 -0.000129 0.36 122.73 + 87. D(C 5,C 4,C 3,C 8) -122.42 -0.000035 0.32 -122.11 + 88. D(C 5,C 4,C 3,C 2) 3.05 -0.000023 0.32 3.36 + 89. D(H 17,C 5,C 4,H 16) -179.61 0.000019 0.00 -179.61 + 90. D(H 17,C 5,C 4,C 3) -0.94 0.000027 -0.05 -1.00 + 91. D(C 6,C 5,C 4,H 16) 0.47 0.000019 -0.00 0.47 + 92. D(C 6,C 5,C 4,C 3) 179.14 0.000028 -0.06 179.08 + 93. D(H 18,C 6,C 5,H 17) -179.96 0.000007 -0.03 -179.99 + 94. D(H 18,C 6,C 5,C 4) -0.04 0.000006 -0.02 -0.07 + 95. D(C 7,C 6,C 5,H 17) 0.07 0.000005 -0.03 0.04 + 96. D(C 7,C 6,C 5,C 4) 179.99 0.000004 -0.02 179.97 + 97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.00 -0.04 + 98. D(H 20,C 7,C 6,H 18) -0.01 0.000001 -0.00 -0.01 + 99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.00 179.96 + 100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 179.99 + 101. D(H 21,C 8,C 3,H 15) 166.33 0.000056 -0.01 166.32 + 102. D(H 21,C 8,C 3,C 4) 50.50 -0.000015 0.04 50.55 + 103. D(H 21,C 8,C 3,C 2) -77.99 -0.000031 0.05 -77.94 + 104. D(C 9,C 8,C 3,H 15) -71.22 0.000069 -0.07 -71.29 + 105. D(C 9,C 8,C 3,C 4) 172.95 -0.000001 -0.02 172.93 + 106. D(C 9,C 8,C 3,C 2) 44.45 -0.000018 -0.01 44.45 + 107. D(H 23,C 9,C 8,H 21) -72.24 0.000067 -0.08 -72.32 + 108. D(H 23,C 9,C 8,C 3) 165.58 0.000012 0.00 165.58 + 109. D(C 0,C 9,C 8,H 22) -137.22 -0.000068 -0.06 -137.28 + 110. D(C 0,C 9,C 8,H 21) 107.89 0.000106 -0.13 107.76 + 111. D(C 0,C 9,C 8,C 3) -14.30 0.000052 -0.05 -14.34 + 112. D(H 23,C 9,C 0,H 10) -1.49 0.000001 0.04 -1.45 + 113. D(H 23,C 9,C 0,C 1) 178.38 0.000052 0.02 178.40 + 114. D(C 8,C 9,C 0,H 10) 178.38 -0.000040 0.09 178.47 + 115. D(C 8,C 9,C 0,C 1) -1.75 0.000012 0.07 -1.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.391 %) +Internal coordinates : 0.000 s ( 0.474 %) +B/P matrices and projection : 0.001 s (17.693 %) +Hessian update/contruction : 0.000 s ( 4.923 %) +Making the step : 0.001 s (14.233 %) +Converting the step to Cartesian: 0.000 s ( 1.318 %) +Storing new data : 0.000 s ( 0.433 %) +Checking convergence : 0.000 s ( 0.433 %) +Final printing : 0.003 s (60.103 %) +Total time : 0.005 s + +Time for energy+gradient : 4.716 s +Time for complete geometry iter : 5.324 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.198561 -0.044824 -0.256808 + C -2.339746 1.076097 -0.781468 + C -0.876658 0.953961 -0.333166 + C -0.365509 -0.485922 -0.481762 + C 1.099586 -0.680606 -0.209330 + C 1.988156 0.254991 0.208607 + C 3.392595 -0.020166 0.468892 + C 4.294511 0.898486 0.885381 + C -1.212147 -1.439684 0.396429 + C -2.689729 -1.168545 0.287709 + H -4.293250 0.075784 -0.326474 + H -2.758106 2.053088 -0.454147 + H -2.401096 1.098422 -1.895187 + H -0.788904 1.256651 0.733704 + H -0.240963 1.653197 -0.914446 + H -0.546978 -0.795661 -1.540187 + H 1.469265 -1.714488 -0.351747 + H 1.654974 1.295717 0.368096 + H 3.723873 -1.062769 0.308337 + H 4.003613 1.948339 1.056766 + H 5.346770 0.633333 1.067682 + H -0.887702 -1.347921 1.459929 + H -0.999351 -2.496494 0.122069 + H -3.374641 -1.940986 0.677778 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.044404 -0.084705 -0.485296 + 1 C 6.0000 0 12.011 -4.421480 2.033529 -1.476761 + 2 C 6.0000 0 12.011 -1.656643 1.802725 -0.629592 + 3 C 6.0000 0 12.011 -0.690712 -0.918260 -0.910398 + 4 C 6.0000 0 12.011 2.077917 -1.286159 -0.395577 + 5 C 6.0000 0 12.011 3.757070 0.481864 0.394210 + 6 C 6.0000 0 12.011 6.411075 -0.038109 0.886077 + 7 C 6.0000 0 12.011 8.115450 1.697893 1.673128 + 8 C 6.0000 0 12.011 -2.290626 -2.720608 0.749142 + 9 C 6.0000 0 12.011 -5.082850 -2.208230 0.543691 + 10 H 1.0000 0 1.008 -8.113067 0.143211 -0.616947 + 11 H 1.0000 0 1.008 -5.212065 3.879774 -0.858214 + 12 H 1.0000 0 1.008 -4.537415 2.075716 -3.581384 + 13 H 1.0000 0 1.008 -1.490812 2.374727 1.386499 + 14 H 1.0000 0 1.008 -0.455355 3.124089 -1.728053 + 15 H 1.0000 0 1.008 -1.033639 -1.503582 -2.910532 + 16 H 1.0000 0 1.008 2.776508 -3.239913 -0.664705 + 17 H 1.0000 0 1.008 3.127447 2.448551 0.695601 + 18 H 1.0000 0 1.008 7.037101 -2.008342 0.582673 + 19 H 1.0000 0 1.008 7.565732 3.681826 1.996999 + 20 H 1.0000 0 1.008 10.103931 1.196825 2.017627 + 21 H 1.0000 0 1.008 -1.677514 -2.547202 2.758865 + 22 H 1.0000 0 1.008 -1.888499 -4.717690 0.230676 + 23 H 1.0000 0 1.008 -6.377148 -3.667933 1.280814 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506418012278 0.00000000 0.00000000 + C 2 1 0 1.535096607012 112.48541033 0.00000000 + C 3 2 1 1.535127641634 111.32805414 44.53813894 + C 4 3 2 1.502872073914 115.37593406 173.67356964 + C 5 4 3 1.356307347460 127.24109527 3.35811637 + C 6 5 4 1.454616489769 123.86182549 179.08095631 + C 7 6 5 1.353084940673 124.76555014 179.96807790 + C 4 3 2 1.548443064969 109.92436424 299.43899687 + C 1 2 3 1.348390826431 123.06741663 346.38870471 + H 1 2 3 1.103514451853 117.53116244 166.23780788 + H 2 1 3 1.112058596855 109.67795598 237.20112267 + H 2 1 3 1.115630247170 109.34320073 122.79558464 + H 3 2 1 1.112444652205 109.48779704 284.23335867 + H 3 2 1 1.109470285768 110.05643829 167.36698324 + H 4 3 2 1.117646565547 107.31026247 54.41687579 + H 5 4 3 1.107184560192 115.03334544 181.99832236 + H 6 5 4 1.104335982783 119.79666211 359.00220043 + H 7 6 5 1.105686690652 116.21010731 359.93484781 + H 8 7 6 1.102807373064 121.22102729 359.95903121 + H 8 7 6 1.100358717983 121.65604240 179.95837118 + H 9 4 3 1.115668890722 109.32702427 282.06076655 + H 9 4 3 1.112386603546 109.91948955 167.38580611 + H 10 1 2 1.103596464858 119.46180927 178.39816176 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846717486411 0.00000000 0.00000000 + C 2 1 0 2.900912176365 112.48541033 0.00000000 + C 3 2 1 2.900970823301 111.32805414 44.53813894 + C 4 3 2 2.840016634016 115.37593406 173.67356964 + C 5 4 3 2.563049440124 127.24109527 3.35811637 + C 6 5 4 2.748826795550 123.86182549 179.08095631 + C 7 6 5 2.556959973805 124.76555014 179.96807790 + C 4 3 2 2.926133326762 109.92436424 299.43899687 + C 1 2 3 2.548089383447 123.06741663 346.38870471 + H 1 2 3 2.085340098826 117.53116244 166.23780788 + H 2 1 3 2.101486192930 109.67795598 237.20112267 + H 2 1 3 2.108235633869 109.34320073 122.79558464 + H 3 2 1 2.102215731812 109.48779704 284.23335867 + H 3 2 1 2.096594993825 110.05643829 167.36698324 + H 4 3 2 2.112045923402 107.31026247 54.41687579 + H 5 4 3 2.092275598470 115.03334544 181.99832236 + H 6 5 4 2.086892567294 119.79666211 359.00220043 + H 7 6 5 2.089445035254 116.21010731 359.93484781 + H 8 7 6 2.084003913560 121.22102729 359.95903121 + H 8 7 6 2.079376626060 121.65604240 179.95837118 + H 9 4 3 2.108308659601 109.32702427 282.06076655 + H 9 4 3 2.102106035744 109.91948955 167.38580611 + H 10 1 2 2.085495080944 119.46180927 178.39816176 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4612 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11517 + la=0 lb=0: 1534 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 282 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.091696343616 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.835e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104746 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6305464087199653 0.00e+00 1.67e-04 1.07e-03 1.46e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6305638382455072 -1.74e-05 7.64e-05 4.78e-04 1.48e-04 0.1 + 3 -388.6305655903257730 -1.75e-06 1.42e-05 1.35e-04 2.33e-05 0.1 + 4 -388.6305655544373394 3.59e-08 9.34e-06 1.24e-04 7.27e-05 0.1 + 5 -388.6305656060620777 -5.16e-08 8.15e-06 8.50e-05 2.46e-05 0.1 + 6 -388.6305655913619148 1.47e-08 5.02e-06 5.20e-05 2.54e-05 0.1 + 7 -388.6305656115537204 -2.02e-08 2.21e-06 2.59e-05 6.17e-06 0.1 + 8 -388.6305656106861761 8.68e-10 1.45e-06 1.84e-05 1.53e-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 : -388.63056561191274 Eh -10575.17532 eV + +Components: +Nuclear Repulsion : 485.09169634361569 Eh 13200.01613 eV +Electronic Energy : -873.72226195552844 Eh -23775.19146 eV +One Electron Energy: -1484.35156055349853 Eh -40391.25941 eV +Two Electron Energy: 610.62929859797009 Eh 16616.06796 eV + +Virial components: +Potential Energy : -772.53348845439734 Eh -21021.70494 eV +Kinetic Energy : 383.90292284248460 Eh 10446.52962 eV +Virial Ratio : 2.01231468292667 + +DFT components: +N(Alpha) : 37.000036370072 electrons +N(Beta) : 37.000036370072 electrons +N(Total) : 74.000072740143 electrons +E(X) : -56.321389483146 Eh +E(C) : -2.427279955050 Eh +E(XC) : -58.748669438196 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.6754e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8437e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4543e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3116e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1156e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023060594 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653626206054 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000441780 0.000044588 -0.000020620 + 2 C : -0.000268045 0.000339072 -0.000170030 + 3 C : -0.000046369 0.000348838 -0.000068932 + 4 C : 0.000038346 -0.000114501 -0.000119200 + 5 C : 0.000260870 -0.000209605 -0.000101409 + 6 C : 0.000345375 0.000070345 0.000023313 + 7 C : 0.000322852 -0.000019194 0.000054705 + 8 C : 0.000300938 0.000134229 0.000098778 + 9 C : -0.000088601 -0.000388354 0.000161518 + 10 C : -0.000365642 -0.000278512 0.000137445 + 11 H : -0.000120883 0.000006530 -0.000003759 + 12 H : -0.000064601 0.000103357 -0.000019921 + 13 H : -0.000068366 0.000085005 -0.000077863 + 14 H : -0.000032517 0.000111278 0.000033336 + 15 H : -0.000009655 0.000127023 -0.000063301 + 16 H : 0.000030563 -0.000044043 -0.000075230 + 17 H : 0.000069223 -0.000079273 -0.000031356 + 18 H : 0.000088412 0.000045863 0.000019904 + 19 H : 0.000074523 -0.000009521 0.000012453 + 20 H : 0.000069977 0.000034213 0.000024364 + 21 H : 0.000056010 0.000015289 0.000017037 + 22 H : -0.000036939 -0.000103200 0.000100715 + 23 H : -0.000023275 -0.000139924 0.000025291 + 24 H : -0.000090416 -0.000079503 0.000042761 + +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 ... 0.0012835595 +RMS gradient ... 0.0001512689 +MAX gradient ... 0.0004417797 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000221774 0.000143364 0.000034266 + 2 C : -0.000022980 -0.000072481 -0.000385684 + 3 C : 0.000183995 0.000118058 0.000079571 + 4 C : 0.000061506 -0.000102658 0.000063031 + 5 C : -0.000089801 -0.000062016 0.000000907 + 6 C : 0.000104845 0.000145089 -0.000033329 + 7 C : -0.000098253 -0.000150215 -0.000061955 + 8 C : -0.000007067 0.000073354 0.000016507 + 9 C : 0.000138159 -0.000091914 -0.000053932 + 10 C : 0.000024674 -0.000068905 0.000048488 + 11 H : -0.000007668 -0.000022225 0.000003130 + 12 H : 0.000030498 -0.000010533 0.000146557 + 13 H : 0.000013416 0.000020014 0.000000052 + 14 H : -0.000020759 0.000016686 -0.000024059 + 15 H : -0.000095813 0.000062218 0.000004629 + 16 H : 0.000008594 0.000108113 -0.000033521 + 17 H : 0.000029601 -0.000096053 0.000024050 + 18 H : 0.000019120 0.000032186 0.000036903 + 19 H : 0.000039888 -0.000020935 0.000003657 + 20 H : 0.000018393 0.000047259 0.000014040 + 21 H : 0.000037344 -0.000008750 0.000005640 + 22 H : -0.000030121 -0.000043868 0.000004321 + 23 H : -0.000065873 -0.000003949 0.000077703 + 24 H : -0.000049924 -0.000011840 0.000029027 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000797569 -0.0000506836 -0.0002816997 + +Norm of the Cartesian gradient ... 0.0007143016 +RMS gradient ... 0.0000841813 +MAX gradient ... 0.0003856838 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.762 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.036 sec ( 4.7%) +RI-J Coulomb gradient .... 0.165 sec ( 21.7%) +XC gradient .... 0.524 sec ( 68.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653626206 Eh +Current gradient norm .... 0.000714302 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 .... 0.999905418 +Lowest eigenvalues of augmented Hessian: + -0.000003130 0.003675321 0.008730888 0.016156347 0.019051786 +Length of the computed step .... 0.013754648 +The final length of the internal step .... 0.013754648 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012826275 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0037096540 RMS(Int)= 0.5858915742 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001565 +Previously predicted energy change .... -0.000003544 +Actually observed energy change .... -0.000004889 +Ratio of predicted to observed change .... 1.379707997 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000048891 0.0000050000 YES + RMS gradient 0.0000541767 0.0001000000 YES + MAX gradient 0.0001594708 0.0003000000 YES + RMS step 0.0012826275 0.0020000000 YES + MAX step 0.0063863628 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.08 + Max(Dihed) 0.37 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) 1.5064 0.000089 -0.0002 1.5063 + 2. B(C 2,C 1) 1.5351 0.000130 -0.0004 1.5347 + 3. B(C 3,C 2) 1.5351 0.000149 -0.0002 1.5349 + 4. B(C 4,C 3) 1.5029 0.000055 -0.0001 1.5027 + 5. B(C 5,C 4) 1.3563 0.000159 -0.0001 1.3562 + 6. B(C 6,C 5) 1.4546 -0.000006 -0.0000 1.4546 + 7. B(C 7,C 6) 1.3531 0.000124 -0.0001 1.3530 + 8. B(C 8,C 3) 1.5484 0.000148 0.0001 1.5485 + 9. B(C 9,C 8) 1.5062 0.000132 -0.0001 1.5061 + 10. B(C 9,C 0) 1.3484 0.000148 -0.0001 1.3483 + 11. B(H 10,C 0) 1.1035 0.000005 0.0000 1.1035 + 12. B(H 11,C 1) 1.1121 0.000022 -0.0001 1.1120 + 13. B(H 12,C 1) 1.1156 -0.000002 0.0001 1.1157 + 14. B(H 13,C 2) 1.1124 -0.000019 0.0001 1.1125 + 15. B(H 14,C 2) 1.1095 -0.000019 0.0000 1.1095 + 16. B(H 15,C 3) 1.1176 0.000001 -0.0000 1.1176 + 17. B(H 16,C 4) 1.1072 0.000096 -0.0001 1.1071 + 18. B(H 17,C 5) 1.1043 0.000031 0.0000 1.1043 + 19. B(H 18,C 6) 1.1057 0.000029 0.0000 1.1057 + 20. B(H 19,C 7) 1.1028 0.000045 -0.0000 1.1028 + 21. B(H 20,C 7) 1.1004 0.000038 -0.0001 1.1003 + 22. B(H 21,C 8) 1.1157 -0.000009 -0.0000 1.1157 + 23. B(H 22,C 8) 1.1124 -0.000026 0.0000 1.1124 + 24. B(H 23,C 9) 1.1036 0.000050 -0.0001 1.1035 + 25. A(C 9,C 0,H 10) 119.40 0.000007 -0.01 119.39 + 26. A(C 1,C 0,H 10) 117.53 0.000060 -0.03 117.50 + 27. A(C 1,C 0,C 9) 123.07 -0.000068 0.04 123.11 + 28. A(C 0,C 1,C 2) 112.49 0.000052 -0.00 112.48 + 29. A(H 11,C 1,H 12) 104.81 0.000050 -0.03 104.78 + 30. A(C 0,C 1,H 11) 109.68 -0.000064 0.04 109.72 + 31. A(C 0,C 1,H 12) 109.34 0.000034 -0.06 109.28 + 32. A(C 2,C 1,H 12) 110.21 0.000010 -0.04 110.18 + 33. A(C 2,C 1,H 11) 110.03 -0.000083 0.08 110.11 + 34. A(H 13,C 2,H 14) 106.61 -0.000041 0.02 106.62 + 35. A(C 3,C 2,H 14) 110.47 0.000150 -0.05 110.42 + 36. A(C 1,C 2,H 14) 110.06 -0.000095 0.06 110.11 + 37. A(C 1,C 2,C 3) 111.33 -0.000020 0.02 111.35 + 38. A(C 3,C 2,H 13) 108.77 0.000020 -0.04 108.73 + 39. A(C 1,C 2,H 13) 109.49 -0.000015 -0.01 109.48 + 40. A(C 2,C 3,C 4) 115.38 0.000042 -0.01 115.37 + 41. A(C 2,C 3,H 15) 107.31 -0.000075 0.06 107.37 + 42. A(C 8,C 3,H 15) 106.12 0.000065 -0.02 106.10 + 43. A(C 4,C 3,C 8) 110.51 0.000013 -0.03 110.48 + 44. A(C 2,C 3,C 8) 109.92 -0.000015 0.00 109.93 + 45. A(C 4,C 3,H 15) 107.10 -0.000030 0.00 107.10 + 46. A(C 5,C 4,H 16) 117.71 -0.000021 0.00 117.71 + 47. A(C 3,C 4,H 16) 115.03 -0.000006 -0.01 115.02 + 48. A(C 3,C 4,C 5) 127.24 0.000027 0.01 127.25 + 49. A(C 6,C 5,H 17) 116.34 -0.000025 -0.00 116.34 + 50. A(C 4,C 5,H 17) 119.80 0.000049 -0.02 119.78 + 51. A(C 4,C 5,C 6) 123.86 -0.000024 0.02 123.88 + 52. A(C 5,C 6,H 18) 116.21 0.000071 -0.04 116.17 + 53. A(C 5,C 6,C 7) 124.77 -0.000072 0.04 124.81 + 54. A(C 7,C 6,H 18) 119.02 0.000001 0.00 119.02 + 55. A(H 19,C 7,H 20) 117.12 -0.000024 0.02 117.14 + 56. A(C 6,C 7,H 20) 121.66 -0.000017 0.01 121.66 + 57. A(C 6,C 7,H 19) 121.22 0.000040 -0.03 121.19 + 58. A(H 21,C 8,H 22) 104.93 -0.000037 0.04 104.97 + 59. A(C 3,C 8,C 9) 112.62 0.000011 -0.01 112.61 + 60. A(C 9,C 8,H 22) 109.93 -0.000066 0.02 109.95 + 61. A(C 3,C 8,H 22) 109.92 0.000101 -0.03 109.89 + 62. A(C 9,C 8,H 21) 109.83 -0.000024 0.01 109.84 + 63. A(C 3,C 8,H 21) 109.33 0.000011 -0.03 109.30 + 64. A(C 0,C 9,C 8) 123.32 0.000035 -0.02 123.30 + 65. A(C 8,C 9,H 23) 117.21 0.000005 0.01 117.23 + 66. A(C 0,C 9,H 23) 119.46 -0.000040 0.01 119.47 + 67. D(H 11,C 1,C 0,C 9) -136.41 0.000056 -0.08 -136.49 + 68. D(H 12,C 1,C 0,C 9) 109.18 0.000012 -0.04 109.15 + 69. D(C 2,C 1,C 0,C 9) -13.61 -0.000061 0.05 -13.56 + 70. D(H 11,C 1,C 0,H 10) 43.44 0.000066 -0.08 43.36 + 71. D(C 2,C 1,C 0,H 10) 166.24 -0.000050 0.05 166.28 + 72. D(C 3,C 2,C 1,H 11) 167.14 -0.000043 0.04 167.18 + 73. D(H 13,C 2,C 1,H 12) 161.93 -0.000026 0.07 162.00 + 74. D(H 13,C 2,C 1,C 0) -75.77 0.000061 -0.03 -75.79 + 75. D(C 3,C 2,C 1,H 12) -77.77 -0.000024 0.04 -77.73 + 76. D(C 3,C 2,C 1,C 0) 44.54 0.000063 -0.06 44.47 + 77. D(H 13,C 2,C 1,H 11) 46.83 -0.000045 0.08 46.91 + 78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 -0.00 51.08 + 79. D(C 8,C 3,C 2,C 1) -60.56 0.000012 -0.00 -60.56 + 80. D(C 4,C 3,C 2,C 1) 173.67 -0.000026 0.05 173.72 + 81. D(C 4,C 3,C 2,H 13) -65.60 -0.000043 0.03 -65.57 + 82. D(C 8,C 3,C 2,H 14) 176.85 0.000042 -0.05 176.79 + 83. D(C 8,C 3,C 2,H 13) 60.17 -0.000006 -0.02 60.15 + 84. D(H 16,C 4,C 3,C 8) 56.54 -0.000025 0.26 56.80 + 85. D(H 16,C 4,C 3,C 2) -178.00 -0.000002 0.23 -177.77 + 86. D(C 5,C 4,C 3,H 15) 122.73 -0.000095 0.37 123.10 + 87. D(C 5,C 4,C 3,C 8) -122.10 -0.000028 0.33 -121.78 + 88. D(C 5,C 4,C 3,C 2) 3.36 -0.000004 0.30 3.65 + 89. D(H 17,C 5,C 4,H 16) -179.61 0.000021 -0.02 -179.62 + 90. D(H 17,C 5,C 4,C 3) -1.00 0.000024 -0.08 -1.08 + 91. D(C 6,C 5,C 4,H 16) 0.47 0.000016 -0.01 0.47 + 92. D(C 6,C 5,C 4,C 3) 179.08 0.000019 -0.07 179.01 + 93. D(H 18,C 6,C 5,H 17) -179.99 0.000001 -0.01 -180.00 + 94. D(H 18,C 6,C 5,C 4) -0.07 0.000005 -0.02 -0.09 + 95. D(C 7,C 6,C 5,H 17) 0.04 -0.000002 -0.00 0.04 + 96. D(C 7,C 6,C 5,C 4) 179.97 0.000003 -0.02 179.95 + 97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.01 -0.05 + 98. D(H 20,C 7,C 6,H 18) -0.01 0.000000 0.00 -0.01 + 99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.01 179.95 + 100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 180.00 + 101. D(H 21,C 8,C 3,H 15) 166.33 0.000031 0.02 166.35 + 102. D(H 21,C 8,C 3,C 4) 50.55 0.000024 0.04 50.59 + 103. D(H 21,C 8,C 3,C 2) -77.94 -0.000028 0.08 -77.86 + 104. D(C 9,C 8,C 3,H 15) -71.29 0.000017 0.00 -71.28 + 105. D(C 9,C 8,C 3,C 4) 172.93 0.000009 0.03 172.96 + 106. D(C 9,C 8,C 3,C 2) 44.45 -0.000043 0.07 44.51 + 107. D(H 23,C 9,C 8,H 21) -72.32 0.000032 -0.11 -72.44 + 108. D(H 23,C 9,C 8,C 3) 165.58 0.000027 -0.08 165.50 + 109. D(C 0,C 9,C 8,H 22) -137.27 -0.000050 -0.06 -137.34 + 110. D(C 0,C 9,C 8,H 21) 107.76 0.000045 -0.13 107.63 + 111. D(C 0,C 9,C 8,C 3) -14.34 0.000040 -0.09 -14.43 + 112. D(H 23,C 9,C 0,H 10) -1.45 0.000008 0.02 -1.42 + 113. D(H 23,C 9,C 0,C 1) 178.40 0.000018 0.02 178.42 + 114. D(C 8,C 9,C 0,H 10) 178.47 -0.000005 0.04 178.51 + 115. D(C 8,C 9,C 0,C 1) -1.68 0.000005 0.04 -1.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.392 %) +Internal coordinates : 0.000 s ( 0.454 %) +B/P matrices and projection : 0.001 s (20.491 %) +Hessian update/contruction : 0.000 s ( 5.380 %) +Making the step : 0.001 s (16.265 %) +Converting the step to Cartesian: 0.000 s ( 1.443 %) +Storing new data : 0.000 s ( 0.454 %) +Checking convergence : 0.000 s ( 0.577 %) +Final printing : 0.003 s (54.525 %) +Total time : 0.005 s + +Time for energy+gradient : 4.955 s +Time for complete geometry iter : 5.594 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.197705 -0.044826 -0.255039 + C -2.340213 1.076117 -0.781361 + C -0.876608 0.954182 -0.335894 + C -0.365777 -0.485662 -0.483716 + C 1.099474 -0.679923 -0.212642 + C 1.987317 0.254612 0.208728 + C 3.391804 -0.020170 0.468891 + C 4.293384 0.897229 0.888471 + C -1.210754 -1.438433 0.397254 + C -2.688492 -1.168204 0.289500 + H -4.292492 0.075789 -0.323582 + H -2.758832 2.053446 -0.455638 + H -2.403180 1.096484 -1.895098 + H -0.786915 1.257414 0.730721 + H -0.240955 1.652168 -0.918755 + H -0.548549 -0.797662 -1.541239 + H 1.469686 -1.713047 -0.358364 + H 1.653273 1.294606 0.371178 + H 3.723236 -1.062273 0.305375 + H 4.001852 1.946380 1.062766 + H 5.345547 0.631772 1.070465 + H -0.884948 -1.343931 1.460094 + H -0.997323 -2.495444 0.124153 + H -3.372826 -1.940626 0.680387 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.042787 -0.084709 -0.481954 + 1 C 6.0000 0 12.011 -4.422362 2.033566 -1.476558 + 2 C 6.0000 0 12.011 -1.656550 1.803143 -0.634748 + 3 C 6.0000 0 12.011 -0.691219 -0.917767 -0.914090 + 4 C 6.0000 0 12.011 2.077705 -1.284868 -0.401834 + 5 C 6.0000 0 12.011 3.755484 0.481147 0.394439 + 6 C 6.0000 0 12.011 6.409580 -0.038116 0.886076 + 7 C 6.0000 0 12.011 8.113321 1.695518 1.678968 + 8 C 6.0000 0 12.011 -2.287994 -2.718244 0.750701 + 9 C 6.0000 0 12.011 -5.080513 -2.207585 0.547075 + 10 H 1.0000 0 1.008 -8.111634 0.143221 -0.611481 + 11 H 1.0000 0 1.008 -5.213438 3.880450 -0.861030 + 12 H 1.0000 0 1.008 -4.541352 2.072054 -3.581217 + 13 H 1.0000 0 1.008 -1.487054 2.376168 1.380863 + 14 H 1.0000 0 1.008 -0.455339 3.122145 -1.736196 + 15 H 1.0000 0 1.008 -1.036608 -1.507363 -2.912519 + 16 H 1.0000 0 1.008 2.777304 -3.237189 -0.677209 + 17 H 1.0000 0 1.008 3.124233 2.446451 0.701424 + 18 H 1.0000 0 1.008 7.035896 -2.007405 0.577074 + 19 H 1.0000 0 1.008 7.562405 3.678125 2.008337 + 20 H 1.0000 0 1.008 10.101619 1.193877 2.022886 + 21 H 1.0000 0 1.008 -1.672309 -2.539661 2.759177 + 22 H 1.0000 0 1.008 -1.884667 -4.715707 0.234614 + 23 H 1.0000 0 1.008 -6.373718 -3.667251 1.285745 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506260487666 0.00000000 0.00000000 + C 2 1 0 1.534747202571 112.47930027 0.00000000 + C 3 2 1 1.534910148877 111.34338106 44.47283893 + C 4 3 2 1.502724254936 115.36624645 173.72525225 + C 5 4 3 1.356161095261 127.25142821 3.65222936 + C 6 5 4 1.454570038481 123.88492298 179.00894203 + C 7 6 5 1.352965990342 124.80627982 179.95169540 + C 4 3 2 1.548504650082 109.92450147 299.43961435 + C 1 2 3 1.348257337453 123.10538842 346.43702953 + H 1 2 3 1.103541650612 117.49857780 166.28396732 + H 2 1 3 1.111984467439 109.71885162 237.07228430 + H 2 1 3 1.115701957169 109.28479905 122.70852243 + H 3 2 1 1.112502572398 109.48212352 284.20670611 + H 3 2 1 1.109489359721 110.11476551 167.29296380 + H 4 3 2 1.117633898459 107.37188216 54.43023373 + H 5 4 3 1.107084625526 115.02136248 182.22765893 + H 6 5 4 1.104337936594 119.77732537 358.91738723 + H 7 6 5 1.105695402343 116.16916818 359.91027466 + H 8 7 6 1.102763184561 121.19482443 359.95394149 + H 8 7 6 1.100288579689 121.66359391 179.95008571 + H 9 4 3 1.115665226352 109.29966993 282.14294189 + H 9 4 3 1.112389641147 109.89413722 167.44582836 + H 10 1 2 1.103513581279 119.47632044 178.41994842 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846419808036 0.00000000 0.00000000 + C 2 1 0 2.900251897660 112.47930027 0.00000000 + C 3 2 1 2.900559821555 111.34338106 44.47283893 + C 4 3 2 2.839737296629 115.36624645 173.72525225 + C 5 4 3 2.562773063521 127.25142821 3.65222936 + C 6 5 4 2.748739015337 123.88492298 179.00894203 + C 7 6 5 2.556735190255 124.80627982 179.95169540 + C 4 3 2 2.926249705759 109.92450147 299.43961435 + C 1 2 3 2.547837125835 123.10538842 346.43702953 + H 1 2 3 2.085391497033 117.49857780 166.28396732 + H 2 1 3 2.101346108635 109.71885162 237.07228430 + H 2 1 3 2.108371146129 109.28479905 122.70852243 + H 3 2 1 2.102325185115 109.48212352 284.20670611 + H 3 2 1 2.096631038372 110.11476551 167.29296380 + H 4 3 2 2.112021986074 107.37188216 54.43023373 + H 5 4 3 2.092086749319 115.02136248 182.22765893 + H 6 5 4 2.086896259462 119.77732537 358.91738723 + H 7 6 5 2.089461497964 116.16916818 359.91027466 + H 8 7 6 2.083920409391 121.19482443 359.95394149 + H 8 7 6 2.079244083894 121.66359391 179.95008571 + H 9 4 3 2.108301734945 109.29966993 282.14294189 + H 9 4 3 2.102111775979 109.89413722 167.44582836 + H 10 1 2 2.085338453680 119.47632044 178.41994842 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4613 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11518 + la=0 lb=0: 1534 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 283 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.145916287731 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.834e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104744 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 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 -388.6305489985551844 0.00e+00 1.47e-04 9.64e-04 1.34e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6305624161344099 -1.34e-05 6.72e-05 4.31e-04 1.34e-04 0.2 + 3 -388.6305637518686922 -1.34e-06 1.28e-05 1.33e-04 2.08e-05 0.1 + 4 -388.6305637242734861 2.76e-08 8.25e-06 1.22e-04 6.47e-05 0.1 + 5 -388.6305637630233036 -3.87e-08 7.74e-06 6.30e-05 2.24e-05 0.1 + 6 -388.6305637504063384 1.26e-08 4.88e-06 3.88e-05 2.23e-05 0.1 + 7 -388.6305637664880237 -1.61e-08 1.92e-06 1.52e-05 3.09e-06 0.1 + 8 -388.6305637672056150 -7.18e-10 1.17e-06 1.12e-05 6.91e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.63056376764388 Eh -10575.17527 eV + +Components: +Nuclear Repulsion : 485.14591628773081 Eh 13201.49153 eV +Electronic Energy : -873.77648005537469 Eh -23776.66680 eV +One Electron Energy: -1484.45883524115197 Eh -40394.17851 eV +Two Electron Energy: 610.68235518577728 Eh 16617.51170 eV + +Virial components: +Potential Energy : -772.53619584538342 Eh -21021.77862 eV +Kinetic Energy : 383.90563207773954 Eh 10446.60334 eV +Virial Ratio : 2.01230753418316 + +DFT components: +N(Alpha) : 37.000036974608 electrons +N(Beta) : 37.000036974608 electrons +N(Total) : 74.000073949216 electrons +E(X) : -56.322034587240 Eh +E(C) : -2.427334410953 Eh +E(XC) : -58.749368998194 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.1759e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1188e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1662e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1748e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.9144e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.1375e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023064322 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653628089343 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000441806 0.000044509 -0.000020127 + 2 C : -0.000268419 0.000338957 -0.000170068 + 3 C : -0.000046329 0.000348766 -0.000069584 + 4 C : 0.000038214 -0.000114480 -0.000119622 + 5 C : 0.000260931 -0.000209415 -0.000102379 + 6 C : 0.000345609 0.000070463 0.000023401 + 7 C : 0.000323091 -0.000019115 0.000054759 + 8 C : 0.000300909 0.000134065 0.000099325 + 9 C : -0.000088623 -0.000388159 0.000161879 + 10 C : -0.000365595 -0.000278537 0.000138089 + 11 H : -0.000120896 0.000006530 -0.000003604 + 12 H : -0.000064656 0.000103378 -0.000019931 + 13 H : -0.000068463 0.000084934 -0.000077769 + 14 H : -0.000032531 0.000111273 0.000033004 + 15 H : -0.000009600 0.000126953 -0.000063606 + 16 H : 0.000030545 -0.000044126 -0.000075314 + 17 H : 0.000069279 -0.000079260 -0.000031744 + 18 H : 0.000088486 0.000045942 0.000020019 + 19 H : 0.000074562 -0.000009500 0.000012449 + 20 H : 0.000069965 0.000034163 0.000024498 + 21 H : 0.000055985 0.000015263 0.000017108 + 22 H : -0.000037004 -0.000103142 0.000100823 + 23 H : -0.000023273 -0.000139946 0.000025475 + 24 H : -0.000090379 -0.000079517 0.000042919 + +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 ... 0.0012839622 +RMS gradient ... 0.0001513164 +MAX gradient ... 0.0004418063 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000048185 0.000024310 -0.000001344 + 2 C : -0.000012394 0.000039351 -0.000064650 + 3 C : 0.000032415 0.000035620 -0.000061859 + 4 C : 0.000075854 0.000028310 0.000057983 + 5 C : -0.000097211 0.000056822 0.000011146 + 6 C : 0.000056792 -0.000106074 -0.000058389 + 7 C : -0.000054998 0.000091783 0.000006992 + 8 C : 0.000045863 -0.000023840 0.000003156 + 9 C : 0.000077051 -0.000075749 -0.000002552 + 10 C : -0.000075509 -0.000048469 0.000013786 + 11 H : -0.000008838 0.000004255 0.000009384 + 12 H : -0.000003471 -0.000021198 0.000049708 + 13 H : 0.000016430 -0.000012691 -0.000009447 + 14 H : -0.000028152 -0.000020559 0.000013813 + 15 H : -0.000026350 0.000002241 -0.000009547 + 16 H : 0.000027783 0.000028276 -0.000026494 + 17 H : -0.000003388 -0.000031945 0.000016163 + 18 H : 0.000014516 0.000017150 0.000021846 + 19 H : 0.000002024 -0.000017658 -0.000000187 + 20 H : -0.000011708 0.000005520 -0.000002467 + 21 H : 0.000002620 -0.000003743 0.000000326 + 22 H : -0.000015063 0.000017154 0.000004862 + 23 H : -0.000048786 0.000000154 0.000014606 + 24 H : -0.000013663 0.000010979 0.000013164 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000858915 -0.0000505219 -0.0002839508 + +Norm of the Cartesian gradient ... 0.0003227407 +RMS gradient ... 0.0000380354 +MAX gradient ... 0.0001060742 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.735 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.033 sec ( 4.6%) +RI-J Coulomb gradient .... 0.171 sec ( 23.2%) +XC gradient .... 0.499 sec ( 67.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 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 .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.653628089 Eh +Current gradient norm .... 0.000322741 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 .... 0.999982234 +Lowest eigenvalues of augmented Hessian: + -0.000000497 0.003641369 0.007216077 0.016164668 0.018910288 +Length of the computed step .... 0.005960877 +The final length of the internal step .... 0.005960877 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005558546 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016479604 RMS(Int)= 0.5859033614 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000248 +Previously predicted energy change .... -0.000001565 +Actually observed energy change .... -0.000001883 +Ratio of predicted to observed change .... 1.203073828 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000018833 0.0000050000 YES + RMS gradient 0.0000223480 0.0001000000 YES + MAX gradient 0.0000847464 0.0003000000 YES + RMS step 0.0005558546 0.0020000000 YES + MAX step 0.0028113947 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.16 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) 1.5063 0.000003 -0.0000 1.5062 + 2. B(C 2,C 1) 1.5347 -0.000007 -0.0001 1.5347 + 3. B(C 3,C 2) 1.5349 0.000022 -0.0001 1.5348 + 4. B(C 4,C 3) 1.5027 -0.000047 0.0000 1.5028 + 5. B(C 5,C 4) 1.3562 0.000011 -0.0000 1.3561 + 6. B(C 6,C 5) 1.4546 -0.000028 0.0000 1.4546 + 7. B(C 7,C 6) 1.3530 0.000014 -0.0000 1.3529 + 8. B(C 8,C 3) 1.5485 0.000085 -0.0001 1.5484 + 9. B(C 9,C 8) 1.5061 0.000051 -0.0001 1.5060 + 10. B(C 9,C 0) 1.3483 0.000013 -0.0000 1.3482 + 11. B(H 10,C 0) 1.1035 0.000008 -0.0000 1.1035 + 12. B(H 11,C 1) 1.1120 -0.000003 -0.0000 1.1120 + 13. B(H 12,C 1) 1.1157 0.000006 0.0000 1.1157 + 14. B(H 13,C 2) 1.1125 0.000007 -0.0000 1.1125 + 15. B(H 14,C 2) 1.1095 -0.000010 0.0000 1.1095 + 16. B(H 15,C 3) 1.1176 0.000013 -0.0000 1.1176 + 17. B(H 16,C 4) 1.1071 0.000026 -0.0001 1.1070 + 18. B(H 17,C 5) 1.1043 0.000016 -0.0000 1.1043 + 19. B(H 18,C 6) 1.1057 0.000015 -0.0000 1.1057 + 20. B(H 19,C 7) 1.1028 0.000011 -0.0000 1.1027 + 21. B(H 20,C 7) 1.1003 0.000002 -0.0000 1.1003 + 22. B(H 21,C 8) 1.1157 0.000000 -0.0000 1.1157 + 23. B(H 22,C 8) 1.1124 -0.000011 0.0000 1.1124 + 24. B(H 23,C 9) 1.1035 0.000006 -0.0000 1.1035 + 25. A(C 9,C 0,H 10) 119.40 -0.000024 0.00 119.40 + 26. A(C 1,C 0,H 10) 117.50 -0.000014 -0.00 117.50 + 27. A(C 1,C 0,C 9) 123.11 0.000037 -0.00 123.10 + 28. A(C 0,C 1,C 2) 112.48 -0.000003 0.00 112.48 + 29. A(H 11,C 1,H 12) 104.78 0.000028 -0.02 104.76 + 30. A(C 0,C 1,H 11) 109.72 -0.000028 0.02 109.74 + 31. A(C 0,C 1,H 12) 109.28 0.000014 -0.02 109.27 + 32. A(C 2,C 1,H 12) 110.18 -0.000008 -0.01 110.18 + 33. A(C 2,C 1,H 11) 110.11 -0.000001 0.02 110.13 + 34. A(H 13,C 2,H 14) 106.62 0.000013 -0.01 106.61 + 35. A(C 3,C 2,H 14) 110.42 0.000029 -0.02 110.40 + 36. A(C 1,C 2,H 14) 110.11 -0.000020 0.01 110.13 + 37. A(C 1,C 2,C 3) 111.34 0.000014 0.00 111.34 + 38. A(C 3,C 2,H 13) 108.73 -0.000011 -0.00 108.73 + 39. A(C 1,C 2,H 13) 109.48 -0.000023 0.01 109.49 + 40. A(C 2,C 3,C 4) 115.37 0.000037 -0.01 115.35 + 41. A(C 2,C 3,H 15) 107.37 -0.000025 0.02 107.39 + 42. A(C 8,C 3,H 15) 106.10 0.000038 -0.01 106.09 + 43. A(C 4,C 3,C 8) 110.48 -0.000012 -0.01 110.48 + 44. A(C 2,C 3,C 8) 109.92 -0.000005 -0.00 109.92 + 45. A(C 4,C 3,H 15) 107.10 -0.000034 0.01 107.11 + 46. A(C 5,C 4,H 16) 117.71 -0.000024 0.00 117.72 + 47. A(C 3,C 4,H 16) 115.02 -0.000038 0.00 115.03 + 48. A(C 3,C 4,C 5) 127.25 0.000062 -0.01 127.24 + 49. A(C 6,C 5,H 17) 116.34 -0.000050 0.01 116.35 + 50. A(C 4,C 5,H 17) 119.78 -0.000001 -0.00 119.77 + 51. A(C 4,C 5,C 6) 123.88 0.000050 -0.00 123.88 + 52. A(C 5,C 6,H 18) 116.17 -0.000024 -0.00 116.17 + 53. A(C 5,C 6,C 7) 124.81 0.000045 0.00 124.81 + 54. A(C 7,C 6,H 18) 119.02 -0.000021 0.00 119.03 + 55. A(H 19,C 7,H 20) 117.14 0.000008 0.00 117.14 + 56. A(C 6,C 7,H 20) 121.66 0.000008 0.00 121.66 + 57. A(C 6,C 7,H 19) 121.19 -0.000015 -0.00 121.19 + 58. A(H 21,C 8,H 22) 104.97 0.000020 0.00 104.97 + 59. A(C 3,C 8,C 9) 112.60 0.000002 -0.01 112.59 + 60. A(C 9,C 8,H 22) 109.95 -0.000055 0.01 109.96 + 61. A(C 3,C 8,H 22) 109.89 0.000049 -0.02 109.88 + 62. A(C 9,C 8,H 21) 109.85 -0.000012 0.01 109.86 + 63. A(C 3,C 8,H 21) 109.30 -0.000003 -0.00 109.30 + 64. A(C 0,C 9,C 8) 123.30 -0.000030 -0.00 123.29 + 65. A(C 8,C 9,H 23) 117.23 0.000026 -0.00 117.23 + 66. A(C 0,C 9,H 23) 119.48 0.000004 0.00 119.48 + 67. D(H 11,C 1,C 0,C 9) -136.49 0.000019 -0.02 -136.51 + 68. D(H 12,C 1,C 0,C 9) 109.15 -0.000006 0.00 109.15 + 69. D(C 2,C 1,C 0,C 9) -13.56 -0.000004 0.02 -13.54 + 70. D(H 11,C 1,C 0,H 10) 43.36 0.000011 -0.00 43.35 + 71. D(C 2,C 1,C 0,H 10) 166.28 -0.000013 0.04 166.32 + 72. D(C 3,C 2,C 1,H 11) 167.18 -0.000036 0.02 167.20 + 73. D(H 13,C 2,C 1,H 12) 162.00 0.000014 -0.00 162.00 + 74. D(H 13,C 2,C 1,C 0) -75.79 0.000024 -0.02 -75.82 + 75. D(C 3,C 2,C 1,H 12) -77.73 -0.000007 0.00 -77.72 + 76. D(C 3,C 2,C 1,C 0) 44.47 0.000003 -0.02 44.45 + 77. D(H 13,C 2,C 1,H 11) 46.91 -0.000015 0.02 46.93 + 78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 0.00 51.08 + 79. D(C 8,C 3,C 2,C 1) -60.56 0.000016 -0.01 -60.57 + 80. D(C 4,C 3,C 2,C 1) 173.73 0.000008 0.01 173.74 + 81. D(C 4,C 3,C 2,H 13) -65.57 -0.000021 0.02 -65.55 + 82. D(C 8,C 3,C 2,H 14) 176.79 0.000013 -0.02 176.78 + 83. D(C 8,C 3,C 2,H 13) 60.15 -0.000012 0.00 60.15 + 84. D(H 16,C 4,C 3,C 8) 56.80 -0.000016 0.12 56.92 + 85. D(H 16,C 4,C 3,C 2) -177.77 -0.000003 0.10 -177.67 + 86. D(C 5,C 4,C 3,H 15) 123.10 -0.000038 0.16 123.26 + 87. D(C 5,C 4,C 3,C 8) -121.78 -0.000018 0.15 -121.62 + 88. D(C 5,C 4,C 3,C 2) 3.65 -0.000006 0.13 3.79 + 89. D(H 17,C 5,C 4,H 16) -179.62 0.000010 -0.01 -179.64 + 90. D(H 17,C 5,C 4,C 3) -1.08 0.000012 -0.04 -1.13 + 91. D(C 6,C 5,C 4,H 16) 0.47 0.000007 -0.00 0.46 + 92. D(C 6,C 5,C 4,C 3) 179.01 0.000009 -0.03 178.97 + 93. D(H 18,C 6,C 5,H 17) 180.00 -0.000002 0.00 180.00 + 94. D(H 18,C 6,C 5,C 4) -0.09 0.000001 -0.00 -0.09 + 95. D(C 7,C 6,C 5,H 17) 0.04 -0.000003 0.01 0.05 + 96. D(C 7,C 6,C 5,C 4) 179.95 -0.000000 -0.00 179.95 + 97. D(H 19,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05 + 98. D(H 20,C 7,C 6,H 18) -0.01 -0.000000 0.00 -0.01 + 99. D(H 20,C 7,C 6,C 5) 179.95 0.000001 -0.00 179.95 + 100. D(H 19,C 7,C 6,H 18) 180.00 -0.000000 0.00 180.00 + 101. D(H 21,C 8,C 3,H 15) 166.35 0.000001 0.01 166.36 + 102. D(H 21,C 8,C 3,C 4) 50.59 0.000026 0.00 50.60 + 103. D(H 21,C 8,C 3,C 2) -77.86 -0.000009 0.03 -77.83 + 104. D(C 9,C 8,C 3,H 15) -71.28 -0.000015 0.02 -71.26 + 105. D(C 9,C 8,C 3,C 4) 172.96 0.000010 0.01 172.98 + 106. D(C 9,C 8,C 3,C 2) 44.51 -0.000025 0.04 44.55 + 107. D(H 23,C 9,C 8,H 21) -72.44 0.000007 -0.05 -72.48 + 108. D(H 23,C 9,C 8,C 3) 165.50 0.000018 -0.05 165.45 + 109. D(C 0,C 9,C 8,H 22) -137.33 -0.000013 -0.02 -137.35 + 110. D(C 0,C 9,C 8,H 21) 107.63 0.000001 -0.03 107.60 + 111. D(C 0,C 9,C 8,C 3) -14.43 0.000012 -0.04 -14.47 + 112. D(H 23,C 9,C 0,H 10) -1.42 0.000005 0.00 -1.42 + 113. D(H 23,C 9,C 0,C 1) 178.42 -0.000004 0.02 178.44 + 114. D(C 8,C 9,C 0,H 10) 178.51 0.000011 -0.01 178.50 + 115. D(C 8,C 9,C 0,C 1) -1.65 0.000002 0.01 -1.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.967 %) +Internal coordinates : 0.000 s ( 1.297 %) +B/P matrices and projection : 0.002 s (35.560 %) +Hessian update/contruction : 0.000 s ( 6.879 %) +Making the step : 0.001 s (24.505 %) +Converting the step to Cartesian: 0.000 s ( 2.088 %) +Storing new data : 0.000 s ( 0.549 %) +Checking convergence : 0.000 s ( 0.725 %) +Final printing : 0.001 s (27.363 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.197463 -0.044722 -0.254296 + C -2.340292 1.076090 -0.781326 + C -0.876429 0.954148 -0.336921 + C -0.365919 -0.485756 -0.484503 + C 1.099528 -0.679851 -0.214143 + C 1.986883 0.254419 0.208730 + C 3.391443 -0.020267 0.468754 + C 4.292620 0.896802 0.889815 + C -1.210213 -1.437829 0.397697 + C -2.687950 -1.167857 0.290383 + H -4.292269 0.075735 -0.322678 + H -2.758754 2.053678 -0.456199 + H -2.403978 1.095895 -1.895039 + H -0.785693 1.257876 0.729463 + H -0.240841 1.651579 -0.920559 + H -0.549564 -0.798637 -1.541586 + H 1.470134 -1.712564 -0.361355 + H 1.652353 1.294032 0.372443 + H 3.723176 -1.062031 0.303839 + H 4.000699 1.945585 1.065525 + H 5.344814 0.631430 1.071664 + H -0.883748 -1.342427 1.460254 + H -0.996531 -2.494959 0.125173 + H -3.372005 -1.940370 0.681519 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.042330 -0.084513 -0.480550 + 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 + 2 C 6.0000 0 12.011 -1.656210 1.803079 -0.636688 + 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 + 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404671 + 5 C 6.0000 0 12.011 3.754664 0.480783 0.394442 + 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885816 + 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 + 8 C 6.0000 0 12.011 -2.286970 -2.717103 0.751539 + 9 C 6.0000 0 12.011 -5.079490 -2.206931 0.548745 + 10 H 1.0000 0 1.008 -8.111214 0.143119 -0.609774 + 11 H 1.0000 0 1.008 -5.213289 3.880888 -0.862091 + 12 H 1.0000 0 1.008 -4.542859 2.070941 -3.581105 + 13 H 1.0000 0 1.008 -1.484744 2.377042 1.378486 + 14 H 1.0000 0 1.008 -0.455123 3.121031 -1.739603 + 15 H 1.0000 0 1.008 -1.038526 -1.509205 -2.913176 + 16 H 1.0000 0 1.008 2.778150 -3.236278 -0.682862 + 17 H 1.0000 0 1.008 3.122495 2.445367 0.703816 + 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 + 19 H 1.0000 0 1.008 7.560225 3.676623 2.013551 + 20 H 1.0000 0 1.008 10.100234 1.193230 2.025152 + 21 H 1.0000 0 1.008 -1.670041 -2.536819 2.759479 + 22 H 1.0000 0 1.008 -1.883170 -4.714790 0.236543 + 23 H 1.0000 0 1.008 -6.372167 -3.666767 1.287884 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506227994649 0.00000000 0.00000000 + C 2 1 0 1.534686413194 112.48085102 0.00000000 + C 3 2 1 1.534837008937 111.34383591 44.45377120 + C 4 3 2 1.502765266174 115.35501167 173.73549165 + C 5 4 3 1.356126698875 127.24326844 3.78490111 + C 6 5 4 1.454597540963 123.88077168 178.97483175 + C 7 6 5 1.352932915057 124.80667751 179.95168207 + C 4 3 2 1.548403316339 109.91919707 299.42887671 + C 1 2 3 1.348225477423 123.10531612 346.45958422 + H 1 2 3 1.103533738172 117.49534072 166.32131211 + H 2 1 3 1.111977993766 109.73812680 237.03176308 + H 2 1 3 1.115708229550 109.26876872 122.69021898 + H 3 2 1 1.112501110505 109.49190010 284.18232715 + H 3 2 1 1.109510895939 110.12970884 167.26277580 + H 4 3 2 1.117606494141 107.39351350 54.41734807 + H 5 4 3 1.107030840302 115.02569349 182.33134937 + H 6 5 4 1.104313220806 119.77356609 358.87469676 + H 7 6 5 1.105674688536 116.16572003 359.90623363 + H 8 7 6 1.102741067429 121.19352451 359.95117495 + H 8 7 6 1.100274458775 121.66393025 179.94670116 + H 9 4 3 1.115664282759 109.29867749 282.17027683 + H 9 4 3 1.112409069211 109.87680586 167.48073186 + H 10 1 2 1.103491487821 119.47957621 178.43958081 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846358405133 0.00000000 0.00000000 + C 2 1 0 2.900137022387 112.48085102 0.00000000 + C 3 2 1 2.900421607098 111.34383591 44.45377120 + C 4 3 2 2.839814796637 115.35501167 173.73549165 + C 5 4 3 2.562708063772 127.24326844 3.78490111 + C 6 5 4 2.748790987496 123.88077168 178.97483175 + C 7 6 5 2.556672687026 124.80667751 179.95168207 + C 4 3 2 2.926058212736 109.91919707 299.42887671 + C 1 2 3 2.547776919104 123.10531612 346.45958422 + H 1 2 3 2.085376544687 117.49534072 166.32131211 + H 2 1 3 2.101333875166 109.73812680 237.03176308 + H 2 1 3 2.108382999211 109.26876872 122.69021898 + H 3 2 1 2.102322422538 109.49190010 284.18232715 + H 3 2 1 2.096671735927 110.12970884 167.26277580 + H 4 3 2 2.111970199418 107.39351350 54.41734807 + H 5 4 3 2.091985109975 115.02569349 182.33134937 + H 6 5 4 2.086849553391 119.77356609 358.87469676 + H 7 6 5 2.089422354542 116.16572003 359.90623363 + H 8 7 6 2.083878614068 121.19352451 359.95117495 + H 8 7 6 2.079217399233 121.66393025 179.94670116 + H 9 4 3 2.108299951812 109.29867749 282.17027683 + H 9 4 3 2.102148489700 109.87680586 167.48073186 + H 10 1 2 2.085296703095 119.47957621 178.43958081 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4613 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11518 + la=0 lb=0: 1534 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 515 shell pairs + la=2 lb=0: 497 shell pairs + la=2 lb=1: 283 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170503484587 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.834e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104745 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 485.1705034846 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: 12.4 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 -388.6305592773830426 0.00e+00 6.47e-05 4.34e-04 6.41e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6305620140628321 -2.74e-06 3.00e-05 1.96e-04 6.39e-05 0.2 + 3 -388.6305622882442208 -2.74e-07 5.89e-06 5.46e-05 1.11e-05 0.1 + 4 -388.6305622827803177 5.46e-09 3.81e-06 5.04e-05 3.43e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.63056229437058 Eh -10575.17523 eV + +Components: +Nuclear Repulsion : 485.17050348458741 Eh 13202.16058 eV +Electronic Energy : -873.80106577895799 Eh -23777.33582 eV +One Electron Energy: -1484.50820575022044 Eh -40395.52195 eV +Two Electron Energy: 610.70713997126245 Eh 16618.18613 eV + +Virial components: +Potential Energy : -772.53720519869898 Eh -21021.80608 eV +Kinetic Energy : 383.90664290432841 Eh 10446.63085 eV +Virial Ratio : 2.01230486493879 + +DFT components: +N(Alpha) : 37.000037081543 electrons +N(Beta) : 37.000037081543 electrons +N(Total) : 74.000074163086 electrons +E(X) : -56.322268885687 Eh +E(C) : -2.427355373707 Eh +E(XC) : -58.749624259394 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4639e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0449e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.8061e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.1624e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.4329e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.1081e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.908092 -269.6129 + 1 2.0000 -9.902140 -269.4509 + 2 2.0000 -9.901256 -269.4269 + 3 2.0000 -9.900681 -269.4112 + 4 2.0000 -9.900623 -269.4096 + 5 2.0000 -9.897158 -269.3154 + 6 2.0000 -9.896751 -269.3043 + 7 2.0000 -9.893389 -269.2128 + 8 2.0000 -9.893348 -269.2117 + 9 2.0000 -9.892844 -269.1980 + 10 2.0000 -0.760066 -20.6824 + 11 2.0000 -0.718815 -19.5599 + 12 2.0000 -0.681327 -18.5398 + 13 2.0000 -0.664575 -18.0840 + 14 2.0000 -0.630930 -17.1685 + 15 2.0000 -0.558555 -15.1991 + 16 2.0000 -0.550265 -14.9735 + 17 2.0000 -0.503379 -13.6976 + 18 2.0000 -0.481241 -13.0952 + 19 2.0000 -0.455778 -12.4023 + 20 2.0000 -0.439417 -11.9571 + 21 2.0000 -0.412706 -11.2303 + 22 2.0000 -0.401748 -10.9321 + 23 2.0000 -0.377623 -10.2756 + 24 2.0000 -0.376587 -10.2475 + 25 2.0000 -0.362626 -9.8676 + 26 2.0000 -0.344215 -9.3666 + 27 2.0000 -0.338474 -9.2103 + 28 2.0000 -0.335875 -9.1396 + 29 2.0000 -0.330146 -8.9837 + 30 2.0000 -0.300471 -8.1762 + 31 2.0000 -0.291068 -7.9204 + 32 2.0000 -0.279658 -7.6099 + 33 2.0000 -0.276971 -7.5368 + 34 2.0000 -0.270417 -7.3584 + 35 2.0000 -0.211209 -5.7473 + 36 2.0000 -0.197590 -5.3767 + 37 0.0000 -0.056969 -1.5502 + 38 0.0000 -0.015425 -0.4197 + 39 0.0000 0.032381 0.8811 + 40 0.0000 0.038769 1.0550 + 41 0.0000 0.045775 1.2456 + 42 0.0000 0.066384 1.8064 + 43 0.0000 0.068534 1.8649 + 44 0.0000 0.072547 1.9741 + 45 0.0000 0.078076 2.1245 + 46 0.0000 0.098819 2.6890 + 47 0.0000 0.102324 2.7844 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.104511 + 1 C : 0.079148 + 2 C : -0.005138 + 3 C : -0.080141 + 4 C : -0.041283 + 5 C : -0.001184 + 6 C : -0.011180 + 7 C : -0.056447 + 8 C : 0.059309 + 9 C : -0.060111 + 10 H : 0.001699 + 11 H : 0.020655 + 12 H : 0.026806 + 13 H : 0.024833 + 14 H : 0.021349 + 15 H : 0.024745 + 16 H : -0.004837 + 17 H : -0.002120 + 18 H : -0.000633 + 19 H : 0.024759 + 20 H : 0.032356 + 21 H : 0.031814 + 22 H : 0.019858 + 23 H : 0.000255 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.181122 s : 3.181122 + pz : 1.006048 p : 2.891686 + px : 0.890947 + py : 0.994691 + dz2 : 0.004770 d : 0.031703 + dxz : 0.002857 + dyz : 0.005811 + dx2y2 : 0.010754 + dxy : 0.007512 + + 1 C s : 2.934440 s : 2.934440 + pz : 1.005859 p : 2.953335 + px : 0.963934 + py : 0.983543 + dz2 : 0.009235 d : 0.033076 + dxz : 0.005070 + dyz : 0.003494 + dx2y2 : 0.007323 + dxy : 0.007955 + + 2 C s : 3.018828 s : 3.018828 + pz : 0.991286 p : 2.954245 + px : 0.981099 + py : 0.981860 + dz2 : 0.007067 d : 0.032065 + dxz : 0.004873 + dyz : 0.005566 + dx2y2 : 0.006822 + dxy : 0.007737 + + 3 C s : 3.047379 s : 3.047379 + pz : 1.009807 p : 2.991866 + px : 0.969303 + py : 1.012757 + dz2 : 0.009106 d : 0.040896 + dxz : 0.006216 + dyz : 0.007007 + dx2y2 : 0.010066 + dxy : 0.008501 + + 4 C s : 3.209226 s : 3.209226 + pz : 0.978582 p : 2.801012 + px : 0.931648 + py : 0.890783 + dz2 : 0.003361 d : 0.031044 + dxz : 0.006067 + dyz : 0.002660 + dx2y2 : 0.010072 + dxy : 0.008884 + + 5 C s : 3.168533 s : 3.168533 + pz : 0.991195 p : 2.800885 + px : 0.892209 + py : 0.917482 + dz2 : 0.003297 d : 0.031765 + dxz : 0.005887 + dyz : 0.003002 + dx2y2 : 0.010643 + dxy : 0.008936 + + 6 C s : 3.158897 s : 3.158897 + pz : 0.968764 p : 2.819373 + px : 0.938840 + py : 0.911769 + dz2 : 0.003376 d : 0.032910 + dxz : 0.006378 + dyz : 0.002933 + dx2y2 : 0.011308 + dxy : 0.008915 + + 7 C s : 3.133450 s : 3.133450 + pz : 1.013214 p : 2.900674 + px : 0.943720 + py : 0.943740 + dz2 : 0.002099 d : 0.022322 + dxz : 0.002564 + dyz : 0.002516 + dx2y2 : 0.009282 + dxy : 0.005862 + + 8 C s : 2.967037 s : 2.967037 + pz : 1.004737 p : 2.941015 + px : 0.956725 + py : 0.979552 + dz2 : 0.008654 d : 0.032640 + dxz : 0.006415 + dyz : 0.003047 + dx2y2 : 0.008972 + dxy : 0.005553 + + 9 C s : 3.161352 s : 3.161352 + pz : 0.994928 p : 2.867259 + px : 0.930571 + py : 0.941759 + dz2 : 0.003630 d : 0.031500 + dxz : 0.005470 + dyz : 0.004009 + dx2y2 : 0.008180 + dxy : 0.010211 + + 10 H s : 0.976193 s : 0.976193 + pz : 0.004744 p : 0.022108 + px : 0.013410 + py : 0.003954 + + 11 H s : 0.957367 s : 0.957367 + pz : 0.005817 p : 0.021978 + px : 0.005171 + py : 0.010990 + + 12 H s : 0.950969 s : 0.950969 + pz : 0.012930 p : 0.022225 + px : 0.004191 + py : 0.005104 + + 13 H s : 0.953473 s : 0.953473 + pz : 0.012320 p : 0.021693 + px : 0.004376 + py : 0.004997 + + 14 H s : 0.956879 s : 0.956879 + pz : 0.007240 p : 0.021772 + px : 0.006963 + py : 0.007569 + + 15 H s : 0.954277 s : 0.954277 + pz : 0.011972 p : 0.020978 + px : 0.004301 + py : 0.004705 + + 16 H s : 0.982509 s : 0.982509 + pz : 0.004928 p : 0.022327 + px : 0.004870 + py : 0.012529 + + 17 H s : 0.979534 s : 0.979534 + pz : 0.004978 p : 0.022586 + px : 0.004781 + py : 0.012826 + + 18 H s : 0.978389 s : 0.978389 + pz : 0.004735 p : 0.022244 + px : 0.004732 + py : 0.012777 + + 19 H s : 0.952113 s : 0.952113 + pz : 0.005264 p : 0.023128 + px : 0.004969 + py : 0.012894 + + 20 H s : 0.944498 s : 0.944498 + pz : 0.005373 p : 0.023146 + px : 0.012959 + py : 0.004814 + + 21 H s : 0.946133 s : 0.946133 + pz : 0.012128 p : 0.022053 + px : 0.004947 + py : 0.004979 + + 22 H s : 0.958210 s : 0.958210 + pz : 0.005459 p : 0.021932 + px : 0.004478 + py : 0.011995 + + 23 H s : 0.977570 s : 0.977570 + pz : 0.006001 p : 0.022175 + px : 0.007273 + py : 0.008901 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.049882 + 1 C : -0.047142 + 2 C : -0.037894 + 3 C : -0.042757 + 4 C : -0.019575 + 5 C : -0.049985 + 6 C : -0.034780 + 7 C : -0.065993 + 8 C : -0.037453 + 9 C : -0.051079 + 10 H : 0.027107 + 11 H : 0.036020 + 12 H : 0.036348 + 13 H : 0.028871 + 14 H : 0.028659 + 15 H : 0.040352 + 16 H : 0.026016 + 17 H : 0.029271 + 18 H : 0.031045 + 19 H : 0.025353 + 20 H : 0.028509 + 21 H : 0.037461 + 22 H : 0.033738 + 23 H : 0.027791 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.880942 s : 2.880942 + pz : 1.002272 p : 3.084667 + px : 1.031896 + py : 1.050500 + dz2 : 0.010095 d : 0.084273 + dxz : 0.007369 + dyz : 0.014198 + dx2y2 : 0.029222 + dxy : 0.023387 + + 1 C s : 2.841753 s : 2.841753 + pz : 1.052954 p : 3.119035 + px : 1.025806 + py : 1.040275 + dz2 : 0.024907 d : 0.086354 + dxz : 0.011627 + dyz : 0.008742 + dx2y2 : 0.019965 + dxy : 0.021113 + + 2 C s : 2.846383 s : 2.846383 + pz : 1.060807 p : 3.108126 + px : 1.020802 + py : 1.026517 + dz2 : 0.019472 d : 0.083386 + dxz : 0.011774 + dyz : 0.013191 + dx2y2 : 0.019879 + dxy : 0.019069 + + 3 C s : 2.842752 s : 2.842752 + pz : 1.042316 p : 3.097398 + px : 1.020992 + py : 1.034090 + dz2 : 0.023873 d : 0.102607 + dxz : 0.014891 + dyz : 0.015892 + dx2y2 : 0.026859 + dxy : 0.021093 + + 4 C s : 2.885672 s : 2.885672 + pz : 0.967844 p : 3.050291 + px : 1.030668 + py : 1.051779 + dz2 : 0.007559 d : 0.083611 + dxz : 0.012910 + dyz : 0.006497 + dx2y2 : 0.030556 + dxy : 0.026089 + + 5 C s : 2.874816 s : 2.874816 + pz : 0.993459 p : 3.088167 + px : 1.037909 + py : 1.056799 + dz2 : 0.007681 d : 0.087003 + dxz : 0.013662 + dyz : 0.007172 + dx2y2 : 0.031812 + dxy : 0.026675 + + 6 C s : 2.879547 s : 2.879547 + pz : 0.964628 p : 3.066539 + px : 1.045373 + py : 1.056538 + dz2 : 0.007809 d : 0.088694 + dxz : 0.014724 + dyz : 0.007011 + dx2y2 : 0.032785 + dxy : 0.026365 + + 7 C s : 2.899618 s : 2.899618 + pz : 1.001690 p : 3.103765 + px : 1.048473 + py : 1.053602 + dz2 : 0.005066 d : 0.062610 + dxz : 0.006257 + dyz : 0.006214 + dx2y2 : 0.026797 + dxy : 0.018277 + + 8 C s : 2.847926 s : 2.847926 + pz : 1.047592 p : 3.104065 + px : 1.022352 + py : 1.034121 + dz2 : 0.022085 d : 0.085462 + dxz : 0.015901 + dyz : 0.008660 + dx2y2 : 0.024742 + dxy : 0.014073 + + 9 C s : 2.880122 s : 2.880122 + pz : 1.005962 p : 3.086770 + px : 1.025497 + py : 1.055312 + dz2 : 0.008160 d : 0.084187 + dxz : 0.012382 + dyz : 0.010799 + dx2y2 : 0.024505 + dxy : 0.028341 + + 10 H s : 0.906230 s : 0.906230 + pz : 0.014064 p : 0.066663 + px : 0.040544 + py : 0.012055 + + 11 H s : 0.899645 s : 0.899645 + pz : 0.015003 p : 0.064335 + px : 0.016348 + py : 0.032985 + + 12 H s : 0.899485 s : 0.899485 + pz : 0.039123 p : 0.064166 + px : 0.012373 + py : 0.012669 + + 13 H s : 0.906119 s : 0.906119 + pz : 0.037717 p : 0.065011 + px : 0.012693 + py : 0.014601 + + 14 H s : 0.905923 s : 0.905923 + pz : 0.019921 p : 0.065418 + px : 0.021945 + py : 0.023552 + + 15 H s : 0.894487 s : 0.894487 + pz : 0.036771 p : 0.065161 + px : 0.013423 + py : 0.014967 + + 16 H s : 0.907161 s : 0.907161 + pz : 0.014449 p : 0.066823 + px : 0.015182 + py : 0.037193 + + 17 H s : 0.904084 s : 0.904084 + pz : 0.014196 p : 0.066646 + px : 0.014251 + py : 0.038199 + + 18 H s : 0.904594 s : 0.904594 + pz : 0.013176 p : 0.064360 + px : 0.013646 + py : 0.037539 + + 19 H s : 0.907305 s : 0.907305 + pz : 0.015390 p : 0.067342 + px : 0.013411 + py : 0.038542 + + 20 H s : 0.903900 s : 0.903900 + pz : 0.015748 p : 0.067591 + px : 0.038689 + py : 0.013154 + + 21 H s : 0.897685 s : 0.897685 + pz : 0.037785 p : 0.064854 + px : 0.014698 + py : 0.012370 + + 22 H s : 0.901600 s : 0.901600 + pz : 0.014243 p : 0.064662 + px : 0.013364 + py : 0.037055 + + 23 H s : 0.905435 s : 0.905435 + pz : 0.017561 p : 0.066774 + px : 0.023660 + py : 0.025552 + + + + ***************************** + * 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 6.1045 6.0000 -0.1045 4.0323 4.0323 -0.0000 + 1 C 5.9209 6.0000 0.0791 3.9754 3.9754 -0.0000 + 2 C 6.0051 6.0000 -0.0051 4.0786 4.0786 0.0000 + 3 C 6.0801 6.0000 -0.0801 4.0805 4.0805 0.0000 + 4 C 6.0413 6.0000 -0.0413 3.9032 3.9032 0.0000 + 5 C 6.0012 6.0000 -0.0012 3.9187 3.9187 0.0000 + 6 C 6.0112 6.0000 -0.0112 4.0075 4.0075 0.0000 + 7 C 6.0564 6.0000 -0.0564 3.9076 3.9076 0.0000 + 8 C 5.9407 6.0000 0.0593 3.9270 3.9270 0.0000 + 9 C 6.0601 6.0000 -0.0601 4.0071 4.0071 0.0000 + 10 H 0.9983 1.0000 0.0017 0.9810 0.9810 -0.0000 + 11 H 0.9793 1.0000 0.0207 0.9776 0.9776 0.0000 + 12 H 0.9732 1.0000 0.0268 0.9793 0.9793 -0.0000 + 13 H 0.9752 1.0000 0.0248 0.9799 0.9799 0.0000 + 14 H 0.9787 1.0000 0.0213 0.9760 0.9760 0.0000 + 15 H 0.9753 1.0000 0.0247 0.9700 0.9700 0.0000 + 16 H 1.0048 1.0000 -0.0048 0.9916 0.9916 0.0000 + 17 H 1.0021 1.0000 -0.0021 1.0011 1.0011 -0.0000 + 18 H 1.0006 1.0000 -0.0006 0.9849 0.9849 0.0000 + 19 H 0.9752 1.0000 0.0248 0.9830 0.9830 0.0000 + 20 H 0.9676 1.0000 0.0324 0.9744 0.9744 0.0000 + 21 H 0.9682 1.0000 0.0318 0.9885 0.9885 0.0000 + 22 H 0.9801 1.0000 0.0199 0.9804 0.9804 -0.0000 + 23 H 0.9997 1.0000 0.0003 0.9801 0.9801 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0403 B( 0-C , 9-C ) : 1.9227 B( 0-C , 10-H ) : 0.9537 +B( 1-C , 2-C ) : 1.0896 B( 1-C , 11-H ) : 0.9188 B( 1-C , 12-H ) : 0.9078 +B( 2-C , 3-C ) : 1.0803 B( 2-C , 13-H ) : 0.9215 B( 2-C , 14-H ) : 0.9168 +B( 3-C , 4-C ) : 1.0040 B( 3-C , 8-C ) : 1.0354 B( 3-C , 15-H ) : 0.8858 +B( 4-C , 5-C ) : 1.7834 B( 4-C , 7-C ) : 0.1434 B( 4-C , 16-H ) : 0.9550 +B( 5-C , 6-C ) : 1.1307 B( 5-C , 17-H ) : 0.9423 B( 6-C , 7-C ) : 1.8730 +B( 6-C , 18-H ) : 0.9586 B( 7-C , 19-H ) : 0.9450 B( 7-C , 20-H ) : 0.9428 +B( 8-C , 9-C ) : 1.0351 B( 8-C , 21-H ) : 0.9093 B( 8-C , 22-H ) : 0.9176 +B( 9-C , 23-H ) : 0.9541 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.214 sec +Sum of individual times .... 1.078 sec ( 88.8%) + +SCF preparation .... 0.426 sec ( 35.1%) +Fock matrix formation .... 0.567 sec ( 46.7%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.220 sec ( 38.8% of F) + XC integration .... 0.445 sec ( 78.4% of F) + Basis function eval. .... 0.154 sec ( 34.7% of XC) + Density eval. .... 0.092 sec ( 20.8% of XC) + XC-Functional eval. .... 0.022 sec ( 5.1% of XC) + XC-Potential eval. .... 0.117 sec ( 26.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.006 sec ( 0.5%) +Total Energy calculation .... 0.003 sec ( 0.3%) +Population analysis .... 0.028 sec ( 2.3%) +Orbital Transformation .... 0.006 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.8%) +SOSCF solution .... 0.031 sec ( 2.6%) +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023066132 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.653628426552 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 24 +Number of basis functions ... 210 +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 ... 0.014284 -0.101440 0.035582 + +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 : -388.6305622943705771 Eh +Basis : AO + X Y Z +Electronic contribution: -0.003194093 -1.351219522 -0.134091676 +Nuclear contribution : -0.185787410 1.319395250 0.045836705 + ----------------------------------------- +Total Dipole Moment : -0.188981503 -0.031824272 -0.088254972 + ----------------------------------------- +Magnitude (a.u.) : 0.210987518 +Magnitude (Debye) : 0.536287651 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122115 0.019198 0.017360 +Rotational constants in MHz : 3660.927275 575.549496 520.450132 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.200719 0.002667 0.064965 +x,y,z [Debye]: -0.510188 0.006779 0.165127 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 10.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file 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 ... 67.443 sec (= 1.124 min) +Startup calculation ... 13.906 sec (= 0.232 min) 20.6 % +SCF iterations ... 35.330 sec (= 0.589 min) 52.4 % +Property calculations ... 0.659 sec (= 0.011 min) 1.0 % +SCF Gradient evaluation ... 17.488 sec (= 0.291 min) 25.9 % +Geometry relaxation ... 0.061 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 109 msec diff --git a/Butadien/p_{0,5}/orca_sscc.inp b/Butadien/p_{0,5}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,5}/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/p_{0,5}/orca_sscc.out b/Butadien/p_{0,5}/orca_sscc.out new file mode 100644 index 0000000..3bc47ad --- /dev/null +++ b/Butadien/p_{0,5}/orca_sscc.out @@ -0,0 +1,5217 @@ + + ***************** + * 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 11:45:18 2026 + * Host name: algochem-pc1 + * Process ID: 27865 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} + *********************************** + + + +*************************************** +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 -3.197463 -0.044722 -0.254296 + C -2.340292 1.076090 -0.781326 + C -0.876429 0.954148 -0.336921 + C -0.365919 -0.485756 -0.484503 + C 1.099528 -0.679851 -0.214143 + C 1.986883 0.254419 0.208730 + C 3.391443 -0.020267 0.468754 + C 4.292620 0.896802 0.889815 + C -1.210213 -1.437829 0.397697 + C -2.687950 -1.167857 0.290383 + H -4.292269 0.075735 -0.322678 + H -2.758754 2.053678 -0.456199 + H -2.403978 1.095895 -1.895039 + H -0.785693 1.257876 0.729463 + H -0.240841 1.651579 -0.920559 + H -0.549564 -0.798637 -1.541586 + H 1.470134 -1.712564 -0.361355 + H 1.652353 1.294032 0.372443 + H 3.723176 -1.062031 0.303839 + H 4.000699 1.945585 1.065525 + H 5.344814 0.631430 1.071664 + H -0.883748 -1.342427 1.460254 + H -0.996531 -2.494959 0.125173 + H -3.372005 -1.940370 0.681519 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550 + 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 + 2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688 + 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 + 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672 + 5 C 6.0000 0 12.011 3.754665 0.480782 0.394443 + 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817 + 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 + 8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538 + 9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744 + 10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773 + 11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091 + 12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105 + 13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485 + 14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604 + 15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175 + 16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862 + 17 H 1.0000 0 1.008 3.122495 2.445366 0.703815 + 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 + 19 H 1.0000 0 1.008 7.560225 3.676623 2.013550 + 20 H 1.0000 0 1.008 10.100235 1.193230 2.025151 + 21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480 + 22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543 + 23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506227832529 0.00000000 0.00000000 + C 2 1 0 1.534685810894 112.48085213 0.00000000 + C 3 2 1 1.534836941190 111.34386111 44.45374967 + C 4 3 2 1.502764887943 115.35504059 173.73548713 + C 5 4 3 1.356127170679 127.24327269 3.78494123 + C 6 5 4 1.454597426360 123.88078788 178.97480842 + C 7 6 5 1.352933073663 124.80667453 179.95165330 + C 4 3 2 1.548403111520 109.91919494 299.42892446 + C 1 2 3 1.348225106737 123.10531058 346.45957632 + H 1 2 3 1.103533490388 117.49537270 166.32131323 + H 2 1 3 1.111978556141 109.73810872 237.03173344 + H 2 1 3 1.115708201543 109.26875763 122.69023961 + H 3 2 1 1.112501036016 109.49190467 284.18234309 + H 3 2 1 1.109511343137 110.12970634 167.26279246 + H 4 3 2 1.117606583318 107.39351141 54.41737241 + H 5 4 3 1.107030406334 115.02573663 182.33137224 + H 6 5 4 1.104313115488 119.77352509 358.87464842 + H 7 6 5 1.105674442234 116.16570961 359.90623831 + H 8 7 6 1.102740973860 121.19353612 359.95118845 + H 8 7 6 1.100274316169 121.66392114 179.94673347 + H 9 4 3 1.115664965874 109.29867723 282.17024300 + H 9 4 3 1.112408721918 109.87681763 167.48071828 + H 10 1 2 1.103492160684 119.47960427 178.43958461 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846358098770 0.00000000 0.00000000 + C 2 1 0 2.900135884204 112.48085213 0.00000000 + C 3 2 1 2.900421479074 111.34386111 44.45374967 + C 4 3 2 2.839814081885 115.35504059 173.73548713 + C 5 4 3 2.562708955353 127.24327269 3.78494123 + C 6 5 4 2.748790770926 123.88078788 178.97480842 + C 7 6 5 2.556672986747 124.80667453 179.95165330 + C 4 3 2 2.926057825684 109.91919494 299.42892446 + C 1 2 3 2.547776218609 123.10531058 346.45957632 + H 1 2 3 2.085376076444 117.49537270 166.32131323 + H 2 1 3 2.101334937899 109.73810872 237.03173344 + H 2 1 3 2.108382946286 109.26875763 122.69023961 + H 3 2 1 2.102322281773 109.49190467 284.18234309 + H 3 2 1 2.096672581007 110.12970634 167.26279246 + H 4 3 2 2.111970367938 107.39351141 54.41737241 + H 5 4 3 2.091984289896 115.02573663 182.33137224 + H 6 5 4 2.086849354369 119.77352509 358.87464842 + H 7 6 5 2.089421889099 116.16570961 359.90623831 + H 8 7 6 2.083878437249 121.19353612 359.95118845 + H 8 7 6 2.079217129747 121.66392114 179.94673347 + H 9 4 3 2.108301242712 109.29867723 282.17024300 + H 9 4 3 2.102147833411 109.87681763 167.48071828 + H 10 1 2 2.085297974621 119.47960427 178.43958461 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H 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 ... 24 +Number of basis functions ... 1452 +Number of shells ... 460 +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 ... 7362 + # of shells in Aux-J ... 1706 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7362 + # of shells in Aux-JK ... 1706 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7362 + # of shells in Aux-C ... 1706 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 + => 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 ... 106030 +Shell pairs after pre-screening ... 67670 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 99440 + la=0 lb=0: 10246 shell pairs + la=1 lb=0: 16389 shell pairs + la=1 lb=1: 6675 shell pairs + la=2 lb=0: 9911 shell pairs + la=2 lb=1: 7995 shell pairs + la=2 lb=2: 2400 shell pairs + la=3 lb=0: 4623 shell pairs + la=3 lb=1: 3706 shell pairs + la=3 lb=2: 2186 shell pairs + la=3 lb=3: 547 shell pairs + la=4 lb=0: 1167 shell pairs + la=4 lb=1: 937 shell pairs + la=4 lb=2: 577 shell pairs + la=4 lb=3: 271 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 89.16 + MB left = 4006.84 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.452e-06 +Time for diagonalization ... 0.148 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.102 sec +Total time needed ... 0.260 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 ... 109696 +Total number of batches ... 1727 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4571 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 6.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 190.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7362 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1452 + Nuclear Repulsion ENuc .... 485.1705288458 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 ( 0.3 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 = 73.982614980 + EX = -55.183017043 + EC = -2.410881154 + EX+EC = -57.593898197 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.8 sec +Maximum memory used throughout the entire GUESS-calculation: 160.1 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 -388.8184700499139694 0.00e+00 6.57e-04 2.70e-02 1.45e-01 0.700 5.9 + 2 -388.9447907865931597 -1.26e-01 4.95e-04 1.63e-02 6.58e-02 0.700 6.2 + ***Turning on AO-DIIS*** + 3 -388.9898713900246889 -4.51e-02 2.10e-04 4.87e-03 2.18e-02 0.700 5.7 + 4 -389.0160630192180520 -2.62e-02 3.64e-04 7.80e-03 9.89e-03 0.000 5.5 + 5 -389.0750944377851397 -5.90e-02 9.50e-05 2.61e-03 6.82e-03 0.000 5.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0757470211225950 -6.53e-04 3.57e-05 7.70e-04 1.60e-03 5.5 + *** Restarting incremental Fock matrix formation *** + 7 -389.0757966521090907 -4.96e-05 3.77e-05 9.43e-04 3.54e-04 5.4 + 8 -389.0757900575630970 6.59e-06 1.42e-05 6.80e-04 1.25e-03 4.8 + 9 -389.0758014319662266 -1.14e-05 1.60e-05 4.00e-04 4.03e-04 4.7 + 10 -389.0758002449117043 1.19e-06 4.90e-06 2.47e-04 1.98e-04 4.4 + 11 -389.0758035295969535 -3.28e-06 5.89e-06 1.42e-04 1.25e-04 4.3 + 12 -389.0758031126967467 4.17e-07 3.02e-06 9.13e-05 1.80e-04 4.5 + 13 -389.0758037179661528 -6.05e-07 1.55e-06 3.70e-05 1.40e-05 4.6 + 14 -389.0758037129650688 5.00e-09 7.47e-07 1.83e-05 3.22e-05 4.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.07580380724022 Eh -10587.29087 eV + +Components: +Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV +Electronic Energy : -874.24633265300520 Eh -23789.45214 eV +One Electron Energy: -1485.18707559326367 Eh -40413.99493 eV +Two Electron Energy: 610.94074294025847 Eh 16624.54279 eV + +Virial components: +Potential Energy : -775.89067198313137 Eh -21113.05855 eV +Kinetic Energy : 386.81486817589121 Eh 10525.76768 eV +Virial Ratio : 2.00584500704952 + +DFT components: +N(Alpha) : 37.000035913923 electrons +N(Beta) : 37.000035913923 electrons +N(Total) : 74.000071827846 electrons +E(X) : -56.449017046618 Eh +E(C) : -2.407142985558 Eh +E(XC) : -58.856160032176 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0011e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8316e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.4696e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6033e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2229e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.9056e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.901056 -269.4214 + 1 2.0000 -9.894400 -269.2403 + 2 2.0000 -9.893497 -269.2158 + 3 2.0000 -9.893187 -269.2073 + 4 2.0000 -9.891517 -269.1619 + 5 2.0000 -9.890105 -269.1234 + 6 2.0000 -9.887661 -269.0569 + 7 2.0000 -9.885584 -269.0004 + 8 2.0000 -9.884903 -268.9819 + 9 2.0000 -9.883165 -268.9346 + 10 2.0000 -0.768911 -20.9231 + 11 2.0000 -0.729025 -19.8378 + 12 2.0000 -0.691064 -18.8048 + 13 2.0000 -0.673728 -18.3331 + 14 2.0000 -0.640830 -17.4379 + 15 2.0000 -0.566983 -15.4284 + 16 2.0000 -0.558230 -15.1902 + 17 2.0000 -0.511360 -13.9148 + 18 2.0000 -0.488054 -13.2806 + 19 2.0000 -0.461677 -12.5629 + 20 2.0000 -0.443114 -12.0578 + 21 2.0000 -0.416595 -11.3361 + 22 2.0000 -0.406601 -11.0642 + 23 2.0000 -0.381278 -10.3751 + 24 2.0000 -0.380527 -10.3547 + 25 2.0000 -0.365470 -9.9449 + 26 2.0000 -0.347336 -9.4515 + 27 2.0000 -0.341367 -9.2891 + 28 2.0000 -0.339109 -9.2276 + 29 2.0000 -0.333314 -9.0699 + 30 2.0000 -0.303833 -8.2677 + 31 2.0000 -0.294803 -8.0220 + 32 2.0000 -0.283635 -7.7181 + 33 2.0000 -0.279561 -7.6072 + 34 2.0000 -0.273067 -7.4305 + 35 2.0000 -0.215301 -5.8586 + 36 2.0000 -0.202020 -5.4972 + 37 0.0000 -0.063490 -1.7276 + 38 0.0000 -0.025908 -0.7050 + 39 0.0000 -0.011959 -0.3254 + 40 0.0000 -0.003853 -0.1048 + 41 0.0000 0.004603 0.1253 + 42 0.0000 0.006431 0.1750 + 43 0.0000 0.012156 0.3308 + 44 0.0000 0.016775 0.4565 + 45 0.0000 0.020648 0.5619 + 46 0.0000 0.036958 1.0057 + 47 0.0000 0.038772 1.0550 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.120912 + 1 C : -0.211166 + 2 C : -0.232978 + 3 C : 0.051077 + 4 C : -0.106687 + 5 C : -0.091600 + 6 C : -0.064789 + 7 C : -0.227220 + 8 C : -0.195563 + 9 C : -0.119162 + 10 H : 0.097426 + 11 H : 0.092170 + 12 H : 0.104375 + 13 H : 0.135577 + 14 H : 0.110721 + 15 H : 0.106767 + 16 H : 0.059745 + 17 H : 0.038700 + 18 H : 0.069706 + 19 H : 0.089548 + 20 H : 0.106009 + 21 H : 0.113728 + 22 H : 0.098836 + 23 H : 0.095691 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.159530 s : 3.159530 + pz : 0.954842 p : 2.852457 + px : 0.981318 + py : 0.916297 + dz2 : 0.016283 d : 0.100562 + dxz : 0.008423 + dyz : 0.018476 + dx2y2 : 0.037462 + dxy : 0.019918 + f0 : 0.000550 f : 0.007886 + f+1 : 0.000861 + f-1 : 0.001500 + f+2 : 0.000850 + f-2 : 0.000989 + f+3 : 0.001155 + f-3 : 0.001982 + g0 : 0.000038 g : 0.000477 + g+1 : 0.000011 + g-1 : 0.000023 + g+2 : 0.000043 + g-2 : 0.000051 + g+3 : 0.000078 + g-3 : 0.000039 + g+4 : 0.000107 + g-4 : 0.000088 + + 1 C s : 3.263701 s : 3.263701 + pz : 0.979411 p : 2.826487 + px : 0.891524 + py : 0.955553 + dz2 : 0.032898 d : 0.113720 + dxz : 0.017245 + dyz : 0.011185 + dx2y2 : 0.024138 + dxy : 0.028255 + f0 : 0.001011 f : 0.006808 + f+1 : 0.000880 + f-1 : 0.000593 + f+2 : 0.001018 + f-2 : 0.000713 + f+3 : 0.001073 + f-3 : 0.001520 + g0 : 0.000103 g : 0.000450 + g+1 : 0.000048 + g-1 : 0.000049 + g+2 : 0.000020 + g-2 : 0.000016 + g+3 : 0.000049 + g-3 : 0.000022 + g+4 : 0.000063 + g-4 : 0.000080 + + 2 C s : 3.269390 s : 3.269390 + pz : 1.041501 p : 2.836728 + px : 0.879406 + py : 0.915821 + dz2 : 0.027048 d : 0.119150 + dxz : 0.019002 + dyz : 0.020573 + dx2y2 : 0.020048 + dxy : 0.032480 + f0 : 0.001118 f : 0.007266 + f+1 : 0.000827 + f-1 : 0.000568 + f+2 : 0.000995 + f-2 : 0.000824 + f+3 : 0.001121 + f-3 : 0.001814 + g0 : 0.000070 g : 0.000444 + g+1 : 0.000042 + g-1 : 0.000069 + g+2 : 0.000039 + g-2 : 0.000021 + g+3 : 0.000044 + g-3 : 0.000023 + g+4 : 0.000071 + g-4 : 0.000066 + + 3 C s : 3.100853 s : 3.100853 + pz : 0.989721 p : 2.675623 + px : 0.802161 + py : 0.883740 + dz2 : 0.038858 d : 0.162690 + dxz : 0.025465 + dyz : 0.028936 + dx2y2 : 0.034539 + dxy : 0.034893 + f0 : 0.001159 f : 0.009289 + f+1 : 0.001038 + f-1 : 0.001126 + f+2 : 0.001548 + f-2 : 0.000733 + f+3 : 0.001464 + f-3 : 0.002221 + g0 : 0.000059 g : 0.000469 + g+1 : 0.000051 + g-1 : 0.000066 + g+2 : 0.000044 + g-2 : 0.000031 + g+3 : 0.000045 + g-3 : 0.000026 + g+4 : 0.000073 + g-4 : 0.000073 + + 4 C s : 3.192804 s : 3.192804 + pz : 0.942925 p : 2.807120 + px : 0.905529 + py : 0.958667 + dz2 : 0.012382 d : 0.098396 + dxz : 0.024122 + dyz : 0.007216 + dx2y2 : 0.029173 + dxy : 0.025504 + f0 : 0.000770 f : 0.007904 + f+1 : 0.001122 + f-1 : 0.000819 + f+2 : 0.001053 + f-2 : 0.000640 + f+3 : 0.001486 + f-3 : 0.002013 + g0 : 0.000031 g : 0.000462 + g+1 : 0.000022 + g-1 : 0.000012 + g+2 : 0.000026 + g-2 : 0.000054 + g+3 : 0.000061 + g-3 : 0.000036 + g+4 : 0.000100 + g-4 : 0.000121 + + 5 C s : 3.183233 s : 3.183233 + pz : 0.946858 p : 2.795031 + px : 0.891367 + py : 0.956806 + dz2 : 0.010971 d : 0.104922 + dxz : 0.025200 + dyz : 0.007556 + dx2y2 : 0.034394 + dxy : 0.026800 + f0 : 0.000855 f : 0.007922 + f+1 : 0.001066 + f-1 : 0.000836 + f+2 : 0.000947 + f-2 : 0.000592 + f+3 : 0.001564 + f-3 : 0.002062 + g0 : 0.000027 g : 0.000492 + g+1 : 0.000024 + g-1 : 0.000014 + g+2 : 0.000027 + g-2 : 0.000055 + g+3 : 0.000063 + g-3 : 0.000045 + g+4 : 0.000110 + g-4 : 0.000126 + + 6 C s : 3.168258 s : 3.168258 + pz : 0.931268 p : 2.778908 + px : 0.904218 + py : 0.943422 + dz2 : 0.011633 d : 0.109182 + dxz : 0.026428 + dyz : 0.008206 + dx2y2 : 0.036177 + dxy : 0.026738 + f0 : 0.000840 f : 0.007947 + f+1 : 0.001084 + f-1 : 0.000826 + f+2 : 0.000971 + f-2 : 0.000611 + f+3 : 0.001599 + f-3 : 0.002016 + g0 : 0.000028 g : 0.000493 + g+1 : 0.000025 + g-1 : 0.000014 + g+2 : 0.000027 + g-2 : 0.000056 + g+3 : 0.000061 + g-3 : 0.000047 + g+4 : 0.000109 + g-4 : 0.000127 + + 7 C s : 3.227831 s : 3.227831 + pz : 0.971705 p : 2.933056 + px : 0.992697 + py : 0.968654 + dz2 : 0.006901 d : 0.060545 + dxz : 0.007607 + dyz : 0.006492 + dx2y2 : 0.028387 + dxy : 0.011158 + f0 : 0.000536 f : 0.005360 + f+1 : 0.000844 + f-1 : 0.000813 + f+2 : 0.000437 + f-2 : 0.000549 + f+3 : 0.001097 + f-3 : 0.001085 + g0 : 0.000022 g : 0.000428 + g+1 : 0.000014 + g-1 : 0.000013 + g+2 : 0.000019 + g-2 : 0.000050 + g+3 : 0.000047 + g-3 : 0.000044 + g+4 : 0.000096 + g-4 : 0.000123 + + 8 C s : 3.256992 s : 3.256992 + pz : 0.983967 p : 2.813197 + px : 0.877714 + py : 0.951517 + dz2 : 0.035192 d : 0.117995 + dxz : 0.023445 + dyz : 0.007611 + dx2y2 : 0.031724 + dxy : 0.020023 + f0 : 0.000991 f : 0.006933 + f+1 : 0.000990 + f-1 : 0.000686 + f+2 : 0.001124 + f-2 : 0.000640 + f+3 : 0.001033 + f-3 : 0.001469 + g0 : 0.000059 g : 0.000445 + g+1 : 0.000073 + g-1 : 0.000045 + g+2 : 0.000042 + g-2 : 0.000027 + g+3 : 0.000036 + g-3 : 0.000034 + g+4 : 0.000065 + g-4 : 0.000067 + + 9 C s : 3.166238 s : 3.166238 + pz : 0.969273 p : 2.845221 + px : 0.898022 + py : 0.977926 + dz2 : 0.010522 d : 0.099321 + dxz : 0.020743 + dyz : 0.011603 + dx2y2 : 0.022139 + dxy : 0.034313 + f0 : 0.000852 f : 0.007906 + f+1 : 0.000621 + f-1 : 0.001182 + f+2 : 0.001191 + f-2 : 0.000810 + f+3 : 0.001297 + f-3 : 0.001951 + g0 : 0.000027 g : 0.000477 + g+1 : 0.000030 + g-1 : 0.000022 + g+2 : 0.000036 + g-2 : 0.000043 + g+3 : 0.000081 + g-3 : 0.000042 + g+4 : 0.000105 + g-4 : 0.000090 + + 10 H s : 0.856799 s : 0.856799 + pz : 0.016627 p : 0.042066 + px : 0.012688 + py : 0.012750 + dz2 : 0.000246 d : 0.003680 + dxz : 0.001377 + dyz : 0.000085 + dx2y2 : 0.000519 + dxy : 0.001452 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : 0.000003 + f-3 : 0.000010 + + 11 H s : 0.862361 s : 0.862361 + pz : 0.014625 p : 0.041240 + px : 0.013934 + py : 0.012680 + dz2 : 0.000659 d : 0.004192 + dxz : 0.000292 + dyz : 0.001111 + dx2y2 : 0.001082 + dxy : 0.001049 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000009 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000004 + f-3 : 0.000012 + + 12 H s : 0.849485 s : 0.849485 + pz : 0.012786 p : 0.041916 + px : 0.013057 + py : 0.016074 + dz2 : 0.000539 d : 0.004186 + dxz : 0.001688 + dyz : 0.001775 + dx2y2 : 0.000106 + dxy : 0.000078 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000014 + f-1 : 0.000017 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.819377 s : 0.819377 + pz : 0.010815 p : 0.040950 + px : 0.015068 + py : 0.015067 + dz2 : 0.000708 d : 0.004061 + dxz : 0.001539 + dyz : 0.001313 + dx2y2 : 0.000321 + dxy : 0.000179 + f0 : 0.000009 f : 0.000035 + f+1 : 0.000012 + f-1 : 0.000007 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000001 + + 14 H s : 0.846639 s : 0.846639 + pz : 0.011945 p : 0.038527 + px : 0.014657 + py : 0.011925 + dz2 : 0.001172 d : 0.004076 + dxz : 0.000588 + dyz : 0.000451 + dx2y2 : 0.001375 + dxy : 0.000490 + f0 : 0.000002 f : 0.000036 + f+1 : 0.000007 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000007 + + 15 H s : 0.839816 s : 0.839816 + pz : 0.018039 p : 0.049090 + px : 0.016366 + py : 0.014685 + dz2 : 0.000807 d : 0.004290 + dxz : 0.001474 + dyz : 0.001346 + dx2y2 : 0.000463 + dxy : 0.000201 + f0 : 0.000009 f : 0.000036 + f+1 : 0.000011 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000001 + + 16 H s : 0.890063 s : 0.890063 + pz : 0.016985 p : 0.046278 + px : 0.013995 + py : 0.015298 + dz2 : 0.000297 d : 0.003883 + dxz : 0.000187 + dyz : 0.001297 + dx2y2 : 0.000957 + dxy : 0.001145 + f0 : 0.000005 f : 0.000031 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000009 + + 17 H s : 0.908736 s : 0.908736 + pz : 0.016954 p : 0.048413 + px : 0.015565 + py : 0.015895 + dz2 : 0.000311 d : 0.004121 + dxz : 0.000254 + dyz : 0.001270 + dx2y2 : 0.001041 + dxy : 0.001246 + f0 : 0.000005 f : 0.000030 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000007 + + 18 H s : 0.882268 s : 0.882268 + pz : 0.016910 p : 0.044139 + px : 0.012057 + py : 0.015172 + dz2 : 0.000303 d : 0.003860 + dxz : 0.000198 + dyz : 0.001278 + dx2y2 : 0.000827 + dxy : 0.001254 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000007 + + 19 H s : 0.861615 s : 0.861615 + pz : 0.018184 p : 0.045017 + px : 0.012130 + py : 0.014703 + dz2 : 0.000333 d : 0.003791 + dxz : 0.000101 + dyz : 0.001334 + dx2y2 : 0.000771 + dxy : 0.001252 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000006 + + 20 H s : 0.845882 s : 0.845882 + pz : 0.018965 p : 0.044312 + px : 0.013997 + py : 0.011349 + dz2 : 0.000341 d : 0.003768 + dxz : 0.001348 + dyz : 0.000079 + dx2y2 : 0.000734 + dxy : 0.001266 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000005 + f-3 : 0.000006 + + 21 H s : 0.837630 s : 0.837630 + pz : 0.014236 p : 0.044312 + px : 0.014490 + py : 0.015587 + dz2 : 0.000847 d : 0.004293 + dxz : 0.001268 + dyz : 0.001661 + dx2y2 : 0.000366 + dxy : 0.000150 + f0 : 0.000008 f : 0.000037 + f+1 : 0.000008 + f-1 : 0.000014 + f+2 : 0.000005 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.856718 s : 0.856718 + pz : 0.013998 p : 0.040254 + px : 0.014381 + py : 0.011874 + dz2 : 0.000491 d : 0.004154 + dxz : 0.000135 + dyz : 0.001410 + dx2y2 : 0.000682 + dxy : 0.001435 + f0 : 0.000003 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000009 + f-3 : 0.000007 + + 23 H s : 0.857916 s : 0.857916 + pz : 0.016421 p : 0.042661 + px : 0.012071 + py : 0.014169 + dz2 : 0.000681 d : 0.003704 + dxz : 0.000429 + dyz : 0.000710 + dx2y2 : 0.001344 + dxy : 0.000540 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000007 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000006 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.095367 + 1 C : 0.128829 + 2 C : 0.148017 + 3 C : -0.034972 + 4 C : 0.122196 + 5 C : 0.067864 + 6 C : 0.045864 + 7 C : 0.252887 + 8 C : 0.135762 + 9 C : 0.097906 + 10 H : -0.089807 + 11 H : -0.064957 + 12 H : -0.063153 + 13 H : -0.054802 + 14 H : -0.061994 + 15 H : -0.045490 + 16 H : -0.079144 + 17 H : -0.084251 + 18 H : -0.083911 + 19 H : -0.111301 + 20 H : -0.113843 + 21 H : -0.057047 + 22 H : -0.060148 + 23 H : -0.089873 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.605318 s : 2.605318 + pz : 0.823081 p : 2.726773 + px : 0.951573 + py : 0.952119 + dz2 : 0.077667 d : 0.522173 + dxz : 0.043272 + dyz : 0.097012 + dx2y2 : 0.179953 + dxy : 0.124270 + f0 : 0.002484 f : 0.047897 + f+1 : 0.004837 + f-1 : 0.005155 + f+2 : 0.006163 + f-2 : 0.007359 + f+3 : 0.008083 + f-3 : 0.013817 + g0 : 0.000408 g : 0.002471 + g+1 : 0.000177 + g-1 : 0.000156 + g+2 : 0.000199 + g-2 : 0.000247 + g+3 : 0.000298 + g-3 : 0.000394 + g+4 : 0.000394 + g-4 : 0.000199 + + 1 C s : 2.540732 s : 2.540732 + pz : 0.921489 p : 2.727371 + px : 0.889906 + py : 0.915976 + dz2 : 0.137508 d : 0.548733 + dxz : 0.089456 + dyz : 0.057256 + dx2y2 : 0.128574 + dxy : 0.135940 + f0 : 0.006972 f : 0.052878 + f+1 : 0.006856 + f-1 : 0.004353 + f+2 : 0.008334 + f-2 : 0.007207 + f+3 : 0.008410 + f-3 : 0.010746 + g0 : 0.000187 g : 0.001456 + g+1 : 0.000060 + g-1 : 0.000041 + g+2 : 0.000167 + g-2 : 0.000175 + g+3 : 0.000169 + g-3 : 0.000197 + g+4 : 0.000146 + g-4 : 0.000314 + + 2 C s : 2.532341 s : 2.532341 + pz : 0.927079 p : 2.715661 + px : 0.894458 + py : 0.894123 + dz2 : 0.108205 d : 0.550126 + dxz : 0.085711 + dyz : 0.096541 + dx2y2 : 0.118074 + dxy : 0.141595 + f0 : 0.006701 f : 0.052451 + f+1 : 0.005971 + f-1 : 0.004877 + f+2 : 0.007726 + f-2 : 0.006713 + f+3 : 0.008344 + f-3 : 0.012119 + g0 : 0.000112 g : 0.001405 + g+1 : 0.000058 + g-1 : 0.000155 + g+2 : 0.000186 + g-2 : 0.000076 + g+3 : 0.000165 + g-3 : 0.000120 + g+4 : 0.000303 + g-4 : 0.000230 + + 3 C s : 2.538651 s : 2.538651 + pz : 0.913534 p : 2.724784 + px : 0.912581 + py : 0.898668 + dz2 : 0.149313 d : 0.701089 + dxz : 0.104708 + dyz : 0.116698 + dx2y2 : 0.174435 + dxy : 0.155935 + f0 : 0.008016 f : 0.068382 + f+1 : 0.007639 + f-1 : 0.008076 + f+2 : 0.010811 + f-2 : 0.007772 + f+3 : 0.011003 + f-3 : 0.015065 + g0 : 0.000115 g : 0.002066 + g+1 : 0.000195 + g-1 : 0.000231 + g+2 : 0.000175 + g-2 : 0.000195 + g+3 : 0.000259 + g-3 : 0.000200 + g+4 : 0.000356 + g-4 : 0.000339 + + 4 C s : 2.601407 s : 2.601407 + pz : 0.782346 p : 2.702337 + px : 0.954372 + py : 0.965618 + dz2 : 0.055910 d : 0.523790 + dxz : 0.105910 + dyz : 0.038303 + dx2y2 : 0.178290 + dxy : 0.145377 + f0 : 0.002938 f : 0.047796 + f+1 : 0.004887 + f-1 : 0.003078 + f+2 : 0.006792 + f-2 : 0.005508 + f+3 : 0.010681 + f-3 : 0.013912 + g0 : 0.000336 g : 0.002473 + g+1 : 0.000226 + g-1 : 0.000139 + g+2 : 0.000221 + g-2 : 0.000295 + g+3 : 0.000273 + g-3 : 0.000230 + g+4 : 0.000220 + g-4 : 0.000532 + + 5 C s : 2.602409 s : 2.602409 + pz : 0.810605 p : 2.748255 + px : 0.973243 + py : 0.964407 + dz2 : 0.053875 d : 0.529524 + dxz : 0.099145 + dyz : 0.039134 + dx2y2 : 0.186062 + dxy : 0.151308 + f0 : 0.002879 f : 0.049422 + f+1 : 0.004335 + f-1 : 0.003175 + f+2 : 0.006701 + f-2 : 0.005854 + f+3 : 0.011524 + f-3 : 0.014955 + g0 : 0.000324 g : 0.002525 + g+1 : 0.000241 + g-1 : 0.000156 + g+2 : 0.000215 + g-2 : 0.000293 + g+3 : 0.000266 + g-3 : 0.000245 + g+4 : 0.000262 + g-4 : 0.000521 + + 6 C s : 2.615090 s : 2.615090 + pz : 0.799836 p : 2.743011 + px : 0.974597 + py : 0.968579 + dz2 : 0.054738 d : 0.544889 + dxz : 0.106733 + dyz : 0.038128 + dx2y2 : 0.193759 + dxy : 0.151531 + f0 : 0.002763 f : 0.048621 + f+1 : 0.004239 + f-1 : 0.003167 + f+2 : 0.006758 + f-2 : 0.005845 + f+3 : 0.011844 + f-3 : 0.014005 + g0 : 0.000337 g : 0.002525 + g+1 : 0.000245 + g-1 : 0.000154 + g+2 : 0.000217 + g-2 : 0.000294 + g+3 : 0.000279 + g-3 : 0.000229 + g+4 : 0.000256 + g-4 : 0.000515 + + 7 C s : 2.626355 s : 2.626355 + pz : 0.810048 p : 2.754444 + px : 0.975739 + py : 0.968657 + dz2 : 0.029968 d : 0.334017 + dxz : 0.034320 + dyz : 0.033661 + dx2y2 : 0.159959 + dxy : 0.076109 + f0 : 0.001545 f : 0.030578 + f+1 : 0.002663 + f-1 : 0.002574 + f+2 : 0.002816 + f-2 : 0.005174 + f+3 : 0.007687 + f-3 : 0.008118 + g0 : 0.000264 g : 0.001719 + g+1 : 0.000138 + g-1 : 0.000133 + g+2 : 0.000102 + g-2 : 0.000242 + g+3 : 0.000184 + g-3 : 0.000210 + g+4 : 0.000088 + g-4 : 0.000359 + + 8 C s : 2.538982 s : 2.538982 + pz : 0.909805 p : 2.722678 + px : 0.903685 + py : 0.909187 + dz2 : 0.135455 d : 0.548453 + dxz : 0.108770 + dyz : 0.048764 + dx2y2 : 0.151907 + dxy : 0.103557 + f0 : 0.007120 f : 0.052674 + f+1 : 0.007549 + f-1 : 0.004792 + f+2 : 0.008219 + f-2 : 0.006535 + f+3 : 0.007780 + f-3 : 0.010679 + g0 : 0.000063 g : 0.001450 + g+1 : 0.000239 + g-1 : 0.000100 + g+2 : 0.000087 + g-2 : 0.000163 + g+3 : 0.000180 + g-3 : 0.000180 + g+4 : 0.000189 + g-4 : 0.000248 + + 9 C s : 2.604859 s : 2.604859 + pz : 0.830087 p : 2.726694 + px : 0.931570 + py : 0.965037 + dz2 : 0.051346 d : 0.520231 + dxz : 0.100602 + dyz : 0.060388 + dx2y2 : 0.131697 + dxy : 0.176198 + f0 : 0.004199 f : 0.047835 + f+1 : 0.003358 + f-1 : 0.003438 + f+2 : 0.009176 + f-2 : 0.004918 + f+3 : 0.008697 + f-3 : 0.014050 + g0 : 0.000357 g : 0.002474 + g+1 : 0.000284 + g-1 : 0.000141 + g+2 : 0.000197 + g-2 : 0.000148 + g+3 : 0.000295 + g-3 : 0.000359 + g+4 : 0.000465 + g-4 : 0.000228 + + 10 H s : 0.798798 s : 0.798798 + pz : 0.063505 p : 0.230422 + px : 0.111976 + py : 0.054942 + dz2 : 0.004630 d : 0.058959 + dxz : 0.019068 + dyz : 0.000542 + dx2y2 : 0.013705 + dxy : 0.021013 + f0 : 0.000203 f : 0.001627 + f+1 : 0.000172 + f-1 : 0.000038 + f+2 : 0.000328 + f-2 : 0.000033 + f+3 : 0.000318 + f-3 : 0.000536 + + 11 H s : 0.770302 s : 0.770302 + pz : 0.068385 p : 0.231087 + px : 0.063842 + py : 0.098861 + dz2 : 0.009533 d : 0.061919 + dxz : 0.003731 + dyz : 0.015795 + dx2y2 : 0.016869 + dxy : 0.015992 + f0 : 0.000107 f : 0.001649 + f+1 : 0.000082 + f-1 : 0.000360 + f+2 : 0.000175 + f-2 : 0.000180 + f+3 : 0.000271 + f-3 : 0.000474 + + 12 H s : 0.766146 s : 0.766146 + pz : 0.113148 p : 0.233735 + px : 0.056966 + py : 0.063621 + dz2 : 0.016494 d : 0.061645 + dxz : 0.021499 + dyz : 0.022900 + dx2y2 : 0.000524 + dxy : 0.000229 + f0 : 0.000420 f : 0.001627 + f+1 : 0.000567 + f-1 : 0.000609 + f+2 : 0.000024 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000000 + + 13 H s : 0.761452 s : 0.761452 + pz : 0.111269 p : 0.229372 + px : 0.057163 + py : 0.060939 + dz2 : 0.017604 d : 0.062322 + dxz : 0.020538 + dyz : 0.020166 + dx2y2 : 0.002609 + dxy : 0.001405 + f0 : 0.000466 f : 0.001657 + f+1 : 0.000489 + f-1 : 0.000451 + f+2 : 0.000148 + f-2 : 0.000090 + f+3 : 0.000003 + f-3 : 0.000009 + + 14 H s : 0.767846 s : 0.767846 + pz : 0.077093 p : 0.230420 + px : 0.076315 + py : 0.077012 + dz2 : 0.015574 d : 0.062066 + dxz : 0.009113 + dyz : 0.009580 + dx2y2 : 0.017125 + dxy : 0.010675 + f0 : 0.000135 f : 0.001661 + f+1 : 0.000250 + f-1 : 0.000265 + f+2 : 0.000262 + f-2 : 0.000231 + f+3 : 0.000221 + f-3 : 0.000297 + + 15 H s : 0.748785 s : 0.748785 + pz : 0.109684 p : 0.230715 + px : 0.059712 + py : 0.061318 + dz2 : 0.019247 d : 0.064307 + dxz : 0.019714 + dyz : 0.019462 + dx2y2 : 0.004116 + dxy : 0.001768 + f0 : 0.000525 f : 0.001683 + f+1 : 0.000432 + f-1 : 0.000420 + f+2 : 0.000188 + f-2 : 0.000099 + f+3 : 0.000005 + f-3 : 0.000013 + + 16 H s : 0.787075 s : 0.787075 + pz : 0.062533 p : 0.230666 + px : 0.058779 + py : 0.109354 + dz2 : 0.005204 d : 0.059779 + dxz : 0.002102 + dyz : 0.016890 + dx2y2 : 0.016951 + dxy : 0.018632 + f0 : 0.000174 f : 0.001624 + f+1 : 0.000053 + f-1 : 0.000185 + f+2 : 0.000230 + f-2 : 0.000130 + f+3 : 0.000365 + f-3 : 0.000486 + + 17 H s : 0.783961 s : 0.783961 + pz : 0.064940 p : 0.238426 + px : 0.062904 + py : 0.110582 + dz2 : 0.005337 d : 0.060236 + dxz : 0.002085 + dyz : 0.017311 + dx2y2 : 0.016382 + dxy : 0.019121 + f0 : 0.000171 f : 0.001628 + f+1 : 0.000049 + f-1 : 0.000198 + f+2 : 0.000246 + f-2 : 0.000118 + f+3 : 0.000386 + f-3 : 0.000459 + + 18 H s : 0.794753 s : 0.794753 + pz : 0.060445 p : 0.228407 + px : 0.057069 + py : 0.110894 + dz2 : 0.005294 d : 0.059143 + dxz : 0.001854 + dyz : 0.016812 + dx2y2 : 0.015838 + dxy : 0.019345 + f0 : 0.000166 f : 0.001608 + f+1 : 0.000049 + f-1 : 0.000196 + f+2 : 0.000239 + f-2 : 0.000113 + f+3 : 0.000392 + f-3 : 0.000453 + + 19 H s : 0.812314 s : 0.812314 + pz : 0.067678 p : 0.239221 + px : 0.062769 + py : 0.108774 + dz2 : 0.005069 d : 0.058174 + dxz : 0.001581 + dyz : 0.017663 + dx2y2 : 0.015412 + dxy : 0.018449 + f0 : 0.000170 f : 0.001591 + f+1 : 0.000040 + f-1 : 0.000207 + f+2 : 0.000272 + f-2 : 0.000093 + f+3 : 0.000393 + f-3 : 0.000417 + + 20 H s : 0.814848 s : 0.814848 + pz : 0.069901 p : 0.239385 + px : 0.107553 + py : 0.061931 + dz2 : 0.005150 d : 0.058009 + dxz : 0.017876 + dyz : 0.001379 + dx2y2 : 0.014779 + dxy : 0.018825 + f0 : 0.000170 f : 0.001601 + f+1 : 0.000216 + f-1 : 0.000038 + f+2 : 0.000283 + f-2 : 0.000085 + f+3 : 0.000396 + f-3 : 0.000413 + + 21 H s : 0.760620 s : 0.760620 + pz : 0.107667 p : 0.232835 + px : 0.064499 + py : 0.060670 + dz2 : 0.018337 d : 0.061961 + dxz : 0.018277 + dyz : 0.020445 + dx2y2 : 0.003435 + dxy : 0.001466 + f0 : 0.000490 f : 0.001630 + f+1 : 0.000397 + f-1 : 0.000476 + f+2 : 0.000167 + f-2 : 0.000087 + f+3 : 0.000009 + f-3 : 0.000002 + + 22 H s : 0.767073 s : 0.767073 + pz : 0.065836 p : 0.229579 + px : 0.059304 + py : 0.104439 + dz2 : 0.007903 d : 0.061849 + dxz : 0.001402 + dyz : 0.018991 + dx2y2 : 0.014208 + dxy : 0.019344 + f0 : 0.000134 f : 0.001648 + f+1 : 0.000034 + f-1 : 0.000342 + f+2 : 0.000286 + f-2 : 0.000082 + f+3 : 0.000407 + f-3 : 0.000363 + + 23 H s : 0.798345 s : 0.798345 + pz : 0.071020 p : 0.230849 + px : 0.076034 + py : 0.083795 + dz2 : 0.008550 d : 0.059050 + dxz : 0.008034 + dyz : 0.010994 + dx2y2 : 0.019153 + dxy : 0.012320 + f0 : 0.000091 f : 0.001629 + f+1 : 0.000170 + f-1 : 0.000239 + f+2 : 0.000170 + f-2 : 0.000266 + f+3 : 0.000299 + f-3 : 0.000394 + + + + ***************************** + * 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 6.1209 6.0000 -0.1209 3.9467 3.9467 -0.0000 + 1 C 6.2112 6.0000 -0.2112 3.9404 3.9404 -0.0000 + 2 C 6.2330 6.0000 -0.2330 3.8250 3.8250 -0.0000 + 3 C 5.9489 6.0000 0.0511 3.6920 3.6920 -0.0000 + 4 C 6.1067 6.0000 -0.1067 3.9393 3.9393 -0.0000 + 5 C 6.0916 6.0000 -0.0916 3.9793 3.9793 -0.0000 + 6 C 6.0648 6.0000 -0.0648 3.9575 3.9575 -0.0000 + 7 C 6.2272 6.0000 -0.2272 3.9098 3.9098 -0.0000 + 8 C 6.1956 6.0000 -0.1956 3.9103 3.9103 0.0000 + 9 C 6.1192 6.0000 -0.1192 3.9422 3.9422 -0.0000 + 10 H 0.9026 1.0000 0.0974 1.0197 1.0197 -0.0000 + 11 H 0.9078 1.0000 0.0922 1.0111 1.0111 -0.0000 + 12 H 0.8956 1.0000 0.1044 1.0042 1.0042 -0.0000 + 13 H 0.8644 1.0000 0.1356 1.0165 1.0165 0.0000 + 14 H 0.8893 1.0000 0.1107 0.9994 0.9994 -0.0000 + 15 H 0.8932 1.0000 0.1068 1.0501 1.0501 -0.0000 + 16 H 0.9403 1.0000 0.0597 1.0532 1.0532 -0.0000 + 17 H 0.9613 1.0000 0.0387 1.0709 1.0709 -0.0000 + 18 H 0.9303 1.0000 0.0697 1.0468 1.0468 -0.0000 + 19 H 0.9105 1.0000 0.0895 1.0407 1.0407 -0.0000 + 20 H 0.8940 1.0000 0.1060 1.0229 1.0229 -0.0000 + 21 H 0.8863 1.0000 0.1137 1.0165 1.0165 0.0000 + 22 H 0.9012 1.0000 0.0988 1.0047 1.0047 0.0000 + 23 H 0.9043 1.0000 0.0957 1.0198 1.0198 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0041 B( 0-C , 9-C ) : 1.8634 B( 0-C , 10-H ) : 0.9798 +B( 1-C , 2-C ) : 0.9356 B( 1-C , 11-H ) : 0.9736 B( 1-C , 12-H ) : 0.9710 +B( 2-C , 3-C ) : 0.8946 B( 2-C , 13-H ) : 0.9673 B( 2-C , 14-H ) : 0.9755 +B( 3-C , 4-C ) : 0.9851 B( 3-C , 8-C ) : 0.8876 B( 3-C , 15-H ) : 0.9522 +B( 4-C , 5-C ) : 1.7397 B( 4-C , 7-C ) : 0.1142 B( 4-C , 16-H ) : 0.9984 +B( 5-C , 6-C ) : 1.1334 B( 5-C , 17-H ) : 1.0024 B( 6-C , 7-C ) : 1.7500 +B( 6-C , 18-H ) : 0.9924 B( 7-C , 19-H ) : 0.9956 B( 7-C , 20-H ) : 0.9846 +B( 8-C , 9-C ) : 1.0067 B( 8-C , 21-H ) : 0.9702 B( 8-C , 22-H ) : 0.9633 +B( 9-C , 23-H ) : 0.9803 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 16 sec + +Total time .... 76.714 sec +Sum of individual times .... 72.918 sec ( 95.1%) + +SCF preparation .... 0.705 sec ( 0.9%) +Fock matrix formation .... 64.365 sec ( 83.9%) + Startup .... 0.254 sec ( 0.4% of F) + Split-RI-J .... 54.444 sec ( 84.6% of F) + XC integration .... 12.358 sec ( 19.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.525 sec ( 12.3% of XC) + Density eval. .... 3.937 sec ( 31.9% of XC) + XC-Functional eval. .... 0.053 sec ( 0.4% of XC) + XC-Potential eval. .... 5.484 sec ( 44.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.818 sec ( 1.1%) +Total Energy calculation .... 0.326 sec ( 0.4%) +Population analysis .... 0.291 sec ( 0.4%) +Orbital Transformation .... 0.820 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.291 sec ( 4.3%) +SOSCF solution .... 2.301 sec ( 3.0%) +Finished LeanSCF after 76.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 206.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0143, -0.1014, 0.0356) +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 ( 4.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 3.8 sec) + +Property integrals calculated in 8.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 215.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.075803807240 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ... 0.014284 -0.101440 0.035582 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 36 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 36 +Total number of triplet perturbations ... 84 +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 ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 36 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.8900e-17 ( 2.1 sec 36/ 36 done) + +CP-SCF equations solved in 2.1 sec +Response densities calculated in 1.4 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 84 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.0293e-01 ( 28.8 sec 0/ 84 done) + ITERATION 1: ||err||_max = 9.3729e-02 ( 28.2 sec 0/ 84 done) + ITERATION 2: ||err||_max = 2.9467e-02 ( 28.5 sec 0/ 84 done) + ITERATION 3: ||err||_max = 4.1648e-03 ( 28.8 sec 3/ 84 done) + ITERATION 4: ||err||_max = 7.2898e-04 ( 27.8 sec 59/ 84 done) + ITERATION 5: ||err||_max = 9.8557e-05 ( 8.7 sec 84/ 84 done) + +CP-SCF equations solved in 150.8 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2893.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ... 0.014284 -0.101440 0.035582 + +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 ( 14 nuclei, 64 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 : -389.0758038072402201 Eh +Basis : AO + X Y Z +Electronic contribution: -0.018257899 -1.341826701 -0.149298073 +Nuclear contribution : -0.185788083 1.319395089 0.045837055 + ----------------------------------------- +Total Dipole Moment : -0.204045982 -0.022431612 -0.103461018 + ----------------------------------------- +Magnitude (a.u.) : 0.229874144 +Magnitude (Debye) : 0.584293640 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122115 0.019198 0.017360 +Rotational constants in MHz : 3660.927870 575.549502 520.450140 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.216618 0.016442 0.075157 +x,y,z [Debye]: -0.550599 0.041792 0.191033 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 64 + ---- + Number of nuclear pairs to calculate DSO terms: 64 + Number of nuclear pairs to calculate PSO terms: 64 + Number of nuclear pairs to calculate FC terms: 64 + Number of nuclear pairs to calculate SD terms: 64 + Number of nuclear pairs to calculate SD/FC terms: 64 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 1.5 sec) +Processing SD/FC nuclear pairs ... done ( 3.0 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5063 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6073 -0.0270 0.1577 + 6.9388 1.2103 -0.2519 + 0.2998 0.5378 -1.2888 +Paramagnetic contribution to J (Hz): + 0.7208 0.6333 -0.1886 + -6.2915 -0.8254 0.1473 + -0.3753 -0.6132 0.8694 +Fermi-contact contribution to J (Hz): + 5.5327 0.0000 0.0000 + 0.0000 5.5327 0.0000 + 0.0000 0.0000 5.5327 +Spin-dipolar contribution to J (Hz): + 0.1886 -0.0856 -0.0845 + 0.0822 0.2271 0.0259 + 0.0083 -0.0557 0.0104 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3514 0.2766 0.2834 + 0.2766 -0.3995 0.2822 + 0.2834 0.2822 0.0481 + +Total spin-spin coupling tensor J (Hz): + 6.1862 0.7974 0.1680 + 1.0061 5.7452 0.2034 + 0.2162 0.1510 5.1719 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -2.641 -1.438 3.394 iso= -0.229 + J[10,11](PSO) 2.348 1.044 -2.627 iso= 0.255 + J[10,11](FC) 5.533 5.533 5.533 iso= 5.533 + J[10,11](SD) 0.203 0.037 0.186 iso= 0.142 + J[10,11](SD/FC) -0.410 -0.037 0.447 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 5.033 5.138 6.932 iso= 5.701 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6606 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0158 0.2018 -0.4611 + 2.5459 -1.9774 -0.2341 + -6.2086 -1.3873 -0.4521 +Paramagnetic contribution to J (Hz): + 0.2170 0.0792 -0.0209 + -2.1970 1.8148 -0.0267 + 5.7537 1.0978 0.4272 +Fermi-contact contribution to J (Hz): + 2.1781 0.0000 0.0000 + 0.0000 2.1781 0.0000 + 0.0000 0.0000 2.1781 +Spin-dipolar contribution to J (Hz): + 0.0547 0.0112 0.1310 + 0.0801 0.0026 -0.0883 + -0.0852 -0.0319 0.0580 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5367 -0.2956 -0.1427 + -0.2956 -0.5194 0.4711 + -0.1427 0.4711 -0.0173 + +Total spin-spin coupling tensor J (Hz): + 3.0024 -0.0033 -0.4937 + 0.1333 1.4986 0.1221 + -0.6828 0.1497 2.1939 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -1.949 -3.006 2.541 iso= -0.805 + J[10,12](PSO) 1.845 2.612 -1.999 iso= 0.820 + J[10,12](FC) 2.178 2.178 2.178 iso= 2.178 + J[10,12](SD) 0.032 0.049 0.035 iso= 0.038 + J[10,12](SD/FC) -0.659 0.103 0.556 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 1.448 1.936 3.311 iso= 2.232 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8471 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6085 0.1750 0.2244 + 2.0479 -2.2789 0.2771 + 2.6713 0.5400 -1.9532 +Paramagnetic contribution to J (Hz): + -0.4437 -0.1312 -0.1364 + -1.9223 2.1639 -0.2271 + -2.6039 -0.5111 1.8190 +Fermi-contact contribution to J (Hz): + -0.5000 0.0000 0.0000 + 0.0000 -0.5000 0.0000 + 0.0000 0.0000 -0.5000 +Spin-dipolar contribution to J (Hz): + -0.0458 -0.0298 -0.0211 + -0.0037 -0.0439 0.0111 + -0.0062 0.0324 -0.0094 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1302 -0.1211 -0.0780 + -0.1211 0.1822 -0.0876 + -0.0780 -0.0876 -0.0520 + +Total spin-spin coupling tensor J (Hz): + -0.5112 -0.1071 -0.0111 + 0.0007 -0.4767 -0.0265 + -0.0168 -0.0263 -0.6955 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -2.188 0.026 -1.462 iso= -1.208 + J[10,13](PSO) 2.101 0.076 1.362 iso= 1.180 + J[10,13](FC) -0.500 -0.500 -0.500 iso= -0.500 + J[10,13](SD) -0.031 -0.061 -0.008 iso= -0.033 + J[10,13](SD/FC) 0.181 -0.087 -0.094 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.438 -0.545 -0.701 iso= -0.561 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3880 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2942 0.4823 -0.1382 + 2.2740 -2.5043 0.0019 + -1.1734 -0.1363 -2.6312 +Paramagnetic contribution to J (Hz): + -0.1101 -0.3837 0.1023 + -2.1472 2.4393 -0.0019 + 1.1252 0.1356 2.5468 +Fermi-contact contribution to J (Hz): + 1.0806 0.0000 0.0000 + 0.0000 1.0806 0.0000 + 0.0000 0.0000 1.0806 +Spin-dipolar contribution to J (Hz): + -0.0131 -0.0256 0.0136 + 0.0116 -0.0004 0.0019 + -0.0164 0.0146 0.0104 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3195 -0.1301 0.0103 + -0.1301 0.0993 0.1120 + 0.0103 0.1120 0.2202 + +Total spin-spin coupling tensor J (Hz): + 0.9321 -0.0571 -0.0120 + 0.0083 1.1144 0.1139 + -0.0543 0.1259 1.2268 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 0.317 -2.496 -2.662 iso= -1.614 + J[10,14](PSO) -0.129 2.424 2.581 iso= 1.625 + J[10,14](FC) 1.081 1.081 1.081 iso= 1.081 + J[10,14](SD) -0.014 -0.005 0.015 iso= -0.001 + J[10,14](SD/FC) -0.327 0.034 0.293 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.928 1.038 1.307 iso= 1.091 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0321 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6118 -0.3280 -0.0123 + -1.2888 -1.9320 0.1908 + -2.7607 0.5199 -1.6860 +Paramagnetic contribution to J (Hz): + -0.4935 0.2678 -0.0101 + 1.2282 1.8052 -0.1644 + 2.6742 -0.4932 1.5865 +Fermi-contact contribution to J (Hz): + 0.2290 0.0000 0.0000 + 0.0000 0.2290 0.0000 + 0.0000 0.0000 0.2290 +Spin-dipolar contribution to J (Hz): + -0.0377 0.0391 -0.0006 + -0.0395 -0.0124 0.0338 + 0.0172 -0.0019 -0.0110 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0686 0.0609 0.0354 + 0.0609 0.0259 -0.0350 + 0.0354 -0.0350 0.0428 + +Total spin-spin coupling tensor J (Hz): + 0.2409 0.0398 0.0124 + -0.0393 0.1156 0.0251 + -0.0340 -0.0102 0.1612 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.862 -1.775 0.631 iso= -1.002 + J[10,15](PSO) 1.744 1.676 -0.522 iso= 0.966 + J[10,15](FC) 0.229 0.229 0.229 iso= 0.229 + J[10,15](SD) -0.018 -0.004 -0.039 iso= -0.020 + J[10,15](SD/FC) 0.023 0.036 -0.059 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.116 0.161 0.241 iso= 0.173 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0998 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1627 -0.7932 0.5603 + -1.2076 -2.4586 -0.0793 + 2.9650 -0.8630 -1.8599 +Paramagnetic contribution to J (Hz): + 0.2304 0.7404 -0.4987 + 1.0769 2.3936 0.0183 + -2.8466 0.8205 1.8026 +Fermi-contact contribution to J (Hz): + -3.2785 0.0000 0.0000 + 0.0000 -3.2785 0.0000 + 0.0000 0.0000 -3.2785 +Spin-dipolar contribution to J (Hz): + 0.0392 0.0250 0.0102 + -0.0014 0.0479 0.0057 + 0.0194 -0.0309 -0.0075 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8131 0.2197 -0.1873 + 0.2197 0.7557 -0.4340 + -0.1873 -0.4340 0.0574 + +Total spin-spin coupling tensor J (Hz): + -3.9846 0.1919 -0.1156 + 0.0874 -2.5399 -0.4892 + -0.0496 -0.5074 -3.2858 + + Diagonalized JT*J matrix: + + J[10,21](DSO) -2.289 -2.416 0.223 iso= -1.494 + J[10,21](PSO) 2.242 2.314 -0.129 iso= 1.476 + J[10,21](FC) -3.278 -3.278 -3.278 iso= -3.278 + J[10,21](SD) 0.048 -0.007 0.039 iso= 0.027 + J[10,21](SD/FC) 1.002 -0.147 -0.855 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,21](Total) -2.275 -3.535 -4.000 iso= -3.270 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2037 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6179 -0.8243 0.3252 + -3.3061 -1.3827 -0.3947 + 0.0463 0.1601 -2.5825 +Paramagnetic contribution to J (Hz): + 0.6869 0.6821 -0.3267 + 3.1438 1.3783 0.3756 + 0.0010 -0.1877 2.4919 +Fermi-contact contribution to J (Hz): + -1.6443 0.0000 0.0000 + 0.0000 -1.6443 0.0000 + 0.0000 0.0000 -1.6443 +Spin-dipolar contribution to J (Hz): + 0.0424 -0.0105 -0.0173 + 0.0122 -0.0035 -0.0170 + -0.0270 -0.0099 0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5169 0.1885 -0.0886 + 0.1885 0.3979 -0.1753 + -0.0886 -0.1753 0.1189 + +Total spin-spin coupling tensor J (Hz): + -2.0498 0.0358 -0.1074 + 0.0384 -1.2543 -0.2113 + -0.0683 -0.2128 -1.6136 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -1.821 -2.116 -0.646 iso= -1.528 + J[10,22](PSO) 1.795 2.046 0.716 iso= 1.519 + J[10,22](FC) -1.644 -1.644 -1.644 iso= -1.644 + J[10,22](SD) 0.010 -0.001 0.032 iso= 0.014 + J[10,22](SD/FC) 0.510 0.015 -0.525 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) -1.150 -1.700 -2.067 iso= -1.639 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4331 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6085 0.9693 -0.4746 + -5.7664 2.0565 -1.6804 + 2.8777 -1.6746 -0.4171 +Paramagnetic contribution to J (Hz): + 1.7211 -1.8596 0.9273 + 5.3243 -1.6528 1.2374 + -2.6661 1.2243 0.1531 +Fermi-contact contribution to J (Hz): + 10.4300 0.0000 0.0000 + 0.0000 10.4300 0.0000 + 0.0000 0.0000 10.4300 +Spin-dipolar contribution to J (Hz): + 0.0203 0.3323 -0.1554 + -0.4498 0.0935 -0.1185 + 0.2069 -0.1297 -0.1155 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1412 0.1861 -0.0762 + 0.1861 -0.2186 0.1402 + -0.0762 0.1402 0.0774 + +Total spin-spin coupling tensor J (Hz): + 9.7041 -0.3719 0.2211 + -0.7058 10.7085 -0.4213 + 0.3424 -0.4398 10.1279 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -3.697 -1.263 3.991 iso= -0.323 + J[10,23](PSO) 2.506 0.775 -3.060 iso= 0.074 + J[10,23](FC) 10.430 10.430 10.430 iso= 10.430 + J[10,23](SD) -0.006 -0.172 0.177 iso= -0.001 + J[10,23](SD/FC) 0.222 0.129 -0.351 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 9.455 9.899 11.187 iso= 10.180 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2261 -0.4198 -0.5923 + -0.9280 -2.8954 2.2604 + -5.0722 12.2940 2.8930 +Paramagnetic contribution to J (Hz): + 4.1108 -0.2265 0.2199 + 0.2501 3.1838 -1.0481 + 4.4143 -10.4647 -1.2154 +Fermi-contact contribution to J (Hz): + -19.4166 0.0000 0.0000 + 0.0000 -19.4166 0.0000 + 0.0000 0.0000 -19.4166 +Spin-dipolar contribution to J (Hz): + -0.0921 -0.3942 0.2470 + -0.4396 0.6410 -0.4607 + -0.0838 0.3389 0.7641 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.0839 2.3477 -0.4268 + 2.3477 -1.2688 0.4949 + -0.4268 0.4949 -1.8156 + +Total spin-spin coupling tensor J (Hz): + -17.5400 1.3072 -0.5522 + 1.2302 -19.7559 1.2465 + -1.1684 2.6631 -18.7906 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.221 8.231 -8.238 iso= -1.743 + J[11,12](PSO) 3.883 -5.461 7.657 iso= 2.026 + J[11,12](FC) -19.417 -19.417 -19.417 iso= -19.417 + J[11,12](SD) -0.272 0.694 0.892 iso= 0.438 + J[11,12](SD/FC) 4.065 -1.341 -2.724 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -16.962 -17.294 -21.830 iso= -18.696 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4356 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8597 -3.3802 0.1241 + 0.5314 -1.2212 0.1341 + 4.6477 -4.0409 0.0924 +Paramagnetic contribution to J (Hz): + -1.3821 2.9706 0.3706 + -0.8536 0.9259 -0.2840 + -4.0907 3.8420 -0.2450 +Fermi-contact contribution to J (Hz): + 5.6309 0.0000 0.0000 + 0.0000 5.6309 0.0000 + 0.0000 0.0000 5.6309 +Spin-dipolar contribution to J (Hz): + 0.1677 -0.0174 0.0722 + -0.1023 0.1006 0.1390 + 0.0463 -0.0031 0.1337 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0133 -0.2302 0.2453 + -0.2302 -0.0478 -0.2787 + 0.2453 -0.2787 0.0617 + +Total spin-spin coupling tensor J (Hz): + 6.2630 -0.6572 0.8123 + -0.6547 5.3884 -0.2895 + 0.8486 -0.4807 5.6737 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -1.195 -2.506 4.432 iso= 0.244 + J[11,13](PSO) 0.749 2.090 -3.540 iso= -0.234 + J[11,13](FC) 5.631 5.631 5.631 iso= 5.631 + J[11,13](SD) 0.018 0.181 0.203 iso= 0.134 + J[11,13](SD/FC) -0.187 -0.259 0.446 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 5.017 5.136 7.172 iso= 5.775 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5918 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0747 -4.2108 -1.2425 + 2.2016 -3.1416 -0.0959 + -2.1408 1.2301 -1.3528 +Paramagnetic contribution to J (Hz): + -2.3401 4.0072 1.0938 + -2.3525 2.7365 0.1365 + 1.9719 -1.2184 0.9608 +Fermi-contact contribution to J (Hz): + 1.4381 0.0000 0.0000 + 0.0000 1.4381 0.0000 + 0.0000 0.0000 1.4381 +Spin-dipolar contribution to J (Hz): + 0.0970 -0.0324 -0.0026 + 0.0282 0.0765 -0.0902 + 0.0075 0.0469 -0.0551 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0613 -0.0604 -0.3040 + -0.0604 -0.1313 0.0980 + -0.3040 0.0980 0.1933 + +Total spin-spin coupling tensor J (Hz): + 2.2084 -0.2964 -0.4553 + -0.1830 0.9782 0.0483 + -0.4655 0.1566 1.1843 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -3.350 -1.886 3.816 iso= -0.473 + J[11,14](PSO) 2.918 1.534 -3.094 iso= 0.452 + J[11,14](FC) 1.438 1.438 1.438 iso= 1.438 + J[11,14](SD) 0.079 -0.035 0.074 iso= 0.039 + J[11,14](SD/FC) -0.155 -0.042 0.197 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.931 1.009 2.431 iso= 1.457 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7675 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9587 -1.8747 -0.4203 + -1.7231 -0.1219 0.6093 + -1.8023 2.4681 -2.2402 +Paramagnetic contribution to J (Hz): + 1.9744 1.6427 0.3269 + 1.5023 0.2403 -0.5121 + 1.7210 -2.3856 2.1175 +Fermi-contact contribution to J (Hz): + -0.1258 0.0000 0.0000 + 0.0000 -0.1258 0.0000 + 0.0000 0.0000 -0.1258 +Spin-dipolar contribution to J (Hz): + -0.0125 -0.0018 0.0070 + 0.0458 -0.0077 -0.0180 + 0.0071 -0.0079 0.0071 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0307 0.1654 -0.0068 + 0.1654 0.0120 -0.1615 + -0.0068 -0.1615 0.0184 + +Total spin-spin coupling tensor J (Hz): + -0.1533 -0.0685 -0.0930 + -0.0097 -0.0030 -0.0824 + -0.0809 -0.0869 -0.2229 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -0.124 -1.654 -2.543 iso= -1.440 + J[11,15](PSO) 0.304 1.641 2.387 iso= 1.444 + J[11,15](FC) -0.126 -0.126 -0.126 iso= -0.126 + J[11,15](SD) -0.014 -0.006 0.006 iso= -0.004 + J[11,15](SD/FC) -0.023 0.056 -0.033 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) 0.017 -0.088 -0.308 iso= -0.126 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5521 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8563 -1.4956 -0.1704 + 0.9515 -0.7504 0.1518 + 0.4847 -0.4207 -0.2662 +Paramagnetic contribution to J (Hz): + -0.7144 1.4861 0.2176 + -0.9924 0.6673 -0.1703 + -0.4494 0.4112 0.2112 +Fermi-contact contribution to J (Hz): + 0.0728 0.0000 0.0000 + 0.0000 0.0728 0.0000 + 0.0000 0.0000 0.0728 +Spin-dipolar contribution to J (Hz): + 0.0191 0.0000 0.0019 + -0.0068 0.0149 -0.0035 + 0.0017 0.0023 0.0084 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0264 -0.0490 -0.0071 + -0.0490 -0.0210 -0.0101 + -0.0071 -0.0101 -0.0053 + +Total spin-spin coupling tensor J (Hz): + 0.2601 -0.0585 0.0420 + -0.0967 -0.0165 -0.0320 + 0.0298 -0.0173 0.0208 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -0.284 -0.803 0.926 iso= -0.053 + J[11,17](PSO) 0.223 0.715 -0.774 iso= 0.055 + J[11,17](FC) 0.073 0.073 0.073 iso= 0.073 + J[11,17](SD) 0.009 0.013 0.020 iso= 0.014 + J[11,17](SD/FC) -0.004 -0.035 0.039 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) 0.018 -0.037 0.284 iso= 0.088 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4513 -1.3292 0.1168 + -0.9381 -0.0821 0.0361 + 1.2962 -2.4999 -1.2960 +Paramagnetic contribution to J (Hz): + 1.3986 1.2314 -0.0511 + 0.8479 0.1492 -0.1362 + -1.2485 2.4205 1.2423 +Fermi-contact contribution to J (Hz): + 3.6570 0.0000 0.0000 + 0.0000 3.6570 0.0000 + 0.0000 0.0000 3.6570 +Spin-dipolar contribution to J (Hz): + -0.0191 -0.0108 -0.0079 + 0.0035 -0.0194 0.0233 + -0.0012 -0.0017 0.0004 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0201 -0.0359 -0.0600 + -0.0359 -0.0943 0.0719 + -0.0600 0.0719 0.0745 + +Total spin-spin coupling tensor J (Hz): + 3.6052 -0.1445 -0.0022 + -0.1226 3.6103 -0.0049 + -0.0134 -0.0091 3.6780 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -1.951 -1.244 0.365 iso= -0.943 + J[11,21](PSO) 1.860 1.193 -0.264 iso= 0.930 + J[11,21](FC) 3.657 3.657 3.657 iso= 3.657 + J[11,21](SD) -0.022 -0.000 -0.015 iso= -0.013 + J[11,21](SD/FC) -0.071 0.072 -0.001 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) 3.474 3.679 3.741 iso= 3.631 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9126 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5345 -0.9648 0.0200 + -1.4110 0.3922 -0.0611 + 0.0976 -0.1140 -2.6636 +Paramagnetic contribution to J (Hz): + 2.4772 0.8818 -0.0048 + 1.3443 -0.2904 0.0238 + -0.0809 0.0816 2.5989 +Fermi-contact contribution to J (Hz): + 0.9186 0.0000 0.0000 + 0.0000 0.9186 0.0000 + 0.0000 0.0000 0.9186 +Spin-dipolar contribution to J (Hz): + -0.0143 0.0137 0.0015 + -0.0049 -0.0226 0.0068 + 0.0031 0.0057 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0250 0.0762 -0.0086 + 0.0762 -0.1594 0.1111 + -0.0086 0.1111 0.1845 + +Total spin-spin coupling tensor J (Hz): + 0.8219 0.0069 0.0082 + 0.0046 0.8384 0.0806 + 0.0111 0.0844 1.0499 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 0.467 -2.853 -2.421 iso= -1.602 + J[11,22](PSO) -0.339 2.773 2.351 iso= 1.595 + J[11,22](FC) 0.919 0.919 0.919 iso= 0.919 + J[11,22](SD) -0.024 -0.014 0.012 iso= -0.008 + J[11,22](SD/FC) -0.214 -0.004 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) 0.810 0.822 1.079 iso= 0.903 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1980 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0231 1.6681 -0.2203 + -0.4279 0.8285 -0.1408 + 0.1688 -1.4952 -2.4874 +Paramagnetic contribution to J (Hz): + 2.9106 -1.6099 0.2039 + 0.4589 -0.6654 0.0437 + -0.1517 1.4314 2.4113 +Fermi-contact contribution to J (Hz): + -1.7158 0.0000 0.0000 + 0.0000 -1.7158 0.0000 + 0.0000 0.0000 -1.7158 +Spin-dipolar contribution to J (Hz): + 0.0349 0.0134 0.0141 + 0.0358 0.0131 -0.0045 + 0.0108 -0.0085 -0.0098 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1898 -0.4748 0.2318 + -0.4748 -0.1616 0.0934 + 0.2318 0.0934 -0.0284 + +Total spin-spin coupling tensor J (Hz): + -1.6035 -0.4033 0.2295 + -0.4081 -1.7011 -0.0082 + 0.2597 0.0211 -1.8301 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -1.899 -2.150 -0.633 iso= -1.561 + J[11,23](PSO) 1.875 2.079 0.702 iso= 1.552 + J[11,23](FC) -1.716 -1.716 -1.716 iso= -1.716 + J[11,23](SD) 0.009 -0.002 0.031 iso= 0.013 + J[11,23](SD/FC) 0.540 0.002 -0.541 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -1.191 -1.787 -2.157 iso= -1.712 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0876 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.8432 -0.2070 3.0474 + 0.9198 -4.7907 1.5008 + 2.8217 -0.3492 1.4268 +Paramagnetic contribution to J (Hz): + 3.8483 0.2239 -2.5741 + -0.8988 4.4586 -1.5002 + -2.3331 0.3981 -1.1282 +Fermi-contact contribution to J (Hz): + 12.3024 0.0000 0.0000 + 0.0000 12.3024 0.0000 + 0.0000 0.0000 12.3024 +Spin-dipolar contribution to J (Hz): + -0.0154 -0.0050 -0.0476 + 0.0115 0.0443 -0.0247 + -0.0403 0.0154 -0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6941 0.0315 -0.3985 + 0.0315 0.1823 0.0650 + -0.3985 0.0650 0.5118 + +Total spin-spin coupling tensor J (Hz): + 11.5980 0.0434 0.0271 + 0.0640 12.1969 0.0409 + 0.0498 0.1292 13.1030 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.029 -4.825 1.647 iso= -2.402 + J[12,13](PSO) 4.008 4.492 -1.322 iso= 2.393 + J[12,13](FC) 12.302 12.302 12.302 iso= 12.302 + J[12,13](SD) -0.014 0.046 -0.013 iso= 0.006 + J[12,13](SD/FC) -0.676 0.178 0.497 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 11.593 12.193 13.112 iso= 12.299 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4367 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6423 0.1988 5.4404 + 2.6103 -0.8661 2.8884 + -0.8409 0.1885 -1.0756 +Paramagnetic contribution to J (Hz): + -1.9879 0.0267 -4.9314 + -2.2991 0.4899 -2.7937 + 1.2505 -0.1220 0.8502 +Fermi-contact contribution to J (Hz): + 6.0680 0.0000 0.0000 + 0.0000 6.0680 0.0000 + 0.0000 0.0000 6.0680 +Spin-dipolar contribution to J (Hz): + 0.1984 0.0849 0.0197 + -0.0022 0.0328 0.0173 + 0.0287 -0.1258 0.1738 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1413 0.2556 0.2482 + 0.2556 -0.0412 0.2154 + 0.2482 0.2154 -0.1001 + +Total spin-spin coupling tensor J (Hz): + 7.0621 0.5660 0.7770 + 0.5646 5.6834 0.3275 + 0.6864 0.1560 5.9164 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -1.156 -2.578 4.435 iso= 0.234 + J[12,14](PSO) 0.718 2.174 -3.539 iso= -0.216 + J[12,14](FC) 6.068 6.068 6.068 iso= 6.068 + J[12,14](SD) 0.013 0.188 0.204 iso= 0.135 + J[12,14](SD/FC) -0.165 -0.282 0.446 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 5.478 5.570 7.614 iso= 6.221 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6745 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8304 -0.8946 2.1817 + -1.7706 2.6616 -2.6186 + -1.8924 1.7107 -0.3172 +Paramagnetic contribution to J (Hz): + -1.7000 0.4443 -2.0640 + 1.3194 -2.5278 2.4932 + 1.9353 -1.7587 0.0099 +Fermi-contact contribution to J (Hz): + -0.3189 0.0000 0.0000 + 0.0000 -0.3189 0.0000 + 0.0000 0.0000 -0.3189 +Spin-dipolar contribution to J (Hz): + 0.0227 -0.0566 -0.0351 + -0.0242 0.0318 0.0309 + 0.0401 -0.0413 0.0474 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1172 -0.3761 0.0880 + -0.3761 0.2554 -0.1437 + 0.0880 -0.1437 -0.3727 + +Total spin-spin coupling tensor J (Hz): + -0.0486 -0.8831 0.1707 + -0.8515 0.1021 -0.2381 + 0.1710 -0.2330 -0.9514 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 0.869 3.660 -0.354 iso= 1.392 + J[12,15](PSO) -1.154 -3.095 0.031 iso= -1.406 + J[12,15](FC) -0.319 -0.319 -0.319 iso= -0.319 + J[12,15](SD) -0.009 0.068 0.043 iso= 0.034 + J[12,15](SD/FC) -0.188 0.591 -0.403 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.801 0.904 -1.001 iso= -0.299 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6513 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0174 -0.3110 1.6533 + 1.0588 -1.0091 0.7119 + 0.5068 -0.1098 0.0246 +Paramagnetic contribution to J (Hz): + 0.1161 0.3230 -1.5744 + -1.0508 0.9384 -0.7016 + -0.4078 0.1270 -0.0488 +Fermi-contact contribution to J (Hz): + 0.0105 0.0000 0.0000 + 0.0000 0.0105 0.0000 + 0.0000 0.0000 0.0105 +Spin-dipolar contribution to J (Hz): + 0.0136 -0.0037 0.0012 + 0.0087 0.0135 0.0033 + 0.0096 -0.0054 0.0014 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0622 0.0042 0.0544 + 0.0042 0.0106 0.0187 + 0.0544 0.0187 0.0515 + +Total spin-spin coupling tensor J (Hz): + 0.0607 0.0126 0.1345 + 0.0209 -0.0361 0.0323 + 0.1630 0.0304 0.0392 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -1.100 -1.008 1.106 iso= -0.334 + J[12,17](PSO) 1.032 0.937 -0.964 iso= 0.335 + J[12,17](FC) 0.011 0.011 0.011 iso= 0.011 + J[12,17](SD) 0.012 0.001 0.015 iso= 0.009 + J[12,17](SD/FC) 0.007 -0.038 0.031 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.038 -0.096 0.198 iso= 0.021 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4175 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6028 -0.6038 1.1394 + -0.5139 -2.0676 -1.4641 + 1.0670 -1.5464 0.1884 +Paramagnetic contribution to J (Hz): + 2.5255 0.5377 -1.0617 + 0.4414 2.0695 1.3398 + -0.9906 1.4152 -0.1424 +Fermi-contact contribution to J (Hz): + 6.6024 0.0000 0.0000 + 0.0000 6.6024 0.0000 + 0.0000 0.0000 6.6024 +Spin-dipolar contribution to J (Hz): + -0.0234 -0.0098 -0.0034 + -0.0003 -0.0033 0.0203 + -0.0086 0.0186 -0.0141 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0322 0.0114 -0.0622 + 0.0114 0.0480 0.1808 + -0.0622 0.1808 -0.0157 + +Total spin-spin coupling tensor J (Hz): + 6.4694 -0.0644 0.0121 + -0.0613 6.6490 0.0768 + 0.0056 0.0681 6.6186 + + Diagonalized JT*J matrix: + + J[12,21](DSO) -2.980 1.285 -2.787 iso= -1.494 + J[12,21](PSO) 2.862 -1.097 2.688 iso= 1.484 + J[12,21](FC) 6.602 6.602 6.602 iso= 6.602 + J[12,21](SD) -0.024 -0.029 0.013 iso= -0.014 + J[12,21](SD/FC) -0.017 -0.183 0.200 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) 6.444 6.577 6.716 iso= 6.579 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3539 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8715 -0.5303 0.8322 + -1.1157 0.1876 -2.6883 + 0.1380 -0.0770 -1.2667 +Paramagnetic contribution to J (Hz): + 1.7954 0.4497 -0.7941 + 1.0467 -0.1077 2.5976 + -0.1051 -0.0350 1.2249 +Fermi-contact contribution to J (Hz): + 3.7007 0.0000 0.0000 + 0.0000 3.7007 0.0000 + 0.0000 0.0000 3.7007 +Spin-dipolar contribution to J (Hz): + -0.0215 0.0043 0.0088 + 0.0068 -0.0134 -0.0014 + -0.0029 0.0255 -0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0489 0.0991 0.0213 + 0.0991 0.0127 0.0749 + 0.0213 0.0749 0.0363 + +Total spin-spin coupling tensor J (Hz): + 3.5543 0.0228 0.0682 + 0.0370 3.7798 -0.0173 + 0.0513 -0.0117 3.6933 + + Diagonalized JT*J matrix: + + J[12,22](DSO) -2.000 -1.163 0.213 iso= -0.984 + J[12,22](PSO) 1.917 1.130 -0.134 iso= 0.971 + J[12,22](FC) 3.701 3.701 3.701 iso= 3.701 + J[12,22](SD) -0.021 -0.001 -0.014 iso= -0.012 + J[12,22](SD/FC) -0.069 0.049 0.020 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) 3.528 3.715 3.784 iso= 3.676 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7864 1.1543 -1.5262 + 0.2204 -0.9136 -2.8424 + -0.1293 -0.9466 -0.9100 +Paramagnetic contribution to J (Hz): + 2.6855 -1.0793 1.4706 + -0.2185 0.9711 2.7160 + 0.1318 0.8119 0.8984 +Fermi-contact contribution to J (Hz): + -3.2398 0.0000 0.0000 + 0.0000 -3.2398 0.0000 + 0.0000 0.0000 -3.2398 +Spin-dipolar contribution to J (Hz): + 0.0472 0.0059 -0.0146 + -0.0306 0.0280 -0.0318 + -0.0263 -0.0097 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3364 -0.7784 0.4295 + -0.7784 -0.1291 0.0514 + 0.4295 0.0514 -0.2074 + +Total spin-spin coupling tensor J (Hz): + -2.9571 -0.6975 0.3593 + -0.8071 -3.2834 -0.1068 + 0.4056 -0.0930 -3.4541 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -2.314 -2.473 0.177 iso= -1.537 + J[12,23](PSO) 2.273 2.369 -0.088 iso= 1.518 + J[12,23](FC) -3.240 -3.240 -3.240 iso= -3.240 + J[12,23](SD) 0.046 -0.008 0.042 iso= 0.027 + J[12,23](SD/FC) 0.992 -0.148 -0.844 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) -2.242 -3.500 -3.953 iso= -3.232 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7817 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9917 -0.7063 -7.6220 + 0.6581 -6.1325 -7.8037 + -1.2918 0.9023 6.6525 +Paramagnetic contribution to J (Hz): + 4.2783 1.2908 6.3958 + 0.0014 5.4646 6.8942 + 0.5314 -1.2323 -4.3606 +Fermi-contact contribution to J (Hz): + -13.2037 0.0000 0.0000 + 0.0000 -13.2037 0.0000 + 0.0000 0.0000 -13.2037 +Spin-dipolar contribution to J (Hz): + 0.1520 0.4967 -0.3427 + 0.5902 0.4105 -0.2524 + 0.2745 0.4949 0.6722 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.5844 -3.3229 0.1750 + -3.3229 -0.1652 -0.8287 + 0.1750 -0.8287 -1.4182 + +Total spin-spin coupling tensor J (Hz): + -12.1808 -2.2417 -1.3938 + -2.0733 -13.6263 -1.9905 + -0.3110 -0.6637 -11.6577 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.516 8.806 -7.761 iso= -1.491 + J[13,14](PSO) 4.185 -6.054 7.252 iso= 1.794 + J[13,14](FC) -13.204 -13.204 -13.204 iso= -13.204 + J[13,14](SD) -0.285 0.651 0.869 iso= 0.412 + J[13,14](SD/FC) 4.206 -1.274 -2.931 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -10.614 -11.075 -15.776 iso= -12.488 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0729 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3247 0.0209 -0.4043 + 0.1073 -2.2596 3.7698 + -0.3704 4.3051 0.3838 +Paramagnetic contribution to J (Hz): + 4.9993 -0.0969 0.3200 + -0.1785 2.4477 -3.2952 + 0.2667 -3.8004 -0.2504 +Fermi-contact contribution to J (Hz): + 12.2497 0.0000 0.0000 + 0.0000 12.2497 0.0000 + 0.0000 0.0000 12.2497 +Spin-dipolar contribution to J (Hz): + 0.0661 0.0128 0.0107 + 0.0115 -0.0183 -0.0379 + 0.0272 -0.0371 0.0238 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0934 0.4135 0.1017 + 0.4135 -0.8271 -0.1161 + 0.1017 -0.1161 0.7330 + +Total spin-spin coupling tensor J (Hz): + 12.0837 0.3504 0.0281 + 0.3539 11.5924 0.3206 + 0.0252 0.3515 13.1400 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -4.018 -5.056 1.874 iso= -2.400 + J[13,15](PSO) 4.013 4.735 -1.551 iso= 2.399 + J[13,15](FC) 12.250 12.250 12.250 iso= 12.250 + J[13,15](SD) 0.002 0.059 0.010 iso= 0.024 + J[13,15](SD/FC) -0.885 0.248 0.636 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 11.362 12.236 13.219 iso= 12.272 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8861 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1362 -1.8982 -1.6311 + -1.7804 0.1161 2.0571 + -0.4036 0.4977 -2.0458 +Paramagnetic contribution to J (Hz): + 2.0946 1.7831 1.5754 + 1.5956 -0.0642 -2.0031 + 0.3359 -0.4767 1.9184 +Fermi-contact contribution to J (Hz): + -0.5696 0.0000 0.0000 + 0.0000 -0.5696 0.0000 + 0.0000 0.0000 -0.5696 +Spin-dipolar contribution to J (Hz): + -0.0581 0.0259 -0.0126 + 0.0085 -0.0433 -0.0174 + 0.0074 -0.0243 0.0006 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0147 0.2204 0.0194 + 0.2204 -0.0164 -0.1286 + 0.0194 -0.1286 0.0018 + +Total spin-spin coupling tensor J (Hz): + -0.6546 0.1312 -0.0489 + 0.0441 -0.5775 -0.0920 + -0.0409 -0.1318 -0.6946 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -2.613 -1.660 0.207 iso= -1.355 + J[13,16](PSO) 2.499 1.664 -0.214 iso= 1.316 + J[13,16](FC) -0.570 -0.570 -0.570 iso= -0.570 + J[13,16](SD) -0.009 -0.056 -0.035 iso= -0.034 + J[13,16](SD/FC) 0.232 -0.081 -0.151 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.461 -0.703 -0.763 iso= -0.642 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1483 -1.2055 -3.1415 + 2.4892 1.3889 -0.9207 + 0.2144 -0.3299 2.1053 +Paramagnetic contribution to J (Hz): + -2.3691 1.2036 3.0044 + -2.4356 -1.7989 0.9237 + -0.2976 0.3131 -2.4913 +Fermi-contact contribution to J (Hz): + -0.1214 0.0000 0.0000 + 0.0000 -0.1214 0.0000 + 0.0000 0.0000 -0.1214 +Spin-dipolar contribution to J (Hz): + 0.0616 0.0922 0.0251 + -0.0317 -0.0179 0.0257 + -0.0930 0.0192 -0.0159 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5037 0.1781 -0.4094 + 0.1781 -0.2693 -0.0829 + -0.4094 -0.0829 -0.2344 + +Total spin-spin coupling tensor J (Hz): + 1.2230 0.2682 -0.5214 + 0.2001 -0.8186 -0.0541 + -0.5855 -0.0804 -0.7578 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 1.234 1.570 3.838 iso= 2.214 + J[13,17](PSO) -1.614 -1.958 -3.087 iso= -2.220 + J[13,17](FC) -0.121 -0.121 -0.121 iso= -0.121 + J[13,17](SD) -0.027 -0.022 0.077 iso= 0.009 + J[13,17](SD/FC) -0.307 -0.359 0.667 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.836 -0.891 1.374 iso= -0.118 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8472 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7323 -0.5307 -0.8947 + 1.1143 0.1034 -0.2082 + 0.2969 -0.1525 0.1992 +Paramagnetic contribution to J (Hz): + -0.6244 0.5622 0.9115 + -1.0884 -0.1533 0.2052 + -0.2794 0.1528 -0.2531 +Fermi-contact contribution to J (Hz): + 0.0106 0.0000 0.0000 + 0.0000 0.0106 0.0000 + 0.0000 0.0000 0.0106 +Spin-dipolar contribution to J (Hz): + 0.0204 -0.0143 0.0017 + 0.0073 0.0276 0.0086 + 0.0024 0.0136 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0277 0.0048 -0.0233 + 0.0048 0.0026 0.0038 + -0.0233 0.0038 -0.0301 + +Total spin-spin coupling tensor J (Hz): + 0.1666 0.0219 -0.0047 + 0.0380 -0.0091 0.0094 + -0.0034 0.0176 -0.0719 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -0.017 0.253 0.799 iso= 0.345 + J[13,19](PSO) -0.039 -0.305 -0.687 iso= -0.344 + J[13,19](FC) 0.011 0.011 0.011 iso= 0.011 + J[13,19](SD) 0.032 -0.002 0.020 iso= 0.016 + J[13,19](SD/FC) 0.003 -0.032 0.029 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.010 -0.075 0.171 iso= 0.029 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7028 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5234 -0.5643 0.0566 + 0.2173 3.6414 1.9349 + -0.3855 -3.9618 -0.0438 +Paramagnetic contribution to J (Hz): + -0.8248 0.5869 -0.0657 + -0.1819 -3.1175 -2.1170 + 0.3644 3.6789 -0.1989 +Fermi-contact contribution to J (Hz): + -0.3047 0.0000 0.0000 + 0.0000 -0.3047 0.0000 + 0.0000 0.0000 -0.3047 +Spin-dipolar contribution to J (Hz): + -0.0064 0.0022 0.0096 + 0.0049 0.0790 -0.0638 + 0.0206 0.0404 0.0365 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1438 -0.0411 -0.0320 + -0.0411 0.4390 -0.2241 + -0.0320 -0.2241 -0.2949 + +Total spin-spin coupling tensor J (Hz): + -0.7564 -0.0163 -0.0315 + -0.0008 0.7372 -0.4699 + -0.0325 -0.4665 -0.8059 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 0.601 3.868 -0.348 iso= 1.374 + J[13,21](PSO) -0.901 -3.279 0.038 iso= -1.380 + J[13,21](FC) -0.305 -0.305 -0.305 iso= -0.305 + J[13,21](SD) -0.010 0.081 0.038 iso= 0.036 + J[13,21](SD/FC) -0.129 0.495 -0.366 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.744 0.861 -0.943 iso= -0.275 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8070 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2517 -0.2116 0.0767 + 0.4481 1.4969 2.4019 + 0.0698 0.3876 -2.6559 +Paramagnetic contribution to J (Hz): + 3.0955 0.2489 -0.0672 + -0.4136 -1.1832 -2.3483 + -0.0597 -0.3134 2.5103 +Fermi-contact contribution to J (Hz): + 0.0047 0.0000 0.0000 + 0.0000 0.0047 0.0000 + 0.0000 0.0000 0.0047 +Spin-dipolar contribution to J (Hz): + 0.0184 -0.0306 0.0003 + 0.0100 -0.0292 -0.0054 + 0.0053 -0.0066 0.0045 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2202 -0.0739 0.0378 + -0.0739 -0.2400 -0.0833 + 0.0378 -0.0833 0.0201 + +Total spin-spin coupling tensor J (Hz): + 0.0870 -0.0672 0.0476 + -0.0294 0.0491 -0.0350 + 0.0532 -0.0157 -0.1163 + + Diagonalized JT*J matrix: + + J[13,22](DSO) 0.200 -1.940 -2.671 iso= -1.470 + J[13,22](PSO) -0.014 1.844 2.592 iso= 1.474 + J[13,22](FC) 0.005 0.005 0.005 iso= 0.005 + J[13,22](SD) -0.022 0.006 0.010 iso= -0.002 + J[13,22](SD/FC) -0.153 0.034 0.119 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) 0.016 -0.051 0.055 iso= 0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1134 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9957 2.0683 1.1106 + 1.5069 0.0631 1.3708 + -0.5939 -0.7267 -2.2853 +Paramagnetic contribution to J (Hz): + 0.9614 -1.9374 -1.1050 + -1.3661 -0.0243 -1.3643 + 0.5589 0.7047 2.1779 +Fermi-contact contribution to J (Hz): + 0.1357 0.0000 0.0000 + 0.0000 0.1357 0.0000 + 0.0000 0.0000 0.1357 +Spin-dipolar contribution to J (Hz): + -0.0320 0.0306 -0.0067 + -0.0476 -0.0180 0.0071 + -0.0059 0.0152 -0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0213 -0.0882 0.0133 + -0.0882 -0.0810 -0.0029 + 0.0133 -0.0029 0.0595 + +Total spin-spin coupling tensor J (Hz): + 0.0907 0.0734 0.0122 + 0.0050 0.0755 0.0106 + -0.0275 -0.0097 0.0848 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -2.319 -2.270 1.371 iso= -1.073 + J[13,23](PSO) 2.180 2.163 -1.228 iso= 1.038 + J[13,23](FC) 0.136 0.136 0.136 iso= 0.136 + J[13,23](SD) -0.023 0.002 -0.032 iso= -0.018 + J[13,23](SD/FC) 0.071 0.054 -0.125 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 0.045 0.085 0.121 iso= 0.084 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0130 0.6431 -0.0065 + 2.2307 3.7998 -1.2561 + 1.2220 5.3006 -2.0553 +Paramagnetic contribution to J (Hz): + 1.6219 -0.5476 0.0464 + -2.1057 -3.0877 1.5041 + -1.2151 -4.9903 1.7309 +Fermi-contact contribution to J (Hz): + 2.3544 0.0000 0.0000 + 0.0000 2.3544 0.0000 + 0.0000 0.0000 2.3544 +Spin-dipolar contribution to J (Hz): + -0.0045 -0.0074 -0.0950 + -0.0026 0.1576 -0.0077 + 0.0339 0.0367 0.0830 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0243 0.3727 0.1095 + 0.3727 0.0960 0.1251 + 0.1095 0.1251 -0.1203 + +Total spin-spin coupling tensor J (Hz): + 1.9831 0.4607 0.0544 + 0.4950 3.3201 0.3653 + 0.1504 0.4720 1.9926 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -2.306 -2.693 4.730 iso= -0.090 + J[14,15](PSO) 1.943 2.309 -3.987 iso= 0.088 + J[14,15](FC) 2.354 2.354 2.354 iso= 2.354 + J[14,15](SD) 0.011 0.087 0.138 iso= 0.079 + J[14,15](SD/FC) -0.187 -0.166 0.353 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 1.816 1.891 3.589 iso= 2.432 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8154 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8081 -2.1680 0.7579 + -0.8262 1.2112 -1.4120 + -0.2683 0.1671 -2.3675 +Paramagnetic contribution to J (Hz): + 2.7002 2.0345 -0.7285 + 0.6468 -1.1215 1.3633 + 0.2806 -0.1570 2.2419 +Fermi-contact contribution to J (Hz): + -0.4850 0.0000 0.0000 + 0.0000 -0.4850 0.0000 + 0.0000 0.0000 -0.4850 +Spin-dipolar contribution to J (Hz): + -0.0535 0.0118 -0.0099 + 0.0234 -0.0652 -0.0029 + -0.0336 0.0076 0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0041 0.1274 0.0129 + 0.1274 -0.1843 0.1248 + 0.0129 0.1248 0.1801 + +Total spin-spin coupling tensor J (Hz): + -0.6423 0.0057 0.0324 + -0.0286 -0.6448 0.0732 + -0.0084 0.1426 -0.4285 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -2.368 -1.677 0.081 iso= -1.321 + J[14,16](PSO) 2.253 1.669 -0.101 iso= 1.274 + J[14,16](FC) -0.485 -0.485 -0.485 iso= -0.485 + J[14,16](SD) -0.006 -0.066 -0.045 iso= -0.039 + J[14,16](SD/FC) 0.222 -0.079 -0.144 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.384 -0.638 -0.694 iso= -0.572 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3203 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8833 -2.2550 2.0421 + 1.9312 1.3893 1.2624 + 0.5084 -1.3070 4.4135 +Paramagnetic contribution to J (Hz): + -1.3570 2.0493 -1.4049 + -2.0451 -1.8453 -1.3581 + 0.0939 1.1902 -4.5022 +Fermi-contact contribution to J (Hz): + -0.3321 0.0000 0.0000 + 0.0000 -0.3321 0.0000 + 0.0000 0.0000 -0.3321 +Spin-dipolar contribution to J (Hz): + -0.0131 0.1022 0.0400 + -0.0845 -0.0286 -0.0538 + 0.0966 0.0404 0.0213 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0436 -0.0941 0.7087 + -0.0941 -0.4271 -0.0872 + 0.7087 -0.0872 0.3835 + +Total spin-spin coupling tensor J (Hz): + 0.2248 -0.1976 1.3859 + -0.2926 -1.2437 -0.2367 + 1.4076 -0.1636 -0.0161 + + Diagonalized JT*J matrix: + + J[14,17](DSO) 1.500 2.105 4.082 iso= 2.562 + J[14,17](PSO) -1.884 -2.574 -3.247 iso= -2.568 + J[14,17](FC) -0.332 -0.332 -0.332 iso= -0.332 + J[14,17](SD) -0.042 -0.045 0.067 iso= -0.007 + J[14,17](SD/FC) -0.424 -0.409 0.833 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -1.182 -1.255 1.402 iso= -0.345 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9574 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7266 -1.4687 0.7998 + -1.0179 -0.1607 -0.6724 + -0.1303 -0.1750 -1.0054 +Paramagnetic contribution to J (Hz): + 0.7762 1.3991 -0.7666 + 0.9419 0.1552 0.6588 + 0.1587 0.1594 0.9617 +Fermi-contact contribution to J (Hz): + 0.0968 0.0000 0.0000 + 0.0000 0.0968 0.0000 + 0.0000 0.0000 0.0968 +Spin-dipolar contribution to J (Hz): + -0.0082 0.0094 -0.0052 + -0.0077 -0.0061 0.0012 + -0.0055 -0.0012 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0761 -0.0010 -0.0382 + -0.0010 0.0589 0.0088 + -0.0382 0.0088 0.0172 + +Total spin-spin coupling tensor J (Hz): + 0.0621 -0.0612 -0.0102 + -0.0847 0.1442 -0.0036 + -0.0153 -0.0079 0.0743 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -1.625 -1.065 0.797 iso= -0.631 + J[14,18](PSO) 1.599 1.014 -0.720 iso= 0.631 + J[14,18](FC) 0.097 0.097 0.097 iso= 0.097 + J[14,18](SD) -0.008 0.006 -0.007 iso= -0.003 + J[14,18](SD/FC) -0.046 0.027 0.019 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 0.017 0.078 0.186 iso= 0.094 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6927 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3735 -0.8541 0.6427 + 0.9787 0.0215 0.5524 + 0.2241 -0.3348 0.8109 +Paramagnetic contribution to J (Hz): + -0.2801 0.8730 -0.5727 + -0.9673 -0.0829 -0.5422 + -0.1587 0.3456 -0.8369 +Fermi-contact contribution to J (Hz): + 0.0131 0.0000 0.0000 + 0.0000 0.0131 0.0000 + 0.0000 0.0000 0.0131 +Spin-dipolar contribution to J (Hz): + 0.0220 -0.0088 0.0041 + 0.0039 0.0357 0.0105 + 0.0117 -0.0039 -0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0025 -0.0075 0.0416 + -0.0075 -0.0009 0.0050 + 0.0416 0.0050 -0.0015 + +Total spin-spin coupling tensor J (Hz): + 0.1309 0.0026 0.1157 + 0.0078 -0.0136 0.0257 + 0.1187 0.0119 -0.0150 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 0.037 0.320 0.849 iso= 0.402 + J[14,19](PSO) -0.099 -0.376 -0.725 iso= -0.400 + J[14,19](FC) 0.013 0.013 0.013 iso= 0.013 + J[14,19](SD) 0.036 -0.002 0.023 iso= 0.019 + J[14,19](SD/FC) 0.001 -0.037 0.036 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.012 -0.083 0.197 iso= 0.034 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8789 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9560 0.0683 -0.0457 + 0.9971 -0.5023 -1.2337 + -1.2103 -3.2174 -0.5169 +Paramagnetic contribution to J (Hz): + 2.8071 -0.0164 -0.0162 + -0.9554 0.6243 1.0158 + 1.1836 3.0250 0.5303 +Fermi-contact contribution to J (Hz): + -0.5036 0.0000 0.0000 + 0.0000 -0.5036 0.0000 + 0.0000 0.0000 -0.5036 +Spin-dipolar contribution to J (Hz): + 0.0198 -0.0105 0.0100 + 0.0232 -0.0086 0.0046 + 0.0027 0.0038 -0.0096 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1539 -0.0396 -0.0116 + -0.0396 -0.0778 0.1351 + -0.0116 0.1351 -0.0760 + +Total spin-spin coupling tensor J (Hz): + -0.4788 0.0017 -0.0635 + 0.0253 -0.4680 -0.0783 + -0.0355 -0.0535 -0.5758 + + Diagonalized JT*J matrix: + + J[14,21](DSO) 0.983 -2.653 -2.305 iso= -1.325 + J[14,21](PSO) -0.765 2.549 2.178 iso= 1.321 + J[14,21](FC) -0.504 -0.504 -0.504 iso= -0.504 + J[14,21](SD) -0.002 0.004 -0.001 iso= 0.001 + J[14,21](SD/FC) -0.129 0.115 0.013 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) -0.416 -0.488 -0.618 iso= -0.508 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3426 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2091 0.2123 -0.0867 + 1.3576 0.8740 -1.5393 + -0.1400 -0.2468 -2.6223 +Paramagnetic contribution to J (Hz): + 3.0951 -0.1434 0.0784 + -1.3105 -0.6615 1.4706 + 0.1386 0.1608 2.5472 +Fermi-contact contribution to J (Hz): + 1.8985 0.0000 0.0000 + 0.0000 1.8985 0.0000 + 0.0000 0.0000 1.8985 +Spin-dipolar contribution to J (Hz): + 0.0295 -0.0187 -0.0085 + 0.0139 0.0079 -0.0082 + 0.0005 0.0143 0.0158 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0487 -0.0403 0.1693 + -0.0403 -0.2222 0.0818 + 0.1693 0.0818 0.1735 + +Total spin-spin coupling tensor J (Hz): + 1.8627 0.0099 0.1526 + 0.0207 1.8967 0.0049 + 0.1685 0.0101 2.0127 + + Diagonalized JT*J matrix: + + J[14,22](DSO) -3.072 1.038 -2.923 iso= -1.652 + J[14,22](PSO) 2.963 -0.812 2.829 iso= 1.660 + J[14,22](FC) 1.898 1.898 1.898 iso= 1.898 + J[14,22](SD) 0.030 0.007 0.016 iso= 0.018 + J[14,22](SD/FC) -0.059 -0.236 0.295 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) 1.760 1.896 2.116 iso= 1.924 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5115 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2948 0.1251 4.6577 + -3.6247 -1.0721 -4.1476 + 0.3356 -0.0006 -0.1868 +Paramagnetic contribution to J (Hz): + -0.8434 -0.4806 -4.1482 + 3.2466 0.8451 3.9645 + 0.1089 -0.2232 0.0299 +Fermi-contact contribution to J (Hz): + 4.3977 0.0000 0.0000 + 0.0000 4.3977 0.0000 + 0.0000 0.0000 4.3977 +Spin-dipolar contribution to J (Hz): + 0.1709 -0.0001 0.0888 + -0.1002 0.1025 -0.0262 + 0.0821 0.1748 0.1070 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5604 -0.4146 -0.0445 + -0.4146 0.5321 -0.4799 + -0.0445 -0.4799 0.0278 + +Total spin-spin coupling tensor J (Hz): + 4.4596 -0.7702 0.5539 + -0.8929 4.8053 -0.6893 + 0.4821 -0.5289 4.3756 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -1.372 -2.465 3.873 iso= 0.012 + J[15,16](PSO) 1.179 2.056 -3.203 iso= 0.011 + J[15,16](FC) 4.398 4.398 4.398 iso= 4.398 + J[15,16](SD) 0.079 0.140 0.162 iso= 0.127 + J[15,16](SD/FC) -0.501 -0.171 0.672 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 3.782 3.958 5.900 iso= 4.547 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5904 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9231 1.0244 1.9457 + 2.1403 -0.4676 2.9354 + 0.6565 0.7402 -0.4738 +Paramagnetic contribution to J (Hz): + 1.9167 -0.8081 -1.7992 + -1.9653 0.4745 -2.8117 + -0.5365 -0.5729 0.4230 +Fermi-contact contribution to J (Hz): + -2.1614 0.0000 0.0000 + 0.0000 -2.1614 0.0000 + 0.0000 0.0000 -2.1614 +Spin-dipolar contribution to J (Hz): + -0.0391 -0.0187 0.0111 + 0.0238 -0.0272 0.0095 + -0.0615 -0.0346 -0.0112 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1938 0.2234 0.1683 + 0.2234 -0.3266 0.1110 + 0.1683 0.1110 0.1329 + +Total spin-spin coupling tensor J (Hz): + -2.0131 0.4211 0.3259 + 0.4221 -2.5084 0.2442 + 0.2268 0.2437 -2.0904 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 1.676 -2.247 -2.294 iso= -0.955 + J[15,17](PSO) -1.396 2.087 2.123 iso= 0.938 + J[15,17](FC) -2.161 -2.161 -2.161 iso= -2.161 + J[15,17](SD) -0.052 0.006 -0.031 iso= -0.026 + J[15,17](SD/FC) 0.398 -0.001 -0.397 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -1.535 -2.317 -2.760 iso= -2.204 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6617 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2648 0.4688 1.9065 + -1.0518 -1.1767 -0.6873 + 0.1163 0.0798 -0.5548 +Paramagnetic contribution to J (Hz): + -0.1490 -0.4792 -1.8387 + 1.0332 1.1185 0.6761 + -0.0350 -0.0860 0.5151 +Fermi-contact contribution to J (Hz): + 0.5197 0.0000 0.0000 + 0.0000 0.5197 0.0000 + 0.0000 0.0000 0.5197 +Spin-dipolar contribution to J (Hz): + 0.0198 0.0100 -0.0044 + -0.0007 0.0070 -0.0083 + 0.0120 0.0085 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1155 -0.0453 -0.0404 + -0.0453 0.0293 -0.0326 + -0.0404 -0.0326 0.0864 + +Total spin-spin coupling tensor J (Hz): + 0.5399 -0.0457 0.0229 + -0.0646 0.4979 -0.0521 + 0.0528 -0.0303 0.5711 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -0.993 -1.212 0.738 iso= -0.489 + J[15,18](PSO) 0.974 1.168 -0.657 iso= 0.495 + J[15,18](FC) 0.520 0.520 0.520 iso= 0.520 + J[15,18](SD) 0.015 0.006 0.011 iso= 0.011 + J[15,18](SD/FC) -0.057 0.040 0.018 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 0.458 0.521 0.630 iso= 0.536 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0689 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3477 -0.3574 0.0394 + -0.0791 -4.8712 -1.4152 + -0.6023 0.0397 3.1371 +Paramagnetic contribution to J (Hz): + 5.0139 0.3809 -0.2234 + 0.1113 4.6022 1.2016 + 0.4614 -0.2428 -2.5612 +Fermi-contact contribution to J (Hz): + 11.8186 0.0000 0.0000 + 0.0000 11.8186 0.0000 + 0.0000 0.0000 11.8186 +Spin-dipolar contribution to J (Hz): + 0.0630 -0.0190 0.0166 + 0.0005 0.0264 0.0228 + 0.0376 0.0263 -0.0070 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0323 -0.2698 0.5236 + -0.2698 -0.1745 0.4982 + 0.5236 0.4982 0.2057 + +Total spin-spin coupling tensor J (Hz): + 11.5154 -0.2653 0.3561 + -0.2372 11.4016 0.3073 + 0.4203 0.3213 12.5932 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -4.109 -4.899 1.927 iso= -2.361 + J[15,21](PSO) 4.071 4.570 -1.586 iso= 2.352 + J[15,21](FC) 11.819 11.819 11.819 iso= 11.819 + J[15,21](SD) 0.008 0.054 0.020 iso= 0.027 + J[15,21](SD/FC) -0.743 0.164 0.578 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) 11.045 11.708 12.757 iso= 11.837 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4198 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3598 -0.2457 -0.5992 + 0.9310 1.0737 -7.3495 + 0.1652 -0.0606 1.5143 +Paramagnetic contribution to J (Hz): + 0.9597 0.4217 0.3843 + -0.7138 -0.8488 6.6719 + -0.3515 -0.5220 -1.2985 +Fermi-contact contribution to J (Hz): + 4.8483 0.0000 0.0000 + 0.0000 4.8483 0.0000 + 0.0000 0.0000 4.8483 +Spin-dipolar contribution to J (Hz): + 0.0238 0.0862 0.0118 + -0.0106 0.1908 -0.0275 + -0.1131 -0.0209 0.1894 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3166 -0.0582 0.1349 + -0.0582 0.2728 -0.4483 + 0.1349 -0.4483 0.0427 + +Total spin-spin coupling tensor J (Hz): + 4.1554 0.2039 -0.0682 + 0.1483 5.5367 -1.1535 + -0.1644 -1.0517 5.2962 + + Diagonalized JT*J matrix: + + J[15,22](DSO) -1.448 -2.302 4.978 iso= 0.409 + J[15,22](PSO) 1.013 1.890 -4.091 iso= -0.396 + J[15,22](FC) 4.848 4.848 4.848 iso= 4.848 + J[15,22](SD) 0.023 0.158 0.224 iso= 0.135 + J[15,22](SD/FC) -0.304 -0.282 0.585 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,22](Total) 4.132 4.313 6.544 iso= 4.996 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7699 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7183 0.0846 -3.0736 + 1.5514 -2.1693 -1.9299 + -0.9699 0.0764 -0.4806 +Paramagnetic contribution to J (Hz): + 0.7651 -0.0222 2.9227 + -1.4174 2.0771 1.8558 + 0.7911 -0.1131 0.4362 +Fermi-contact contribution to J (Hz): + -0.5937 0.0000 0.0000 + 0.0000 -0.5937 0.0000 + 0.0000 0.0000 -0.5937 +Spin-dipolar contribution to J (Hz): + -0.0637 -0.0041 0.0017 + 0.0279 -0.0255 0.0256 + 0.0208 0.0262 -0.0196 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0014 -0.1009 0.0969 + -0.1009 0.1617 -0.0118 + 0.0969 -0.0118 -0.1601 + +Total spin-spin coupling tensor J (Hz): + -0.6120 -0.0426 -0.0522 + 0.0611 -0.5497 -0.0603 + -0.0610 -0.0223 -0.8177 + + Diagonalized JT*J matrix: + + J[15,23](DSO) -1.206 -0.552 -1.610 iso= -1.123 + J[15,23](PSO) 1.197 0.594 1.487 iso= 1.093 + J[15,23](FC) -0.594 -0.594 -0.594 iso= -0.594 + J[15,23](SD) -0.032 -0.067 -0.010 iso= -0.036 + J[15,23](SD/FC) 0.096 0.016 -0.111 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,23](Total) -0.539 -0.603 -0.837 iso= -0.660 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1002 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.2240 -0.0635 -0.2790 + -0.4246 2.2223 1.5730 + -0.3658 1.5946 -4.4673 +Paramagnetic contribution to J (Hz): + 5.7192 0.5723 0.3462 + 0.8346 -2.5102 -1.4779 + 0.4113 -1.4737 4.2159 +Fermi-contact contribution to J (Hz): + 16.2500 0.0000 0.0000 + 0.0000 16.2500 0.0000 + 0.0000 0.0000 16.2500 +Spin-dipolar contribution to J (Hz): + 0.3819 0.0208 0.1031 + -0.0170 0.1951 0.0502 + 0.0943 0.0580 -0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5946 -0.9576 -0.4645 + -0.9576 0.3231 -0.2454 + -0.4645 -0.2454 0.2713 + +Total spin-spin coupling tensor J (Hz): + 15.5325 -0.4279 -0.2941 + -0.5646 16.4803 -0.1001 + -0.3246 -0.0664 16.2631 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -4.901 -4.779 1.211 iso= -2.823 + J[16,17](PSO) 4.800 4.489 -1.864 iso= 2.475 + J[16,17](FC) 16.250 16.250 16.250 iso= 16.250 + J[16,17](SD) 0.387 -0.042 0.225 iso= 0.190 + J[16,17](SD/FC) -1.312 0.436 0.876 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 15.223 16.354 16.698 iso= 16.092 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9311 3.9895 1.2212 + -1.8602 0.1961 -0.8090 + -0.1536 0.5211 1.9755 +Paramagnetic contribution to J (Hz): + -2.2884 -3.6741 -0.9120 + 2.2485 -0.6094 0.8924 + 0.4781 -0.4550 -2.2770 +Fermi-contact contribution to J (Hz): + -0.6529 0.0000 0.0000 + 0.0000 -0.6529 0.0000 + 0.0000 0.0000 -0.6529 +Spin-dipolar contribution to J (Hz): + 0.0352 -0.1326 -0.0188 + 0.1396 0.0283 0.0420 + 0.0443 -0.0204 -0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6106 0.4070 0.2630 + 0.4070 -0.5256 0.0056 + 0.2630 0.0056 -0.0854 + +Total spin-spin coupling tensor J (Hz): + 0.6356 0.5899 0.5534 + 0.9350 -1.5635 0.1310 + 0.6318 0.0513 -1.0512 + + Diagonalized JT*J matrix: + + J[16,18](DSO) 3.288 1.876 -0.062 iso= 1.701 + J[16,18](PSO) -2.513 -2.267 -0.394 iso= -1.725 + J[16,18](FC) -0.653 -0.653 -0.653 iso= -0.653 + J[16,18](SD) 0.042 -0.017 0.027 iso= 0.017 + J[16,18](SD/FC) 0.744 -0.146 -0.598 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 0.907 -1.206 -1.679 iso= -0.660 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6714 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0906 1.1877 0.2419 + 0.8871 0.3620 0.7242 + 0.1574 0.7715 -1.5747 +Paramagnetic contribution to J (Hz): + 2.1148 -1.1387 -0.2088 + -0.8369 -0.2635 -0.6736 + -0.1238 -0.7224 1.5246 +Fermi-contact contribution to J (Hz): + 0.7440 0.0000 0.0000 + 0.0000 0.7440 0.0000 + 0.0000 0.0000 0.7440 +Spin-dipolar contribution to J (Hz): + 0.2073 -0.0380 0.0401 + 0.0172 0.2261 0.0576 + 0.0528 0.0419 0.0172 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4847 -0.2926 -0.2046 + -0.2926 0.4181 0.0008 + -0.2046 0.0008 0.0670 + +Total spin-spin coupling tensor J (Hz): + 0.4908 -0.2816 -0.1314 + -0.2253 1.4868 0.1091 + -0.1182 0.0919 0.7780 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -1.447 -1.802 -0.055 iso= -1.101 + J[16,19](PSO) 1.507 1.732 0.137 iso= 1.125 + J[16,19](FC) 0.744 0.744 0.744 iso= 0.744 + J[16,19](SD) 0.219 -0.005 0.236 iso= 0.150 + J[16,19](SD/FC) -0.619 0.114 0.506 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 0.404 0.784 1.568 iso= 0.919 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7498 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3084 2.0957 0.7313 + -0.0113 -0.8662 0.0942 + 0.2276 0.5687 -1.0506 +Paramagnetic contribution to J (Hz): + 0.4011 -2.0430 -0.6841 + 0.0750 0.8999 -0.0581 + -0.1783 -0.5361 1.0114 +Fermi-contact contribution to J (Hz): + 0.7585 0.0000 0.0000 + 0.0000 0.7585 0.0000 + 0.0000 0.0000 0.7585 +Spin-dipolar contribution to J (Hz): + -0.0833 0.2405 0.0345 + -0.2206 -0.0881 -0.0737 + -0.0691 0.0348 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0071 -0.2731 -0.0866 + -0.2731 -0.0526 -0.1017 + -0.0866 -0.1017 0.0601 + +Total spin-spin coupling tensor J (Hz): + 0.7608 0.0201 -0.0048 + -0.4300 0.6515 -0.1393 + -0.1063 -0.0343 0.7792 + + Diagonalized JT*J matrix: + + J[16,20](DSO) 0.290 -1.245 -1.270 iso= -0.742 + J[16,20](PSO) -0.178 1.187 1.304 iso= 0.771 + J[16,20](FC) 0.759 0.759 0.759 iso= 0.759 + J[16,20](SD) -0.086 0.008 -0.093 iso= -0.057 + J[16,20](SD/FC) -0.311 0.104 0.207 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 0.473 0.812 0.907 iso= 0.731 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9993 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2048 -2.0542 -0.6206 + 0.1877 -1.0582 0.0077 + -3.7870 2.2405 1.1411 +Paramagnetic contribution to J (Hz): + 0.0345 1.9781 0.2774 + -0.2368 0.8495 0.0235 + 3.4260 -2.1825 -1.1671 +Fermi-contact contribution to J (Hz): + -0.1787 0.0000 0.0000 + 0.0000 -0.1787 0.0000 + 0.0000 0.0000 -0.1787 +Spin-dipolar contribution to J (Hz): + 0.0112 -0.0549 -0.0516 + -0.0089 0.0418 -0.0239 + -0.0198 0.0175 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1833 -0.0937 -0.0019 + -0.0937 0.0767 0.1890 + -0.0019 0.1890 0.1066 + +Total spin-spin coupling tensor J (Hz): + -0.1115 -0.2246 -0.3967 + -0.1517 -0.2689 0.1963 + -0.3826 0.2645 -0.0933 + + Diagonalized JT*J matrix: + + J[16,21](DSO) 0.682 1.170 -1.564 iso= 0.096 + J[16,21](PSO) -0.407 -1.200 1.324 iso= -0.094 + J[16,21](FC) -0.179 -0.179 -0.179 iso= -0.179 + J[16,21](SD) 0.023 0.044 -0.009 iso= 0.019 + J[16,21](SD/FC) -0.202 0.266 -0.065 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) -0.083 0.102 -0.493 iso= -0.158 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6331 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8835 -1.8143 -0.4712 + 3.9078 -0.1343 -0.8540 + -0.0548 0.4067 1.4073 +Paramagnetic contribution to J (Hz): + -2.3415 2.0558 0.2802 + -3.6247 -0.1484 0.8086 + -0.1182 -0.4468 -1.7017 +Fermi-contact contribution to J (Hz): + -0.1432 0.0000 0.0000 + 0.0000 -0.1432 0.0000 + 0.0000 0.0000 -0.1432 +Spin-dipolar contribution to J (Hz): + 0.0889 0.1188 -0.0412 + -0.0797 0.0557 0.0284 + -0.0126 0.0041 -0.0133 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3670 0.1775 -0.0572 + 0.1775 -0.3224 -0.0328 + -0.0572 -0.0328 -0.0445 + +Total spin-spin coupling tensor J (Hz): + 0.8546 0.5379 -0.2894 + 0.3809 -0.6925 -0.0497 + -0.2429 -0.0688 -0.4954 + + Diagonalized JT*J matrix: + + J[16,22](DSO) 1.347 -0.163 2.973 iso= 1.386 + J[16,22](PSO) -1.677 -0.101 -2.414 iso= -1.397 + J[16,22](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[16,22](SD) -0.015 0.050 0.097 iso= 0.044 + J[16,22](SD/FC) -0.053 -0.271 0.324 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.542 -0.629 0.837 iso= -0.111 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9584 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6063 -1.1143 -0.4387 + 1.0962 -1.6612 -0.1695 + -0.6905 0.2948 -1.1059 +Paramagnetic contribution to J (Hz): + -0.4782 1.1253 0.4072 + -1.0868 1.6110 0.1706 + 0.6458 -0.2934 1.0618 +Fermi-contact contribution to J (Hz): + 0.0489 0.0000 0.0000 + 0.0000 0.0489 0.0000 + 0.0000 0.0000 0.0489 +Spin-dipolar contribution to J (Hz): + 0.0088 -0.0127 0.0029 + 0.0124 0.0083 0.0040 + -0.0013 0.0086 0.0023 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0868 0.0016 -0.0059 + 0.0016 0.0205 0.0152 + -0.0059 0.0152 0.0662 + +Total spin-spin coupling tensor J (Hz): + 0.0991 -0.0001 -0.0345 + 0.0234 0.0276 0.0203 + -0.0520 0.0251 0.0734 + + Diagonalized JT*J matrix: + + J[16,23](DSO) -1.583 -1.160 0.582 iso= -0.720 + J[16,23](PSO) 1.530 1.140 -0.475 iso= 0.732 + J[16,23](FC) 0.049 0.049 0.049 iso= 0.049 + J[16,23](SD) 0.002 0.011 0.007 iso= 0.006 + J[16,23](SD/FC) 0.012 0.020 -0.032 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,23](Total) 0.010 0.060 0.130 iso= 0.067 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1375 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2502 -3.9055 -0.5756 + -3.6531 -0.2751 0.1556 + -0.5279 0.1097 -4.6612 +Paramagnetic contribution to J (Hz): + 3.3128 3.5874 0.5782 + 3.3213 0.1263 -0.2050 + 0.5269 -0.1551 4.3816 +Fermi-contact contribution to J (Hz): + 11.5789 0.0000 0.0000 + 0.0000 11.5789 0.0000 + 0.0000 0.0000 11.5789 +Spin-dipolar contribution to J (Hz): + -0.0914 0.0648 -0.0129 + 0.0600 -0.0592 -0.0071 + -0.0144 -0.0055 0.0256 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7278 0.2353 -0.2119 + 0.2353 0.3397 0.0357 + -0.2119 0.0357 0.3880 + +Total spin-spin coupling tensor J (Hz): + 10.8223 -0.0179 -0.2222 + -0.0366 11.7106 -0.0207 + -0.2272 -0.0152 11.7128 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -3.812 0.192 -4.567 iso= -2.729 + J[17,18](PSO) 3.834 -0.312 4.298 iso= 2.607 + J[17,18](FC) 11.579 11.579 11.579 iso= 11.579 + J[17,18](SD) -0.087 -0.068 0.030 iso= -0.042 + J[17,18](SD/FC) -0.747 0.318 0.428 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 10.768 11.709 11.768 iso= 11.415 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5337 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7271 -1.9363 -0.1515 + 3.5780 -0.1178 0.4621 + 1.1223 -0.8119 1.5642 +Paramagnetic contribution to J (Hz): + -2.1365 2.3111 0.4579 + -3.3105 -0.2875 -0.4109 + -0.8405 0.8885 -1.8424 +Fermi-contact contribution to J (Hz): + -0.6102 0.0000 0.0000 + 0.0000 -0.6102 0.0000 + 0.0000 0.0000 -0.6102 +Spin-dipolar contribution to J (Hz): + 0.0393 0.1141 0.0374 + -0.1152 0.0489 -0.0132 + -0.0157 0.0391 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4884 0.3513 0.2140 + 0.3513 -0.4453 -0.0022 + 0.2140 -0.0022 -0.0433 + +Total spin-spin coupling tensor J (Hz): + 0.5081 0.8403 0.5579 + 0.5036 -1.4119 0.0358 + 0.4800 0.1135 -0.9347 + + Diagonalized JT*J matrix: + + J[17,19](DSO) 2.980 1.489 -0.295 iso= 1.391 + J[17,19](PSO) -2.261 -1.850 -0.156 iso= -1.422 + J[17,19](FC) -0.610 -0.610 -0.610 iso= -0.610 + J[17,19](SD) 0.042 -0.009 0.051 iso= 0.028 + J[17,19](SD/FC) 0.602 -0.092 -0.510 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 0.753 -1.071 -1.521 iso= -0.613 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8160 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6260 -2.2817 0.2209 + -0.4039 -2.7226 -0.1246 + 0.6506 -0.5573 -2.5440 +Paramagnetic contribution to J (Hz): + -0.4917 2.2850 -0.1582 + 0.4279 2.5145 0.1129 + -0.5835 0.5410 2.4214 +Fermi-contact contribution to J (Hz): + -0.6805 0.0000 0.0000 + 0.0000 -0.6805 0.0000 + 0.0000 0.0000 -0.6805 +Spin-dipolar contribution to J (Hz): + -0.0124 -0.0524 -0.0141 + 0.0514 -0.0040 0.0119 + 0.0098 -0.0121 -0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3617 0.1793 -0.1063 + 0.1793 0.1102 0.0025 + -0.1063 0.0025 0.2513 + +Total spin-spin coupling tensor J (Hz): + -0.9204 0.1302 -0.0577 + 0.2546 -0.7823 0.0027 + -0.0294 -0.0259 -0.5557 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -2.569 -2.999 0.927 iso= -1.547 + J[17,20](PSO) 2.435 2.907 -0.898 iso= 1.481 + J[17,20](FC) -0.680 -0.680 -0.680 iso= -0.680 + J[17,20](SD) -0.003 -0.007 -0.010 iso= -0.007 + J[17,20](SD/FC) 0.276 0.120 -0.396 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.543 -0.659 -1.057 iso= -0.753 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8166 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5959 1.5341 0.1901 + 0.5388 1.1078 0.1982 + -1.5524 -2.0401 -0.3145 +Paramagnetic contribution to J (Hz): + 0.6281 -1.3892 -0.2225 + -0.3776 -1.0552 -0.2731 + 1.4870 1.9833 0.2066 +Fermi-contact contribution to J (Hz): + 0.1018 0.0000 0.0000 + 0.0000 0.1018 0.0000 + 0.0000 0.0000 0.1018 +Spin-dipolar contribution to J (Hz): + 0.0158 0.0420 0.0227 + 0.0038 -0.0168 0.0137 + -0.0097 -0.0066 0.0190 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1000 0.0228 -0.0518 + 0.0228 0.0626 -0.0898 + -0.0518 -0.0898 0.0374 + +Total spin-spin coupling tensor J (Hz): + 0.0499 0.2096 -0.0616 + 0.1878 0.2002 -0.1510 + -0.1270 -0.1532 0.0503 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -1.011 -0.861 2.069 iso= 0.066 + J[17,21](PSO) 0.902 0.744 -1.866 iso= -0.073 + J[17,21](FC) 0.102 0.102 0.102 iso= 0.102 + J[17,21](SD) 0.026 -0.019 0.011 iso= 0.006 + J[17,21](SD/FC) -0.054 -0.052 0.106 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.036 -0.086 0.422 iso= 0.100 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6297 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0159 1.1573 0.2273 + 1.4411 0.6905 0.4399 + 0.0092 0.1014 -1.7964 +Paramagnetic contribution to J (Hz): + 2.0102 -1.0493 -0.2292 + -1.3455 -0.6069 -0.4302 + -0.0061 -0.0838 1.7252 +Fermi-contact contribution to J (Hz): + 0.0843 0.0000 0.0000 + 0.0000 0.0843 0.0000 + 0.0000 0.0000 0.0843 +Spin-dipolar contribution to J (Hz): + -0.0197 -0.0517 0.0087 + 0.0102 0.0018 -0.0030 + -0.0029 -0.0025 -0.0063 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1612 -0.0569 -0.0023 + -0.0569 0.1157 0.0114 + -0.0023 0.0114 0.0455 + +Total spin-spin coupling tensor J (Hz): + -0.1023 -0.0006 0.0044 + 0.0488 0.2853 0.0181 + -0.0021 0.0265 0.0523 + + Diagonalized JT*J matrix: + + J[17,22](DSO) -1.830 -2.395 1.103 iso= -1.041 + J[17,22](PSO) 1.756 2.357 -0.984 iso= 1.043 + J[17,22](FC) 0.084 0.084 0.084 iso= 0.084 + J[17,22](SD) -0.005 -0.012 -0.007 iso= -0.008 + J[17,22](SD/FC) 0.042 -0.129 0.086 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) 0.048 -0.095 0.282 iso= 0.078 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1150 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0447 0.3361 -0.1270 + -0.4206 1.5484 1.4552 + -0.3030 1.6248 -4.8124 +Paramagnetic contribution to J (Hz): + 5.5634 0.2142 0.2130 + 0.8619 -1.8194 -1.3459 + 0.3637 -1.4906 4.5562 +Fermi-contact contribution to J (Hz): + 17.8613 0.0000 0.0000 + 0.0000 17.8613 0.0000 + 0.0000 0.0000 17.8613 +Spin-dipolar contribution to J (Hz): + 0.3897 -0.0382 0.0915 + 0.0400 0.1730 0.0601 + 0.1090 0.0422 -0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6778 -0.8632 -0.4583 + -0.8632 0.3994 -0.2039 + -0.4583 -0.2039 0.2784 + +Total spin-spin coupling tensor J (Hz): + 17.0919 -0.3512 -0.2809 + -0.3819 18.1627 -0.0345 + -0.2887 -0.0275 17.8736 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -5.277 -5.121 1.090 iso= -3.103 + J[18,19](PSO) 5.135 4.820 -1.655 iso= 2.767 + J[18,19](FC) 17.861 17.861 17.861 iso= 17.861 + J[18,19](SD) 0.402 -0.045 0.196 iso= 0.184 + J[18,19](SD/FC) -1.224 0.431 0.793 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 16.897 17.946 18.285 iso= 17.709 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4672 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6992 6.6858 1.7681 + -0.0527 0.0572 0.3756 + 0.2031 1.9319 -1.1071 +Paramagnetic contribution to J (Hz): + 0.4395 -5.9750 -1.5520 + 1.2914 -0.1497 0.0012 + 0.1353 -1.6773 0.7631 +Fermi-contact contribution to J (Hz): + 10.6322 0.0000 0.0000 + 0.0000 10.6322 0.0000 + 0.0000 0.0000 10.6322 +Spin-dipolar contribution to J (Hz): + 0.0721 0.4458 0.1541 + -0.3236 0.0875 -0.0209 + -0.0249 0.1571 -0.1167 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0303 -0.2727 -0.0904 + -0.2727 -0.1255 -0.1252 + -0.0904 -0.1252 0.0954 + +Total spin-spin coupling tensor J (Hz): + 10.4749 0.8840 0.2797 + 0.6424 10.5017 0.2308 + 0.2232 0.2865 10.2669 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -3.648 -1.605 3.503 iso= -0.583 + J[18,20](PSO) 2.495 1.123 -2.565 iso= 0.351 + J[18,20](FC) 10.632 10.632 10.632 iso= 10.632 + J[18,20](SD) 0.018 -0.147 0.172 iso= 0.014 + J[18,20](SD/FC) 0.227 0.145 -0.373 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 9.725 10.149 11.370 iso= 10.415 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7581 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5857 -1.0249 -0.1202 + 0.4089 -0.5167 0.0010 + -1.5332 0.2749 -0.1175 +Paramagnetic contribution to J (Hz): + -0.4715 1.0286 0.0795 + -0.3989 0.4626 0.0004 + 1.4972 -0.2728 0.0601 +Fermi-contact contribution to J (Hz): + -0.0200 0.0000 0.0000 + 0.0000 -0.0200 0.0000 + 0.0000 0.0000 -0.0200 +Spin-dipolar contribution to J (Hz): + 0.0016 -0.0047 -0.0085 + -0.0008 0.0047 -0.0017 + 0.0078 0.0051 -0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0108 -0.0334 -0.0264 + -0.0334 -0.0083 0.0163 + -0.0264 0.0163 -0.0025 + +Total spin-spin coupling tensor J (Hz): + 0.1066 -0.0345 -0.0756 + -0.0243 -0.0776 0.0160 + -0.0546 0.0235 -0.0905 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -0.639 -0.594 1.184 iso= -0.016 + J[18,21](PSO) 0.610 0.545 -1.104 iso= 0.017 + J[18,21](FC) -0.020 -0.020 -0.020 iso= -0.020 + J[18,21](SD) 0.002 -0.005 -0.001 iso= -0.001 + J[18,21](SD/FC) -0.027 -0.016 0.043 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.074 -0.090 0.102 iso= -0.020 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9357 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6305 -0.7630 -0.0316 + 1.6005 -0.4398 0.0468 + 0.0830 -0.0078 -0.1021 +Paramagnetic contribution to J (Hz): + -0.5271 0.8089 0.0302 + -1.5619 0.3935 -0.0436 + -0.0755 0.0127 0.0518 +Fermi-contact contribution to J (Hz): + -0.0140 0.0000 0.0000 + 0.0000 -0.0140 0.0000 + 0.0000 0.0000 -0.0140 +Spin-dipolar contribution to J (Hz): + 0.0069 0.0081 -0.0054 + -0.0026 0.0060 -0.0008 + 0.0052 0.0087 0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0216 0.0042 0.0041 + 0.0042 -0.0250 0.0013 + 0.0041 0.0013 0.0034 + +Total spin-spin coupling tensor J (Hz): + 0.1180 0.0583 -0.0027 + 0.0402 -0.0793 0.0037 + 0.0169 0.0148 -0.0585 + + Diagonalized JT*J matrix: + + J[18,22](DSO) -0.097 -0.546 0.731 iso= 0.030 + J[18,22](PSO) 0.049 0.496 -0.628 iso= -0.027 + J[18,22](FC) -0.014 -0.014 -0.014 iso= -0.014 + J[18,22](SD) 0.004 0.003 0.009 iso= 0.005 + J[18,22](SD/FC) 0.003 -0.018 0.014 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,22](Total) -0.055 -0.078 0.113 iso= -0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5531 -12.0905 -1.5973 + -3.1894 -1.6686 0.4424 + 0.4662 -1.6157 -7.0178 +Paramagnetic contribution to J (Hz): + 2.7624 10.0626 1.6908 + 2.4350 2.8391 -0.0606 + -0.0773 1.7030 5.8997 +Fermi-contact contribution to J (Hz): + 2.7913 0.0000 0.0000 + 0.0000 2.7913 0.0000 + 0.0000 0.0000 2.7913 +Spin-dipolar contribution to J (Hz): + 0.6219 -0.9745 -0.0439 + 1.1410 0.6364 0.4508 + 0.4481 -0.0393 -0.0691 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.5327 -0.1085 -1.2108 + -0.1085 -1.4966 -1.2061 + -1.2108 -1.2061 3.0297 + +Total spin-spin coupling tensor J (Hz): + 3.0899 -3.1109 -1.1612 + 0.2781 3.1016 -0.3734 + -0.3738 -1.1582 4.6336 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -8.330 -6.749 4.839 iso= -3.413 + J[19,20](PSO) 8.448 5.521 -2.468 iso= 3.834 + J[19,20](FC) 2.791 2.791 2.791 iso= 2.791 + J[19,20](SD) 0.784 -0.164 0.569 iso= 0.396 + J[19,20](SD/FC) -2.135 3.588 -1.453 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 1.558 4.989 4.279 iso= 3.608 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.7039 -0.3746 -1.2055 + 2.7838 -0.7935 13.0821 + 1.4561 2.8942 1.9063 +Paramagnetic contribution to J (Hz): + 4.4797 0.2029 1.4951 + -2.7217 1.5920 -11.0469 + -0.9746 -1.4717 -0.6125 +Fermi-contact contribution to J (Hz): + -18.9603 0.0000 0.0000 + 0.0000 -18.9603 0.0000 + 0.0000 0.0000 -18.9603 +Spin-dipolar contribution to J (Hz): + -0.0894 -0.4298 0.1817 + -0.1492 0.7396 0.3909 + 0.4548 -0.3812 0.6857 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.9526 1.7256 -1.8695 + 1.7256 -1.6496 0.0811 + -1.8695 0.0811 -1.3009 + +Total spin-spin coupling tensor J (Hz): + -17.3214 1.1242 -1.3982 + 1.6385 -19.0718 2.5071 + -0.9331 1.1224 -18.2817 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -5.397 8.666 -7.861 iso= -1.530 + J[21,22](PSO) 4.036 -5.868 7.291 iso= 1.820 + J[21,22](FC) -18.960 -18.960 -18.960 iso= -18.960 + J[21,22](SD) -0.276 0.715 0.897 iso= 0.445 + J[21,22](SD/FC) 4.091 -1.379 -2.710 iso= 0.001 + --------------- --------------- --------------- --------------- + J[21,22](Total) -16.506 -16.826 -21.344 iso= -18.225 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6750 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1433 0.3344 4.7338 + 2.7443 -2.0455 2.2754 + -0.7023 0.2148 -2.3909 +Paramagnetic contribution to J (Hz): + -1.5030 -0.1395 -4.4489 + -2.4989 1.7584 -2.2564 + 0.9809 -0.1440 2.0825 +Fermi-contact contribution to J (Hz): + 2.1506 0.0000 0.0000 + 0.0000 2.1506 0.0000 + 0.0000 0.0000 2.1506 +Spin-dipolar contribution to J (Hz): + 0.0790 -0.0527 0.0818 + 0.0559 -0.0396 0.0219 + -0.0571 -0.1244 0.0552 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3516 0.6544 -0.1907 + 0.6544 0.2895 0.2174 + -0.1907 0.2174 0.0621 + +Total spin-spin coupling tensor J (Hz): + 2.5182 0.7966 0.1760 + 0.9556 2.1134 0.2582 + 0.0309 0.1639 1.9595 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -2.005 -3.024 2.736 iso= -0.764 + J[21,23](PSO) 1.873 2.638 -2.172 iso= 0.779 + J[21,23](FC) 2.151 2.151 2.151 iso= 2.151 + J[21,23](SD) 0.020 0.047 0.028 iso= 0.032 + J[21,23](SD/FC) -0.639 0.133 0.506 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 1.398 1.944 3.249 iso= 2.197 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5020 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9998 -4.9775 -1.3245 + 1.8855 -2.7352 -0.1842 + -1.5636 1.4790 -0.6667 +Paramagnetic contribution to J (Hz): + -2.2032 4.6976 1.0728 + -2.1107 2.3959 0.2355 + 1.2954 -1.4611 0.2958 +Fermi-contact contribution to J (Hz): + 5.7453 0.0000 0.0000 + 0.0000 5.7453 0.0000 + 0.0000 0.0000 5.7453 +Spin-dipolar contribution to J (Hz): + 0.2119 -0.0788 -0.0259 + 0.0429 0.2184 -0.0889 + -0.0230 0.0744 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0438 0.2532 -0.4272 + 0.2532 -0.3436 0.0173 + -0.4272 0.0173 0.3001 + +Total spin-spin coupling tensor J (Hz): + 6.7976 -0.1055 -0.7048 + 0.0709 5.2807 -0.0202 + -0.7184 0.1097 5.6794 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -2.439 -1.486 3.522 iso= -0.134 + J[22,23](PSO) 2.142 1.078 -2.732 iso= 0.163 + J[22,23](FC) 5.745 5.745 5.745 iso= 5.745 + J[22,23](SD) 0.191 0.051 0.192 iso= 0.145 + J[22,23](SD/FC) -0.375 -0.040 0.416 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 5.265 5.349 7.144 iso= 5.919 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 5.701 2.232 -0.561 1.091 0.173 + 11 H 5.701 0.000 -18.696 5.775 1.457 -0.126 + 12 H 2.232 -18.696 0.000 12.299 6.221 -0.299 + 13 H -0.561 5.775 12.299 0.000 -12.488 12.272 + 14 H 1.091 1.457 6.221 -12.488 0.000 2.432 + 15 H 0.173 -0.126 -0.299 12.272 2.432 0.000 + 16 H 0.000 0.000 0.000 -0.642 -0.572 4.547 + 17 H 0.000 0.088 0.021 -0.118 -0.345 -2.204 + 18 H 0.000 0.000 0.000 0.000 0.094 0.536 + 19 H 0.000 0.000 0.000 0.029 0.034 0.000 + 20 H 0.000 0.000 0.000 0.000 0.000 0.000 + 21 H -3.270 3.631 6.579 -0.275 -0.508 11.837 + 22 H -1.639 0.903 3.676 0.007 1.924 4.996 + 23 H 10.180 -1.712 -3.232 0.084 0.000 -0.660 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 0.000 0.000 -3.270 + 11 H 0.000 0.088 0.000 0.000 0.000 3.631 + 12 H 0.000 0.021 0.000 0.000 0.000 6.579 + 13 H -0.642 -0.118 0.000 0.029 0.000 -0.275 + 14 H -0.572 -0.345 0.094 0.034 0.000 -0.508 + 15 H 4.547 -2.204 0.536 0.000 0.000 11.837 + 16 H 0.000 16.092 -0.660 0.919 0.731 -0.158 + 17 H 16.092 0.000 11.415 -0.613 -0.753 0.100 + 18 H -0.660 11.415 0.000 17.709 10.415 -0.020 + 19 H 0.919 -0.613 17.709 0.000 3.608 0.000 + 20 H 0.731 -0.753 10.415 3.608 0.000 0.000 + 21 H -0.158 0.100 -0.020 0.000 0.000 0.000 + 22 H -0.111 0.078 -0.007 0.000 0.000 -18.225 + 23 H 0.067 0.000 0.000 0.000 0.000 2.197 + 22 H 23 H + 10 H -1.639 10.180 + 11 H 0.903 -1.712 + 12 H 3.676 -3.232 + 13 H 0.007 0.084 + 14 H 1.924 0.000 + 15 H 4.996 -0.660 + 16 H -0.111 0.067 + 17 H 0.078 0.000 + 18 H -0.007 0.000 + 19 H 0.000 0.000 + 20 H 0.000 0.000 + 21 H -18.225 2.197 + 22 H 0.000 5.919 + 23 H 5.919 0.000 + +NMR spin-spin coupling calculation done in 5.1 sec + +Maximum memory used throughout the entire PROP-calculation: 217.5 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 ... 260.936 sec (= 4.349 min) +Startup calculation ... 7.473 sec (= 0.125 min) 2.9 % +SCF iterations ... 79.212 sec (= 1.320 min) 30.4 % +Property integrals ... 9.618 sec (= 0.160 min) 3.7 % +SCF Response ... 158.548 sec (= 2.642 min) 60.8 % +Property calculations ... 6.086 sec (= 0.101 min) 2.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 21 seconds 694 msec