From 43a23e6a0160bb082669bba4729961983d0bf186 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:29:17 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,9}" hochladen --- Butadien/p_{0,9}/orca_nmr.out | 3190 +++++++++ Butadien/p_{0,9}/orca_opt.out | 11862 +++++++++++++++++++++++++++++++ Butadien/p_{0,9}/orca_sscc.out | 5435 ++++++++++++++ 3 files changed, 20487 insertions(+) create mode 100644 Butadien/p_{0,9}/orca_nmr.out create mode 100644 Butadien/p_{0,9}/orca_opt.out create mode 100644 Butadien/p_{0,9}/orca_sscc.out diff --git a/Butadien/p_{0,9}/orca_nmr.out b/Butadien/p_{0,9}/orca_nmr.out new file mode 100644 index 0000000..22f37d4 --- /dev/null +++ b/Butadien/p_{0,9}/orca_nmr.out @@ -0,0 +1,3190 @@ + + ***************** + * 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 13:11:42 2026 + * Host name: algochem-pc1 + * Process ID: 45972 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} + *********************************** + + + +*************************************** +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 1.008899 2.317019 0.276471 + C -0.458438 2.472724 0.569666 + C -1.287219 1.341641 -0.047623 + C -0.645991 -0.038067 0.204481 + C -1.524459 -1.153102 -0.291150 + C -2.044113 -2.136115 0.462372 + C 0.767816 -0.099828 -0.447212 + C 1.546060 -1.293097 0.051459 + C 1.980921 -2.312520 -0.707077 + C 1.547898 1.177944 -0.201526 + H 1.662337 3.188766 0.452751 + H -0.814006 3.458624 0.198132 + H -0.615407 2.509428 1.673583 + H -1.372023 1.499332 -1.145969 + H -2.321439 1.349652 0.353295 + H -0.510965 -0.156645 1.304158 + H -1.746854 -1.132217 -1.375660 + H -1.840838 -2.196309 1.544920 + H -2.686260 -2.918961 0.029489 + H 0.636570 -0.221780 -1.549593 + H 1.762435 -1.292496 1.136387 + H 1.781185 -2.345723 -1.791481 + H 2.546313 -3.153376 -0.275977 + H 2.627576 1.135106 -0.423898 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.906543 4.378531 0.522454 + 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 + 2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994 + 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 + 4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194 + 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756 + 6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108 + 7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243 + 8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182 + 9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829 + 10 H 1.0000 0 1.008 3.141362 6.025894 0.855575 + 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415 + 12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614 + 13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568 + 14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631 + 15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501 + 16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621 + 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 + 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726 + 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 + 20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460 + 21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408 + 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 + 23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504421891166 0.00000000 0.00000000 + C 2 1 0 1.532081071083 111.88128827 0.00000000 + C 3 2 1 1.542181552238 111.69706523 45.52547929 + C 4 3 2 1.503548857341 111.50931869 174.75300092 + C 5 4 3 1.343186599981 125.72221282 240.53618221 + C 4 3 2 1.558001418683 110.14500215 298.81296564 + C 7 4 3 1.509379805131 111.16346588 166.50604644 + C 8 7 4 1.343020552913 125.48106848 117.49698740 + C 1 2 3 1.347773315374 123.13752086 346.08550448 + H 1 2 3 1.103629779524 117.68461338 165.24890964 + H 2 1 3 1.111964444477 109.78738264 237.18967342 + H 2 1 3 1.115625023682 109.48018105 122.58467691 + H 3 2 1 1.112844151538 109.52814479 285.10699927 + H 3 2 1 1.109238670100 110.69596195 167.92293197 + H 4 3 2 1.114263104966 107.87400509 55.71859230 + H 5 4 3 1.107274879761 115.22818588 60.31671147 + H 6 5 4 1.103111152860 121.27734461 359.34715361 + H 6 5 4 1.101175881054 121.69262970 179.64270840 + H 7 4 3 1.116844515580 108.09301186 284.23781335 + H 8 7 4 1.106294385329 115.11369894 297.20012019 + H 9 8 7 1.103145024066 121.29358626 359.57626497 + H 9 8 7 1.101160359076 121.65174283 179.92074651 + H 10 1 2 1.103172236920 119.71656340 178.25584795 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842945364179 0.00000000 0.00000000 + C 2 1 0 2.895213639312 111.88128827 0.00000000 + C 3 2 1 2.914300782516 111.69706523 45.52547929 + C 4 3 2 2.841295569344 111.50931869 174.75300092 + C 5 4 3 2.538254820717 125.72221282 240.53618221 + C 4 3 2 2.944195997572 110.14500215 298.81296564 + C 7 4 3 2.852314463769 111.16346588 166.50604644 + C 8 7 4 2.537941037233 125.48106848 117.49698740 + C 1 2 3 2.546922456664 123.13752086 346.08550448 + H 1 2 3 2.085558036541 117.68461338 165.24890964 + H 2 1 3 2.101308270719 109.78738264 237.18967342 + H 2 1 3 2.108225762909 109.48018105 122.58467691 + H 3 2 1 2.102970676143 109.52814479 285.10699927 + H 3 2 1 2.096157303644 110.69596195 167.92293197 + H 4 3 2 2.105652109519 107.87400509 55.71859230 + H 5 4 3 2.092446277719 115.22818588 60.31671147 + H 6 5 4 2.084577974180 121.27734461 359.34715361 + H 6 5 4 2.080920840471 121.69262970 179.64270840 + H 7 4 3 2.110530268618 108.09301186 284.23781335 + H 8 7 4 2.090593411766 115.11369894 297.20012019 + H 9 8 7 2.084641981482 121.29358626 359.57626497 + H 9 8 7 2.080891508184 121.65174283 179.92074651 + H 10 1 2 2.084693406325 119.71656340 178.25584795 + +--------------------- +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 ... 49715 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 89413 + la=0 lb=0: 5099 shell pairs + la=1 lb=0: 12070 shell pairs + la=1 lb=1: 6881 shell pairs + la=2 lb=0: 6102 shell pairs + la=2 lb=1: 6903 shell pairs + la=2 lb=2: 1779 shell pairs + la=3 lb=0: 2960 shell pairs + la=3 lb=1: 3203 shell pairs + la=3 lb=2: 1625 shell pairs + la=3 lb=3: 387 shell pairs + la=4 lb=0: 904 shell pairs + la=4 lb=1: 1012 shell pairs + la=4 lb=2: 513 shell pairs + la=4 lb=3: 231 shell pairs + la=4 lb=4: 46 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 70.16 + MB left = 4025.84 + 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= 506.692549810879 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.433e-06 +Time for diagonalization ... 0.104 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.065 sec +Total time needed ... 0.184 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 ... 109504 +Total number of batches ... 1724 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4563 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 127.3 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 .... 506.6925498109 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 73.991270178 + EX = -55.174914155 + EC = -2.410542712 + EX+EC = -57.585456866 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.6 sec +Maximum memory used throughout the entire GUESS-calculation: 121.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.3986354002832400 0.00e+00 1.11e-03 2.05e-02 1.49e-01 0.700 4.9 + 2 -389.5247905206866221 -1.26e-01 8.31e-04 1.59e-02 7.59e-02 0.700 4.8 + ***Turning on AO-DIIS*** + 3 -389.5730751146351736 -4.83e-02 4.66e-04 9.47e-03 2.62e-02 0.700 4.5 + 4 -389.6006747921133524 -2.76e-02 1.05e-03 2.80e-02 1.46e-02 0.000 4.4 + 5 -389.6616336125783278 -6.10e-02 1.18e-04 3.03e-03 5.76e-03 0.000 4.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6621126449493318 -4.79e-04 4.81e-05 7.47e-04 1.24e-03 4.5 + *** Restarting incremental Fock matrix formation *** + 7 -389.6621440422659930 -3.14e-05 6.18e-05 1.31e-03 3.43e-04 4.7 + 8 -389.6621322272454222 1.18e-05 1.67e-05 3.96e-04 1.13e-03 3.9 + 9 -389.6621499668521551 -1.77e-05 1.40e-05 2.74e-04 1.10e-04 4.0 + 10 -389.6621494631655764 5.04e-07 4.22e-06 1.03e-04 1.25e-04 3.8 + 11 -389.6621505503842968 -1.09e-06 3.86e-06 8.52e-05 5.32e-05 3.8 + 12 -389.6621505510425436 -6.58e-10 1.78e-06 5.02e-05 8.24e-05 3.8 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.66215065242437 Eh -10603.24618 eV + +Components: +Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV +Electronic Energy : -896.35470046330386 Eh -24391.05142 eV +One Electron Energy: -1528.28527746298892 Eh -41586.75663 eV +Two Electron Energy: 631.93057699968506 Eh 17195.70521 eV + +Virial components: +Potential Energy : -777.09474514769613 Eh -21145.82305 eV +Kinetic Energy : 387.43259449527170 Eh 10542.57687 eV +Virial Ratio : 2.00575469433607 + +DFT components: +N(Alpha) : 37.000064804615 electrons +N(Beta) : 37.000064804615 electrons +N(Total) : 74.000129609230 electrons +E(X) : -57.107931611998 Eh +E(C) : -2.410306788797 Eh +E(XC) : -59.518238400795 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.5825e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0154e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7797e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2352e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2416e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2985e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.004659 -272.2406 + 1 2.0000 -10.001574 -272.1567 + 2 2.0000 -9.996136 -272.0087 + 3 2.0000 -9.992750 -271.9166 + 4 2.0000 -9.992288 -271.9040 + 5 2.0000 -9.991617 -271.8857 + 6 2.0000 -9.989408 -271.8256 + 7 2.0000 -9.987860 -271.7835 + 8 2.0000 -9.983837 -271.6740 + 9 2.0000 -9.983593 -271.6674 + 10 2.0000 -0.788953 -21.4685 + 11 2.0000 -0.726418 -19.7668 + 12 2.0000 -0.720931 -19.6175 + 13 2.0000 -0.673455 -18.3256 + 14 2.0000 -0.658985 -17.9319 + 15 2.0000 -0.578528 -15.7425 + 16 2.0000 -0.561109 -15.2685 + 17 2.0000 -0.512818 -13.9545 + 18 2.0000 -0.508180 -13.8283 + 19 2.0000 -0.475902 -12.9500 + 20 2.0000 -0.448302 -12.1989 + 21 2.0000 -0.412641 -11.2285 + 22 2.0000 -0.406476 -11.0608 + 23 2.0000 -0.398439 -10.8421 + 24 2.0000 -0.386613 -10.5203 + 25 2.0000 -0.376485 -10.2447 + 26 2.0000 -0.367475 -9.9995 + 27 2.0000 -0.348065 -9.4713 + 28 2.0000 -0.333449 -9.0736 + 29 2.0000 -0.320316 -8.7162 + 30 2.0000 -0.319350 -8.6899 + 31 2.0000 -0.296297 -8.0627 + 32 2.0000 -0.289229 -7.8703 + 33 2.0000 -0.279286 -7.5998 + 34 2.0000 -0.232682 -6.3316 + 35 2.0000 -0.228020 -6.2047 + 36 2.0000 -0.216792 -5.8992 + 37 0.0000 -0.033646 -0.9155 + 38 0.0000 -0.023515 -0.6399 + 39 0.0000 -0.008632 -0.2349 + 40 0.0000 -0.001580 -0.0430 + 41 0.0000 -0.000059 -0.0016 + 42 0.0000 0.010989 0.2990 + 43 0.0000 0.015051 0.4096 + 44 0.0000 0.029540 0.8038 + 45 0.0000 0.033499 0.9116 + 46 0.0000 0.036929 1.0049 + 47 0.0000 0.041155 1.1199 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.168960 + 1 C : -0.181843 + 2 C : -0.223569 + 3 C : -0.144352 + 4 C : -0.141386 + 5 C : -0.242196 + 6 C : 0.071223 + 7 C : -0.129588 + 8 C : -0.237429 + 9 C : -0.170732 + 10 H : 0.109220 + 11 H : 0.115820 + 12 H : 0.122190 + 13 H : 0.130409 + 14 H : 0.142173 + 15 H : 0.090426 + 16 H : 0.105796 + 17 H : 0.095715 + 18 H : 0.113685 + 19 H : 0.085511 + 20 H : 0.117082 + 21 H : 0.096877 + 22 H : 0.113300 + 23 H : 0.130629 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.270455 s : 3.270455 + pz : 0.947548 p : 2.806217 + px : 0.914331 + py : 0.944338 + dz2 : 0.012711 d : 0.083492 + dxz : 0.016126 + dyz : 0.011238 + dx2y2 : 0.007477 + dxy : 0.035940 + f0 : 0.000678 f : 0.008214 + f+1 : 0.000965 + f-1 : 0.001082 + f+2 : 0.001186 + f-2 : 0.000717 + f+3 : 0.001335 + f-3 : 0.002251 + g0 : 0.000047 g : 0.000582 + g+1 : 0.000025 + g-1 : 0.000029 + g+2 : 0.000052 + g-2 : 0.000054 + g+3 : 0.000092 + g-3 : 0.000037 + g+4 : 0.000129 + g-4 : 0.000117 + + 1 C s : 3.286240 s : 3.286240 + pz : 0.995389 p : 2.789297 + px : 0.860093 + py : 0.933815 + dz2 : 0.033327 d : 0.098810 + dxz : 0.015056 + dyz : 0.007940 + dx2y2 : 0.024389 + dxy : 0.018096 + f0 : 0.000744 f : 0.007030 + f+1 : 0.001054 + f-1 : 0.000636 + f+2 : 0.001015 + f-2 : 0.000904 + f+3 : 0.001080 + f-3 : 0.001597 + g0 : 0.000083 g : 0.000466 + g+1 : 0.000051 + g-1 : 0.000045 + g+2 : 0.000025 + g-2 : 0.000024 + g+3 : 0.000052 + g-3 : 0.000026 + g+4 : 0.000069 + g-4 : 0.000090 + + 2 C s : 3.294162 s : 3.294162 + pz : 1.045393 p : 2.820609 + px : 0.970462 + py : 0.804754 + dz2 : 0.034007 d : 0.100997 + dxz : 0.011163 + dyz : 0.015969 + dx2y2 : 0.030475 + dxy : 0.009384 + f0 : 0.000932 f : 0.007348 + f+1 : 0.000501 + f-1 : 0.001125 + f+2 : 0.000973 + f-2 : 0.000929 + f+3 : 0.001180 + f-3 : 0.001707 + g0 : 0.000081 g : 0.000453 + g+1 : 0.000046 + g-1 : 0.000046 + g+2 : 0.000015 + g-2 : 0.000036 + g+3 : 0.000055 + g-3 : 0.000018 + g+4 : 0.000090 + g-4 : 0.000066 + + 3 C s : 3.381484 s : 3.381484 + pz : 1.040605 p : 2.626153 + px : 0.802673 + py : 0.782874 + dz2 : 0.040789 d : 0.127114 + dxz : 0.017786 + dyz : 0.015752 + dx2y2 : 0.025118 + dxy : 0.027669 + f0 : 0.001009 f : 0.009078 + f+1 : 0.001294 + f-1 : 0.000889 + f+2 : 0.000887 + f-2 : 0.001208 + f+3 : 0.001340 + f-3 : 0.002450 + g0 : 0.000089 g : 0.000523 + g+1 : 0.000051 + g-1 : 0.000042 + g+2 : 0.000031 + g-2 : 0.000035 + g+3 : 0.000066 + g-3 : 0.000028 + g+4 : 0.000090 + g-4 : 0.000091 + + 4 C s : 3.232090 s : 3.232090 + pz : 0.980172 p : 2.813856 + px : 0.922971 + py : 0.910712 + dz2 : 0.025684 d : 0.086346 + dxz : 0.012603 + dyz : 0.010856 + dx2y2 : 0.024898 + dxy : 0.012305 + f0 : 0.001029 f : 0.008514 + f+1 : 0.000874 + f-1 : 0.001627 + f+2 : 0.000866 + f-2 : 0.001469 + f+3 : 0.001079 + f-3 : 0.001571 + g0 : 0.000088 g : 0.000580 + g+1 : 0.000048 + g-1 : 0.000065 + g+2 : 0.000031 + g-2 : 0.000073 + g+3 : 0.000085 + g-3 : 0.000098 + g+4 : 0.000049 + g-4 : 0.000043 + + 5 C s : 3.267290 s : 3.267290 + pz : 0.983654 p : 2.910104 + px : 0.969790 + py : 0.956660 + dz2 : 0.018723 d : 0.058732 + dxz : 0.008130 + dyz : 0.010596 + dx2y2 : 0.008375 + dxy : 0.012908 + f0 : 0.000755 f : 0.005601 + f+1 : 0.000456 + f-1 : 0.000940 + f+2 : 0.000682 + f-2 : 0.001172 + f+3 : 0.000843 + f-3 : 0.000754 + g0 : 0.000074 g : 0.000469 + g+1 : 0.000041 + g-1 : 0.000060 + g+2 : 0.000026 + g-2 : 0.000046 + g+3 : 0.000083 + g-3 : 0.000081 + g+4 : 0.000036 + g-4 : 0.000021 + + 6 C s : 3.252609 s : 3.252609 + pz : 0.968930 p : 2.545349 + px : 0.779749 + py : 0.796670 + dz2 : 0.036879 d : 0.121506 + dxz : 0.013064 + dyz : 0.017572 + dx2y2 : 0.024700 + dxy : 0.029292 + f0 : 0.000893 f : 0.008788 + f+1 : 0.001303 + f-1 : 0.000919 + f+2 : 0.000855 + f-2 : 0.001156 + f+3 : 0.001238 + f-3 : 0.002424 + g0 : 0.000088 g : 0.000525 + g+1 : 0.000052 + g-1 : 0.000044 + g+2 : 0.000029 + g-2 : 0.000035 + g+3 : 0.000071 + g-3 : 0.000027 + g+4 : 0.000090 + g-4 : 0.000090 + + 7 C s : 3.227140 s : 3.227140 + pz : 0.980716 p : 2.808707 + px : 0.933895 + py : 0.894096 + dz2 : 0.024848 d : 0.084709 + dxz : 0.011048 + dyz : 0.012094 + dx2y2 : 0.021923 + dxy : 0.014796 + f0 : 0.001027 f : 0.008455 + f+1 : 0.000727 + f-1 : 0.001782 + f+2 : 0.000915 + f-2 : 0.001373 + f+3 : 0.001002 + f-3 : 0.001629 + g0 : 0.000089 g : 0.000577 + g+1 : 0.000041 + g-1 : 0.000071 + g+2 : 0.000040 + g-2 : 0.000063 + g+3 : 0.000088 + g-3 : 0.000095 + g+4 : 0.000054 + g-4 : 0.000036 + + 8 C s : 3.266503 s : 3.266503 + pz : 0.985687 p : 2.905846 + px : 0.969184 + py : 0.950975 + dz2 : 0.018654 d : 0.058984 + dxz : 0.007485 + dyz : 0.011501 + dx2y2 : 0.008516 + dxy : 0.012829 + f0 : 0.000770 f : 0.005626 + f+1 : 0.000374 + f-1 : 0.001017 + f+2 : 0.000728 + f-2 : 0.001143 + f+3 : 0.000902 + f-3 : 0.000693 + g0 : 0.000076 g : 0.000470 + g+1 : 0.000034 + g-1 : 0.000066 + g+2 : 0.000033 + g-2 : 0.000040 + g+3 : 0.000089 + g-3 : 0.000076 + g+4 : 0.000036 + g-4 : 0.000020 + + 9 C s : 3.290674 s : 3.290674 + pz : 0.959926 p : 2.799035 + px : 0.998627 + py : 0.840483 + dz2 : 0.011308 d : 0.071865 + dxz : 0.008902 + dyz : 0.020465 + dx2y2 : 0.026081 + dxy : 0.005108 + f0 : 0.000734 f : 0.008581 + f+1 : 0.000764 + f-1 : 0.001231 + f+2 : 0.000816 + f-2 : 0.001191 + f+3 : 0.001437 + f-3 : 0.002407 + g0 : 0.000045 g : 0.000577 + g+1 : 0.000019 + g-1 : 0.000038 + g+2 : 0.000044 + g-2 : 0.000060 + g+3 : 0.000099 + g-3 : 0.000030 + g+4 : 0.000134 + g-4 : 0.000109 + + 10 H s : 0.843384 s : 0.843384 + pz : 0.016210 p : 0.042494 + px : 0.012395 + py : 0.013890 + dz2 : 0.000657 d : 0.004823 + dxz : 0.000403 + dyz : 0.000913 + dx2y2 : 0.001400 + dxy : 0.001449 + f0 : 0.000005 f : 0.000080 + f+1 : 0.000009 + f-1 : 0.000016 + f+2 : 0.000000 + f-2 : 0.000006 + f+3 : 0.000042 + f-3 : 0.000003 + + 11 H s : 0.837598 s : 0.837598 + pz : 0.013443 p : 0.040778 + px : 0.013973 + py : 0.013362 + dz2 : 0.001002 d : 0.005718 + dxz : 0.000273 + dyz : 0.001233 + dx2y2 : 0.001571 + dxy : 0.001638 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000015 + f-2 : 0.000009 + f+3 : 0.000028 + f-3 : 0.000012 + + 12 H s : 0.830617 s : 0.830617 + pz : 0.011011 p : 0.041582 + px : 0.014694 + py : 0.015877 + dz2 : 0.001415 d : 0.005526 + dxz : 0.001908 + dyz : 0.001890 + dx2y2 : 0.000213 + dxy : 0.000100 + f0 : 0.000069 f : 0.000085 + f+1 : 0.000010 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.820317 s : 0.820317 + pz : 0.013384 p : 0.043833 + px : 0.016081 + py : 0.014368 + dz2 : 0.001385 d : 0.005359 + dxz : 0.001790 + dyz : 0.001815 + dx2y2 : 0.000154 + dxy : 0.000215 + f0 : 0.000066 f : 0.000082 + f+1 : 0.000005 + f-1 : 0.000009 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.813857 s : 0.813857 + pz : 0.012669 p : 0.038370 + px : 0.011865 + py : 0.013836 + dz2 : 0.001012 d : 0.005515 + dxz : 0.001279 + dyz : 0.000190 + dx2y2 : 0.001189 + dxy : 0.001846 + f0 : 0.000015 f : 0.000085 + f+1 : 0.000006 + f-1 : 0.000000 + f+2 : 0.000029 + f-2 : -0.000001 + f+3 : 0.000035 + f-3 : 0.000002 + + 15 H s : 0.849738 s : 0.849738 + pz : 0.020746 p : 0.052986 + px : 0.015544 + py : 0.016696 + dz2 : 0.002202 d : 0.006770 + dxz : 0.002090 + dyz : 0.001867 + dx2y2 : 0.000239 + dxy : 0.000373 + f0 : 0.000067 f : 0.000081 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 16 H s : 0.847067 s : 0.847067 + pz : 0.015758 p : 0.042289 + px : 0.014939 + py : 0.011591 + dz2 : 0.001567 d : 0.004770 + dxz : 0.001460 + dyz : 0.001456 + dx2y2 : 0.000122 + dxy : 0.000165 + f0 : 0.000064 f : 0.000078 + f+1 : 0.000018 + f-1 : -0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.854102 s : 0.854102 + pz : 0.016719 p : 0.045630 + px : 0.016228 + py : 0.012683 + dz2 : 0.001628 d : 0.004468 + dxz : 0.001329 + dyz : 0.001345 + dx2y2 : 0.000052 + dxy : 0.000114 + f0 : 0.000069 f : 0.000086 + f+1 : 0.000016 + f-1 : -0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : -0.000000 + + 18 H s : 0.839004 s : 0.839004 + pz : 0.011086 p : 0.042886 + px : 0.016941 + py : 0.014859 + dz2 : 0.000612 d : 0.004341 + dxz : 0.000629 + dyz : 0.000824 + dx2y2 : 0.001167 + dxy : 0.001109 + f0 : 0.000017 f : 0.000085 + f+1 : -0.000001 + f-1 : -0.000001 + f+2 : 0.000001 + f-2 : 0.000035 + f+3 : 0.000026 + f-3 : 0.000009 + + 19 H s : 0.853165 s : 0.853165 + pz : 0.020681 p : 0.054261 + px : 0.015221 + py : 0.018359 + dz2 : 0.002290 d : 0.006979 + dxz : 0.002088 + dyz : 0.002008 + dx2y2 : 0.000215 + dxy : 0.000378 + f0 : 0.000068 f : 0.000084 + f+1 : 0.000008 + f-1 : 0.000006 + f+2 : -0.000000 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 20 H s : 0.837269 s : 0.837269 + pz : 0.014787 p : 0.040790 + px : 0.015764 + py : 0.010239 + dz2 : 0.001586 d : 0.004780 + dxz : 0.001432 + dyz : 0.001483 + dx2y2 : 0.000117 + dxy : 0.000163 + f0 : 0.000065 f : 0.000079 + f+1 : 0.000018 + f-1 : -0.000004 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 21 H s : 0.852921 s : 0.852921 + pz : 0.016707 p : 0.045622 + px : 0.016872 + py : 0.012043 + dz2 : 0.001651 d : 0.004494 + dxz : 0.001318 + dyz : 0.001366 + dx2y2 : 0.000052 + dxy : 0.000106 + f0 : 0.000071 f : 0.000086 + f+1 : 0.000016 + f-1 : -0.000001 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : -0.000000 + + 22 H s : 0.839567 s : 0.839567 + pz : 0.011125 p : 0.042714 + px : 0.017042 + py : 0.014547 + dz2 : 0.000609 d : 0.004333 + dxz : 0.000518 + dyz : 0.000936 + dx2y2 : 0.001169 + dxy : 0.001101 + f0 : 0.000017 f : 0.000085 + f+1 : -0.000001 + f-1 : -0.000001 + f+2 : 0.000005 + f-2 : 0.000031 + f+3 : 0.000032 + f-3 : 0.000003 + + 23 H s : 0.822872 s : 0.822872 + pz : 0.015774 p : 0.041601 + px : 0.015241 + py : 0.010587 + dz2 : 0.000686 d : 0.004817 + dxz : 0.001202 + dyz : 0.000108 + dx2y2 : 0.001336 + dxy : 0.001484 + f0 : 0.000007 f : 0.000081 + f+1 : 0.000021 + f-1 : -0.000000 + f+2 : 0.000011 + f-2 : -0.000000 + f+3 : 0.000047 + f-3 : -0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.093349 + 1 C : 0.094997 + 2 C : 0.124958 + 3 C : -0.048749 + 4 C : 0.072595 + 5 C : 0.233421 + 6 C : -0.064301 + 7 C : 0.072239 + 8 C : 0.233184 + 9 C : 0.100664 + 10 H : -0.075620 + 11 H : -0.048958 + 12 H : -0.047221 + 13 H : -0.040364 + 14 H : -0.045584 + 15 H : -0.031719 + 16 H : -0.066718 + 17 H : -0.094195 + 18 H : -0.098170 + 19 H : -0.034916 + 20 H : -0.066695 + 21 H : -0.094534 + 22 H : -0.097823 + 23 H : -0.069841 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.556751 s : 2.556751 + pz : 0.806715 p : 2.747564 + px : 0.944690 + py : 0.996159 + dz2 : 0.061872 d : 0.546268 + dxz : 0.091639 + dyz : 0.054527 + dx2y2 : 0.143326 + dxy : 0.194905 + f0 : 0.003547 f : 0.053173 + f+1 : 0.004700 + f-1 : 0.004282 + f+2 : 0.008783 + f-2 : 0.005507 + f+3 : 0.010521 + f-3 : 0.015833 + g0 : 0.000430 g : 0.002895 + g+1 : 0.000232 + g-1 : 0.000192 + g+2 : 0.000263 + g-2 : 0.000297 + g+3 : 0.000342 + g-3 : 0.000289 + g+4 : 0.000508 + g-4 : 0.000343 + + 1 C s : 2.494435 s : 2.494435 + pz : 0.935972 p : 2.764499 + px : 0.908620 + py : 0.919908 + dz2 : 0.149111 d : 0.583438 + dxz : 0.094913 + dyz : 0.061242 + dx2y2 : 0.149121 + dxy : 0.129051 + f0 : 0.009965 f : 0.060781 + f+1 : 0.007697 + f-1 : 0.004681 + f+2 : 0.008950 + f-2 : 0.007939 + f+3 : 0.009541 + f-3 : 0.012008 + g0 : 0.000273 g : 0.001850 + g+1 : 0.000166 + g-1 : 0.000090 + g+2 : 0.000128 + g-2 : 0.000203 + g+3 : 0.000233 + g-3 : 0.000194 + g+4 : 0.000177 + g-4 : 0.000386 + + 2 C s : 2.489617 s : 2.489617 + pz : 0.937085 p : 2.743547 + px : 0.926888 + py : 0.879574 + dz2 : 0.149599 d : 0.580565 + dxz : 0.064117 + dyz : 0.094831 + dx2y2 : 0.160522 + dxy : 0.111495 + f0 : 0.009918 f : 0.059543 + f+1 : 0.003705 + f-1 : 0.008542 + f+2 : 0.008564 + f-2 : 0.007862 + f+3 : 0.010099 + f-3 : 0.010854 + g0 : 0.000260 g : 0.001771 + g+1 : 0.000116 + g-1 : 0.000137 + g+2 : 0.000090 + g-2 : 0.000225 + g+3 : 0.000253 + g-3 : 0.000137 + g+4 : 0.000374 + g-4 : 0.000179 + + 3 C s : 2.494120 s : 2.494120 + pz : 0.935230 p : 2.754635 + px : 0.901128 + py : 0.918277 + dz2 : 0.175952 d : 0.724001 + dxz : 0.106436 + dyz : 0.100286 + dx2y2 : 0.163321 + dxy : 0.178006 + f0 : 0.010510 f : 0.073704 + f+1 : 0.009185 + f-1 : 0.007831 + f+2 : 0.008888 + f-2 : 0.010177 + f+3 : 0.010716 + f-3 : 0.016396 + g0 : 0.000368 g : 0.002290 + g+1 : 0.000121 + g-1 : 0.000140 + g+2 : 0.000235 + g-2 : 0.000241 + g+3 : 0.000235 + g-3 : 0.000219 + g+4 : 0.000367 + g-4 : 0.000364 + + 4 C s : 2.556771 s : 2.556771 + pz : 0.979306 p : 2.751509 + px : 0.839727 + py : 0.932476 + dz2 : 0.169099 d : 0.562718 + dxz : 0.068900 + dyz : 0.108015 + dx2y2 : 0.111738 + dxy : 0.104966 + f0 : 0.007371 f : 0.053524 + f+1 : 0.005916 + f-1 : 0.012174 + f+2 : 0.007196 + f-2 : 0.007713 + f+3 : 0.007080 + f-3 : 0.006075 + g0 : 0.000408 g : 0.002883 + g+1 : 0.000224 + g-1 : 0.000223 + g+2 : 0.000155 + g-2 : 0.000394 + g+3 : 0.000438 + g-3 : 0.000275 + g+4 : 0.000381 + g-4 : 0.000384 + + 5 C s : 2.571177 s : 2.571177 + pz : 0.983447 p : 2.789843 + px : 0.863192 + py : 0.943204 + dz2 : 0.132831 d : 0.365478 + dxz : 0.040937 + dyz : 0.083808 + dx2y2 : 0.034958 + dxy : 0.072944 + f0 : 0.006891 f : 0.037703 + f+1 : 0.003123 + f-1 : 0.008263 + f+2 : 0.005683 + f-2 : 0.006376 + f+3 : 0.005068 + f-3 : 0.002297 + g0 : 0.000327 g : 0.002377 + g+1 : 0.000226 + g-1 : 0.000259 + g+2 : 0.000149 + g-2 : 0.000204 + g+3 : 0.000471 + g-3 : 0.000190 + g+4 : 0.000322 + g-4 : 0.000230 + + 6 C s : 2.496043 s : 2.496043 + pz : 0.934051 p : 2.767518 + px : 0.908090 + py : 0.925377 + dz2 : 0.173504 d : 0.724325 + dxz : 0.102285 + dyz : 0.102278 + dx2y2 : 0.161160 + dxy : 0.185098 + f0 : 0.010548 f : 0.074083 + f+1 : 0.009120 + f-1 : 0.007840 + f+2 : 0.008750 + f-2 : 0.010250 + f+3 : 0.010898 + f-3 : 0.016677 + g0 : 0.000367 g : 0.002332 + g+1 : 0.000121 + g-1 : 0.000158 + g+2 : 0.000241 + g-2 : 0.000225 + g+3 : 0.000247 + g-3 : 0.000230 + g+4 : 0.000361 + g-4 : 0.000382 + + 7 C s : 2.558058 s : 2.558058 + pz : 0.981660 p : 2.748887 + px : 0.822799 + py : 0.944429 + dz2 : 0.169965 d : 0.564684 + dxz : 0.059284 + dyz : 0.117589 + dx2y2 : 0.111698 + dxy : 0.106148 + f0 : 0.007413 f : 0.053261 + f+1 : 0.004681 + f-1 : 0.013303 + f+2 : 0.007204 + f-2 : 0.007598 + f+3 : 0.006803 + f-3 : 0.006260 + g0 : 0.000416 g : 0.002871 + g+1 : 0.000205 + g-1 : 0.000241 + g+2 : 0.000214 + g-2 : 0.000332 + g+3 : 0.000458 + g-3 : 0.000255 + g+4 : 0.000443 + g-4 : 0.000309 + + 8 C s : 2.571430 s : 2.571430 + pz : 0.984453 p : 2.790051 + px : 0.844881 + py : 0.960717 + dz2 : 0.133592 d : 0.365245 + dxz : 0.035136 + dyz : 0.089425 + dx2y2 : 0.039612 + dxy : 0.067480 + f0 : 0.007007 f : 0.037711 + f+1 : 0.002442 + f-1 : 0.008834 + f+2 : 0.005925 + f-2 : 0.006218 + f+3 : 0.005453 + f-3 : 0.001831 + g0 : 0.000335 g : 0.002378 + g+1 : 0.000206 + g-1 : 0.000271 + g+2 : 0.000181 + g-2 : 0.000169 + g+3 : 0.000518 + g-3 : 0.000147 + g+4 : 0.000310 + g-4 : 0.000239 + + 9 C s : 2.552797 s : 2.552797 + pz : 0.813770 p : 2.748526 + px : 0.962650 + py : 0.972106 + dz2 : 0.060126 d : 0.542202 + dxz : 0.042713 + dyz : 0.103188 + dx2y2 : 0.199345 + dxy : 0.136829 + f0 : 0.003782 f : 0.052912 + f+1 : 0.003467 + f-1 : 0.005090 + f+2 : 0.005479 + f-2 : 0.008769 + f+3 : 0.010559 + f-3 : 0.015767 + g0 : 0.000409 g : 0.002899 + g+1 : 0.000221 + g-1 : 0.000229 + g+2 : 0.000249 + g-2 : 0.000274 + g+3 : 0.000388 + g-3 : 0.000270 + g+4 : 0.000612 + g-4 : 0.000247 + + 10 H s : 0.777069 s : 0.777069 + pz : 0.064292 p : 0.233867 + px : 0.075738 + py : 0.093837 + dz2 : 0.006396 d : 0.063000 + dxz : 0.006395 + dyz : 0.012773 + dx2y2 : 0.020619 + dxy : 0.016816 + f0 : 0.000167 f : 0.001684 + f+1 : 0.000110 + f-1 : 0.000176 + f+2 : 0.000072 + f-2 : 0.000290 + f+3 : 0.000350 + f-3 : 0.000518 + + 11 H s : 0.748538 s : 0.748538 + pz : 0.069115 p : 0.233242 + px : 0.062943 + py : 0.101184 + dz2 : 0.011025 d : 0.065491 + dxz : 0.003374 + dyz : 0.016624 + dx2y2 : 0.016887 + dxy : 0.017581 + f0 : 0.000109 f : 0.001688 + f+1 : 0.000060 + f-1 : 0.000407 + f+2 : 0.000214 + f-2 : 0.000164 + f+3 : 0.000308 + f-3 : 0.000426 + + 12 H s : 0.744951 s : 0.744951 + pz : 0.116164 p : 0.235489 + px : 0.060440 + py : 0.058885 + dz2 : 0.020471 d : 0.065117 + dxz : 0.020838 + dyz : 0.022263 + dx2y2 : 0.001205 + dxy : 0.000340 + f0 : 0.000506 f : 0.001664 + f+1 : 0.000507 + f-1 : 0.000572 + f+2 : 0.000062 + f-2 : 0.000016 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.742369 s : 0.742369 + pz : 0.117176 p : 0.230787 + px : 0.058596 + py : 0.055015 + dz2 : 0.020799 d : 0.065518 + dxz : 0.022207 + dyz : 0.020840 + dx2y2 : 0.000690 + dxy : 0.000982 + f0 : 0.000514 f : 0.001690 + f+1 : 0.000569 + f-1 : 0.000513 + f+2 : 0.000037 + f-2 : 0.000054 + f+3 : 0.000002 + f-3 : 0.000000 + + 14 H s : 0.748414 s : 0.748414 + pz : 0.068320 p : 0.229972 + px : 0.106540 + py : 0.055112 + dz2 : 0.011449 d : 0.065496 + dxz : 0.017868 + dyz : 0.002096 + dx2y2 : 0.014455 + dxy : 0.019628 + f0 : 0.000108 f : 0.001701 + f+1 : 0.000464 + f-1 : 0.000011 + f+2 : 0.000280 + f-2 : 0.000122 + f+3 : 0.000269 + f-3 : 0.000447 + + 15 H s : 0.732348 s : 0.732348 + pz : 0.120858 p : 0.229544 + px : 0.054609 + py : 0.054077 + dz2 : 0.022583 d : 0.068069 + dxz : 0.021949 + dyz : 0.021429 + dx2y2 : 0.000670 + dxy : 0.001438 + f0 : 0.000562 f : 0.001758 + f+1 : 0.000568 + f-1 : 0.000530 + f+2 : 0.000032 + f-2 : 0.000063 + f+3 : 0.000003 + f-3 : 0.000001 + + 16 H s : 0.768947 s : 0.768947 + pz : 0.120767 p : 0.232781 + px : 0.058862 + py : 0.053152 + dz2 : 0.021951 d : 0.063324 + dxz : 0.019480 + dyz : 0.020053 + dx2y2 : 0.000673 + dxy : 0.001167 + f0 : 0.000532 f : 0.001666 + f+1 : 0.000511 + f-1 : 0.000511 + f+2 : 0.000044 + f-2 : 0.000066 + f+3 : 0.000001 + f-3 : 0.000002 + + 17 H s : 0.788500 s : 0.788500 + pz : 0.118942 p : 0.242111 + px : 0.064997 + py : 0.058172 + dz2 : 0.021133 d : 0.061962 + dxz : 0.019108 + dyz : 0.020078 + dx2y2 : 0.000635 + dxy : 0.001008 + f0 : 0.000526 f : 0.001622 + f+1 : 0.000497 + f-1 : 0.000498 + f+2 : 0.000037 + f-2 : 0.000062 + f+3 : 0.000001 + f-3 : 0.000001 + + 18 H s : 0.793307 s : 0.793307 + pz : 0.068370 p : 0.241649 + px : 0.084422 + py : 0.088857 + dz2 : 0.010346 d : 0.061585 + dxz : 0.008798 + dyz : 0.011582 + dx2y2 : 0.016469 + dxy : 0.014390 + f0 : 0.000117 f : 0.001629 + f+1 : 0.000179 + f-1 : 0.000255 + f+2 : 0.000152 + f-2 : 0.000288 + f+3 : 0.000275 + f-3 : 0.000363 + + 19 H s : 0.732080 s : 0.732080 + pz : 0.120288 p : 0.233370 + px : 0.054689 + py : 0.058394 + dz2 : 0.022477 d : 0.067733 + dxz : 0.021683 + dyz : 0.021388 + dx2y2 : 0.000630 + dxy : 0.001555 + f0 : 0.000556 f : 0.001733 + f+1 : 0.000558 + f-1 : 0.000522 + f+2 : 0.000026 + f-2 : 0.000068 + f+3 : 0.000003 + f-3 : 0.000001 + + 20 H s : 0.769087 s : 0.769087 + pz : 0.120935 p : 0.232534 + px : 0.059586 + py : 0.052012 + dz2 : 0.022120 d : 0.063405 + dxz : 0.019283 + dyz : 0.020224 + dx2y2 : 0.000657 + dxy : 0.001120 + f0 : 0.000536 f : 0.001670 + f+1 : 0.000510 + f-1 : 0.000519 + f+2 : 0.000039 + f-2 : 0.000065 + f+3 : 0.000001 + f-3 : 0.000002 + + 21 H s : 0.788605 s : 0.788605 + pz : 0.119113 p : 0.242348 + px : 0.065813 + py : 0.057422 + dz2 : 0.021161 d : 0.061960 + dxz : 0.018982 + dyz : 0.020306 + dx2y2 : 0.000551 + dxy : 0.000959 + f0 : 0.000526 f : 0.001621 + f+1 : 0.000498 + f-1 : 0.000505 + f+2 : 0.000032 + f-2 : 0.000059 + f+3 : 0.000001 + f-3 : 0.000001 + + 22 H s : 0.793034 s : 0.793034 + pz : 0.068263 p : 0.241583 + px : 0.080615 + py : 0.092706 + dz2 : 0.010326 d : 0.061578 + dxz : 0.007376 + dyz : 0.012996 + dx2y2 : 0.016247 + dxy : 0.014632 + f0 : 0.000118 f : 0.001629 + f+1 : 0.000141 + f-1 : 0.000293 + f+2 : 0.000166 + f-2 : 0.000272 + f+3 : 0.000256 + f-3 : 0.000384 + + 23 H s : 0.769549 s : 0.769549 + pz : 0.065549 p : 0.234887 + px : 0.117845 + py : 0.051493 + dz2 : 0.006855 d : 0.063707 + dxz : 0.018560 + dyz : 0.000945 + dx2y2 : 0.016744 + dxy : 0.020602 + f0 : 0.000156 f : 0.001698 + f+1 : 0.000287 + f-1 : 0.000024 + f+2 : 0.000320 + f-2 : 0.000062 + f+3 : 0.000336 + f-3 : 0.000512 + + + + ***************************** + * 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 6.1690 6.0000 -0.1690 3.8170 3.8170 -0.0000 + 1 C 6.1818 6.0000 -0.1818 3.7850 3.7850 -0.0000 + 2 C 6.2236 6.0000 -0.2236 3.6549 3.6549 0.0000 + 3 C 6.1444 6.0000 -0.1444 3.6649 3.6649 -0.0000 + 4 C 6.1414 6.0000 -0.1414 3.7757 3.7757 -0.0000 + 5 C 6.2422 6.0000 -0.2422 3.8606 3.8606 -0.0000 + 6 C 5.9288 6.0000 0.0712 3.6439 3.6439 0.0000 + 7 C 6.1296 6.0000 -0.1296 3.7957 3.7957 0.0000 + 8 C 6.2374 6.0000 -0.2374 3.8490 3.8490 -0.0000 + 9 C 6.1707 6.0000 -0.1707 3.7406 3.7406 -0.0000 + 10 H 0.8908 1.0000 0.1092 1.0190 1.0190 0.0000 + 11 H 0.8842 1.0000 0.1158 0.9973 0.9973 -0.0000 + 12 H 0.8778 1.0000 0.1222 0.9971 0.9971 0.0000 + 13 H 0.8696 1.0000 0.1304 1.0295 1.0295 -0.0000 + 14 H 0.8578 1.0000 0.1422 0.9906 0.9906 0.0000 + 15 H 0.9096 1.0000 0.0904 1.0593 1.0593 -0.0000 + 16 H 0.8942 1.0000 0.1058 1.0145 1.0145 -0.0000 + 17 H 0.9043 1.0000 0.0957 1.0425 1.0425 -0.0000 + 18 H 0.8863 1.0000 0.1137 1.0245 1.0245 -0.0000 + 19 H 0.9145 1.0000 0.0855 1.0271 1.0271 0.0000 + 20 H 0.8829 1.0000 0.1171 1.0063 1.0063 0.0000 + 21 H 0.9031 1.0000 0.0969 1.0421 1.0421 -0.0000 + 22 H 0.8867 1.0000 0.1133 1.0242 1.0242 -0.0000 + 23 H 0.8694 1.0000 0.1306 1.0116 1.0116 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9695 B( 0-C , 9-C ) : 1.7666 B( 0-C , 10-H ) : 1.0137 +B( 1-C , 2-C ) : 0.8790 B( 1-C , 11-H ) : 0.9771 B( 1-C , 12-H ) : 0.9655 +B( 2-C , 3-C ) : 0.7984 B( 2-C , 13-H ) : 0.9794 B( 2-C , 14-H ) : 0.9891 +B( 3-C , 4-C ) : 1.0156 B( 3-C , 6-C ) : 0.7463 B( 3-C , 15-H ) : 0.9776 +B( 4-C , 5-C ) : 1.7878 B( 4-C , 16-H ) : 0.9952 B( 5-C , 17-H ) : 1.0150 +B( 5-C , 18-H ) : 1.0031 B( 6-C , 7-C ) : 0.9971 B( 6-C , 9-C ) : 0.9350 +B( 6-C , 19-H ) : 0.9531 B( 7-C , 8-C ) : 1.7786 B( 7-C , 20-H ) : 0.9924 +B( 8-C , 21-H ) : 1.0115 B( 8-C , 22-H ) : 1.0040 B( 9-C , 23-H ) : 1.0118 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 56 sec + +Total time .... 56.178 sec +Sum of individual times .... 52.703 sec ( 93.8%) + +SCF preparation .... 0.623 sec ( 1.1%) +Fock matrix formation .... 47.393 sec ( 84.4%) + Startup .... 0.157 sec ( 0.3% of F) + Split-RI-J .... 31.308 sec ( 66.1% of F) + XC integration .... 18.718 sec ( 39.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.341 sec ( 7.2% of XC) + Density eval. .... 6.957 sec ( 37.2% of XC) + XC-Functional eval. .... 0.098 sec ( 0.5% of XC) + XC-Potential eval. .... 9.532 sec ( 50.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.494 sec ( 0.9%) +Total Energy calculation .... 0.193 sec ( 0.3%) +Population analysis .... 0.195 sec ( 0.3%) +Orbital Transformation .... 0.517 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.112 sec ( 3.8%) +SOSCF solution .... 1.176 sec ( 2.1%) +Finished LeanSCF after 56.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 151.4 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 ... ( 0.1381, 0.0428, -0.0202) +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 ( 19.8 sec) + DFT XC-terms ... done ( 28.5 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 ( 1.2 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 6.4 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 57.3 sec) + + +Property integrals calculated in 57.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 321.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.662150652424 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.138085 0.042849 -0.020160 +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 = 1.4602e-01 ( 1.8 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.5584e-03 ( 1.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.1210e-05 ( 1.7 sec 3/ 3 done) + +CP-SCF equations solved in 5.2 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 185.0 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 ... 0.138085 0.042849 -0.020160 + +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 : -389.6621506524243728 Eh +Basis : AO + X Y Z +Electronic contribution: 1.677060268 0.776609046 -0.232152703 +Nuclear contribution : -1.796021713 -0.557316396 0.262214014 + ----------------------------------------- +Total Dipole Moment : -0.118961445 0.219292650 0.030061311 + ----------------------------------------- +Magnitude (a.u.) : 0.251286239 +Magnitude (Debye) : 0.638718861 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.055175 0.039383 0.024755 +Rotational constants in MHz : 1654.102512 1180.685259 742.137443 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.217718 0.125019 -0.010680 +x,y,z [Debye]: 0.553394 0.317773 -0.027145 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.6 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) : + 265.540 2.043 -8.210 + -1.982 262.852 12.078 + -7.974 13.346 224.955 + +Paramagnetic contribution to the shielding tensor (ppm): + -291.114 -61.879 17.003 + -53.996 -241.969 -43.285 + 19.018 -46.467 -86.783 + +Total shielding tensor (ppm): + -25.574 -59.837 8.793 + -55.977 20.883 -31.207 + 11.044 -33.122 138.172 + + + Diagonalized sT*s matrix: + + sDSO 269.039 264.484 219.824 iso= 251.116 + sPSO -222.043 -328.121 -69.703 iso= -206.622 + --------------- --------------- --------------- + Total 46.996 -63.636 150.121 iso= 44.494 + + Orientation: + X -0.6436673 0.7497398 0.1535665 + Y 0.6891082 0.6550779 -0.3098432 + Z 0.3328998 0.0936120 0.9383041 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 245.470 1.860 -0.689 + -0.558 246.384 5.497 + -0.589 7.719 229.852 + +Paramagnetic contribution to the shielding tensor (ppm): + -91.514 5.119 5.076 + 4.602 -104.408 -12.089 + 2.809 -10.826 -80.042 + +Total shielding tensor (ppm): + 153.956 6.979 4.387 + 4.043 141.976 -6.592 + 2.220 -3.108 149.810 + + + Diagonalized sT*s matrix: + + sDSO 247.815 228.549 245.341 iso= 240.569 + sPSO -110.602 -76.493 -88.868 iso= -91.988 + --------------- --------------- --------------- + Total 137.213 152.056 156.473 iso= 148.581 + + Orientation: + X -0.3630839 -0.1183453 -0.9242102 + Y 0.8369970 -0.4772501 -0.2677094 + Z 0.4093973 0.8707621 -0.2723365 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.933 -4.903 4.338 + -3.793 256.891 1.564 + 1.831 2.229 235.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -111.879 0.179 -0.204 + 6.834 -99.297 -2.966 + -4.432 -2.921 -95.267 + +Total shielding tensor (ppm): + 139.054 -4.724 4.135 + 3.041 157.594 -1.402 + -2.601 -0.693 140.354 + + + Diagonalized sT*s matrix: + + sDSO 246.073 240.524 256.848 iso= 247.815 + sPSO -107.376 -99.914 -99.153 iso= -102.148 + --------------- --------------- --------------- + Total 138.697 140.609 157.695 iso= 145.667 + + Orientation: + X -0.9136595 0.4050435 0.0341469 + Y -0.0041748 0.0746512 -0.9972010 + Z 0.4064589 0.9112447 0.0665148 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.161 3.047 -2.370 + 2.529 259.890 1.950 + 2.469 6.382 226.647 + +Paramagnetic contribution to the shielding tensor (ppm): + -133.421 -3.491 6.299 + 3.099 -134.598 0.143 + 6.824 2.805 -94.477 + +Total shielding tensor (ppm): + 124.741 -0.444 3.929 + 5.628 125.292 2.093 + 9.293 9.187 132.170 + + + Diagonalized sT*s matrix: + + sDSO 247.132 254.462 243.103 iso= 248.233 + sPSO -126.431 -131.811 -104.253 iso= -120.832 + --------------- --------------- --------------- + Total 120.701 122.651 138.850 iso= 127.401 + + Orientation: + X 0.7660730 0.4501901 0.4587602 + Y 0.2571933 -0.8688132 0.4231019 + Z -0.5890533 0.2061369 0.7813602 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.723 18.635 1.206 + 16.230 264.844 -1.837 + 3.764 -8.053 260.088 + +Paramagnetic contribution to the shielding tensor (ppm): + -170.117 -74.232 -60.896 + -74.652 -204.559 -21.243 + -58.331 -6.110 -321.455 + +Total shielding tensor (ppm): + 86.606 -55.597 -59.690 + -58.422 60.285 -23.080 + -54.566 -14.163 -61.367 + + + Diagonalized sT*s matrix: + + sDSO 278.005 261.668 241.982 iso= 260.552 + sPSO -241.612 -350.587 -103.932 iso= -232.044 + --------------- --------------- --------------- + Total 36.393 -88.919 138.050 iso= 28.508 + + Orientation: + X 0.4818095 0.3142787 -0.8179783 + Y 0.8168458 0.1768327 0.5490839 + Z -0.3172107 0.9327160 0.1715175 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 246.888 20.540 -1.497 + 17.365 256.566 -8.756 + -0.925 -9.585 258.338 + +Paramagnetic contribution to the shielding tensor (ppm): + -146.098 -72.914 -53.202 + -70.504 -174.905 -22.010 + -55.526 -23.876 -257.599 + +Total shielding tensor (ppm): + 100.790 -52.374 -54.698 + -53.139 81.662 -30.766 + -56.451 -33.461 0.740 + + + Diagonalized sT*s matrix: + + sDSO 255.505 274.517 231.770 iso= 253.931 + sPSO -300.777 -195.104 -82.719 iso= -192.867 + --------------- --------------- --------------- + Total -45.273 79.413 149.051 iso= 61.064 + + Orientation: + X 0.4268328 -0.3871352 0.8172760 + Y 0.3575591 -0.7578493 -0.5457252 + Z 0.8306414 0.5251579 -0.1850513 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.344 0.735 -5.300 + 5.103 255.399 -0.267 + -0.547 -6.848 224.550 + +Paramagnetic contribution to the shielding tensor (ppm): + -127.826 -2.837 9.978 + -9.120 -135.721 -12.540 + 6.606 -2.449 -95.386 + +Total shielding tensor (ppm): + 125.518 -2.102 4.677 + -4.017 119.678 -12.807 + 6.059 -9.297 129.163 + + + Diagonalized sT*s matrix: + + sDSO 242.671 254.101 236.521 iso= 244.431 + sPSO -130.290 -131.344 -97.300 iso= -119.644 + --------------- --------------- --------------- + Total 112.381 122.757 139.221 iso= 124.787 + + Orientation: + X -0.0368296 0.9094788 0.4141159 + Y 0.8331520 0.2567712 -0.4898228 + Z 0.5518165 -0.3269815 0.7671908 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.778 -15.867 0.481 + -11.462 268.077 2.400 + 3.127 8.805 258.234 + +Paramagnetic contribution to the shielding tensor (ppm): + -153.890 68.521 -58.519 + 65.972 -218.735 29.786 + -56.044 14.365 -317.103 + +Total shielding tensor (ppm): + 97.888 52.654 -58.038 + 54.510 49.342 32.187 + -52.917 23.170 -58.868 + + + Diagonalized sT*s matrix: + + sDSO 276.385 258.717 242.986 iso= 259.363 + sPSO -237.234 -347.693 -104.801 iso= -229.909 + --------------- --------------- --------------- + Total 39.152 -88.976 138.185 iso= 29.454 + + Orientation: + X -0.3922266 0.3115319 -0.8655092 + Y 0.8562893 -0.2200771 -0.4672631 + Z 0.3360461 0.9243992 0.1804414 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 242.707 -18.733 -0.581 + -15.569 259.442 9.693 + -0.850 9.430 257.819 + +Paramagnetic contribution to the shielding tensor (ppm): + -132.281 69.270 -50.265 + 65.885 -188.381 27.164 + -51.623 29.790 -259.367 + +Total shielding tensor (ppm): + 110.426 50.538 -50.846 + 50.316 71.061 36.858 + -52.473 39.220 -1.548 + + + Diagonalized sT*s matrix: + + sDSO 254.294 274.135 231.539 iso= 253.323 + sPSO -301.515 -195.673 -82.842 iso= -193.343 + --------------- --------------- --------------- + Total -47.221 78.461 148.698 iso= 59.979 + + Orientation: + X 0.3857932 0.3246324 0.8635841 + Y -0.3958919 -0.7872349 0.4727905 + Z 0.8333266 -0.5242853 -0.1751905 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.069 4.876 -6.664 + 5.465 271.892 12.067 + -9.715 10.828 232.244 + +Paramagnetic contribution to the shielding tensor (ppm): + -313.913 -43.268 32.271 + -51.909 -220.158 -33.306 + 37.779 -33.377 -107.137 + +Total shielding tensor (ppm): + -51.845 -38.392 25.607 + -46.444 51.734 -21.239 + 28.064 -22.549 125.107 + + + Diagonalized sT*s matrix: + + sDSO 274.449 264.821 226.934 iso= 255.402 + sPSO -226.088 -326.808 -88.313 iso= -213.736 + --------------- --------------- --------------- + Total 48.360 -61.986 138.622 iso= 41.665 + + Orientation: + X -0.0367992 0.9708073 0.2370209 + Y 0.9392781 0.1145771 -0.3234635 + Z 0.3411779 -0.2107254 0.9160745 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.578 11.835 0.309 + 7.702 38.565 5.281 + -0.849 6.283 15.064 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.816 -12.536 -0.949 + -8.127 -12.235 -4.364 + 0.314 -5.478 8.596 + +Total shielding tensor (ppm): + 25.763 -0.701 -0.640 + -0.425 26.330 0.918 + -0.535 0.805 23.660 + + + Diagonalized sT*s matrix: + + sDSO 13.386 43.009 29.813 iso= 28.736 + sPSO 9.949 -17.592 -2.811 iso= -3.485 + --------------- --------------- --------------- + Total 23.335 25.417 27.002 iso= 25.251 + + Orientation: + X 0.1751614 -0.8445674 0.5059884 + Y -0.2430626 -0.5351216 -0.8090522 + Z 0.9540645 0.0187278 -0.2990154 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 23.321 -5.354 0.664 + -7.349 38.551 -3.863 + -2.571 -1.670 22.108 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.832 3.484 0.083 + 5.820 -3.857 3.193 + 3.752 0.125 3.017 + +Total shielding tensor (ppm): + 27.154 -1.869 0.747 + -1.529 34.694 -0.669 + 1.182 -1.545 25.125 + + + Diagonalized sT*s matrix: + + sDSO 22.840 20.281 40.860 iso= 27.994 + sPSO 1.882 6.747 -5.637 iso= 0.997 + --------------- --------------- --------------- + Total 24.722 27.028 35.223 iso= 28.991 + + Orientation: + X -0.3369513 -0.9162000 0.2168903 + Y 0.0402244 -0.2441593 -0.9689005 + Z 0.9406625 -0.3177480 0.1191234 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.154 0.167 -4.230 + -3.113 26.826 3.920 + -1.211 4.859 34.629 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.645 -0.556 2.698 + 3.244 0.339 -1.025 + -0.841 -1.642 -1.945 + +Total shielding tensor (ppm): + 26.798 -0.389 -1.532 + 0.131 27.165 2.895 + -2.052 3.216 32.684 + + + Diagonalized sT*s matrix: + + sDSO 24.936 24.308 37.366 iso= 28.870 + sPSO 0.508 2.478 -2.948 iso= 0.013 + --------------- --------------- --------------- + Total 25.444 26.785 34.419 iso= 28.883 + + Orientation: + X -0.5038779 0.8352779 -0.2200408 + Y 0.7416723 0.5489522 0.3854525 + Z -0.4427519 -0.0310228 0.8961073 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.029 -2.508 3.936 + -1.814 28.974 -3.506 + -1.077 -6.510 36.083 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.610 1.683 -0.658 + 0.685 0.248 1.800 + 4.144 5.343 -3.820 + +Total shielding tensor (ppm): + 27.419 -0.825 3.278 + -1.128 29.223 -1.706 + 3.067 -1.167 32.263 + + + Diagonalized sT*s matrix: + + sDSO 30.051 26.493 38.542 iso= 31.695 + sPSO -4.220 2.177 -4.139 iso= -2.061 + --------------- --------------- --------------- + Total 25.831 28.670 34.404 iso= 29.635 + + Orientation: + X -0.9014629 0.0650602 0.4279390 + Y -0.0791936 0.9471633 -0.3108216 + Z 0.4255502 0.3140842 0.8486803 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.962 -4.710 -5.441 + -4.775 25.216 0.348 + -3.987 -1.299 25.355 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.049 3.858 3.587 + 4.374 3.608 0.456 + 2.015 2.410 0.205 + +Total shielding tensor (ppm): + 33.912 -0.852 -1.853 + -0.401 28.824 0.804 + -1.973 1.111 25.560 + + + Diagonalized sT*s matrix: + + sDSO 24.823 23.662 45.049 iso= 31.178 + sPSO 0.150 5.213 -10.599 iso= -1.746 + --------------- --------------- --------------- + Total 24.973 28.874 34.450 iso= 29.432 + + Orientation: + X 0.1891246 0.1889894 -0.9635948 + Y -0.2053582 0.9672173 0.1493943 + Z 0.9602395 0.1696280 0.2217351 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.534 2.117 -0.222 + -0.806 34.558 -1.237 + 2.674 3.017 37.837 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.204 -2.473 0.125 + 1.193 -5.376 0.045 + -3.856 -4.999 -6.664 + +Total shielding tensor (ppm): + 27.330 -0.356 -0.097 + 0.387 29.182 -1.193 + -1.183 -1.982 31.172 + + + Diagonalized sT*s matrix: + + sDSO 37.359 35.436 36.133 iso= 36.309 + sPSO -10.173 -7.055 -4.015 iso= -7.081 + --------------- --------------- --------------- + Total 27.186 28.380 32.118 iso= 29.228 + + Orientation: + X 0.9601227 -0.2480469 -0.1289853 + Y 0.1589676 0.8638691 -0.4779744 + Z 0.2299865 0.4384096 0.8688517 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.850 3.758 4.589 + 5.190 30.060 0.748 + 4.936 -3.912 41.885 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.342 -2.326 -5.040 + -3.589 -2.808 -1.006 + -4.706 4.539 -18.974 + +Total shielding tensor (ppm): + 26.509 1.433 -0.451 + 1.601 27.252 -0.258 + 0.230 0.627 22.911 + + + Diagonalized sT*s matrix: + + sDSO 42.546 25.531 34.719 iso= 34.265 + sPSO -19.652 -0.195 -6.276 iso= -8.708 + --------------- --------------- --------------- + Total 22.894 25.335 28.443 iso= 25.557 + + Orientation: + X 0.0632596 -0.7838559 -0.6177120 + Y -0.0536025 0.6153896 -0.7863984 + Z 0.9965566 0.0828582 -0.0030873 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.193 5.546 0.770 + 4.082 28.332 -3.966 + 1.234 -2.722 41.386 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.011 -4.226 -3.606 + -2.943 -0.841 0.386 + -2.891 0.959 -16.544 + +Total shielding tensor (ppm): + 26.205 1.320 -2.836 + 1.139 27.492 -3.580 + -1.658 -1.764 24.841 + + + Diagonalized sT*s matrix: + + sDSO 37.064 21.943 36.905 iso= 31.970 + sPSO -14.440 3.575 -6.509 iso= -5.791 + --------------- --------------- --------------- + Total 22.624 25.518 30.396 iso= 26.179 + + Orientation: + X 0.4130114 0.7740071 0.4799319 + Y 0.3741656 -0.6246584 0.6854210 + Z 0.8303142 -0.1035127 -0.5475979 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.081 14.498 4.415 + 15.010 31.701 1.582 + 5.276 0.719 27.437 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.348 -12.649 -5.203 + -12.913 -3.813 -2.525 + -7.087 -3.053 -3.391 + +Total shielding tensor (ppm): + 26.429 1.849 -0.788 + 2.097 27.888 -0.943 + -1.811 -2.334 24.046 + + + Diagonalized sT*s matrix: + + sDSO 31.738 13.602 39.879 iso= 28.406 + sPSO -8.431 11.461 -9.886 iso= -2.285 + --------------- --------------- --------------- + Total 23.307 25.063 29.993 iso= 26.121 + + Orientation: + X 0.2368567 0.8000730 0.5511643 + Y 0.2182634 -0.5966257 0.7722686 + Z 0.9467101 -0.0626180 -0.3159415 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.601 0.618 -0.676 + 4.536 33.867 1.779 + -0.413 -2.545 36.797 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.648 -0.620 -0.003 + -5.508 -5.901 -1.056 + -0.484 4.727 -6.057 + +Total shielding tensor (ppm): + 26.953 -0.002 -0.679 + -0.972 27.966 0.723 + -0.897 2.182 30.741 + + + Diagonalized sT*s matrix: + + sDSO 34.950 33.612 35.703 iso= 34.755 + sPSO -8.210 -6.237 -4.159 iso= -6.202 + --------------- --------------- --------------- + Total 26.740 27.375 31.544 iso= 28.553 + + Orientation: + X 0.9543299 -0.2223500 -0.1995367 + Y 0.2866291 0.8697882 0.4016369 + Z 0.0842507 -0.4404871 0.8937969 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.249 -3.166 4.081 + -2.584 30.945 -0.922 + 6.579 3.470 41.077 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.398 1.386 -4.575 + 0.794 -3.674 1.832 + -6.449 -4.117 -18.079 + +Total shielding tensor (ppm): + 26.852 -1.780 -0.494 + -1.790 27.271 0.911 + 0.130 -0.647 22.999 + + + Diagonalized sT*s matrix: + + sDSO 41.474 26.996 32.802 iso= 33.757 + sPSO -18.483 -1.730 -3.937 iso= -8.050 + --------------- --------------- --------------- + Total 22.991 25.266 28.865 iso= 25.707 + + Orientation: + X 0.0466282 -0.7468566 0.6633484 + Y -0.0288554 -0.6648006 -0.7464633 + Z 0.9984955 0.0156650 -0.0525493 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.097 -5.115 1.003 + -3.252 28.821 4.130 + 0.073 2.378 40.961 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.174 3.890 -3.643 + 2.243 -1.460 -0.348 + -1.663 -0.440 -16.059 + +Total shielding tensor (ppm): + 26.270 -1.225 -2.639 + -1.009 27.362 3.782 + -1.590 1.938 24.901 + + + Diagonalized sT*s matrix: + + sDSO 35.788 21.570 36.521 iso= 31.293 + sPSO -13.204 4.016 -6.157 iso= -5.115 + --------------- --------------- --------------- + Total 22.584 25.586 30.363 iso= 26.178 + + Orientation: + X 0.3603688 -0.8096305 0.4632848 + Y -0.4334086 -0.5851180 -0.6854151 + Z 0.8260092 0.0462106 -0.5617591 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 23.253 -13.438 3.827 + -13.824 34.179 -1.777 + 5.197 -0.986 26.844 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.930 11.809 -4.614 + 11.908 -6.128 2.890 + -6.854 3.538 -2.823 + +Total shielding tensor (ppm): + 26.184 -1.629 -0.786 + -1.915 28.051 1.113 + -1.657 2.552 24.021 + + + Diagonalized sT*s matrix: + + sDSO 31.181 13.814 39.281 iso= 28.092 + sPSO -7.981 11.304 -9.344 iso= -2.007 + --------------- --------------- --------------- + Total 23.200 25.118 29.937 iso= 26.085 + + Orientation: + X 0.2137335 -0.8420994 0.4951632 + Y -0.2598395 -0.5376227 -0.8021504 + Z 0.9417013 0.0427835 -0.3337187 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 44.899 -0.019 -5.994 + 5.204 28.888 1.931 + -6.521 2.798 19.405 + +Paramagnetic contribution to the shielding tensor (ppm): + -20.043 0.910 5.477 + -5.661 -1.077 -0.860 + 6.033 -2.404 4.447 + +Total shielding tensor (ppm): + 24.856 0.890 -0.517 + -0.457 27.811 1.071 + -0.487 0.395 23.853 + + + Diagonalized sT*s matrix: + + sDSO 17.887 45.796 29.509 iso= 31.064 + sPSO 5.623 -20.733 -1.563 iso= -5.557 + --------------- --------------- --------------- + Total 23.510 25.063 27.947 iso= 25.507 + + Orientation: + X 0.3718377 -0.9278607 -0.0284836 + Y -0.1748545 -0.0398721 -0.9837866 + Z 0.9116812 0.3707894 -0.1770666 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 44.494 158.441 + 1 C 148.581 11.838 + 2 C 145.667 18.042 + 3 C 127.401 17.174 + 4 C 28.508 164.313 + 5 C 61.064 131.981 + 6 C 124.787 21.652 + 7 C 29.454 163.097 + 8 C 59.979 133.077 + 9 C 41.665 145.435 + 10 H 25.251 2.626 + 11 H 28.991 9.348 + 12 H 28.883 8.304 + 13 H 29.635 7.153 + 14 H 29.432 7.526 + 15 H 29.228 4.334 + 16 H 25.557 4.328 + 17 H 26.179 6.325 + 18 H 26.121 5.808 + 19 H 28.553 4.486 + 20 H 25.707 4.737 + 21 H 26.178 6.278 + 22 H 26.085 5.778 + 23 H 25.507 3.660 + + +NMR shielding tensor and spin rotation calculation done in 2.7 sec + +Maximum memory used throughout the entire PROP-calculation: 143.2 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 ... 131.241 sec (= 2.187 min) +Startup calculation ... 4.331 sec (= 0.072 min) 3.3 % +SCF iterations ... 58.374 sec (= 0.973 min) 44.5 % +Property integrals ... 58.357 sec (= 0.973 min) 44.5 % +SCF Response ... 6.513 sec (= 0.109 min) 5.0 % +Property calculations ... 3.667 sec (= 0.061 min) 2.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 11 seconds 913 msec diff --git a/Butadien/p_{0,9}/orca_opt.out b/Butadien/p_{0,9}/orca_opt.out new file mode 100644 index 0000000..b338e85 --- /dev/null +++ b/Butadien/p_{0,9}/orca_opt.out @@ -0,0 +1,11862 @@ + + ***************** + * 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 13:10:10 2026 + * Host name: algochem-pc1 + * Process ID: 42919 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} + *********************************** + + + +*************************************** +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 .... 116 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4887 0.434826 + 2. B(C 2,C 1) 1.4952 0.424551 + 3. B(C 3,C 2) 1.5140 0.396172 + 4. B(C 4,C 3) 1.4824 0.445022 + 5. B(C 5,C 4) 1.3314 0.774844 + 6. B(C 6,C 3) 1.5359 0.365587 + 7. B(C 7,C 6) 1.4625 0.478657 + 8. B(C 8,C 7) 1.3300 0.778800 + 9. B(C 9,C 6) 1.4972 0.421455 + 10. B(C 9,C 0) 1.3314 0.774790 + 11. B(H 10,C 0) 1.0785 0.375597 + 12. B(H 11,C 1) 1.1279 0.313261 + 13. B(H 12,C 1) 1.1098 0.334814 + 14. B(H 13,C 2) 1.1151 0.328361 + 15. B(H 14,C 2) 1.1075 0.337690 + 16. B(H 15,C 3) 1.0954 0.352976 + 17. B(H 16,C 4) 1.0880 0.362813 + 18. B(H 17,C 5) 1.0857 0.365891 + 19. B(H 18,C 5) 1.0859 0.365607 + 20. B(H 19,C 6) 1.1102 0.334359 + 21. B(H 20,C 7) 1.1022 0.344352 + 22. B(H 21,C 8) 1.0952 0.353279 + 23. B(H 22,C 8) 1.0835 0.368741 + 24. B(H 23,C 9) 1.1017 0.344996 + 25. A(C 1,C 0,H 10) 116.8629 0.334880 + 26. A(C 9,C 0,H 10) 119.9485 0.369223 + 27. A(C 1,C 0,C 9) 123.1886 0.423917 + 28. A(C 2,C 1,H 12) 107.0111 0.327272 + 29. A(C 0,C 1,H 12) 111.6579 0.328565 + 30. A(H 11,C 1,H 12) 109.6489 0.281377 + 31. A(C 2,C 1,H 11) 109.9338 0.323711 + 32. A(C 0,C 1,H 11) 104.3240 0.324985 + 33. A(C 0,C 1,C 2) 114.2358 0.381284 + 34. A(H 13,C 2,H 14) 107.4773 0.283814 + 35. A(C 3,C 2,H 14) 107.6057 0.324025 + 36. A(C 1,C 2,H 14) 113.4686 0.327734 + 37. A(C 1,C 2,C 3) 110.1835 0.375190 + 38. A(C 1,C 2,H 13) 111.7081 0.326225 + 39. A(C 3,C 2,H 13) 106.0369 0.322539 + 40. A(C 6,C 3,H 15) 108.4857 0.322114 + 41. A(C 4,C 3,H 15) 113.0399 0.332722 + 42. A(C 4,C 3,C 6) 111.0339 0.373044 + 43. A(C 2,C 3,C 4) 109.6752 0.378256 + 44. A(C 2,C 3,C 6) 104.0417 0.365666 + 45. A(C 2,C 3,H 15) 110.1825 0.326392 + 46. A(C 5,C 4,H 16) 121.3046 0.367040 + 47. A(C 3,C 4,H 16) 117.1563 0.334243 + 48. A(C 3,C 4,C 5) 121.5391 0.425683 + 49. A(C 4,C 5,H 18) 118.5040 0.367523 + 50. A(C 4,C 5,H 17) 117.6644 0.367572 + 51. A(H 17,C 5,H 18) 123.8316 0.292267 + 52. A(C 3,C 6,C 7) 112.8549 0.377767 + 53. A(C 7,C 6,C 9) 113.3491 0.387213 + 54. A(C 3,C 6,C 9) 102.5949 0.369567 + 55. A(C 9,C 6,H 19) 108.8079 0.326805 + 56. A(C 7,C 6,H 19) 108.8383 0.333755 + 57. A(C 3,C 6,H 19) 110.2250 0.319272 + 58. A(C 8,C 7,H 20) 119.4960 0.364089 + 59. A(C 6,C 7,H 20) 118.3702 0.335391 + 60. A(C 6,C 7,C 8) 122.1338 0.431677 + 61. A(H 21,C 8,H 22) 123.3635 0.291049 + 62. A(C 7,C 8,H 22) 120.5062 0.368383 + 63. A(C 7,C 8,H 21) 116.1303 0.365688 + 64. A(C 0,C 9,C 6) 118.0075 0.421557 + 65. A(C 6,C 9,H 23) 121.1523 0.328496 + 66. A(C 0,C 9,H 23) 120.8402 0.363884 + 67. D(H 11,C 1,C 0,C 9) -105.9865 0.013957 + 68. D(H 12,C 1,C 0,C 9) 135.6671 0.013957 + 69. D(H 11,C 1,C 0,H 10) 74.0123 0.013957 + 70. D(C 2,C 1,C 0,H 10) -165.9328 0.013957 + 71. D(C 2,C 1,C 0,C 9) 14.0685 0.013957 + 72. D(C 3,C 2,C 1,H 11) 136.4995 0.014255 + 73. D(H 13,C 2,C 1,H 12) 137.9219 0.014255 + 74. D(H 13,C 2,C 1,H 11) 18.9092 0.014255 + 75. D(H 13,C 2,C 1,C 0) -97.9544 0.014255 + 76. D(C 3,C 2,C 1,C 0) 19.6359 0.014255 + 77. D(C 3,C 2,C 1,H 12) -104.4878 0.014255 + 78. D(C 6,C 3,C 2,C 1) -63.9432 0.012462 + 79. D(C 4,C 3,C 2,H 14) 53.0376 0.012462 + 80. D(C 4,C 3,C 2,H 13) -61.7375 0.012462 + 81. D(C 6,C 3,C 2,H 14) 171.8762 0.012462 + 82. D(C 6,C 3,C 2,H 13) 57.1010 0.012462 + 83. D(C 4,C 3,C 2,C 1) 177.2182 0.012462 + 84. D(H 16,C 4,C 3,C 6) -59.9990 0.014609 + 85. D(H 16,C 4,C 3,C 2) 54.4301 0.014609 + 86. D(C 5,C 4,C 3,H 15) -2.1874 0.014609 + 87. D(C 5,C 4,C 3,C 6) 120.0003 0.014609 + 88. D(C 5,C 4,C 3,C 2) -125.5706 0.014609 + 89. D(H 18,C 5,C 4,H 16) -0.0009 0.043095 + 90. D(H 18,C 5,C 4,C 3) 179.9998 0.043095 + 91. D(H 17,C 5,C 4,H 16) 179.9992 0.043095 + 92. D(H 17,C 5,C 4,C 3) -0.0001 0.043095 + 93. D(C 9,C 6,C 3,C 2) 75.2254 0.010700 + 94. D(C 7,C 6,C 3,H 15) 80.2643 0.010700 + 95. D(C 7,C 6,C 3,C 4) -44.5336 0.010700 + 96. D(C 9,C 6,C 3,C 4) -166.8694 0.010700 + 97. D(C 7,C 6,C 3,C 2) -162.4388 0.010700 + 98. D(C 9,C 6,C 3,H 15) -42.0714 0.010700 + 99. D(H 20,C 7,C 6,C 9) 59.9992 0.016894 + 100. D(H 20,C 7,C 6,C 3) -56.0851 0.016894 + 101. D(C 8,C 7,C 6,H 19) 1.2175 0.016894 + 102. D(C 8,C 7,C 6,C 9) -120.0013 0.016894 + 103. D(C 8,C 7,C 6,C 3) 123.9145 0.016894 + 104. D(H 22,C 8,C 7,H 20) -0.0012 0.043582 + 105. D(H 22,C 8,C 7,C 6) 179.9993 0.043582 + 106. D(H 21,C 8,C 7,H 20) 179.9996 0.043582 + 107. D(H 21,C 8,C 7,C 6) 0.0001 0.043582 + 108. D(H 23,C 9,C 6,C 7) 13.8550 0.013132 + 109. D(H 23,C 9,C 6,C 3) 135.8556 0.013132 + 110. D(C 0,C 9,C 6,H 19) 72.6187 0.013132 + 111. D(C 0,C 9,C 6,C 7) -166.1454 0.013132 + 112. D(C 0,C 9,C 6,C 3) -44.1448 0.013132 + 113. D(H 23,C 9,C 0,H 10) 0.0009 0.043088 + 114. D(H 23,C 9,C 0,C 1) 179.9996 0.043088 + 115. D(C 6,C 9,C 0,H 10) -179.9987 0.043088 + 116. D(C 6,C 9,C 0,C 1) 0.0000 0.043088 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 116 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.922975 2.160207 0.616854 + C -0.462402 2.443410 0.151378 + C -1.231160 1.229481 -0.262086 + C -0.604098 -0.013610 0.332685 + C -1.412779 -1.202267 -0.028599 + C -1.878543 -2.035901 0.899179 + C 0.787077 -0.075688 -0.315170 + C 1.407260 -1.395506 -0.203627 + C 1.823407 -2.073949 -1.269226 + C 1.535623 0.995357 0.415630 + H 1.433156 2.953629 1.139755 + H -0.324857 3.130891 -0.732183 + H -1.060524 2.955771 0.933320 + H -1.211512 1.085593 -1.367706 + H -2.293063 1.251883 0.051594 + H -0.478524 0.106894 1.414210 + H -1.610440 -1.365696 -1.085893 + H -1.645849 -1.816346 1.936628 + H -2.465746 -2.891457 0.579292 + H 0.723319 0.200884 -1.388465 + H 1.529313 -1.833649 0.800324 + H 1.675187 -1.587189 -2.239056 + H 2.279534 -3.050271 -1.156026 + H 2.562645 0.827530 0.777187 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.744170 4.082200 1.165685 + 1 C 6.0000 0 12.011 -0.873813 4.617376 0.286063 + 2 C 6.0000 0 12.011 -2.326555 2.323382 -0.495271 + 3 C 6.0000 0 12.011 -1.141580 -0.025719 0.628684 + 4 C 6.0000 0 12.011 -2.669765 -2.271955 -0.054044 + 5 C 6.0000 0 12.011 -3.549932 -3.847295 1.699202 + 6 C 6.0000 0 12.011 1.487360 -0.143030 -0.595585 + 7 C 6.0000 0 12.011 2.659336 -2.637124 -0.384799 + 8 C 6.0000 0 12.011 3.445740 -3.919196 -2.398490 + 9 C 6.0000 0 12.011 2.901907 1.880952 0.785427 + 10 H 1.0000 0 1.008 2.708272 5.581550 2.153825 + 11 H 1.0000 0 1.008 -0.613891 5.916527 -1.383625 + 12 H 1.0000 0 1.008 -2.004100 5.585598 1.763719 + 13 H 1.0000 0 1.008 -2.289426 2.051473 -2.584590 + 14 H 1.0000 0 1.008 -4.333261 2.365716 0.097499 + 15 H 1.0000 0 1.008 -0.904279 0.202000 2.672470 + 16 H 1.0000 0 1.008 -3.043291 -2.580791 -2.052040 + 17 H 1.0000 0 1.008 -3.110204 -3.432397 3.659697 + 18 H 1.0000 0 1.008 -4.659585 -5.464062 1.094703 + 19 H 1.0000 0 1.008 1.366875 0.379616 -2.623819 + 20 H 1.0000 0 1.008 2.889983 -3.465094 1.512393 + 21 H 1.0000 0 1.008 3.165645 -2.999353 -4.231203 + 22 H 1.0000 0 1.008 4.307695 -5.764177 -2.184573 + 23 H 1.0000 0 1.008 4.842697 1.563805 1.468671 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.488670977051 0.00000000 0.00000000 + C 2 1 0 1.495180577355 114.23582101 0.00000000 + C 3 2 1 1.514012724044 110.18353925 19.63586422 + C 4 3 2 1.482361815505 109.67523435 177.21821948 + C 5 4 3 1.331410442702 121.53910038 234.42942916 + C 4 3 2 1.535883348348 104.04174837 296.05679702 + C 7 4 3 1.462528067239 112.85494652 197.56116770 + C 8 7 4 1.330024232358 122.13384290 123.91445176 + C 1 2 3 1.331429379494 123.18857303 14.06847023 + H 1 2 3 1.078530749977 116.86288969 194.06721499 + H 2 1 3 1.127931200520 104.32397628 239.94505268 + H 2 1 3 1.109818459285 111.65792722 121.59867206 + H 3 2 1 1.115116758393 111.70814511 262.04560382 + H 3 2 1 1.107490394276 113.46864092 140.36057811 + H 4 3 2 1.095438893374 110.18251517 52.17014016 + H 5 4 3 1.087956576063 117.15633371 54.43008814 + H 6 5 4 1.085657092853 117.66441452 0.00000000 + H 6 5 4 1.085868834212 118.50398395 179.99978658 + H 7 4 3 1.110188862659 110.22495380 319.48021379 + H 8 7 4 1.102172324847 118.37017110 303.91493047 + H 9 8 7 1.095205320887 116.13033273 0.00000000 + H 9 8 7 1.083545443354 120.50619268 179.99927379 + H 10 1 2 1.101663993540 120.84021278 179.99963496 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.813180450143 0.00000000 0.00000000 + C 2 1 0 2.825481811960 114.23582101 0.00000000 + C 3 2 1 2.861069411715 110.18353925 19.63586422 + C 4 3 2 2.801257862686 109.67523435 177.21821948 + C 5 4 3 2.516001108550 121.53910038 234.42942916 + C 4 3 2 2.902398902029 104.04174837 296.05679702 + C 7 4 3 2.763777510255 112.85494652 197.56116770 + C 8 7 4 2.513381550635 122.13384290 123.91445176 + C 1 2 3 2.516036893901 123.18857303 14.06847023 + H 1 2 3 2.038127744469 116.86288969 194.06721499 + H 2 1 3 2.131481066888 104.32397628 239.94505268 + H 2 1 3 2.097252946418 111.65792722 121.59867206 + H 3 2 1 2.107265280708 111.70814511 262.04560382 + H 3 2 1 2.092853541130 113.46864092 140.36057811 + H 4 3 2 2.070079504923 110.18251517 52.17014016 + H 5 4 3 2.055939974357 117.15633371 54.43008814 + H 6 5 4 2.051594580841 117.66441452 0.00000000 + H 6 5 4 2.051994714022 118.50398395 179.99978658 + H 7 4 3 2.097952907356 110.22495380 319.48021379 + H 8 7 4 2.082803846348 118.37017110 303.91493047 + H 9 8 7 2.069638116890 116.13033273 0.00000000 + H 9 8 7 2.047604141597 120.50619268 179.99927379 + H 10 1 2 2.081843239392 120.84021278 179.99963496 + +--------------------- +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 ... 4893 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12328 + la=0 lb=0: 1609 shell pairs + la=1 lb=0: 1834 shell pairs + la=1 lb=1: 547 shell pairs + la=2 lb=0: 538 shell pairs + la=2 lb=1: 312 shell pairs + la=2 lb=2: 53 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= 519.423440964205 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.382e-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 ... 104364 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4348 +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 .... 519.4234409642 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 = 73.992072006 + EX = -55.277158564 + EC = -2.431798660 + EX+EC = -57.708957224 +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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.3525607663455048 0.00e+00 9.50e-03 6.18e-02 1.31e-01 0.700 0.1 + 2 -388.4670909409087471 -1.15e-01 7.13e-03 3.89e-02 6.58e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.5097193753566671 -4.26e-02 2.94e-03 1.73e-02 2.35e-02 0.700 0.1 + 4 -388.5342833678955685 -2.46e-02 4.73e-03 3.19e-02 8.69e-03 0.000 0.1 + 5 -388.5886482078479958 -5.44e-02 1.15e-03 9.65e-03 5.71e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5890964279310538 -4.48e-04 4.30e-04 3.65e-03 1.25e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -388.5891255443046930 -2.91e-05 3.06e-04 3.38e-03 2.75e-04 0.1 + 8 -388.5891205155623993 5.03e-06 1.16e-04 1.26e-03 8.92e-04 0.1 + 9 -388.5891284897996911 -7.97e-06 1.26e-04 8.36e-04 1.88e-04 0.1 + 10 -388.5891278026759892 6.87e-07 6.06e-05 3.59e-04 1.25e-04 0.1 + 11 -388.5891292361307023 -1.43e-06 3.30e-05 3.13e-04 5.78e-05 0.1 + 12 -388.5891290552259534 1.81e-07 2.01e-05 2.17e-04 1.13e-04 0.1 + 13 -388.5891292872249778 -2.32e-07 6.19e-06 3.49e-05 3.96e-06 0.1 + 14 -388.5891292875920726 -3.67e-10 3.25e-06 2.52e-05 9.26e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.58912929091616 Eh -10574.04778 eV + +Components: +Nuclear Repulsion : 519.42344096420481 Eh 14134.23040 eV +Electronic Energy : -908.01257025512098 Eh -24708.27818 eV +One Electron Energy: -1552.90042642587673 Eh -42256.56889 eV +Two Electron Energy: 644.88785617075575 Eh 17548.29070 eV + +Virial components: +Potential Energy : -773.14646672941308 Eh -21038.38493 eV +Kinetic Energy : 384.55733743849697 Eh 10464.33715 eV +Virial Ratio : 2.01048424112585 + +DFT components: +N(Alpha) : 36.999978289699 electrons +N(Beta) : 36.999978289699 electrons +N(Total) : 73.999956579397 electrons +E(X) : -56.466887951120 Eh +E(C) : -2.442647905247 Eh +E(XC) : -58.909535856367 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.6709e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5235e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2480e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2530e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.2561e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6654e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899291 -269.3734 + 1 2.0000 -9.898975 -269.3648 + 2 2.0000 -9.896352 -269.2934 + 3 2.0000 -9.892878 -269.1989 + 4 2.0000 -9.890534 -269.1351 + 5 2.0000 -9.889745 -269.1136 + 6 2.0000 -9.888387 -269.0767 + 7 2.0000 -9.887360 -269.0488 + 8 2.0000 -9.882799 -268.9246 + 9 2.0000 -9.881804 -268.8976 + 10 2.0000 -0.784012 -21.3340 + 11 2.0000 -0.710130 -19.3236 + 12 2.0000 -0.701685 -19.0938 + 13 2.0000 -0.654905 -17.8209 + 14 2.0000 -0.638812 -17.3830 + 15 2.0000 -0.559139 -15.2149 + 16 2.0000 -0.537451 -14.6248 + 17 2.0000 -0.499762 -13.5992 + 18 2.0000 -0.494905 -13.4671 + 19 2.0000 -0.462947 -12.5974 + 20 2.0000 -0.443082 -12.0569 + 21 2.0000 -0.415396 -11.3035 + 22 2.0000 -0.401749 -10.9321 + 23 2.0000 -0.383986 -10.4488 + 24 2.0000 -0.377174 -10.2634 + 25 2.0000 -0.372066 -10.1244 + 26 2.0000 -0.355336 -9.6692 + 27 2.0000 -0.347321 -9.4511 + 28 2.0000 -0.324725 -8.8362 + 29 2.0000 -0.316114 -8.6019 + 30 2.0000 -0.310117 -8.4387 + 31 2.0000 -0.289256 -7.8711 + 32 2.0000 -0.280712 -7.6386 + 33 2.0000 -0.277075 -7.5396 + 34 2.0000 -0.226659 -6.1677 + 35 2.0000 -0.221467 -6.0264 + 36 2.0000 -0.206011 -5.6059 + 37 0.0000 -0.024138 -0.6568 + 38 0.0000 -0.012285 -0.3343 + 39 0.0000 -0.008546 -0.2325 + 40 0.0000 0.032626 0.8878 + 41 0.0000 0.040784 1.1098 + 42 0.0000 0.068498 1.8639 + 43 0.0000 0.072698 1.9782 + 44 0.0000 0.073952 2.0123 + 45 0.0000 0.082241 2.2379 + 46 0.0000 0.092407 2.5145 + 47 0.0000 0.108490 2.9522 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.091767 + 1 C : 0.095994 + 2 C : 0.031001 + 3 C : -0.108591 + 4 C : 0.011628 + 5 C : -0.020610 + 6 C : 0.006046 + 7 C : -0.007714 + 8 C : -0.029155 + 9 C : -0.018391 + 10 H : -0.011806 + 11 H : 0.031109 + 12 H : 0.026531 + 13 H : 0.003537 + 14 H : 0.015893 + 15 H : 0.005350 + 16 H : -0.007696 + 17 H : 0.013789 + 18 H : 0.019727 + 19 H : 0.008668 + 20 H : -0.000789 + 21 H : 0.013893 + 22 H : 0.020857 + 23 H : -0.007505 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.185382 s : 3.185382 + pz : 0.991528 p : 2.872726 + px : 0.967900 + py : 0.913297 + dz2 : 0.002450 d : 0.033659 + dxz : 0.005489 + dyz : 0.006628 + dx2y2 : 0.009182 + dxy : 0.009909 + + 1 C s : 2.881385 s : 2.881385 + pz : 0.989751 p : 2.988288 + px : 0.955430 + py : 1.043107 + dz2 : 0.004356 d : 0.034333 + dxz : 0.006817 + dyz : 0.008087 + dx2y2 : 0.007692 + dxy : 0.007381 + + 2 C s : 2.983665 s : 2.983665 + pz : 1.007510 p : 2.950274 + px : 1.002051 + py : 0.940713 + dz2 : 0.009164 d : 0.035061 + dxz : 0.003096 + dyz : 0.006332 + dx2y2 : 0.009283 + dxy : 0.007185 + + 3 C s : 3.110968 s : 3.110968 + pz : 1.005599 p : 2.953804 + px : 0.944677 + py : 1.003528 + dz2 : 0.010173 d : 0.043819 + dxz : 0.006673 + dyz : 0.006439 + dx2y2 : 0.010128 + dxy : 0.010406 + + 4 C s : 3.135570 s : 3.135570 + pz : 0.915184 p : 2.819092 + px : 0.946371 + py : 0.957537 + dz2 : 0.010087 d : 0.033709 + dxz : 0.004749 + dyz : 0.006966 + dx2y2 : 0.006362 + dxy : 0.005547 + + 5 C s : 3.105027 s : 3.105027 + pz : 0.927349 p : 2.891481 + px : 0.997533 + py : 0.966599 + dz2 : 0.008069 d : 0.024102 + dxz : 0.003900 + dyz : 0.005848 + dx2y2 : 0.002656 + dxy : 0.003629 + + 6 C s : 3.024909 s : 3.024909 + pz : 0.995102 p : 2.925594 + px : 0.948925 + py : 0.981566 + dz2 : 0.009765 d : 0.043451 + dxz : 0.006335 + dyz : 0.007427 + dx2y2 : 0.009430 + dxy : 0.010494 + + 7 C s : 3.141609 s : 3.141609 + pz : 0.927469 p : 2.831716 + px : 0.947546 + py : 0.956701 + dz2 : 0.009278 d : 0.034388 + dxz : 0.004738 + dyz : 0.009621 + dx2y2 : 0.005533 + dxy : 0.005218 + + 8 C s : 3.109895 s : 3.109895 + pz : 0.955607 p : 2.895149 + px : 1.009574 + py : 0.929968 + dz2 : 0.007929 d : 0.024111 + dxz : 0.003853 + dyz : 0.007076 + dx2y2 : 0.002539 + dxy : 0.002714 + + 9 C s : 3.187674 s : 3.187674 + pz : 0.974053 p : 2.797800 + px : 0.857261 + py : 0.966485 + dz2 : 0.003904 d : 0.032917 + dxz : 0.003689 + dyz : 0.006753 + dx2y2 : 0.010041 + dxy : 0.008530 + + 10 H s : 0.988387 s : 0.988387 + pz : 0.007381 p : 0.023418 + px : 0.006248 + py : 0.009789 + + 11 H s : 0.946638 s : 0.946638 + pz : 0.009559 p : 0.022253 + px : 0.005104 + py : 0.007590 + + 12 H s : 0.951188 s : 0.951188 + pz : 0.008766 p : 0.022281 + px : 0.006861 + py : 0.006654 + + 13 H s : 0.974495 s : 0.974495 + pz : 0.012896 p : 0.021969 + px : 0.004791 + py : 0.004282 + + 14 H s : 0.962210 s : 0.962210 + pz : 0.005362 p : 0.021897 + px : 0.012455 + py : 0.004081 + + 15 H s : 0.973478 s : 0.973478 + pz : 0.013470 p : 0.021173 + px : 0.003996 + py : 0.003706 + + 16 H s : 0.984552 s : 0.984552 + pz : 0.013591 p : 0.023143 + px : 0.004983 + py : 0.004569 + + 17 H s : 0.961947 s : 0.961947 + pz : 0.013454 p : 0.024264 + px : 0.005645 + py : 0.005165 + + 18 H s : 0.956237 s : 0.956237 + pz : 0.005214 p : 0.024036 + px : 0.007989 + py : 0.010834 + + 19 H s : 0.969806 s : 0.969806 + pz : 0.012754 p : 0.021526 + px : 0.004099 + py : 0.004672 + + 20 H s : 0.978206 s : 0.978206 + pz : 0.012163 p : 0.022583 + px : 0.004685 + py : 0.005735 + + 21 H s : 0.962159 s : 0.962159 + pz : 0.012130 p : 0.023948 + px : 0.005395 + py : 0.006423 + + 22 H s : 0.955160 s : 0.955160 + pz : 0.004470 p : 0.023983 + px : 0.006969 + py : 0.012544 + + 23 H s : 0.984887 s : 0.984887 + pz : 0.005790 p : 0.022618 + px : 0.012812 + py : 0.004016 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.040817 + 1 C : -0.049468 + 2 C : -0.033935 + 3 C : -0.029873 + 4 C : -0.013272 + 5 C : -0.070371 + 6 C : -0.041863 + 7 C : -0.016121 + 8 C : -0.070567 + 9 C : -0.036591 + 10 H : 0.022498 + 11 H : 0.047467 + 12 H : 0.038602 + 13 H : 0.024526 + 14 H : 0.027942 + 15 H : 0.030675 + 16 H : 0.025040 + 17 H : 0.022101 + 18 H : 0.024603 + 19 H : 0.036611 + 20 H : 0.028287 + 21 H : 0.022408 + 22 H : 0.024486 + 23 H : 0.027633 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.866101 s : 2.866101 + pz : 0.992394 p : 3.084624 + px : 1.028343 + py : 1.063887 + dz2 : 0.006004 d : 0.090092 + dxz : 0.012486 + dyz : 0.016288 + dx2y2 : 0.027336 + dxy : 0.027978 + + 1 C s : 2.832009 s : 2.832009 + pz : 1.054549 p : 3.126928 + px : 1.033172 + py : 1.039206 + dz2 : 0.010585 d : 0.090531 + dxz : 0.017995 + dyz : 0.021897 + dx2y2 : 0.020326 + dxy : 0.019728 + + 2 C s : 2.838724 s : 2.838724 + pz : 1.049191 p : 3.103687 + px : 1.041013 + py : 1.013484 + dz2 : 0.024960 d : 0.091524 + dxz : 0.007432 + dyz : 0.014829 + dx2y2 : 0.024287 + dxy : 0.020016 + + 3 C s : 2.835057 s : 2.835057 + pz : 1.048713 p : 3.084764 + px : 1.006621 + py : 1.029430 + dz2 : 0.027561 d : 0.110053 + dxz : 0.016144 + dyz : 0.015018 + dx2y2 : 0.024930 + dxy : 0.026400 + + 4 C s : 2.875359 s : 2.875359 + pz : 1.065764 p : 3.047402 + px : 0.963568 + py : 1.018069 + dz2 : 0.027968 d : 0.090511 + dxz : 0.012234 + dyz : 0.020719 + dx2y2 : 0.014290 + dxy : 0.015301 + + 5 C s : 2.884996 s : 2.884996 + pz : 1.058010 p : 3.117670 + px : 1.019487 + py : 1.040172 + dz2 : 0.023268 d : 0.067706 + dxz : 0.010164 + dyz : 0.017592 + dx2y2 : 0.006057 + dxy : 0.010624 + + 6 C s : 2.830007 s : 2.830007 + pz : 1.040174 p : 3.100068 + px : 1.024370 + py : 1.035524 + dz2 : 0.026358 d : 0.111788 + dxz : 0.015906 + dyz : 0.017995 + dx2y2 : 0.024686 + dxy : 0.026843 + + 7 C s : 2.874769 s : 2.874769 + pz : 1.074074 p : 3.049206 + px : 0.952241 + py : 1.022890 + dz2 : 0.026728 d : 0.092147 + dxz : 0.011526 + dyz : 0.026698 + dx2y2 : 0.013364 + dxy : 0.013830 + + 8 C s : 2.887363 s : 2.887363 + pz : 1.064310 p : 3.115670 + px : 1.014637 + py : 1.036723 + dz2 : 0.023022 d : 0.067534 + dxz : 0.009473 + dyz : 0.021058 + dx2y2 : 0.006335 + dxy : 0.007646 + + 9 C s : 2.876249 s : 2.876249 + pz : 0.997974 p : 3.071400 + px : 1.024395 + py : 1.049031 + dz2 : 0.009145 d : 0.088941 + dxz : 0.009139 + dyz : 0.016786 + dx2y2 : 0.027983 + dxy : 0.025889 + + 10 H s : 0.906216 s : 0.906216 + pz : 0.022564 p : 0.071286 + px : 0.020494 + py : 0.028229 + + 11 H s : 0.889532 s : 0.889532 + pz : 0.027990 p : 0.063002 + px : 0.013226 + py : 0.021786 + + 12 H s : 0.896574 s : 0.896574 + pz : 0.026001 p : 0.064824 + px : 0.020110 + py : 0.018712 + + 13 H s : 0.911255 s : 0.911255 + pz : 0.039183 p : 0.064218 + px : 0.012080 + py : 0.012955 + + 14 H s : 0.906476 s : 0.906476 + pz : 0.014637 p : 0.065582 + px : 0.038062 + py : 0.012884 + + 15 H s : 0.900588 s : 0.900588 + pz : 0.041740 p : 0.068737 + px : 0.013302 + py : 0.013695 + + 16 H s : 0.906284 s : 0.906284 + pz : 0.040205 p : 0.068676 + px : 0.014677 + py : 0.013795 + + 17 H s : 0.907836 s : 0.907836 + pz : 0.039222 p : 0.070064 + px : 0.016370 + py : 0.014471 + + 18 H s : 0.905438 s : 0.905438 + pz : 0.014790 p : 0.069959 + px : 0.023612 + py : 0.031557 + + 19 H s : 0.897220 s : 0.897220 + pz : 0.039222 p : 0.066170 + px : 0.012592 + py : 0.014356 + + 20 H s : 0.905573 s : 0.905573 + pz : 0.035535 p : 0.066140 + px : 0.013408 + py : 0.017197 + + 21 H s : 0.908911 s : 0.908911 + pz : 0.034555 p : 0.068681 + px : 0.015429 + py : 0.018696 + + 22 H s : 0.905307 s : 0.905307 + pz : 0.012282 p : 0.070208 + px : 0.020623 + py : 0.037303 + + 23 H s : 0.904136 s : 0.904136 + pz : 0.017558 p : 0.068231 + px : 0.038622 + py : 0.012051 + + + + ***************************** + * 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 6.0918 6.0000 -0.0918 4.0262 4.0262 -0.0000 + 1 C 5.9040 6.0000 0.0960 3.9796 3.9796 -0.0000 + 2 C 5.9690 6.0000 0.0310 4.0547 4.0547 0.0000 + 3 C 6.1086 6.0000 -0.1086 4.0669 4.0669 0.0000 + 4 C 5.9884 6.0000 0.0116 4.0621 4.0621 -0.0000 + 5 C 6.0206 6.0000 -0.0206 3.9235 3.9235 -0.0000 + 6 C 5.9940 6.0000 0.0060 3.8656 3.8656 0.0000 + 7 C 6.0077 6.0000 -0.0077 4.0693 4.0693 0.0000 + 8 C 6.0292 6.0000 -0.0292 3.9348 3.9348 0.0000 + 9 C 6.0184 6.0000 -0.0184 3.9198 3.9198 0.0000 + 10 H 1.0118 1.0000 -0.0118 0.9827 0.9827 -0.0000 + 11 H 0.9689 1.0000 0.0311 0.9786 0.9786 0.0000 + 12 H 0.9735 1.0000 0.0265 0.9778 0.9778 -0.0000 + 13 H 0.9965 1.0000 0.0035 0.9883 0.9883 0.0000 + 14 H 0.9841 1.0000 0.0159 0.9820 0.9820 0.0000 + 15 H 0.9947 1.0000 0.0053 0.9926 0.9926 0.0000 + 16 H 1.0077 1.0000 -0.0077 0.9915 0.9915 -0.0000 + 17 H 0.9862 1.0000 0.0138 0.9849 0.9849 0.0000 + 18 H 0.9803 1.0000 0.0197 0.9746 0.9746 -0.0000 + 19 H 0.9913 1.0000 0.0087 0.9977 0.9977 0.0000 + 20 H 1.0008 1.0000 -0.0008 0.9896 0.9896 0.0000 + 21 H 0.9861 1.0000 0.0139 0.9867 0.9867 -0.0000 + 22 H 0.9791 1.0000 0.0209 0.9747 0.9747 -0.0000 + 23 H 1.0075 1.0000 -0.0075 0.9900 0.9900 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0678 B( 0-C , 9-C ) : 1.8745 B( 0-C , 10-H ) : 0.9651 +B( 1-C , 2-C ) : 1.0864 B( 1-C , 11-H ) : 0.8965 B( 1-C , 12-H ) : 0.9169 +B( 2-C , 3-C ) : 1.0570 B( 2-C , 13-H ) : 0.9085 B( 2-C , 14-H ) : 0.9292 +B( 3-C , 4-C ) : 1.0548 B( 3-C , 6-C ) : 0.9609 B( 3-C , 15-H ) : 0.9033 +B( 4-C , 5-C ) : 1.9851 B( 4-C , 16-H ) : 0.9481 B( 5-C , 17-H ) : 0.9440 +B( 5-C , 18-H ) : 0.9364 B( 6-C , 7-C ) : 1.0443 B( 6-C , 9-C ) : 0.9682 +B( 6-C , 19-H ) : 0.8788 B( 7-C , 8-C ) : 1.9949 B( 7-C , 20-H ) : 0.9518 +B( 8-C , 21-H ) : 0.9367 B( 8-C , 22-H ) : 0.9398 B( 9-C , 23-H ) : 0.9708 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.219 sec +Sum of individual times .... 2.112 sec ( 95.2%) + +SCF preparation .... 0.424 sec ( 19.1%) +Fock matrix formation .... 1.511 sec ( 68.1%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.552 sec ( 36.5% of F) + XC integration .... 0.987 sec ( 65.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.293 sec ( 29.7% of XC) + Density eval. .... 0.185 sec ( 18.7% of XC) + XC-Functional eval. .... 0.048 sec ( 4.9% of XC) + XC-Potential eval. .... 0.219 sec ( 22.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.019 sec ( 0.9%) +Total Energy calculation .... 0.010 sec ( 0.5%) +Population analysis .... 0.008 sec ( 0.4%) +Orbital Transformation .... 0.014 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.072 sec ( 3.2%) +SOSCF solution .... 0.054 sec ( 2.4%) +Finished LeanSCF after 2.2 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 -0.025769159 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.614898450361 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000224588 0.000479030 0.000164801 + 2 C : -0.000132401 0.000491639 0.000006110 + 3 C : -0.000356941 0.000316575 -0.000146598 + 4 C : -0.000204560 0.000011729 0.000090147 + 5 C : -0.000524964 -0.000333728 0.000009949 + 6 C : -0.000484446 -0.000440136 0.000265322 + 7 C : 0.000234872 -0.000013087 -0.000105806 + 8 C : 0.000480860 -0.000382234 -0.000083505 + 9 C : 0.000430290 -0.000423579 -0.000335665 + 10 C : 0.000446034 0.000276248 0.000170212 + 11 H : 0.000071534 0.000108480 0.000053540 + 12 H : -0.000030480 0.000133968 -0.000022931 + 13 H : -0.000048650 0.000125461 0.000027917 + 14 H : -0.000117056 0.000090258 -0.000084003 + 15 H : -0.000134633 0.000088508 -0.000014317 + 16 H : -0.000050027 -0.000001019 0.000061188 + 17 H : -0.000149729 -0.000095673 -0.000038887 + 18 H : -0.000099634 -0.000104344 0.000087386 + 19 H : -0.000072910 -0.000080213 0.000027331 + 20 H : 0.000082472 -0.000014993 -0.000068341 + 21 H : 0.000134736 -0.000118593 0.000019899 + 22 H : 0.000091271 -0.000096472 -0.000103365 + 23 H : 0.000061335 -0.000079224 -0.000040937 + 24 H : 0.000148438 0.000061399 0.000060552 + +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 ... 0.0018140966 +RMS gradient ... 0.0002137933 +MAX gradient ... 0.0005249639 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002073336 -0.006170709 -0.006674284 + 2 C : -0.002869224 -0.025621984 0.008065346 + 3 C : 0.015510738 0.014519788 0.007841450 + 4 C : 0.009911070 0.006962212 0.028944020 + 5 C : -0.002229003 -0.003406190 -0.012005691 + 6 C : 0.003232926 0.002606897 0.008880310 + 7 C : -0.008239475 -0.005538959 -0.014737943 + 8 C : -0.007710498 0.012046475 -0.007724914 + 9 C : 0.000348842 -0.001871596 0.002382663 + 10 C : -0.016301528 -0.002025733 0.005178895 + 11 H : -0.008250905 -0.012849058 -0.008393482 + 12 H : 0.008734615 -0.001522028 -0.009425837 + 13 H : -0.005804353 -0.008672012 0.000106270 + 14 H : 0.004216623 -0.002252547 -0.002635722 + 15 H : 0.001866303 -0.006280914 0.001675093 + 16 H : 0.001877904 0.004482992 -0.008990609 + 17 H : 0.001460079 0.001909300 0.010952104 + 18 H : 0.002037925 0.004990499 -0.012453951 + 19 H : 0.006477545 0.010388420 -0.005664316 + 20 H : 0.002402748 0.001947403 0.001909221 + 21 H : 0.000817246 -0.000950407 -0.003069704 + 22 H : -0.003351511 0.005788636 0.008901063 + 23 H : -0.005440988 0.010335172 0.005423858 + 24 H : -0.000770417 0.001184344 0.001516157 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0003780957 0.0001260786 -0.0000904305 + +Norm of the Cartesian gradient ... 0.0709012213 +RMS gradient ... 0.0083557891 +MAX gradient ... 0.0289440204 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.731 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.147 sec ( 20.1%) +XC gradient .... 0.524 sec ( 71.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.614898450 Eh +Current gradient norm .... 0.070901221 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 .... 0.931174597 +Lowest eigenvalues of augmented Hessian: + -0.026729034 0.014623106 0.015054562 0.016894086 0.023228887 +Length of the computed step .... 0.391520073 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013609 + iter: 5 x= -0.016230 g= 20.074119 f(x)= 0.272189 + iter: 10 x= -0.057096 g= 1.190608 f(x)= 0.000012 +The output lambda is .... -0.057096 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0278543007 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1001150988 RMS(Int)= 1.0092962822 + Iter 5: RMS(Cart)= 0.0000000203 RMS(Int)= 0.0000000156 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0088881385 0.0001000000 NO + MAX gradient 0.0371026358 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0905209856 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0395 Max(Angles) 2.18 + Max(Dihed) 5.19 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) 1.4887 -0.016982 0.0164 1.5051 + 2. B(C 2,C 1) 1.4952 -0.037103 0.0395 1.5346 + 3. B(C 3,C 2) 1.5140 -0.023670 0.0286 1.5426 + 4. B(C 4,C 3) 1.4824 -0.016707 0.0176 1.5000 + 5. B(C 5,C 4) 1.3314 -0.021806 0.0139 1.3453 + 6. B(C 6,C 3) 1.5359 -0.024402 0.0318 1.5677 + 7. B(C 7,C 6) 1.4625 -0.028919 0.0286 1.4911 + 8. B(C 8,C 7) 1.3300 -0.023306 0.0148 1.3448 + 9. B(C 9,C 6) 1.4972 -0.020212 0.0238 1.5210 + 10. B(C 9,C 0) 1.3314 -0.023909 0.0149 1.3464 + 11. B(H 10,C 0) 1.0785 -0.017426 0.0213 1.0998 + 12. B(H 11,C 1) 1.1279 0.007525 -0.0108 1.1172 + 13. B(H 12,C 1) 1.1098 -0.000803 0.0011 1.1109 + 14. B(H 13,C 2) 1.1151 0.002982 -0.0041 1.1110 + 15. B(H 14,C 2) 1.1075 -0.001443 0.0019 1.1094 + 16. B(H 15,C 3) 1.0954 -0.008168 0.0105 1.1060 + 17. B(H 16,C 4) 1.0880 -0.011197 0.0141 1.1021 + 18. B(H 17,C 5) 1.0857 -0.010452 0.0131 1.0987 + 19. B(H 18,C 5) 1.0859 -0.010021 0.0125 1.0984 + 20. B(H 19,C 6) 1.1102 -0.001499 0.0020 1.1122 + 21. B(H 20,C 7) 1.1022 -0.002325 0.0031 1.1052 + 22. B(H 21,C 8) 1.0952 -0.004861 0.0063 1.1015 + 23. B(H 22,C 8) 1.0835 -0.011033 0.0137 1.0973 + 24. B(H 23,C 9) 1.1017 -0.000402 0.0005 1.1022 + 25. A(C 1,C 0,H 10) 116.86 -0.000491 -0.11 116.75 + 26. A(C 9,C 0,H 10) 119.95 -0.000518 -0.10 119.85 + 27. A(C 1,C 0,C 9) 123.19 0.001009 0.21 123.40 + 28. A(C 2,C 1,H 12) 107.01 -0.010437 1.69 108.71 + 29. A(C 0,C 1,H 12) 111.66 0.005927 -1.14 110.52 + 30. A(H 11,C 1,H 12) 109.65 0.007324 -1.93 107.72 + 31. A(C 2,C 1,H 11) 109.93 0.001279 -0.11 109.82 + 32. A(C 0,C 1,H 11) 104.32 -0.005595 1.11 105.43 + 33. A(C 0,C 1,C 2) 114.24 0.002319 0.19 114.42 + 34. A(H 13,C 2,H 14) 107.48 0.004928 -1.06 106.41 + 35. A(C 3,C 2,H 14) 107.61 -0.008548 1.16 108.76 + 36. A(C 1,C 2,H 14) 113.47 0.005573 -0.91 112.56 + 37. A(C 1,C 2,C 3) 110.18 -0.005890 1.49 111.67 + 38. A(C 1,C 2,H 13) 111.71 0.004669 -0.82 110.88 + 39. A(C 3,C 2,H 13) 106.04 -0.001442 0.25 106.28 + 40. A(C 6,C 3,H 15) 108.49 0.000189 -0.60 107.88 + 41. A(C 4,C 3,H 15) 113.04 0.006164 -1.81 111.23 + 42. A(C 4,C 3,C 6) 111.03 -0.004261 1.36 112.39 + 43. A(C 2,C 3,C 4) 109.68 -0.006490 1.25 110.92 + 44. A(C 2,C 3,C 6) 104.04 -0.000665 1.23 105.27 + 45. A(C 2,C 3,H 15) 110.18 0.004596 -1.20 108.98 + 46. A(C 5,C 4,H 16) 121.30 0.006718 -0.80 120.50 + 47. A(C 3,C 4,H 16) 117.16 0.006983 -0.91 116.25 + 48. A(C 3,C 4,C 5) 121.54 -0.013701 1.72 123.26 + 49. A(C 4,C 5,H 18) 118.50 -0.006433 0.98 119.48 + 50. A(C 4,C 5,H 17) 117.66 -0.005659 0.87 118.54 + 51. A(H 17,C 5,H 18) 123.83 0.012092 -1.85 121.98 + 52. A(C 3,C 6,C 7) 112.85 -0.001399 0.50 113.35 + 53. A(C 7,C 6,C 9) 113.35 0.000225 -0.03 113.32 + 54. A(C 3,C 6,C 9) 102.59 -0.005388 2.18 104.77 + 55. A(C 9,C 6,H 19) 108.81 -0.001237 -0.16 108.65 + 56. A(C 7,C 6,H 19) 108.84 0.002767 -0.92 107.92 + 57. A(C 3,C 6,H 19) 110.22 0.004802 -1.50 108.73 + 58. A(C 8,C 7,H 20) 119.50 0.003472 -0.37 119.13 + 59. A(C 6,C 7,H 20) 118.37 0.008380 -1.11 117.26 + 60. A(C 6,C 7,C 8) 122.13 -0.011852 1.48 123.61 + 61. A(H 21,C 8,H 22) 123.36 0.011444 -1.76 121.61 + 62. A(C 7,C 8,H 22) 120.51 -0.002158 0.39 120.90 + 63. A(C 7,C 8,H 21) 116.13 -0.009286 1.36 117.49 + 64. A(C 0,C 9,C 6) 118.01 -0.006048 1.49 119.49 + 65. A(C 6,C 9,H 23) 121.15 0.004741 -1.02 120.13 + 66. A(C 0,C 9,H 23) 120.84 0.001307 -0.47 120.37 + 67. D(H 11,C 1,C 0,C 9) -105.99 0.003884 -2.19 -108.17 + 68. D(H 12,C 1,C 0,C 9) 135.67 -0.004513 0.03 135.69 + 69. D(H 11,C 1,C 0,H 10) 74.01 0.002237 -1.41 72.60 + 70. D(C 2,C 1,C 0,H 10) -165.93 0.001361 -0.70 -166.63 + 71. D(C 2,C 1,C 0,C 9) 14.07 0.003009 -1.48 12.59 + 72. D(C 3,C 2,C 1,H 11) 136.50 -0.004806 1.58 138.08 + 73. D(H 13,C 2,C 1,H 12) 137.92 0.001236 -0.55 137.37 + 74. D(H 13,C 2,C 1,H 11) 18.91 -0.002143 0.83 19.74 + 75. D(H 13,C 2,C 1,C 0) -97.95 0.002593 -0.61 -98.57 + 76. D(C 3,C 2,C 1,C 0) 19.64 -0.000069 0.13 19.77 + 77. D(C 3,C 2,C 1,H 12) -104.49 -0.001427 0.20 -104.29 + 78. D(C 6,C 3,C 2,C 1) -63.94 -0.008012 3.41 -60.53 + 79. D(C 4,C 3,C 2,H 14) 53.04 0.002916 -0.03 53.01 + 80. D(C 4,C 3,C 2,H 13) -61.74 0.001917 0.54 -61.20 + 81. D(C 6,C 3,C 2,H 14) 171.88 -0.005548 2.83 174.71 + 82. D(C 6,C 3,C 2,H 13) 57.10 -0.006547 3.40 60.50 + 83. D(C 4,C 3,C 2,C 1) 177.22 0.000453 0.55 177.77 + 84. D(H 16,C 4,C 3,C 6) -60.00 0.002886 -1.10 -61.10 + 85. D(H 16,C 4,C 3,C 2) 54.43 -0.004134 1.89 56.32 + 86. D(C 5,C 4,C 3,H 15) -2.19 0.000994 0.06 -2.13 + 87. D(C 5,C 4,C 3,C 6) 120.00 0.002518 -1.03 118.97 + 88. D(C 5,C 4,C 3,C 2) -125.57 -0.004501 1.97 -123.60 + 89. D(H 18,C 5,C 4,H 16) -0.00 -0.000065 -0.03 -0.03 + 90. D(H 18,C 5,C 4,C 3) 180.00 0.000317 -0.11 179.89 + 91. D(H 17,C 5,C 4,H 16) 180.00 -0.000069 -0.03 179.97 + 92. D(H 17,C 5,C 4,C 3) -0.00 0.000313 -0.11 -0.11 + 93. D(C 9,C 6,C 3,C 2) 75.23 0.012171 -5.19 70.04 + 94. D(C 7,C 6,C 3,H 15) 80.26 0.003224 -2.54 77.73 + 95. D(C 7,C 6,C 3,C 4) -44.53 -0.001838 -0.74 -45.27 + 96. D(C 9,C 6,C 3,C 4) -166.87 0.002082 -2.36 -169.23 + 97. D(C 7,C 6,C 3,C 2) -162.44 0.008250 -3.57 -166.01 + 98. D(C 9,C 6,C 3,H 15) -42.07 0.007145 -4.15 -46.23 + 99. D(H 20,C 7,C 6,C 9) 60.00 -0.003574 1.50 61.50 + 100. D(H 20,C 7,C 6,C 3) -56.09 0.004154 -1.62 -57.70 + 101. D(C 8,C 7,C 6,H 19) 1.22 -0.002485 0.56 1.77 + 102. D(C 8,C 7,C 6,C 9) -120.00 -0.003027 1.43 -118.57 + 103. D(C 8,C 7,C 6,C 3) 123.91 0.004700 -1.69 122.23 + 104. D(H 22,C 8,C 7,H 20) -0.00 0.000305 -0.05 -0.05 + 105. D(H 22,C 8,C 7,C 6) 180.00 -0.000248 0.02 180.02 + 106. D(H 21,C 8,C 7,H 20) 180.00 0.000430 -0.12 179.88 + 107. D(H 21,C 8,C 7,C 6) 0.00 -0.000123 -0.05 -0.05 + 108. D(H 23,C 9,C 6,C 7) 13.86 0.001861 0.00 13.86 + 109. D(H 23,C 9,C 6,C 3) 135.86 -0.003211 2.00 137.85 + 110. D(C 0,C 9,C 6,H 19) 72.62 -0.001857 2.09 74.71 + 111. D(C 0,C 9,C 6,C 7) -166.15 0.000936 0.79 -165.36 + 112. D(C 0,C 9,C 6,C 3) -44.14 -0.004135 2.78 -41.36 + 113. D(H 23,C 9,C 0,H 10) 0.00 0.001236 -0.31 -0.31 + 114. D(H 23,C 9,C 0,C 1) 180.00 -0.000460 0.50 180.49 + 115. D(C 6,C 9,C 0,H 10) -180.00 0.002158 -1.09 -181.09 + 116. D(C 6,C 9,C 0,C 1) 0.00 0.000462 -0.29 -0.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.416 %) +Internal coordinates : 0.000 s ( 0.437 %) +B/P matrices and projection : 0.001 s (17.579 %) +Hessian update/contruction : 0.000 s ( 5.908 %) +Making the step : 0.001 s (27.148 %) +Converting the step to Cartesian: 0.000 s ( 1.685 %) +Storing new data : 0.000 s ( 0.478 %) +Checking convergence : 0.000 s ( 0.395 %) +Final printing : 0.002 s (45.954 %) +Total time : 0.005 s + +Time for energy+gradient : 5.912 s +Time for complete geometry iter : 6.563 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.957958 2.219759 0.584464 + C -0.463887 2.505369 0.181682 + C -1.268625 1.263850 -0.226206 + C -0.630267 -0.031838 0.315752 + C -1.458606 -1.228622 -0.046836 + C -1.943451 -2.093196 0.862679 + C 0.801193 -0.081394 -0.321215 + C 1.461275 -1.412040 -0.190728 + C 1.893895 -2.134462 -1.239239 + C 1.567582 1.039842 0.363498 + H 1.500059 3.029013 1.095236 + H -0.392598 3.210970 -0.681531 + H -1.003408 3.026763 1.000932 + H -1.298830 1.157469 -1.331712 + H -2.323869 1.310540 0.113062 + H -0.511771 0.056064 1.411847 + H -1.660716 -1.374295 -1.120374 + H -1.721810 -1.917361 1.924363 + H -2.545269 -2.948940 0.527974 + H 0.717863 0.154675 -1.404890 + H 1.593870 -1.813369 0.830497 + H 1.746253 -1.709919 -2.244828 + H 2.374038 -3.109997 -1.091702 + H 2.609123 0.881120 0.687274 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.810278 4.194737 1.104476 + 1 C 6.0000 0 12.011 -0.876619 4.734462 0.343328 + 2 C 6.0000 0 12.011 -2.397355 2.388330 -0.427468 + 3 C 6.0000 0 12.011 -1.191033 -0.060165 0.596685 + 4 C 6.0000 0 12.011 -2.756366 -2.321760 -0.088508 + 5 C 6.0000 0 12.011 -3.672590 -3.955566 1.630227 + 6 C 6.0000 0 12.011 1.514035 -0.153811 -0.607008 + 7 C 6.0000 0 12.011 2.761410 -2.668369 -0.360423 + 8 C 6.0000 0 12.011 3.578943 -4.033549 -2.341822 + 9 C 6.0000 0 12.011 2.962301 1.965017 0.686912 + 10 H 1.0000 0 1.008 2.834700 5.724005 2.069696 + 11 H 1.0000 0 1.008 -0.741902 6.067853 -1.287907 + 12 H 1.0000 0 1.008 -1.896167 5.719754 1.891486 + 13 H 1.0000 0 1.008 -2.454433 2.187300 -2.516572 + 14 H 1.0000 0 1.008 -4.391476 2.476562 0.213657 + 15 H 1.0000 0 1.008 -0.967108 0.105946 2.668004 + 16 H 1.0000 0 1.008 -3.138298 -2.597042 -2.117200 + 17 H 1.0000 0 1.008 -3.253750 -3.623287 3.636519 + 18 H 1.0000 0 1.008 -4.809862 -5.572690 0.997726 + 19 H 1.0000 0 1.008 1.356564 0.292293 -2.654857 + 20 H 1.0000 0 1.008 3.011978 -3.426772 1.569412 + 21 H 1.0000 0 1.008 3.299940 -3.231279 -4.242111 + 22 H 1.0000 0 1.008 4.486281 -5.877043 -2.063017 + 23 H 1.0000 0 1.008 4.930527 1.665076 1.298760 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505140941712 0.00000000 0.00000000 + C 2 1 0 1.534713814135 114.39068790 0.00000000 + C 3 2 1 1.542733635162 111.65883041 19.74638771 + C 4 3 2 1.499969675672 110.89637472 177.78184085 + C 5 4 3 1.345280483062 123.25521296 236.38131158 + C 4 3 2 1.567565352421 105.16862223 299.50892148 + C 7 4 3 1.491092060506 113.38449590 194.00301475 + C 8 7 4 1.344778562742 123.61311716 122.24720351 + C 1 2 3 1.346354926698 123.37501301 12.57230284 + H 1 2 3 1.099842375075 116.76089166 193.37095262 + H 2 1 3 1.117179404005 105.44648973 239.23634671 + H 2 1 3 1.110903089831 110.51763435 123.09559466 + H 3 2 1 1.111023532073 110.86505045 261.43760022 + H 3 2 1 1.109424236462 112.54624715 142.38972491 + H 4 3 2 1.105979794685 109.01037052 54.99272289 + H 5 4 3 1.102066777392 116.24513640 56.30929238 + H 6 5 4 1.098733587297 118.53724289 359.89224942 + H 6 5 4 1.098413663171 119.48134494 179.88984207 + H 7 4 3 1.112215803882 108.71051190 314.04009761 + H 8 7 4 1.105236412100 117.25887488 302.31767264 + H 9 8 7 1.101474040670 117.49299301 359.94826675 + H 9 8 7 1.097256483126 120.90038092 180.01853441 + H 10 1 2 1.102193266846 120.38917549 180.53163621 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.844304172789 0.00000000 0.00000000 + C 2 1 0 2.900188802660 114.39068790 0.00000000 + C 3 2 1 2.915344068046 111.65883041 19.74638771 + C 4 3 2 2.834531896207 110.89637472 177.78184085 + C 5 4 3 2.542211686296 123.25521296 236.38131158 + C 4 3 2 2.962269213100 105.16862223 299.50892148 + C 7 4 3 2.817755634821 113.38449590 194.00301475 + C 8 7 4 2.541263194351 123.61311716 122.24720351 + C 1 2 3 2.544242090514 123.37501301 12.57230284 + H 1 2 3 2.078400879374 116.76089166 193.37095262 + H 2 1 3 2.111163116026 105.44648973 239.23634671 + H 2 1 3 2.099302601107 110.51763435 123.09559466 + H 3 2 1 2.099530203960 110.86505045 261.43760022 + H 3 2 1 2.096507973248 112.54624715 142.38972491 + H 4 3 2 2.089998921606 109.01037052 54.99272289 + H 5 4 3 2.082604390565 116.24513640 56.30929238 + H 6 5 4 2.076305574131 118.53724289 359.89224942 + H 6 5 4 2.075701005150 119.48134494 179.88984207 + H 7 4 3 2.101783271155 108.71051190 314.04009761 + H 8 7 4 2.088594132106 117.25887488 302.31767264 + H 9 8 7 2.081484280490 117.49299301 359.94826675 + H 9 8 7 2.073514251777 120.90038092 180.01853441 + H 10 1 2 2.082843420991 120.38917549 180.53163621 + + + + ************************************************************ + * 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 ... 4854 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12171 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1819 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 311 shell pairs + la=2 lb=2: 52 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.82 + MB left = 4086.18 + 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= 509.607521971595 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.343e-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 ... 104522 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4355 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.5995190705407367 0.00e+00 1.54e-03 1.16e-02 2.05e-02 0.700 0.1 + 2 -388.6011082076392995 -1.59e-03 1.32e-03 9.94e-03 1.58e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6022935310063531 -1.19e-03 9.87e-04 7.69e-03 1.15e-02 0.700 0.1 + 4 -388.6031253507916290 -8.32e-04 2.38e-03 1.80e-02 8.14e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6050757130265083 -1.95e-03 9.47e-05 6.41e-04 4.09e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6050778356622004 -2.12e-06 7.85e-05 6.17e-04 8.62e-05 0.1 + 7 -388.6050774010095665 4.35e-07 4.45e-05 3.78e-04 1.18e-04 0.1 + 8 -388.6050785396715810 -1.14e-06 3.38e-05 2.66e-04 7.26e-05 0.1 + 9 -388.6050782076856649 3.32e-07 2.53e-05 1.89e-04 1.47e-04 0.1 + 10 -388.6050786122882528 -4.05e-07 6.73e-06 5.82e-05 6.77e-06 0.1 + 11 -388.6050786049671615 7.32e-09 4.28e-06 4.60e-05 1.67e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60507861609130 Eh -10574.48179 eV + +Components: +Nuclear Repulsion : 509.60752197159513 Eh 13867.12566 eV +Electronic Energy : -898.21260058768644 Eh -24441.60745 eV +One Electron Energy: -1533.43716072169241 Eh -41726.94650 eV +Two Electron Energy: 635.22456013400597 Eh 17285.33905 eV + +Virial components: +Potential Energy : -772.57578601699959 Eh -21022.85592 eV +Kinetic Energy : 383.97070740090828 Eh 10448.37413 eV +Virial Ratio : 2.01206959574222 + +DFT components: +N(Alpha) : 37.000000857731 electrons +N(Beta) : 37.000000857731 electrons +N(Total) : 74.000001715462 electrons +E(X) : -56.332354069548 Eh +E(C) : -2.430221785477 Eh +E(XC) : -58.762575855026 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3211e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6007e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2828e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.0914e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6724e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8673e-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: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025030349 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630108965366 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000229844 0.000470905 0.000151979 + 2 C : -0.000134877 0.000481661 0.000015429 + 3 C : -0.000359504 0.000310951 -0.000130635 + 4 C : -0.000214371 -0.000001083 0.000083645 + 5 C : -0.000520105 -0.000322909 0.000004448 + 6 C : -0.000464148 -0.000424293 0.000240001 + 7 C : 0.000238610 -0.000019989 -0.000102965 + 8 C : 0.000480246 -0.000367524 -0.000072875 + 9 C : 0.000413419 -0.000412159 -0.000306136 + 10 C : 0.000445137 0.000271651 0.000147767 + 11 H : 0.000070578 0.000103094 0.000049142 + 12 H : -0.000031273 0.000129872 -0.000021822 + 13 H : -0.000045457 0.000121825 0.000031310 + 14 H : -0.000114535 0.000085638 -0.000080711 + 15 H : -0.000130696 0.000088467 -0.000008919 + 16 H : -0.000057039 -0.000011053 0.000064567 + 17 H : -0.000145890 -0.000093742 -0.000042747 + 18 H : -0.000092479 -0.000098839 0.000079820 + 19 H : -0.000066540 -0.000075172 0.000023554 + 20 H : 0.000081070 -0.000018381 -0.000072620 + 21 H : 0.000133206 -0.000115137 0.000024979 + 22 H : 0.000083997 -0.000091604 -0.000094237 + 23 H : 0.000056873 -0.000074998 -0.000035877 + 24 H : 0.000143936 0.000062819 0.000052905 + +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 ... 0.0017680096 +RMS gradient ... 0.0002083619 +MAX gradient ... 0.0005201052 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000200577 0.000657843 -0.005205100 + 2 C : -0.001828255 -0.004279033 0.003641417 + 3 C : 0.000931734 0.008546062 -0.000150334 + 4 C : 0.002861738 -0.000802438 0.019160764 + 5 C : -0.001536330 -0.001236215 -0.008590966 + 6 C : -0.001305837 -0.004294257 0.010064954 + 7 C : -0.003175023 -0.002180947 -0.013573593 + 8 C : -0.004202189 0.006389081 -0.000004028 + 9 C : 0.003250249 -0.006031525 -0.005821936 + 10 C : 0.000122598 -0.003423582 0.004928072 + 11 H : -0.001621927 -0.001959914 -0.000559279 + 12 H : 0.005869323 -0.002157737 -0.003824015 + 13 H : -0.003313381 -0.004163825 0.000298666 + 14 H : 0.001758229 -0.001524526 0.000097344 + 15 H : -0.000470990 -0.003823728 -0.000303134 + 16 H : 0.000573612 0.003635573 -0.003044555 + 17 H : 0.000200211 0.000899350 0.002237845 + 18 H : 0.002712429 0.004720434 -0.003365188 + 19 H : 0.001377971 0.002742766 -0.005309022 + 20 H : 0.001774075 0.001057245 0.001132916 + 21 H : 0.000594795 -0.001063255 -0.001135169 + 22 H : -0.002833622 0.005334355 0.003667367 + 23 H : -0.001211006 0.001821416 0.004005157 + 24 H : -0.000327824 0.001136859 0.001651815 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000784514 -0.0000215350 -0.0000235247 + +Norm of the Cartesian gradient ... 0.0372245223 +RMS gradient ... 0.0043869520 +MAX gradient ... 0.0191607641 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.725 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.029 sec ( 4.0%) +RI-J Coulomb gradient .... 0.146 sec ( 20.2%) +XC gradient .... 0.515 sec ( 71.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.630108965 Eh +Current gradient norm .... 0.037224522 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 .... 0.948421594 +Lowest eigenvalues of augmented Hessian: + -0.006730146 0.014625144 0.015186103 0.016894099 0.023318615 +Length of the computed step .... 0.334251981 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013609 + iter: 5 x= 0.000065 g= 37.055228 f(x)= 0.211260 + iter: 10 x= -0.011017 g= 4.175440 f(x)= 0.000000 +The output lambda is .... -0.011017 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0278543007 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0992857432 RMS(Int)= 0.5840178396 + Iter 5: RMS(Cart)= 0.0000000839 RMS(Int)= 0.0000000669 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003646143 +Previously predicted energy change .... -0.014175843 +Actually observed energy change .... -0.015210515 +Ratio of predicted to observed change .... 1.072988397 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0152105150 0.0000050000 NO + RMS gradient 0.0028221041 0.0001000000 NO + MAX gradient 0.0093705257 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0921238454 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0141 Max(Angles) 2.07 + Max(Dihed) 5.28 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) 1.5051 -0.003847 0.0037 1.5089 + 2. B(C 2,C 1) 1.5347 -0.009371 0.0141 1.5488 + 3. B(C 3,C 2) 1.5427 -0.003729 0.0078 1.5506 + 4. B(C 4,C 3) 1.5000 -0.001862 0.0030 1.5030 + 5. B(C 5,C 4) 1.3453 -0.002098 0.0023 1.3476 + 6. B(C 6,C 3) 1.5676 -0.001622 0.0052 1.5728 + 7. B(C 7,C 6) 1.4911 -0.007642 0.0118 1.5029 + 8. B(C 8,C 7) 1.3448 -0.002303 0.0025 1.3473 + 9. B(C 9,C 6) 1.5210 -0.001395 0.0043 1.5253 + 10. B(C 9,C 0) 1.3464 -0.003227 0.0029 1.3493 + 11. B(H 10,C 0) 1.0998 -0.002502 0.0046 1.1044 + 12. B(H 11,C 1) 1.1172 0.001967 -0.0043 1.1129 + 13. B(H 12,C 1) 1.1109 -0.000125 0.0002 1.1112 + 14. B(H 13,C 2) 1.1110 0.000002 0.0001 1.1111 + 15. B(H 14,C 2) 1.1094 0.000194 -0.0005 1.1090 + 16. B(H 15,C 3) 1.1060 -0.002667 0.0054 1.1113 + 17. B(H 16,C 4) 1.1021 -0.002336 0.0045 1.1066 + 18. B(H 17,C 5) 1.0987 -0.001948 0.0037 1.1024 + 19. B(H 18,C 5) 1.0984 -0.001275 0.0024 1.1008 + 20. B(H 19,C 6) 1.1122 -0.001012 0.0022 1.1144 + 21. B(H 20,C 7) 1.1052 -0.000591 0.0012 1.1064 + 22. B(H 21,C 8) 1.1015 -0.000913 0.0018 1.1033 + 23. B(H 22,C 8) 1.0973 -0.001610 0.0030 1.1002 + 24. B(H 23,C 9) 1.1022 0.000011 -0.0000 1.1022 + 25. A(C 1,C 0,H 10) 116.76 -0.000329 -0.09 116.67 + 26. A(C 9,C 0,H 10) 119.86 0.000120 -0.18 119.68 + 27. A(C 1,C 0,C 9) 123.38 0.000216 0.27 123.65 + 28. A(C 2,C 1,H 12) 108.72 -0.005740 1.35 110.07 + 29. A(C 0,C 1,H 12) 110.52 0.003048 -1.00 109.52 + 30. A(H 11,C 1,H 12) 107.72 0.004070 -1.75 105.97 + 31. A(C 2,C 1,H 11) 109.82 0.001386 -0.25 109.57 + 32. A(C 0,C 1,H 11) 105.45 -0.004673 1.57 107.02 + 33. A(C 0,C 1,C 2) 114.39 0.002264 -0.08 114.31 + 34. A(H 13,C 2,H 14) 106.41 0.001744 -0.54 105.87 + 35. A(C 3,C 2,H 14) 108.75 -0.003879 0.64 109.39 + 36. A(C 1,C 2,H 14) 112.55 0.003535 -1.31 111.24 + 37. A(C 1,C 2,C 3) 111.66 -0.002679 1.27 112.92 + 38. A(C 1,C 2,H 13) 110.87 0.002622 -0.59 110.28 + 39. A(C 3,C 2,H 13) 106.28 -0.001502 0.64 106.92 + 40. A(C 6,C 3,H 15) 107.90 0.000273 -0.51 107.39 + 41. A(C 4,C 3,H 15) 111.23 0.002682 -1.42 109.82 + 42. A(C 4,C 3,C 6) 112.39 -0.001136 0.40 112.79 + 43. A(C 2,C 3,C 4) 110.90 -0.002485 0.54 111.44 + 44. A(C 2,C 3,C 6) 105.17 -0.001042 1.66 106.83 + 45. A(C 2,C 3,H 15) 109.01 0.001639 -0.48 108.53 + 46. A(C 5,C 4,H 16) 120.50 0.003627 -0.70 119.80 + 47. A(C 3,C 4,H 16) 116.25 0.002848 -0.57 115.67 + 48. A(C 3,C 4,C 5) 123.26 -0.006475 1.27 124.53 + 49. A(C 4,C 5,H 18) 119.48 -0.004079 1.00 120.48 + 50. A(C 4,C 5,H 17) 118.54 -0.004289 1.05 119.58 + 51. A(H 17,C 5,H 18) 121.98 0.008369 -2.04 119.94 + 52. A(C 3,C 6,C 7) 113.38 -0.000264 -0.12 113.27 + 53. A(C 7,C 6,C 9) 113.29 0.000409 -0.45 112.84 + 54. A(C 3,C 6,C 9) 104.71 -0.002459 2.07 106.78 + 55. A(C 9,C 6,H 19) 108.66 -0.001145 0.20 108.85 + 56. A(C 7,C 6,H 19) 107.93 0.000667 -0.41 107.52 + 57. A(C 3,C 6,H 19) 108.71 0.002822 -1.26 107.46 + 58. A(C 8,C 7,H 20) 119.13 0.000742 -0.08 119.04 + 59. A(C 6,C 7,H 20) 117.26 0.003992 -0.84 116.41 + 60. A(C 6,C 7,C 8) 123.61 -0.004734 0.93 124.54 + 61. A(H 21,C 8,H 22) 121.61 0.007813 -1.91 119.69 + 62. A(C 7,C 8,H 22) 120.90 -0.001042 0.34 121.24 + 63. A(C 7,C 8,H 21) 117.49 -0.006771 1.58 119.07 + 64. A(C 0,C 9,C 6) 119.46 -0.002962 1.45 120.91 + 65. A(C 6,C 9,H 23) 120.15 0.003184 -1.15 119.00 + 66. A(C 0,C 9,H 23) 120.39 -0.000214 -0.31 120.08 + 67. D(H 11,C 1,C 0,C 9) -108.19 0.001914 -2.67 -110.86 + 68. D(H 12,C 1,C 0,C 9) 135.67 -0.001786 -1.01 134.66 + 69. D(H 11,C 1,C 0,H 10) 72.61 0.001379 -2.85 69.76 + 70. D(C 2,C 1,C 0,H 10) -166.63 0.001212 -2.14 -168.77 + 71. D(C 2,C 1,C 0,C 9) 12.57 0.001747 -1.96 10.61 + 72. D(C 3,C 2,C 1,H 11) 138.06 -0.003545 2.75 140.81 + 73. D(H 13,C 2,C 1,H 12) 137.38 0.000703 0.07 137.45 + 74. D(H 13,C 2,C 1,H 11) 19.75 -0.001647 1.52 21.27 + 75. D(H 13,C 2,C 1,C 0) -98.56 0.001861 -0.25 -98.82 + 76. D(C 3,C 2,C 1,C 0) 19.75 -0.000037 0.98 20.73 + 77. D(C 3,C 2,C 1,H 12) -104.31 -0.001195 1.30 -103.01 + 78. D(C 6,C 3,C 2,C 1) -60.49 -0.003414 2.40 -58.09 + 79. D(C 4,C 3,C 2,H 14) 53.00 0.000095 1.09 54.08 + 80. D(C 4,C 3,C 2,H 13) -61.20 0.000668 1.10 -60.10 + 81. D(C 6,C 3,C 2,H 14) 174.72 -0.003294 2.77 177.50 + 82. D(C 6,C 3,C 2,H 13) 60.52 -0.002722 2.79 63.32 + 83. D(C 4,C 3,C 2,C 1) 177.78 -0.000024 0.72 178.50 + 84. D(H 16,C 4,C 3,C 6) -61.09 0.001423 -0.46 -61.54 + 85. D(H 16,C 4,C 3,C 2) 56.31 -0.002263 2.16 58.47 + 86. D(C 5,C 4,C 3,H 15) -2.13 -0.000066 0.83 -1.29 + 87. D(C 5,C 4,C 3,C 6) 118.98 0.001408 -0.57 118.41 + 88. D(C 5,C 4,C 3,C 2) -123.62 -0.002279 2.05 -121.57 + 89. D(H 18,C 5,C 4,H 16) -0.04 0.000052 -0.12 -0.16 + 90. D(H 18,C 5,C 4,C 3) 179.89 0.000067 -0.00 179.89 + 91. D(H 17,C 5,C 4,H 16) 179.97 0.000063 -0.14 179.83 + 92. D(H 17,C 5,C 4,C 3) -0.11 0.000078 -0.02 -0.13 + 93. D(C 9,C 6,C 3,C 2) 70.02 0.005656 -5.22 64.80 + 94. D(C 7,C 6,C 3,H 15) 77.76 0.002795 -4.52 73.24 + 95. D(C 7,C 6,C 3,C 4) -45.24 -0.000043 -2.63 -47.87 + 96. D(C 9,C 6,C 3,C 4) -169.22 0.001325 -3.39 -172.61 + 97. D(C 7,C 6,C 3,C 2) -166.00 0.004288 -4.46 -170.46 + 98. D(C 9,C 6,C 3,H 15) -46.22 0.004163 -5.28 -51.50 + 99. D(H 20,C 7,C 6,C 9) 61.48 -0.001318 0.97 62.46 + 100. D(H 20,C 7,C 6,C 3) -57.68 0.001805 -1.32 -59.00 + 101. D(C 8,C 7,C 6,H 19) 1.77 -0.001698 0.65 2.41 + 102. D(C 8,C 7,C 6,C 9) -118.59 -0.000974 0.97 -117.62 + 103. D(C 8,C 7,C 6,C 3) 122.25 0.002149 -1.32 120.93 + 104. D(H 22,C 8,C 7,H 20) -0.05 0.000204 -0.04 -0.09 + 105. D(H 22,C 8,C 7,C 6) -179.98 -0.000148 -0.03 -180.02 + 106. D(H 21,C 8,C 7,H 20) 179.88 0.000248 -0.07 179.80 + 107. D(H 21,C 8,C 7,C 6) -0.05 -0.000104 -0.07 -0.12 + 108. D(H 23,C 9,C 6,C 7) 13.86 -0.000203 2.16 16.02 + 109. D(H 23,C 9,C 6,C 3) 137.90 -0.001997 3.15 141.05 + 110. D(C 0,C 9,C 6,H 19) 74.72 -0.001219 3.55 78.27 + 111. D(C 0,C 9,C 6,C 7) -165.34 -0.000909 2.88 -162.46 + 112. D(C 0,C 9,C 6,C 3) -41.30 -0.002703 3.87 -37.43 + 113. D(H 23,C 9,C 0,H 10) -0.29 0.000263 0.03 -0.26 + 114. D(H 23,C 9,C 0,C 1) -179.47 -0.000285 -0.15 -179.61 + 115. D(C 6,C 9,C 0,H 10) 178.90 0.000998 -0.69 178.22 + 116. D(C 6,C 9,C 0,C 1) -0.27 0.000450 -0.87 -1.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.813 %) +Internal coordinates : 0.000 s ( 1.318 %) +B/P matrices and projection : 0.002 s (42.631 %) +Hessian update/contruction : 0.000 s ( 5.139 %) +Making the step : 0.001 s (28.179 %) +Converting the step to Cartesian: 0.000 s ( 1.537 %) +Storing new data : 0.000 s ( 0.373 %) +Checking convergence : 0.000 s ( 0.461 %) +Final printing : 0.001 s (19.504 %) +Total time : 0.005 s + +Time for energy+gradient : 5.059 s +Time for complete geometry iter : 5.697 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.979793 2.253009 0.540486 + C -0.468629 2.536081 0.224991 + C -1.287264 1.285082 -0.180261 + C -0.637394 -0.040048 0.295379 + C -1.474744 -1.229308 -0.083326 + C -1.975800 -2.121100 0.793911 + C 0.803596 -0.084152 -0.331764 + C 1.490394 -1.409453 -0.156985 + C 1.929309 -2.181831 -1.169842 + C 1.582357 1.072773 0.285596 + H 1.552938 3.068976 1.015296 + H -0.482809 3.276106 -0.606069 + H -0.946081 3.040779 1.092159 + H -1.373646 1.224514 -1.286363 + H -2.326748 1.343322 0.201662 + H -0.518314 -0.000046 1.399590 + H -1.673323 -1.350853 -1.165113 + H -1.773361 -1.998125 1.870594 + H -2.583756 -2.968820 0.442569 + H 0.696781 0.096843 -1.426160 + H 1.634109 -1.755874 0.883944 + H 1.783333 -1.838312 -2.208038 + H 2.426407 -3.144682 -0.979185 + H 2.642854 0.925120 0.546928 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.851540 4.257570 1.021371 + 1 C 6.0000 0 12.011 -0.885581 4.792499 0.425171 + 2 C 6.0000 0 12.011 -2.432576 2.428453 -0.340644 + 3 C 6.0000 0 12.011 -1.204500 -0.075680 0.558185 + 4 C 6.0000 0 12.011 -2.786862 -2.323055 -0.157464 + 5 C 6.0000 0 12.011 -3.733722 -4.008297 1.500275 + 6 C 6.0000 0 12.011 1.518576 -0.159025 -0.626943 + 7 C 6.0000 0 12.011 2.816436 -2.663480 -0.296658 + 8 C 6.0000 0 12.011 3.645866 -4.123064 -2.210681 + 9 C 6.0000 0 12.011 2.990221 2.027247 0.539698 + 10 H 1.0000 0 1.008 2.934627 5.799524 1.918631 + 11 H 1.0000 0 1.008 -0.912377 6.190944 -1.145305 + 12 H 1.0000 0 1.008 -1.787834 5.746239 2.063881 + 13 H 1.0000 0 1.008 -2.595814 2.313997 -2.430874 + 14 H 1.0000 0 1.008 -4.396917 2.538510 0.381086 + 15 H 1.0000 0 1.008 -0.979472 -0.000087 2.644841 + 16 H 1.0000 0 1.008 -3.162123 -2.552743 -2.201745 + 17 H 1.0000 0 1.008 -3.351167 -3.775910 3.534911 + 18 H 1.0000 0 1.008 -4.882592 -5.610256 0.836334 + 19 H 1.0000 0 1.008 1.316725 0.183006 -2.695053 + 20 H 1.0000 0 1.008 3.088018 -3.318120 1.670413 + 21 H 1.0000 0 1.008 3.370011 -3.473907 -4.172588 + 22 H 1.0000 0 1.008 4.585244 -5.942587 -1.850392 + 23 H 1.0000 0 1.008 4.994271 1.748223 1.033545 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.509169502736 0.00000000 0.00000000 + C 2 1 0 1.548997150278 114.23180220 0.00000000 + C 3 2 1 1.550655890069 112.85638290 20.69801881 + C 4 3 2 1.502967907692 111.43302360 178.53166974 + C 5 4 3 1.347551687193 124.52607628 238.36179306 + C 4 3 2 1.572165190374 106.60317337 302.03185646 + C 7 4 3 1.502884394392 113.40355178 189.54993232 + C 8 7 4 1.347254452787 124.54163933 121.00177563 + C 1 2 3 1.349447890883 123.58092576 10.57743831 + H 1 2 3 1.104419346467 116.70282440 191.24671448 + H 2 1 3 1.112878879284 107.04172800 238.52502046 + H 2 1 3 1.111152786870 109.53855539 124.04988860 + H 3 2 1 1.111121668186 110.21538556 261.21626916 + H 3 2 1 1.108956702172 111.27645750 144.12538653 + H 4 3 2 1.111333175298 108.59734110 57.47984925 + H 5 4 3 1.106557512809 115.67248169 58.40666349 + H 6 5 4 1.102429475447 119.58295523 359.87548538 + H 6 5 4 1.100763923359 120.47979253 179.89054098 + H 7 4 3 1.114393145383 107.41778522 308.22205064 + H 8 7 4 1.106433470524 116.41500398 301.06820152 + H 9 8 7 1.103252567404 119.06809026 359.87442231 + H 9 8 7 1.100244005917 121.23998085 179.98183239 + H 10 1 2 1.102157562024 120.13443460 180.47280482 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.851917049837 0.00000000 0.00000000 + C 2 1 0 2.927180396249 114.23180220 0.00000000 + C 3 2 1 2.930314960183 112.85638290 20.69801881 + C 4 3 2 2.840197733610 111.43302360 178.53166974 + C 5 4 3 2.546503640099 124.52607628 238.36179306 + C 4 3 2 2.970961647092 106.60317337 302.03185646 + C 7 4 3 2.840039916344 113.40355178 189.54993232 + C 8 7 4 2.545941948474 124.54163933 121.00177563 + C 1 2 3 2.550086945767 123.58092576 10.57743831 + H 1 2 3 2.087050101827 116.70282440 191.24671448 + H 2 1 3 2.103036302073 107.04172800 238.52502046 + H 2 1 3 2.099774460128 109.53855539 124.04988860 + H 3 2 1 2.099715654337 110.21538556 261.21626916 + H 3 2 1 2.095624461482 111.27645750 144.12538653 + H 4 3 2 2.100115344854 108.59734110 57.47984925 + H 5 4 3 2.091090650642 115.67248169 58.40666349 + H 6 5 4 2.083289790557 119.58295523 359.87548538 + H 6 5 4 2.080142353250 120.47979253 179.89054098 + H 7 4 3 2.105897850294 107.41778522 308.22205064 + H 8 7 4 2.090856244694 116.41500398 301.06820152 + H 9 8 7 2.084845208938 119.06809026 359.87442231 + H 9 8 7 2.079159851671 121.23998085 179.98183239 + H 10 1 2 2.082775948655 120.13443460 180.47280482 + + + + ************************************************************ + * 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 ... 4843 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12124 + la=0 lb=0: 1600 shell pairs + la=1 lb=0: 1818 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 527 shell pairs + la=2 lb=1: 306 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.193673668934 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.653e-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 ... 104598 +Total number of batches ... 1645 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6031787293164257 0.00e+00 9.72e-04 5.79e-03 2.47e-02 0.700 0.1 + 2 -388.6050523675011732 -1.87e-03 8.70e-04 5.20e-03 1.91e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6064857491446105 -1.43e-03 6.70e-04 4.03e-03 1.38e-02 0.700 0.1 + 4 -388.6075019164746323 -1.02e-03 1.64e-03 9.95e-03 9.81e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6098823823520547 -2.38e-03 6.19e-05 4.38e-04 2.51e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6098837457597597 -1.36e-06 5.57e-05 4.44e-04 7.38e-05 0.1 + 7 -388.6098839208655704 -1.75e-07 3.53e-05 2.76e-04 1.08e-04 0.1 + 8 -388.6098839599769121 -3.91e-08 2.82e-05 2.12e-04 1.02e-04 0.1 + 9 -388.6098840991423344 -1.39e-07 1.49e-05 1.12e-04 2.51e-05 0.1 + 10 -388.6098841306484815 -3.15e-08 9.66e-06 7.01e-05 1.47e-05 0.1 + 11 -388.6098841488221183 -1.82e-08 2.96e-06 2.08e-05 3.42e-06 0.1 + 12 -388.6098841394941132 9.33e-09 1.79e-06 1.25e-05 4.23e-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 : -388.60988414288369 Eh -10574.61255 eV + +Components: +Nuclear Repulsion : 506.19367366893408 Eh 13774.23013 eV +Electronic Energy : -894.80355781181777 Eh -24348.84268 eV +One Electron Energy: -1526.64686670327796 Eh -41542.17321 eV +Two Electron Energy: 631.84330889146020 Eh 17193.33053 eV + +Virial components: +Potential Energy : -772.42446658298343 Eh -21018.73831 eV +Kinetic Energy : 383.81458244009974 Eh 10444.12576 eV +Virial Ratio : 2.01249379758397 + +DFT components: +N(Alpha) : 37.000039054529 electrons +N(Beta) : 37.000039054529 electrons +N(Total) : 74.000078109058 electrons +E(X) : -56.296727193014 Eh +E(C) : -2.426329036565 Eh +E(XC) : -58.723056229579 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.3280e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2466e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7865e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5062e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2342e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1625e-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: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024751974 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.634636117330 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000234497 0.000471824 0.000138956 + 2 C : -0.000138069 0.000478589 0.000030063 + 3 C : -0.000361609 0.000310261 -0.000110826 + 4 C : -0.000217713 -0.000007620 0.000078418 + 5 C : -0.000516049 -0.000313943 -0.000007718 + 6 C : -0.000461428 -0.000420827 0.000219340 + 7 C : 0.000239312 -0.000024428 -0.000104230 + 8 C : 0.000479057 -0.000356240 -0.000056335 + 9 C : 0.000412245 -0.000415679 -0.000281545 + 10 C : 0.000445701 0.000272809 0.000118142 + 11 H : 0.000070802 0.000100855 0.000044569 + 12 H : -0.000033009 0.000126601 -0.000019104 + 13 H : -0.000042832 0.000119768 0.000036355 + 14 H : -0.000113423 0.000084259 -0.000076360 + 15 H : -0.000128462 0.000088963 -0.000001702 + 16 H : -0.000060955 -0.000018285 0.000065699 + 17 H : -0.000142979 -0.000091556 -0.000047199 + 18 H : -0.000090498 -0.000097567 0.000074770 + 19 H : -0.000065079 -0.000073871 0.000020575 + 20 H : 0.000079004 -0.000020798 -0.000076353 + 21 H : 0.000131978 -0.000112182 0.000031695 + 22 H : 0.000081597 -0.000091451 -0.000088307 + 23 H : 0.000056256 -0.000074877 -0.000031756 + 24 H : 0.000141656 0.000065394 0.000042851 + +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 ... 0.0017483493 +RMS gradient ... 0.0002060449 +MAX gradient ... 0.0005160491 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000292213 0.001615159 -0.002302027 + 2 C : -0.001767742 0.002966994 0.001163434 + 3 C : -0.002750460 0.003918615 -0.000724427 + 4 C : 0.000044235 -0.003753315 0.008183370 + 5 C : -0.000630365 0.000129440 -0.003587181 + 6 C : -0.002173924 -0.005145025 0.006516166 + 7 C : -0.000711989 -0.000543063 -0.007059388 + 8 C : -0.001660684 0.003144227 0.000468310 + 9 C : 0.003071460 -0.005815923 -0.005083569 + 10 C : 0.003938680 -0.001967593 0.002688248 + 11 H : -0.000259750 0.000201764 0.001034244 + 12 H : 0.003061846 -0.001934213 -0.001225465 + 13 H : -0.001089290 -0.001373690 -0.000365642 + 14 H : 0.000374233 -0.000660833 0.000320349 + 15 H : -0.000407900 -0.001529231 -0.000867781 + 16 H : 0.000117080 0.002094573 -0.000505991 + 17 H : 0.000017404 0.000611134 -0.000074293 + 18 H : 0.001888378 0.002999761 -0.000678575 + 19 H : 0.000269894 0.000895717 -0.003176617 + 20 H : 0.000443932 0.000495654 0.000580959 + 21 H : 0.000285924 -0.000760341 -0.000279833 + 22 H : -0.001747249 0.003374979 0.001244999 + 23 H : -0.000257730 0.000279513 0.002319242 + 24 H : -0.000348197 0.000755698 0.001411467 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001456447 -0.0003053645 0.0001386644 + +Norm of the Cartesian gradient ... 0.0212041809 +RMS gradient ... 0.0024989367 +MAX gradient ... 0.0081833698 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.729 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 6.0%) +RI-J Coulomb gradient .... 0.146 sec ( 20.1%) +XC gradient .... 0.504 sec ( 69.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.634636117 Eh +Current gradient norm .... 0.021204181 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 .... 0.932006764 +Lowest eigenvalues of augmented Hessian: + -0.003543570 0.014542436 0.014720026 0.016893967 0.021076734 +Length of the computed step .... 0.388882244 +The final length of the internal step .... 0.388882244 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0361068099 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1237382168 RMS(Int)= 0.5805479816 + Iter 5: RMS(Cart)= 0.0000004088 RMS(Int)= 0.0000003151 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002039731 +Previously predicted energy change .... -0.003646143 +Actually observed energy change .... -0.004527152 +Ratio of predicted to observed change .... 1.241627570 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0045271520 0.0000050000 NO + RMS gradient 0.0013700239 0.0001000000 NO + MAX gradient 0.0047976223 0.0003000000 NO + RMS step 0.0361068099 0.0020000000 NO + MAX step 0.1107182735 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0051 Max(Angles) 2.05 + Max(Dihed) 6.34 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) 1.5092 0.000718 -0.0022 1.5070 + 2. B(C 2,C 1) 1.5490 0.000081 0.0029 1.5519 + 3. B(C 3,C 2) 1.5507 0.002622 -0.0021 1.5485 + 4. B(C 4,C 3) 1.5030 0.001000 -0.0006 1.5024 + 5. B(C 5,C 4) 1.3476 0.002568 -0.0018 1.3458 + 6. B(C 6,C 3) 1.5722 0.003740 -0.0046 1.5676 + 7. B(C 7,C 6) 1.5029 -0.000498 0.0051 1.5080 + 8. B(C 8,C 7) 1.3473 0.002737 -0.0019 1.3454 + 9. B(C 9,C 6) 1.5251 0.003195 -0.0027 1.5225 + 10. B(C 9,C 0) 1.3494 0.001788 -0.0008 1.3487 + 11. B(H 10,C 0) 1.1044 0.000459 0.0008 1.1052 + 12. B(H 11,C 1) 1.1129 -0.000412 -0.0003 1.1126 + 13. B(H 12,C 1) 1.1112 -0.000440 0.0013 1.1124 + 14. B(H 13,C 2) 1.1111 -0.000315 0.0008 1.1119 + 15. B(H 14,C 2) 1.1090 0.000004 -0.0001 1.1089 + 16. B(H 15,C 3) 1.1113 -0.000414 0.0028 1.1141 + 17. B(H 16,C 4) 1.1066 0.000001 0.0016 1.1082 + 18. B(H 17,C 5) 1.1024 0.000021 0.0013 1.1038 + 19. B(H 18,C 5) 1.1008 0.000174 0.0006 1.1014 + 20. B(H 19,C 6) 1.1144 -0.000531 0.0021 1.1164 + 21. B(H 20,C 7) 1.1064 0.000008 0.0004 1.1068 + 22. B(H 21,C 8) 1.1033 0.000116 0.0004 1.1036 + 23. B(H 22,C 8) 1.1002 0.000039 0.0011 1.1014 + 24. B(H 23,C 9) 1.1022 -0.000101 0.0003 1.1024 + 25. A(C 1,C 0,H 10) 116.70 -0.000468 -0.04 116.66 + 26. A(C 9,C 0,H 10) 119.71 0.000175 -0.23 119.48 + 27. A(C 1,C 0,C 9) 123.58 0.000295 0.27 123.86 + 28. A(C 2,C 1,H 12) 110.12 -0.002162 0.99 111.10 + 29. A(C 0,C 1,H 12) 109.54 0.001118 -0.75 108.79 + 30. A(H 11,C 1,H 12) 105.98 0.001625 -1.44 104.54 + 31. A(C 2,C 1,H 11) 109.57 0.000927 -0.29 109.28 + 32. A(C 0,C 1,H 11) 107.04 -0.002420 1.49 108.53 + 33. A(C 0,C 1,C 2) 114.23 0.000988 -0.11 114.13 + 34. A(H 13,C 2,H 14) 105.83 0.000287 -0.31 105.53 + 35. A(C 3,C 2,H 14) 109.40 -0.001040 0.23 109.62 + 36. A(C 1,C 2,H 14) 111.28 0.001343 -1.26 110.01 + 37. A(C 1,C 2,C 3) 112.86 -0.000751 1.00 113.85 + 38. A(C 1,C 2,H 13) 110.22 0.001148 -0.43 109.78 + 39. A(C 3,C 2,H 13) 106.94 -0.001016 0.80 107.74 + 40. A(C 6,C 3,H 15) 107.41 0.000111 -0.33 107.07 + 41. A(C 4,C 3,H 15) 109.79 0.000699 -1.06 108.73 + 42. A(C 4,C 3,C 6) 112.83 0.000169 -0.19 112.63 + 43. A(C 2,C 3,C 4) 111.43 -0.000499 -0.00 111.43 + 44. A(C 2,C 3,C 6) 106.60 -0.001048 1.83 108.43 + 45. A(C 2,C 3,H 15) 108.60 0.000566 -0.14 108.45 + 46. A(C 5,C 4,H 16) 119.80 0.001749 -0.64 119.16 + 47. A(C 3,C 4,H 16) 115.67 0.000647 -0.33 115.34 + 48. A(C 3,C 4,C 5) 124.53 -0.002397 0.97 125.50 + 49. A(C 4,C 5,H 18) 120.48 -0.002076 0.94 121.41 + 50. A(C 4,C 5,H 17) 119.58 -0.002722 1.11 120.70 + 51. A(H 17,C 5,H 18) 119.94 0.004798 -2.05 117.89 + 52. A(C 3,C 6,C 7) 113.40 0.000253 -0.53 112.88 + 53. A(C 7,C 6,C 9) 112.86 0.000251 -0.78 112.08 + 54. A(C 3,C 6,C 9) 106.57 -0.000897 2.01 108.58 + 55. A(C 9,C 6,H 19) 108.86 -0.000486 0.27 109.13 + 56. A(C 7,C 6,H 19) 107.53 -0.000095 -0.15 107.38 + 57. A(C 3,C 6,H 19) 107.42 0.000995 -0.82 106.60 + 58. A(C 8,C 7,H 20) 119.04 -0.000119 0.03 119.07 + 59. A(C 6,C 7,H 20) 116.42 0.001669 -0.70 115.71 + 60. A(C 6,C 7,C 8) 124.54 -0.001551 0.67 125.22 + 61. A(H 21,C 8,H 22) 119.69 0.004403 -1.90 117.79 + 62. A(C 7,C 8,H 22) 121.24 -0.000469 0.31 121.55 + 63. A(C 7,C 8,H 21) 119.07 -0.003933 1.59 120.65 + 64. A(C 0,C 9,C 6) 120.79 -0.001258 1.52 122.31 + 65. A(C 6,C 9,H 23) 119.06 0.001835 -1.25 117.81 + 66. A(C 0,C 9,H 23) 120.13 -0.000568 -0.28 119.85 + 67. D(H 11,C 1,C 0,C 9) -110.90 0.001136 -4.09 -114.99 + 68. D(H 12,C 1,C 0,C 9) 134.63 -0.000045 -2.85 131.78 + 69. D(H 11,C 1,C 0,H 10) 69.77 0.000938 -4.66 65.12 + 70. D(C 2,C 1,C 0,H 10) -168.75 0.001009 -4.04 -172.80 + 71. D(C 2,C 1,C 0,C 9) 10.58 0.001207 -3.48 7.10 + 72. D(C 3,C 2,C 1,H 11) 140.77 -0.002070 4.19 144.96 + 73. D(H 13,C 2,C 1,H 12) 137.48 0.000185 1.50 138.98 + 74. D(H 13,C 2,C 1,H 11) 21.29 -0.001077 2.84 24.12 + 75. D(H 13,C 2,C 1,C 0) -98.78 0.000698 1.21 -97.58 + 76. D(C 3,C 2,C 1,C 0) 20.70 -0.000295 2.57 23.26 + 77. D(C 3,C 2,C 1,H 12) -103.04 -0.000807 2.86 -100.18 + 78. D(C 6,C 3,C 2,C 1) -57.97 -0.001107 1.58 -56.39 + 79. D(C 4,C 3,C 2,H 14) 54.07 -0.000735 1.36 55.43 + 80. D(C 4,C 3,C 2,H 13) -60.11 -0.000029 1.20 -58.91 + 81. D(C 6,C 3,C 2,H 14) 177.57 -0.001534 2.31 179.87 + 82. D(C 6,C 3,C 2,H 13) 63.39 -0.000827 2.15 65.54 + 83. D(C 4,C 3,C 2,C 1) 178.53 -0.000309 0.63 179.16 + 84. D(H 16,C 4,C 3,C 6) -61.48 0.000505 0.19 -61.29 + 85. D(H 16,C 4,C 3,C 2) 58.41 -0.001082 2.44 60.84 + 86. D(C 5,C 4,C 3,H 15) -1.28 -0.000253 1.53 0.25 + 87. D(C 5,C 4,C 3,C 6) 118.48 0.000481 0.20 118.68 + 88. D(C 5,C 4,C 3,C 2) -121.64 -0.001106 2.45 -119.19 + 89. D(H 18,C 5,C 4,H 16) -0.16 0.000003 -0.03 -0.18 + 90. D(H 18,C 5,C 4,C 3) 179.89 0.000028 -0.04 179.85 + 91. D(H 17,C 5,C 4,H 16) 179.83 0.000022 -0.07 179.76 + 92. D(H 17,C 5,C 4,C 3) -0.12 0.000047 -0.09 -0.21 + 93. D(C 9,C 6,C 3,C 2) 64.76 0.002285 -5.76 59.01 + 94. D(C 7,C 6,C 3,H 15) 73.30 0.001927 -6.18 67.12 + 95. D(C 7,C 6,C 3,C 4) -47.82 0.000872 -4.48 -52.30 + 96. D(C 9,C 6,C 3,C 4) -172.61 0.001042 -4.64 -177.25 + 97. D(C 7,C 6,C 3,C 2) -170.45 0.002115 -5.60 -176.05 + 98. D(C 9,C 6,C 3,H 15) -51.48 0.002097 -6.34 -57.83 + 99. D(H 20,C 7,C 6,C 9) 62.39 -0.000237 0.52 62.91 + 100. D(H 20,C 7,C 6,C 3) -58.93 0.000569 -1.20 -60.13 + 101. D(C 8,C 7,C 6,H 19) 2.40 -0.000705 0.53 2.93 + 102. D(C 8,C 7,C 6,C 9) -117.68 -0.000189 0.78 -116.90 + 103. D(C 8,C 7,C 6,C 3) 121.00 0.000618 -0.93 120.07 + 104. D(H 22,C 8,C 7,H 20) -0.09 0.000056 0.07 -0.02 + 105. D(H 22,C 8,C 7,C 6) 179.98 0.000006 -0.20 179.78 + 106. D(H 21,C 8,C 7,H 20) 179.81 0.000071 0.04 179.84 + 107. D(H 21,C 8,C 7,C 6) -0.13 0.000020 -0.23 -0.36 + 108. D(H 23,C 9,C 6,C 7) 16.04 -0.001157 4.49 20.53 + 109. D(H 23,C 9,C 6,C 3) 141.16 -0.001320 4.80 145.96 + 110. D(C 0,C 9,C 6,H 19) 78.30 -0.001226 5.22 83.52 + 111. D(C 0,C 9,C 6,C 7) -162.39 -0.001517 4.72 -157.68 + 112. D(C 0,C 9,C 6,C 3) -37.27 -0.001680 5.02 -32.25 + 113. D(H 23,C 9,C 0,H 10) -0.22 -0.000100 0.07 -0.14 + 114. D(H 23,C 9,C 0,C 1) -179.53 -0.000300 -0.51 -180.03 + 115. D(C 6,C 9,C 0,H 10) 178.20 0.000301 -0.16 178.03 + 116. D(C 6,C 9,C 0,C 1) -1.11 0.000101 -0.74 -1.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.876 %) +Internal coordinates : 0.000 s ( 1.303 %) +B/P matrices and projection : 0.002 s (51.190 %) +Hessian update/contruction : 0.000 s ( 4.784 %) +Making the step : 0.001 s (14.443 %) +Converting the step to Cartesian: 0.000 s ( 1.752 %) +Storing new data : 0.000 s ( 0.382 %) +Checking convergence : 0.000 s ( 0.517 %) +Final printing : 0.001 s (24.730 %) +Total time : 0.004 s + +Time for energy+gradient : 5.183 s +Time for complete geometry iter : 5.831 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.996753 2.277514 0.480223 + C -0.474034 2.547569 0.289279 + C -1.296768 1.298356 -0.125377 + C -0.635581 -0.044039 0.273216 + C -1.481591 -1.216705 -0.134475 + C -2.004871 -2.131329 0.702595 + C 0.800570 -0.086766 -0.351380 + C 1.511935 -1.394222 -0.109307 + C 1.955732 -2.225370 -1.069645 + C 1.588029 1.102973 0.179323 + H 1.604009 3.103158 0.893819 + H -0.591198 3.338468 -0.484437 + H -0.879089 3.004361 1.219195 + H -1.439412 1.292344 -1.228056 + H -2.317273 1.353899 0.304845 + H -0.511209 -0.061857 1.380234 + H -1.672143 -1.308716 -1.222275 + H -1.827862 -2.066340 1.790138 + H -2.619582 -2.965610 0.329655 + H 0.671128 0.023031 -1.454846 + H 1.670886 -1.665094 0.952022 + H 1.808995 -1.982294 -2.136121 + H 2.472430 -3.166426 -0.823765 + H 2.670144 0.973094 0.345140 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.883590 4.303878 0.907489 + 1 C 6.0000 0 12.011 -0.895795 4.814208 0.546659 + 2 C 6.0000 0 12.011 -2.450536 2.453538 -0.236929 + 3 C 6.0000 0 12.011 -1.201075 -0.083221 0.516303 + 4 C 6.0000 0 12.011 -2.799801 -2.299240 -0.254122 + 5 C 6.0000 0 12.011 -3.788657 -4.027629 1.327712 + 6 C 6.0000 0 12.011 1.512858 -0.163964 -0.664013 + 7 C 6.0000 0 12.011 2.857144 -2.634697 -0.206560 + 8 C 6.0000 0 12.011 3.695799 -4.205339 -2.021336 + 9 C 6.0000 0 12.011 3.000940 2.084317 0.338871 + 10 H 1.0000 0 1.008 3.031138 5.864118 1.689073 + 11 H 1.0000 0 1.008 -1.117203 6.308790 -0.915454 + 12 H 1.0000 0 1.008 -1.661237 5.677420 2.303945 + 13 H 1.0000 0 1.008 -2.720094 2.442175 -2.320690 + 14 H 1.0000 0 1.008 -4.379011 2.558499 0.576074 + 15 H 1.0000 0 1.008 -0.966044 -0.116892 2.608264 + 16 H 1.0000 0 1.008 -3.159893 -2.473115 -2.309765 + 17 H 1.0000 0 1.008 -3.454158 -3.904817 3.382871 + 18 H 1.0000 0 1.008 -4.950293 -5.604191 0.622957 + 19 H 1.0000 0 1.008 1.268247 0.043523 -2.749261 + 20 H 1.0000 0 1.008 3.157516 -3.146571 1.799061 + 21 H 1.0000 0 1.008 3.418505 -3.745993 -4.036684 + 22 H 1.0000 0 1.008 4.672216 -5.983677 -1.556689 + 23 H 1.0000 0 1.008 5.045842 1.838881 0.652220 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507515513721 0.00000000 0.00000000 + C 2 1 0 1.552212137756 114.00344431 0.00000000 + C 3 2 1 1.548569606118 113.73937352 23.26685087 + C 4 3 2 1.502361635725 111.49046560 179.21560374 + C 5 4 3 1.345751575250 125.49703189 240.71902026 + C 4 3 2 1.566676847041 108.20503511 303.75764754 + C 7 4 3 1.508005562721 113.08352109 183.94515948 + C 8 7 4 1.345366824791 125.21523456 120.17073767 + C 1 2 3 1.348960946774 123.73578617 7.06997042 + H 1 2 3 1.105219307305 116.72015378 187.21751609 + H 2 1 3 1.112603090317 108.55190416 237.92246721 + H 2 1 3 1.112417341894 108.84013354 124.69724667 + H 3 2 1 1.111883429597 109.71118507 262.47615267 + H 3 2 1 1.108876660498 110.11109810 146.80587356 + H 4 3 2 1.114125355559 108.49845163 59.58621730 + H 5 4 3 1.108189621998 115.34128934 60.75013122 + H 6 5 4 1.103769087118 120.69660069 359.79086829 + H 6 5 4 1.101353230167 121.41489890 179.84819246 + H 7 4 3 1.116444272225 106.56344397 301.68258406 + H 8 7 4 1.106822396924 115.71244548 299.97204632 + H 9 8 7 1.103625677792 120.65422786 359.64103789 + H 9 8 7 1.101371863715 121.55106767 179.77769472 + H 10 1 2 1.102423728159 119.95196682 180.05305031 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.848791463571 0.00000000 0.00000000 + C 2 1 0 2.933255842107 114.00344431 0.00000000 + C 3 2 1 2.926372454877 113.73937352 23.26685087 + C 4 3 2 2.839052045630 111.49046560 179.21560374 + C 5 4 3 2.543101921516 125.49703189 240.71902026 + C 4 3 2 2.960590181262 108.20503511 303.75764754 + C 7 4 3 2.849717521973 113.08352109 183.94515948 + C 8 7 4 2.542374848518 125.21523456 120.17073767 + C 1 2 3 2.549166754758 123.73578617 7.06997042 + H 1 2 3 2.088561808728 116.72015378 187.21751609 + H 2 1 3 2.102515136454 108.55190416 237.92246721 + H 2 1 3 2.102164122805 108.84013354 124.69724667 + H 3 2 1 2.101155174783 109.71118507 262.47615267 + H 3 2 1 2.095473204638 110.11109810 146.80587356 + H 4 3 2 2.105391800863 108.49845163 59.58621730 + H 5 4 3 2.094174890029 115.34128934 60.75013122 + H 6 5 4 2.085821289741 120.69660069 359.79086829 + H 6 5 4 2.081255981724 121.41489890 179.84819246 + H 7 4 3 2.109773918291 106.56344397 301.68258406 + H 8 7 4 2.091591209077 115.71244548 299.97204632 + H 9 8 7 2.085550285390 120.65422786 359.64103789 + H 9 8 7 2.081291194028 121.55106767 179.77769472 + H 10 1 2 2.083278929757 119.95196682 180.05305031 + + + + ************************************************************ + * 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 ... 4834 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12087 + la=0 lb=0: 1598 shell pairs + la=1 lb=0: 1817 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 527 shell pairs + la=2 lb=1: 305 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.79 + MB left = 4086.21 + 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= 505.194577031232 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.677e-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 ... 104620 +Total number of batches ... 1644 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6013611254774673 0.00e+00 1.13e-03 7.93e-03 3.12e-02 0.700 0.1 + 2 -388.6044673686809006 -3.11e-03 1.03e-03 7.67e-03 2.41e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6068565322194104 -2.39e-03 8.06e-04 6.04e-03 1.75e-02 0.700 0.1 + 4 -388.6085529200320821 -1.70e-03 1.99e-03 1.49e-02 1.24e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6125307534005628 -3.98e-03 8.27e-05 6.56e-04 3.74e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6125333439439942 -2.59e-06 7.82e-05 6.53e-04 9.91e-05 0.1 + 7 -388.6125334442691042 -1.00e-07 5.41e-05 3.87e-04 2.17e-04 0.1 + 8 -388.6125338055804264 -3.61e-07 4.62e-05 4.16e-04 1.17e-04 0.1 + 9 -388.6125341106243809 -3.05e-07 1.26e-05 9.38e-05 1.60e-05 0.1 + 10 -388.6125341196920431 -9.07e-09 8.00e-06 5.07e-05 1.86e-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 : -388.61253414514948 Eh -10574.68466 eV + +Components: +Nuclear Repulsion : 505.19457703123186 Eh 13747.04333 eV +Electronic Energy : -893.80711117638134 Eh -24321.72799 eV +One Electron Energy: -1524.64575198916305 Eh -41487.72011 eV +Two Electron Energy: 630.83864081278170 Eh 17165.99212 eV + +Virial components: +Potential Energy : -772.40928324106471 Eh -21018.32515 eV +Kinetic Energy : 383.79674909591523 Eh 10443.64049 eV +Virial Ratio : 2.01254774841261 + +DFT components: +N(Alpha) : 37.000071450671 electrons +N(Beta) : 37.000071450671 electrons +N(Total) : 74.000142901341 electrons +E(X) : -56.293255500941 Eh +E(C) : -2.425562736094 Eh +E(XC) : -58.718818237035 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.0677e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0681e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.9997e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.7396e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8606e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8743e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024650846 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.637184991296 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000238123 0.000477188 0.000122508 + 2 C : -0.000141279 0.000477709 0.000052094 + 3 C : -0.000363375 0.000311578 -0.000086845 + 4 C : -0.000218150 -0.000011944 0.000073689 + 5 C : -0.000513454 -0.000305201 -0.000025349 + 6 C : -0.000466351 -0.000421748 0.000197350 + 7 C : 0.000238675 -0.000028272 -0.000109766 + 8 C : 0.000478904 -0.000347110 -0.000034701 + 9 C : 0.000417855 -0.000426038 -0.000252878 + 10 C : 0.000445858 0.000277364 0.000079071 + 11 H : 0.000071651 0.000100285 0.000038757 + 12 H : -0.000035178 0.000123114 -0.000013915 + 13 H : -0.000040282 0.000118210 0.000043451 + 14 H : -0.000112750 0.000084447 -0.000070517 + 15 H : -0.000126400 0.000089473 0.000006707 + 16 H : -0.000063147 -0.000024409 0.000066114 + 17 H : -0.000140385 -0.000089096 -0.000052866 + 18 H : -0.000090653 -0.000098059 0.000070101 + 19 H : -0.000065272 -0.000073741 0.000017323 + 20 H : 0.000076523 -0.000023047 -0.000080460 + 21 H : 0.000130702 -0.000109347 0.000040170 + 22 H : 0.000081448 -0.000093971 -0.000082447 + 23 H : 0.000056923 -0.000076326 -0.000026793 + 24 H : 0.000140013 0.000068942 0.000029202 + +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 ... 0.0017399007 +RMS gradient ... 0.0002050493 +MAX gradient ... 0.0005134535 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000595604 0.000438505 -0.000005490 + 2 C : -0.000966243 0.004255213 0.000164193 + 3 C : -0.002088017 -0.000855962 -0.000231328 + 4 C : -0.001057531 -0.003272360 -0.000534856 + 5 C : 0.000016776 0.000738886 0.000951533 + 6 C : -0.001196072 -0.002814800 0.001743374 + 7 C : 0.000916505 0.000826353 -0.000832967 + 8 C : 0.000223691 0.000477816 -0.000861810 + 9 C : 0.001339679 -0.002655599 -0.001913910 + 10 C : 0.002965311 -0.000482211 0.000639839 + 11 H : 0.000079921 0.000617467 0.001137392 + 12 H : 0.000695471 -0.000958999 -0.000342372 + 13 H : 0.000253356 0.000766464 -0.000748330 + 14 H : -0.000644055 0.000227036 0.000208195 + 15 H : -0.000154975 0.000248204 -0.000615229 + 16 H : -0.000026469 0.000458423 0.000376988 + 17 H : -0.000032482 0.000315895 -0.000619309 + 18 H : 0.000639844 0.000993165 0.000297477 + 19 H : -0.000077266 0.000008966 -0.000893578 + 20 H : -0.000908545 0.000007486 0.000198414 + 21 H : 0.000065185 -0.000345219 0.000073612 + 22 H : -0.000515692 0.001004042 0.000062275 + 23 H : 0.000105359 -0.000198437 0.000669786 + 24 H : -0.000229354 0.000199665 0.001076104 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001198079 -0.0003490436 0.0000319779 + +Norm of the Cartesian gradient ... 0.0094040103 +RMS gradient ... 0.0011082732 +MAX gradient ... 0.0042552135 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.702 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.7%) +RI-J Coulomb gradient .... 0.144 sec ( 20.4%) +XC gradient .... 0.499 sec ( 71.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.637184991 Eh +Current gradient norm .... 0.009404010 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 .... 0.919792309 +Lowest eigenvalues of augmented Hessian: + -0.001983588 0.009592872 0.014640298 0.016893372 0.019575488 +Length of the computed step .... 0.426624071 +The final length of the internal step .... 0.426624071 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0396110506 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1249214230 RMS(Int)= 1.1578410256 + Iter 5: RMS(Cart)= 0.0000006094 RMS(Int)= 0.0000004246 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001172308 +Previously predicted energy change .... -0.002039731 +Actually observed energy change .... -0.002548874 +Ratio of predicted to observed change .... 1.249612701 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0025488740 0.0000050000 NO + RMS gradient 0.0008991829 0.0001000000 NO + MAX gradient 0.0033425277 0.0003000000 NO + RMS step 0.0396110506 0.0020000000 NO + MAX step 0.1072450184 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0074 Max(Angles) 1.51 + Max(Dihed) 6.14 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) 1.5075 0.001668 -0.0041 1.5034 + 2. B(C 2,C 1) 1.5522 0.003343 -0.0048 1.5474 + 3. B(C 3,C 2) 1.5486 0.003176 -0.0063 1.5422 + 4. B(C 4,C 3) 1.5024 0.000546 -0.0005 1.5018 + 5. B(C 5,C 4) 1.3458 0.002200 -0.0026 1.3432 + 6. B(C 6,C 3) 1.5667 0.003307 -0.0074 1.5593 + 7. B(C 7,C 6) 1.5080 0.001743 0.0007 1.5087 + 8. B(C 8,C 7) 1.3454 0.002298 -0.0027 1.3427 + 9. B(C 9,C 6) 1.5222 0.002935 -0.0044 1.5179 + 10. B(C 9,C 0) 1.3490 0.002009 -0.0014 1.3475 + 11. B(H 10,C 0) 1.1052 0.000930 -0.0008 1.1044 + 12. B(H 11,C 1) 1.1126 -0.000516 0.0005 1.1131 + 13. B(H 12,C 1) 1.1124 -0.000404 0.0015 1.1140 + 14. B(H 13,C 2) 1.1119 -0.000127 0.0005 1.1124 + 15. B(H 14,C 2) 1.1089 -0.000083 0.0002 1.1091 + 16. B(H 15,C 3) 1.1141 0.000366 0.0010 1.1151 + 17. B(H 16,C 4) 1.1082 0.000583 0.0000 1.1082 + 18. B(H 17,C 5) 1.1038 0.000460 0.0001 1.1039 + 19. B(H 18,C 5) 1.1014 0.000336 -0.0000 1.1013 + 20. B(H 19,C 6) 1.1164 -0.000088 0.0013 1.1177 + 21. B(H 20,C 7) 1.1068 0.000162 -0.0001 1.1068 + 22. B(H 21,C 8) 1.1036 0.000233 -0.0001 1.1035 + 23. B(H 22,C 8) 1.1014 0.000367 0.0002 1.1016 + 24. B(H 23,C 9) 1.1024 -0.000087 0.0003 1.1027 + 25. A(C 1,C 0,H 10) 116.72 -0.000504 0.01 116.73 + 26. A(C 9,C 0,H 10) 119.54 0.000211 -0.24 119.30 + 27. A(C 1,C 0,C 9) 123.74 0.000293 0.23 123.97 + 28. A(C 2,C 1,H 12) 111.15 0.000426 0.38 111.53 + 29. A(C 0,C 1,H 12) 108.84 -0.000223 -0.25 108.59 + 30. A(H 11,C 1,H 12) 104.54 -0.000137 -0.72 103.82 + 31. A(C 2,C 1,H 11) 109.30 0.000326 -0.19 109.11 + 32. A(C 0,C 1,H 11) 108.55 -0.000161 0.83 109.38 + 33. A(C 0,C 1,C 2) 114.00 -0.000235 -0.09 113.92 + 34. A(H 13,C 2,H 14) 105.48 -0.000415 -0.09 105.39 + 35. A(C 3,C 2,H 14) 109.66 0.000630 -0.11 109.56 + 36. A(C 1,C 2,H 14) 110.11 -0.000385 -0.69 109.42 + 37. A(C 1,C 2,C 3) 113.74 0.000407 0.39 114.13 + 38. A(C 1,C 2,H 13) 109.71 0.000050 -0.20 109.51 + 39. A(C 3,C 2,H 13) 107.78 -0.000347 0.66 108.44 + 40. A(C 6,C 3,H 15) 107.06 -0.000110 -0.07 106.99 + 41. A(C 4,C 3,H 15) 108.66 -0.000499 -0.47 108.19 + 42. A(C 4,C 3,C 6) 112.75 0.000815 -0.58 112.18 + 43. A(C 2,C 3,C 4) 111.49 0.000328 -0.32 111.17 + 44. A(C 2,C 3,C 6) 108.21 -0.000832 1.47 109.67 + 45. A(C 2,C 3,H 15) 108.50 0.000275 -0.02 108.47 + 46. A(C 5,C 4,H 16) 119.16 0.000274 -0.40 118.76 + 47. A(C 3,C 4,H 16) 115.34 -0.000442 -0.09 115.25 + 48. A(C 3,C 4,C 5) 125.50 0.000169 0.49 125.99 + 49. A(C 4,C 5,H 18) 121.41 -0.000356 0.59 122.00 + 50. A(C 4,C 5,H 17) 120.70 -0.001002 0.82 121.51 + 51. A(H 17,C 5,H 18) 117.89 0.001358 -1.40 116.48 + 52. A(C 3,C 6,C 7) 113.08 0.000650 -0.76 112.32 + 53. A(C 7,C 6,C 9) 112.19 -0.000041 -0.78 111.41 + 54. A(C 3,C 6,C 9) 108.29 -0.000078 1.51 109.81 + 55. A(C 9,C 6,H 19) 109.13 0.000330 0.10 109.23 + 56. A(C 7,C 6,H 19) 107.37 -0.000376 0.02 107.40 + 57. A(C 3,C 6,H 19) 106.56 -0.000512 -0.07 106.50 + 58. A(C 8,C 7,H 20) 119.07 -0.000399 0.09 119.17 + 59. A(C 6,C 7,H 20) 115.71 0.000231 -0.44 115.27 + 60. A(C 6,C 7,C 8) 125.22 0.000169 0.34 125.56 + 61. A(H 21,C 8,H 22) 117.79 0.001185 -1.28 116.51 + 62. A(C 7,C 8,H 22) 121.55 -0.000062 0.20 121.75 + 63. A(C 7,C 8,H 21) 120.65 -0.001123 1.09 121.74 + 64. A(C 0,C 9,C 6) 122.11 -0.000069 1.21 123.32 + 65. A(C 6,C 9,H 23) 117.91 0.000562 -0.99 116.93 + 66. A(C 0,C 9,H 23) 119.95 -0.000488 -0.22 119.73 + 67. D(H 11,C 1,C 0,C 9) -115.01 0.000761 -5.01 -120.02 + 68. D(H 12,C 1,C 0,C 9) 131.77 0.001119 -4.46 127.31 + 69. D(H 11,C 1,C 0,H 10) 65.14 0.000637 -5.51 59.63 + 70. D(C 2,C 1,C 0,H 10) -172.78 0.000779 -5.19 -177.98 + 71. D(C 2,C 1,C 0,C 9) 7.07 0.000903 -4.70 2.37 + 72. D(C 3,C 2,C 1,H 11) 144.93 -0.000720 5.08 150.01 + 73. D(H 13,C 2,C 1,H 12) 139.02 -0.000319 3.34 142.37 + 74. D(H 13,C 2,C 1,H 11) 24.14 -0.000586 4.12 28.26 + 75. D(H 13,C 2,C 1,C 0) -97.52 -0.000457 3.24 -94.28 + 76. D(C 3,C 2,C 1,C 0) 23.27 -0.000591 4.20 27.47 + 77. D(C 3,C 2,C 1,H 12) -100.19 -0.000453 4.30 -95.88 + 78. D(C 6,C 3,C 2,C 1) -56.24 0.000187 0.16 -56.09 + 79. D(C 4,C 3,C 2,H 14) 55.43 -0.000753 0.69 56.12 + 80. D(C 4,C 3,C 2,H 13) -58.92 -0.000400 0.49 -58.42 + 81. D(C 6,C 3,C 2,H 14) 179.98 -0.000086 0.82 180.80 + 82. D(C 6,C 3,C 2,H 13) 65.63 0.000267 0.63 66.25 + 83. D(C 4,C 3,C 2,C 1) 179.22 -0.000479 0.02 179.24 + 84. D(H 16,C 4,C 3,C 6) -61.20 -0.000027 0.60 -60.60 + 85. D(H 16,C 4,C 3,C 2) 60.75 -0.000278 1.95 62.70 + 86. D(C 5,C 4,C 3,H 15) 0.25 -0.000156 1.64 1.89 + 87. D(C 5,C 4,C 3,C 6) 118.77 -0.000124 0.84 119.61 + 88. D(C 5,C 4,C 3,C 2) -119.28 -0.000375 2.19 -117.09 + 89. D(H 18,C 5,C 4,H 16) -0.18 -0.000031 0.06 -0.12 + 90. D(H 18,C 5,C 4,C 3) 179.85 0.000068 -0.19 179.66 + 91. D(H 17,C 5,C 4,H 16) 179.76 0.000003 -0.02 179.74 + 92. D(H 17,C 5,C 4,C 3) -0.21 0.000103 -0.27 -0.48 + 93. D(C 9,C 6,C 3,C 2) 58.97 0.000411 -5.14 53.83 + 94. D(C 7,C 6,C 3,H 15) 67.18 0.000916 -6.14 61.04 + 95. D(C 7,C 6,C 3,C 4) -52.27 0.001123 -5.15 -57.42 + 96. D(C 9,C 6,C 3,C 4) -177.25 0.000779 -4.81 -182.06 + 97. D(C 7,C 6,C 3,C 2) -176.05 0.000755 -5.48 -181.53 + 98. D(C 9,C 6,C 3,H 15) -57.80 0.000571 -5.81 -63.60 + 99. D(H 20,C 7,C 6,C 9) 62.81 0.000221 0.10 62.92 + 100. D(H 20,C 7,C 6,C 3) -60.03 -0.000138 -0.77 -60.80 + 101. D(C 8,C 7,C 6,H 19) 2.91 0.000219 0.10 3.01 + 102. D(C 8,C 7,C 6,C 9) -116.99 0.000081 0.44 -116.54 + 103. D(C 8,C 7,C 6,C 3) 120.17 -0.000279 -0.43 119.74 + 104. D(H 22,C 8,C 7,H 20) -0.02 -0.000062 0.13 0.11 + 105. D(H 22,C 8,C 7,C 6) 179.78 0.000083 -0.22 179.56 + 106. D(H 21,C 8,C 7,H 20) 179.85 -0.000051 0.09 179.93 + 107. D(H 21,C 8,C 7,C 6) -0.36 0.000095 -0.26 -0.62 + 108. D(H 23,C 9,C 6,C 7) 20.56 -0.001494 5.84 26.40 + 109. D(H 23,C 9,C 6,C 3) 146.07 -0.000744 5.49 151.55 + 110. D(C 0,C 9,C 6,H 19) 83.53 -0.001373 6.00 89.53 + 111. D(C 0,C 9,C 6,C 7) -157.60 -0.001650 5.59 -152.01 + 112. D(C 0,C 9,C 6,C 3) -32.09 -0.000900 5.24 -26.86 + 113. D(H 23,C 9,C 0,H 10) -0.10 -0.000153 -0.11 -0.20 + 114. D(H 23,C 9,C 0,C 1) -179.95 -0.000279 -0.62 -180.56 + 115. D(C 6,C 9,C 0,H 10) 178.02 0.000025 0.13 178.15 + 116. D(C 6,C 9,C 0,C 1) -1.82 -0.000101 -0.38 -2.21 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.406 %) +Internal coordinates : 0.000 s ( 0.345 %) +B/P matrices and projection : 0.001 s (16.264 %) +Hessian update/contruction : 0.000 s ( 4.629 %) +Making the step : 0.001 s (12.528 %) +Converting the step to Cartesian: 0.000 s ( 1.543 %) +Storing new data : 0.000 s ( 0.365 %) +Checking convergence : 0.000 s ( 0.386 %) +Final printing : 0.003 s (63.533 %) +Total time : 0.005 s + +Time for energy+gradient : 4.850 s +Time for complete geometry iter : 5.484 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.006190 2.292822 0.416891 + C -0.476313 2.539350 0.363700 + C -1.297950 1.304766 -0.078945 + C -0.629788 -0.044975 0.253537 + C -1.484618 -1.198843 -0.186181 + C -2.031055 -2.127061 0.616276 + C 0.794766 -0.089839 -0.377314 + C 1.526077 -1.370936 -0.060995 + C 1.974322 -2.257594 -0.964194 + C 1.585202 1.127182 0.067007 + H 1.638632 3.130532 0.760314 + H -0.686024 3.385284 -0.328765 + H -0.810311 2.919255 1.356182 + H -1.474433 1.350440 -1.176300 + H -2.305565 1.345004 0.382666 + H -0.498398 -0.111755 1.358849 + H -1.667096 -1.263190 -1.277395 + H -1.875374 -2.109007 1.708990 + H -2.654064 -2.945385 0.222385 + H 0.652285 -0.051664 -1.485234 + H 1.699446 -1.562731 1.015152 + H 1.823991 -2.109368 -2.047360 + H 2.508788 -3.172397 -0.662602 + H 2.681289 1.020111 0.123337 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.901423 4.332806 0.787809 + 1 C 6.0000 0 12.011 -0.900102 4.798677 0.687293 + 2 C 6.0000 0 12.011 -2.452769 2.465651 -0.149184 + 3 C 6.0000 0 12.011 -1.190126 -0.084991 0.479116 + 4 C 6.0000 0 12.011 -2.805521 -2.265485 -0.351832 + 5 C 6.0000 0 12.011 -3.838138 -4.019564 1.164593 + 6 C 6.0000 0 12.011 1.501890 -0.169772 -0.713019 + 7 C 6.0000 0 12.011 2.883868 -2.590694 -0.115263 + 8 C 6.0000 0 12.011 3.730928 -4.266234 -1.822063 + 9 C 6.0000 0 12.011 2.995598 2.130066 0.126625 + 10 H 1.0000 0 1.008 3.096566 5.915848 1.436786 + 11 H 1.0000 0 1.008 -1.296398 6.397261 -0.621277 + 12 H 1.0000 0 1.008 -1.531266 5.516592 2.562813 + 13 H 1.0000 0 1.008 -2.786275 2.551961 -2.222885 + 14 H 1.0000 0 1.008 -4.356887 2.541690 0.723133 + 15 H 1.0000 0 1.008 -0.941835 -0.211187 2.567852 + 16 H 1.0000 0 1.008 -3.150354 -2.387083 -2.413926 + 17 H 1.0000 0 1.008 -3.543943 -3.985446 3.229522 + 18 H 1.0000 0 1.008 -5.015455 -5.565971 0.420246 + 19 H 1.0000 0 1.008 1.232639 -0.097631 -2.806686 + 20 H 1.0000 0 1.008 3.211488 -2.953133 1.918360 + 21 H 1.0000 0 1.008 3.446844 -3.986127 -3.868951 + 22 H 1.0000 0 1.008 4.740922 -5.994961 -1.252137 + 23 H 1.0000 0 1.008 5.066901 1.927731 0.233073 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503801957708 0.00000000 0.00000000 + C 2 1 0 1.547649637851 113.74803129 0.00000000 + C 3 2 1 1.542331407183 113.98255733 27.49307857 + C 4 3 2 1.501831448547 111.26422300 179.29995646 + C 5 4 3 1.343175823951 125.98605329 242.83998111 + C 4 3 2 1.558633290508 109.50488620 304.04928195 + C 7 4 3 1.508669542737 112.49609563 178.44760685 + C 8 7 4 1.342704041728 125.55815421 119.83055018 + C 1 2 3 1.347735005468 123.78917191 2.36553769 + H 1 2 3 1.104391925154 116.82064975 182.03246600 + H 2 1 3 1.113144805608 109.40929649 237.63695904 + H 2 1 3 1.113958128523 108.66161939 124.93153113 + H 3 2 1 1.112394667575 109.48853574 265.76808119 + H 3 2 1 1.109050161929 109.53306723 150.69466548 + H 4 3 2 1.115094898067 108.48970067 60.46227710 + H 5 4 3 1.108235269876 115.25338820 62.62907371 + H 6 5 4 1.103895772299 121.51386434 359.51854002 + H 6 5 4 1.101337301278 122.00153614 179.66195420 + H 7 4 3 1.117696887400 106.48183381 295.80926873 + H 8 7 4 1.106767546833 115.27419967 299.29129625 + H 9 8 7 1.103548355180 121.74059252 359.37616465 + H 9 8 7 1.101578859300 121.74864616 179.55471034 + H 10 1 2 1.102743125147 119.85066313 179.48905947 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841773859723 0.00000000 0.00000000 + C 2 1 0 2.924633966800 113.74803129 0.00000000 + C 3 2 1 2.914583967320 113.98255733 27.49307857 + C 4 3 2 2.838050137065 111.26422300 179.29995646 + C 5 4 3 2.538234456972 125.98605329 242.83998111 + C 4 3 2 2.945390062272 109.50488620 304.04928195 + C 7 4 3 2.850972262362 112.49609563 178.44760685 + C 8 7 4 2.537342917775 125.55815421 119.83055018 + C 1 2 3 2.546850061434 123.78917191 2.36553769 + H 1 2 3 2.086998283055 116.82064975 182.03246600 + H 2 1 3 2.103538829997 109.40929649 237.63695904 + H 2 1 3 2.105075787564 108.66161939 124.93153113 + H 3 2 1 2.102121274551 109.48853574 265.76808119 + H 3 2 1 2.095801074828 109.53306723 150.69466548 + H 4 3 2 2.107223970680 108.48970067 60.46227710 + H 5 4 3 2.094261152019 115.25338820 62.62907371 + H 6 5 4 2.086060690039 121.51386434 359.51854002 + H 6 5 4 2.081225880487 122.00153614 179.66195420 + H 7 4 3 2.112141017923 106.48183381 295.80926873 + H 8 7 4 2.091487557426 115.27419967 299.29129625 + H 9 8 7 2.085404166829 121.74059252 359.37616465 + H 9 8 7 2.081682358994 121.74864616 179.55471034 + H 10 1 2 2.083882502593 119.85066313 179.48905947 + + + + ************************************************************ + * 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 ... 4833 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12080 + la=0 lb=0: 1598 shell pairs + la=1 lb=0: 1816 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 524 shell pairs + la=2 lb=1: 308 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.79 + MB left = 4086.21 + 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= 505.558416180806 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.633e-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 ... 104627 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6020299535759364 0.00e+00 1.15e-03 8.97e-03 3.11e-02 0.700 0.1 + 2 -388.6053519078589602 -3.32e-03 1.06e-03 8.68e-03 2.44e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6079168889374955 -2.56e-03 8.34e-04 6.84e-03 1.80e-02 0.700 0.1 + 4 -388.6097403986886434 -1.82e-03 2.06e-03 1.69e-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 -388.6140182429145966 -4.28e-03 9.16e-05 7.84e-04 4.25e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6140214137207636 -3.17e-06 8.63e-05 7.43e-04 1.34e-04 0.1 + 7 -388.6140216263551679 -2.13e-07 6.07e-05 4.31e-04 2.22e-04 0.1 + 8 -388.6140219528938928 -3.27e-07 5.19e-05 4.63e-04 1.39e-04 0.1 + 9 -388.6140223687384037 -4.16e-07 1.45e-05 1.30e-04 1.96e-05 0.1 + 10 -388.6140223756482897 -6.91e-09 9.49e-06 7.32e-05 1.91e-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 : -388.61402241076001 Eh -10574.72516 eV + +Components: +Nuclear Repulsion : 505.55841618080586 Eh 13756.94389 eV +Electronic Energy : -894.17243859156588 Eh -24331.66905 eV +One Electron Energy: -1525.35603275292965 Eh -41507.04783 eV +Two Electron Energy: 631.18359416136377 Eh 17175.37878 eV + +Virial components: +Potential Energy : -772.45245381460313 Eh -21019.49988 eV +Kinetic Energy : 383.83843140384312 Eh 10444.77472 eV +Virial Ratio : 2.01244166976572 + +DFT components: +N(Alpha) : 37.000103744921 electrons +N(Beta) : 37.000103744921 electrons +N(Total) : 74.000207489843 electrons +E(X) : -56.303655848194 Eh +E(C) : -2.426328448114 Eh +E(XC) : -58.729984296309 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.9099e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.3191e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.4945e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.2530e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9102e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8907e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024659508 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.638681918802 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000239276 0.000484275 0.000105813 + 2 C : -0.000143238 0.000477003 0.000077795 + 3 C : -0.000364145 0.000313996 -0.000065342 + 4 C : -0.000216886 -0.000013891 0.000069699 + 5 C : -0.000512790 -0.000298925 -0.000043484 + 6 C : -0.000473850 -0.000424019 0.000177811 + 7 C : 0.000237212 -0.000031479 -0.000118164 + 8 C : 0.000479910 -0.000342067 -0.000013439 + 9 C : 0.000425556 -0.000437854 -0.000223531 + 10 C : 0.000444622 0.000283503 0.000038345 + 11 H : 0.000072613 0.000101082 0.000032823 + 12 H : -0.000036887 0.000119985 -0.000007032 + 13 H : -0.000038214 0.000117256 0.000051501 + 14 H : -0.000111859 0.000085742 -0.000064713 + 15 H : -0.000124725 0.000089768 0.000013532 + 16 H : -0.000063831 -0.000028325 0.000065925 + 17 H : -0.000138358 -0.000087115 -0.000058382 + 18 H : -0.000091992 -0.000099378 0.000066286 + 19 H : -0.000066048 -0.000073943 0.000014393 + 20 H : 0.000074488 -0.000025015 -0.000084218 + 21 H : 0.000129670 -0.000107315 0.000048280 + 22 H : 0.000082654 -0.000097799 -0.000076745 + 23 H : 0.000057988 -0.000078104 -0.000021595 + 24 H : 0.000138835 0.000072618 0.000014441 + +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 ... 0.0017398077 +RMS gradient ... 0.0002050383 +MAX gradient ... 0.0005127902 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000372859 -0.000628930 0.001033291 + 2 C : 0.000179832 0.002614812 -0.000355670 + 3 C : 0.000216374 -0.003880768 -0.000033111 + 4 C : -0.000677243 -0.000676039 -0.004337844 + 5 C : 0.000305308 0.000582115 0.002968005 + 6 C : 0.000247307 0.000160038 -0.001574764 + 7 C : 0.001436283 0.001554511 0.002462300 + 8 C : 0.000851705 -0.001128272 -0.001860986 + 9 C : -0.000436101 0.000812722 0.000705535 + 10 C : 0.000581599 -0.000023661 -0.000104936 + 11 H : -0.000103678 0.000274149 0.000681942 + 12 H : -0.000556755 -0.000399186 -0.000057348 + 13 H : 0.000506400 0.001818944 -0.000715197 + 14 H : -0.001269104 0.000804012 0.000238989 + 15 H : 0.000077376 0.000979083 -0.000105451 + 16 H : -0.000010319 -0.000531327 0.000416150 + 17 H : -0.000117309 -0.000009086 -0.000406600 + 18 H : -0.000363183 -0.000462571 0.000331971 + 19 H : -0.000128187 -0.000363161 0.000672435 + 20 H : -0.001547292 -0.000349820 -0.000069729 + 21 H : -0.000021969 0.000007126 0.000111349 + 22 H : 0.000372830 -0.000688788 -0.000255267 + 23 H : 0.000162163 -0.000279614 -0.000457117 + 24 H : -0.000078897 -0.000186290 0.000712050 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002436665 -0.0001168649 -0.0000764211 + +Norm of the Cartesian gradient ... 0.0093329970 +RMS gradient ... 0.0010999042 +MAX gradient ... 0.0043378442 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.749 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 6.4%) +RI-J Coulomb gradient .... 0.166 sec ( 22.2%) +XC gradient .... 0.500 sec ( 66.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.638681919 Eh +Current gradient norm .... 0.009332997 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 .... 0.896932496 +Lowest eigenvalues of augmented Hessian: + -0.001483964 0.005236515 0.014657572 0.016894355 0.021085681 +Length of the computed step .... 0.492977455 +The final length of the internal step .... 0.492977455 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0457718076 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1289153121 RMS(Int)= 0.5751594972 + Iter 5: RMS(Cart)= 0.0000011926 RMS(Int)= 0.0000007843 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000922303 +Previously predicted energy change .... -0.001172308 +Actually observed energy change .... -0.001496928 +Ratio of predicted to observed change .... 1.276905828 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0014969275 0.0000050000 NO + RMS gradient 0.0006352735 0.0001000000 NO + MAX gradient 0.0027221647 0.0003000000 NO + RMS step 0.0457718076 0.0020000000 NO + MAX step 0.1195528590 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0081 Max(Angles) 1.17 + Max(Dihed) 6.85 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) 1.5038 0.000593 -0.0032 1.5006 + 2. B(C 2,C 1) 1.5476 0.002722 -0.0081 1.5395 + 3. B(C 3,C 2) 1.5423 0.000812 -0.0056 1.5368 + 4. B(C 4,C 3) 1.5018 -0.000486 0.0007 1.5026 + 5. B(C 5,C 4) 1.3432 0.000224 -0.0017 1.3414 + 6. B(C 6,C 3) 1.5586 0.000564 -0.0057 1.5530 + 7. B(C 7,C 6) 1.5087 0.001168 -0.0006 1.5080 + 8. B(C 8,C 7) 1.3427 0.000139 -0.0017 1.3410 + 9. B(C 9,C 6) 1.5177 0.000864 -0.0031 1.5146 + 10. B(C 9,C 0) 1.3477 0.000724 -0.0008 1.3469 + 11. B(H 10,C 0) 1.1044 0.000360 -0.0009 1.1035 + 12. B(H 11,C 1) 1.1131 -0.000161 0.0005 1.1136 + 13. B(H 12,C 1) 1.1140 -0.000171 0.0014 1.1153 + 14. B(H 13,C 2) 1.1124 -0.000001 0.0004 1.1128 + 15. B(H 14,C 2) 1.1091 -0.000078 0.0003 1.1093 + 16. B(H 15,C 3) 1.1151 0.000444 0.0000 1.1151 + 17. B(H 16,C 4) 1.1082 0.000418 -0.0006 1.1077 + 18. B(H 17,C 5) 1.1039 0.000274 -0.0002 1.1037 + 19. B(H 18,C 5) 1.1013 0.000100 -0.0001 1.1013 + 20. B(H 19,C 6) 1.1177 0.000255 0.0003 1.1180 + 21. B(H 20,C 7) 1.1068 0.000104 -0.0002 1.1066 + 22. B(H 21,C 8) 1.1035 0.000106 -0.0002 1.1034 + 23. B(H 22,C 8) 1.1016 0.000186 -0.0001 1.1015 + 24. B(H 23,C 9) 1.1027 -0.000025 0.0003 1.1030 + 25. A(C 1,C 0,H 10) 116.82 -0.000407 0.09 116.91 + 26. A(C 9,C 0,H 10) 119.39 0.000262 -0.24 119.15 + 27. A(C 1,C 0,C 9) 123.79 0.000145 0.15 123.94 + 28. A(C 2,C 1,H 12) 111.57 0.001473 -0.06 111.52 + 29. A(C 0,C 1,H 12) 108.66 -0.000730 0.13 108.79 + 30. A(H 11,C 1,H 12) 103.80 -0.000889 -0.17 103.64 + 31. A(C 2,C 1,H 11) 109.16 -0.000143 -0.00 109.16 + 32. A(C 0,C 1,H 11) 109.41 0.001084 0.30 109.71 + 33. A(C 0,C 1,C 2) 113.75 -0.000785 -0.18 113.57 + 34. A(H 13,C 2,H 14) 105.36 -0.000537 0.07 105.43 + 35. A(C 3,C 2,H 14) 109.61 0.001063 -0.23 109.38 + 36. A(C 1,C 2,H 14) 109.53 -0.001090 -0.12 109.41 + 37. A(C 1,C 2,C 3) 113.98 0.000745 -0.20 113.78 + 38. A(C 1,C 2,H 13) 109.49 -0.000439 -0.02 109.47 + 39. A(C 3,C 2,H 13) 108.50 0.000166 0.48 108.98 + 40. A(C 6,C 3,H 15) 106.96 -0.000199 0.09 107.05 + 41. A(C 4,C 3,H 15) 108.14 -0.000823 -0.06 108.07 + 42. A(C 4,C 3,C 6) 112.31 0.000752 -0.66 111.65 + 43. A(C 2,C 3,C 4) 111.26 0.000244 -0.31 110.95 + 44. A(C 2,C 3,C 6) 109.50 -0.000328 1.03 110.54 + 45. A(C 2,C 3,H 15) 108.49 0.000321 -0.11 108.38 + 46. A(C 5,C 4,H 16) 118.76 -0.000612 -0.18 118.58 + 47. A(C 3,C 4,H 16) 115.25 -0.000575 0.03 115.28 + 48. A(C 3,C 4,C 5) 125.99 0.001188 0.15 126.13 + 49. A(C 4,C 5,H 18) 122.00 0.000646 0.28 122.28 + 50. A(C 4,C 5,H 17) 121.51 0.000317 0.50 122.01 + 51. A(H 17,C 5,H 18) 116.48 -0.000963 -0.78 115.71 + 52. A(C 3,C 6,C 7) 112.50 0.000691 -0.85 111.64 + 53. A(C 7,C 6,C 9) 111.54 -0.000118 -0.72 110.82 + 54. A(C 3,C 6,C 9) 109.54 0.000092 1.17 110.71 + 55. A(C 9,C 6,H 19) 109.22 0.000868 -0.17 109.05 + 56. A(C 7,C 6,H 19) 107.38 -0.000431 0.10 107.47 + 57. A(C 3,C 6,H 19) 106.48 -0.001140 0.52 107.00 + 58. A(C 8,C 7,H 20) 119.17 -0.000276 0.11 119.27 + 59. A(C 6,C 7,H 20) 115.27 -0.000367 -0.26 115.01 + 60. A(C 6,C 7,C 8) 125.56 0.000645 0.15 125.71 + 61. A(H 21,C 8,H 22) 116.51 -0.000933 -0.70 115.81 + 62. A(C 7,C 8,H 22) 121.75 0.000161 0.10 121.84 + 63. A(C 7,C 8,H 21) 121.74 0.000772 0.60 122.34 + 64. A(C 0,C 9,C 6) 123.08 0.000390 0.92 124.00 + 65. A(C 6,C 9,H 23) 117.05 -0.000163 -0.74 116.31 + 66. A(C 0,C 9,H 23) 119.85 -0.000224 -0.16 119.69 + 67. D(H 11,C 1,C 0,C 9) -120.00 0.000605 -6.10 -126.10 + 68. D(H 12,C 1,C 0,C 9) 127.30 0.001478 -6.10 121.20 + 69. D(H 11,C 1,C 0,H 10) 59.67 0.000500 -6.35 53.32 + 70. D(C 2,C 1,C 0,H 10) -177.97 0.000575 -6.24 -184.21 + 71. D(C 2,C 1,C 0,C 9) 2.37 0.000680 -5.99 -3.63 + 72. D(C 3,C 2,C 1,H 11) 149.99 0.000001 6.34 156.33 + 73. D(H 13,C 2,C 1,H 12) 142.41 -0.000742 5.61 148.02 + 74. D(H 13,C 2,C 1,H 11) 28.27 -0.000403 5.86 34.13 + 75. D(H 13,C 2,C 1,C 0) -94.23 -0.001155 5.60 -88.63 + 76. D(C 3,C 2,C 1,C 0) 27.49 -0.000751 6.08 33.57 + 77. D(C 3,C 2,C 1,H 12) -95.87 -0.000338 6.08 -89.78 + 78. D(C 6,C 3,C 2,C 1) -55.95 0.000510 -1.20 -57.15 + 79. D(C 4,C 3,C 2,H 14) 56.14 -0.000310 -0.44 55.70 + 80. D(C 4,C 3,C 2,H 13) -58.43 -0.000328 -0.67 -59.11 + 81. D(C 6,C 3,C 2,H 14) -179.11 0.000590 -0.73 -179.84 + 82. D(C 6,C 3,C 2,H 13) 66.32 0.000572 -0.96 65.36 + 83. D(C 4,C 3,C 2,C 1) 179.30 -0.000390 -0.91 178.39 + 84. D(H 16,C 4,C 3,C 6) -60.53 -0.000211 0.78 -59.75 + 85. D(H 16,C 4,C 3,C 2) 62.63 0.000095 1.45 64.08 + 86. D(C 5,C 4,C 3,H 15) 1.89 0.000006 1.46 3.35 + 87. D(C 5,C 4,C 3,C 6) 119.68 -0.000321 1.15 120.83 + 88. D(C 5,C 4,C 3,C 2) -117.16 -0.000015 1.82 -115.34 + 89. D(H 18,C 5,C 4,H 16) -0.12 -0.000029 0.09 -0.03 + 90. D(H 18,C 5,C 4,C 3) 179.66 0.000085 -0.29 179.37 + 91. D(H 17,C 5,C 4,H 16) 179.74 0.000003 -0.03 179.71 + 92. D(H 17,C 5,C 4,C 3) -0.48 0.000117 -0.40 -0.89 + 93. D(C 9,C 6,C 3,C 2) 53.80 -0.000146 -4.81 48.98 + 94. D(C 7,C 6,C 3,H 15) 61.07 0.000169 -5.89 55.18 + 95. D(C 7,C 6,C 3,C 4) -57.41 0.000872 -5.49 -62.90 + 96. D(C 9,C 6,C 3,C 4) 177.94 0.000460 -4.87 173.07 + 97. D(C 7,C 6,C 3,C 2) 178.45 0.000266 -5.43 173.01 + 98. D(C 9,C 6,C 3,H 15) -63.58 -0.000243 -5.27 -68.85 + 99. D(H 20,C 7,C 6,C 9) 62.84 0.000189 0.04 62.88 + 100. D(H 20,C 7,C 6,C 3) -60.71 -0.000361 -0.33 -61.04 + 101. D(C 8,C 7,C 6,H 19) 3.00 0.000739 -0.33 2.67 + 102. D(C 8,C 7,C 6,C 9) -116.62 0.000018 0.26 -116.37 + 103. D(C 8,C 7,C 6,C 3) 119.83 -0.000531 -0.12 119.71 + 104. D(H 22,C 8,C 7,H 20) 0.11 -0.000114 0.14 0.25 + 105. D(H 22,C 8,C 7,C 6) 179.55 0.000063 -0.09 179.47 + 106. D(H 21,C 8,C 7,H 20) 179.93 -0.000091 0.06 179.99 + 107. D(H 21,C 8,C 7,C 6) -0.62 0.000086 -0.17 -0.79 + 108. D(H 23,C 9,C 6,C 7) 26.42 -0.001218 6.78 33.20 + 109. D(H 23,C 9,C 6,C 3) 151.62 -0.000342 6.06 157.69 + 110. D(C 0,C 9,C 6,H 19) 89.52 -0.001282 6.85 96.37 + 111. D(C 0,C 9,C 6,C 7) -151.95 -0.001332 6.40 -145.56 + 112. D(C 0,C 9,C 6,C 3) -26.75 -0.000457 5.68 -21.07 + 113. D(H 23,C 9,C 0,H 10) -0.17 -0.000043 -0.33 -0.50 + 114. D(H 23,C 9,C 0,C 1) 179.49 -0.000152 -0.59 178.90 + 115. D(C 6,C 9,C 0,H 10) 178.16 0.000077 0.04 178.20 + 116. D(C 6,C 9,C 0,C 1) -2.18 -0.000033 -0.21 -2.39 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.739 %) +Internal coordinates : 0.000 s ( 1.008 %) +B/P matrices and projection : 0.003 s (56.151 %) +Hessian update/contruction : 0.000 s ( 4.974 %) +Making the step : 0.001 s (15.371 %) +Converting the step to Cartesian: 0.000 s ( 1.882 %) +Storing new data : 0.000 s ( 0.426 %) +Checking convergence : 0.000 s ( 0.493 %) +Final printing : 0.001 s (18.933 %) +Total time : 0.004 s + +Time for energy+gradient : 5.158 s +Time for complete geometry iter : 5.791 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.009800 2.302614 0.351749 + C -0.472698 2.514805 0.448537 + C -1.294309 1.309839 -0.044616 + C -0.625715 -0.045664 0.233882 + C -1.491206 -1.180618 -0.235703 + C -2.060030 -2.115192 0.540474 + C 0.786674 -0.094482 -0.409241 + C 1.538283 -1.340825 -0.014397 + C 1.993671 -2.279987 -0.856361 + C 1.574917 1.148537 -0.052194 + H 1.656949 3.154536 0.622010 + H -0.762431 3.419298 -0.132894 + H -0.730842 2.784783 1.499474 + H -1.476762 1.407194 -1.137992 + H -2.299178 1.329251 0.424871 + H -0.487084 -0.149962 1.335402 + H -1.667182 -1.220483 -1.328581 + H -1.918774 -2.132014 1.634918 + H -2.693455 -2.916189 0.128188 + H 0.640545 -0.128016 -1.517158 + H 1.722798 -1.451846 1.071035 + H 1.838368 -2.220315 -1.947125 + H 2.544508 -3.164010 -0.497988 + H 2.673153 1.068745 -0.116293 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.908246 4.351310 0.664709 + 1 C 6.0000 0 12.011 -0.893271 4.752293 0.847612 + 2 C 6.0000 0 12.011 -2.445889 2.475238 -0.084311 + 3 C 6.0000 0 12.011 -1.182430 -0.086292 0.441973 + 4 C 6.0000 0 12.011 -2.817971 -2.231045 -0.445415 + 5 C 6.0000 0 12.011 -3.892892 -3.997133 1.021348 + 6 C 6.0000 0 12.011 1.486598 -0.178546 -0.773354 + 7 C 6.0000 0 12.011 2.906934 -2.533792 -0.027206 + 8 C 6.0000 0 12.011 3.767493 -4.308550 -1.618287 + 9 C 6.0000 0 12.011 2.976161 2.170421 -0.098633 + 10 H 1.0000 0 1.008 3.131180 5.961210 1.175428 + 11 H 1.0000 0 1.008 -1.440787 6.461536 -0.251132 + 12 H 1.0000 0 1.008 -1.381092 5.262477 2.833596 + 13 H 1.0000 0 1.008 -2.790677 2.659211 -2.150492 + 14 H 1.0000 0 1.008 -4.344816 2.511920 0.802891 + 15 H 1.0000 0 1.008 -0.920456 -0.283387 2.523544 + 16 H 1.0000 0 1.008 -3.150517 -2.306378 -2.510654 + 17 H 1.0000 0 1.008 -3.625958 -4.028923 3.089547 + 18 H 1.0000 0 1.008 -5.089892 -5.510799 0.242241 + 19 H 1.0000 0 1.008 1.210455 -0.241915 -2.867013 + 20 H 1.0000 0 1.008 3.255616 -2.743591 2.023963 + 21 H 1.0000 0 1.008 3.474011 -4.195788 -3.679532 + 22 H 1.0000 0 1.008 4.808424 -5.979112 -0.941062 + 23 H 1.0000 0 1.008 5.051528 2.019636 -0.219761 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.500731561077 0.00000000 0.00000000 + C 2 1 0 1.539540945677 113.31995341 0.00000000 + C 3 2 1 1.536869396165 113.58453795 33.57941566 + C 4 3 2 1.502566491684 111.03809265 178.45057734 + C 5 4 3 1.341431914775 126.13342336 244.61346369 + C 4 3 2 1.552685781994 110.38951730 302.97515540 + C 7 4 3 1.508041125965 111.77134895 172.98963075 + C 8 7 4 1.341009590594 125.70881015 119.77733030 + C 1 2 3 1.347004236385 123.70520104 356.37603625 + H 1 2 3 1.103455294188 117.02583868 175.79480360 + H 2 1 3 1.113603529508 109.76622834 237.56660431 + H 2 1 3 1.115345450545 108.88258475 124.79919317 + H 3 2 1 1.112761403631 109.49786330 271.40041741 + H 3 2 1 1.109304420728 109.52169266 156.26892569 + H 4 3 2 1.115097931254 108.39605095 59.92294399 + H 5 4 3 1.107672363466 115.28001931 64.03782788 + H 6 5 4 1.103650215973 122.01480909 359.11515401 + H 6 5 4 1.101273468402 122.27712776 179.37154862 + H 7 4 3 1.118014738227 107.00820762 290.36242976 + H 8 7 4 1.106586775295 115.01416593 299.02234538 + H 9 8 7 1.103379291680 122.34440654 359.20630861 + H 9 8 7 1.101521122810 121.84363351 179.46521595 + H 10 1 2 1.102995424287 119.81048391 178.93117214 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.835971650968 0.00000000 0.00000000 + C 2 1 0 2.909310759288 113.31995341 0.00000000 + C 3 2 1 2.904262262357 113.58453795 33.57941566 + C 4 3 2 2.839439167289 111.03809265 178.45057734 + C 5 4 3 2.534938946225 126.13342336 244.61346369 + C 4 3 2 2.934150900002 110.38951730 302.97515540 + C 7 4 3 2.849784726765 111.77134895 172.98963075 + C 8 7 4 2.534140869185 125.70881015 119.77733030 + C 1 2 3 2.545469108000 123.70520104 356.37603625 + H 1 2 3 2.085228307040 117.02583868 175.79480360 + H 2 1 3 2.104405692538 109.76622834 237.56660431 + H 2 1 3 2.107697446244 108.88258475 124.79919317 + H 3 2 1 2.102814305260 109.49786330 271.40041741 + H 3 2 1 2.096281554324 109.52169266 156.26892569 + H 4 3 2 2.107229702572 108.39605095 59.92294399 + H 5 4 3 2.093197413064 115.28001931 64.03782788 + H 6 5 4 2.085596655832 122.01480909 359.11515401 + H 6 5 4 2.081105253834 122.27712776 179.37154862 + H 7 4 3 2.112741668936 107.00820762 290.36242976 + H 8 7 4 2.091145948727 115.01416593 299.02234538 + H 9 8 7 2.085084683115 122.34440654 359.20630861 + H 9 8 7 2.081573252841 121.84363351 179.46521595 + H 10 1 2 2.084359278871 119.81048391 178.93117214 + + + + ************************************************************ + * 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 ... 4830 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12097 + la=0 lb=0: 1597 shell pairs + la=1 lb=0: 1814 shell pairs + la=1 lb=1: 536 shell pairs + la=2 lb=0: 526 shell pairs + la=2 lb=1: 308 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.79 + MB left = 4086.21 + 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= 506.252902146483 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.706e-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 ... 104612 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6016517137455253 0.00e+00 1.21e-03 9.82e-03 3.39e-02 0.700 0.1 + 2 -388.6053691473391041 -3.72e-03 1.13e-03 9.51e-03 2.67e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6082475678414880 -2.88e-03 8.86e-04 7.51e-03 1.97e-02 0.700 0.1 + 4 -388.6102961167585477 -2.05e-03 2.20e-03 1.86e-02 1.41e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6151014775112458 -4.81e-03 1.01e-04 8.96e-04 4.73e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6151053256090222 -3.85e-06 9.36e-05 8.25e-04 1.73e-04 0.1 + 7 -388.6151058358213390 -5.10e-07 6.85e-05 4.71e-04 2.15e-04 0.1 + 8 -388.6151058250133588 1.08e-08 5.81e-05 5.09e-04 1.82e-04 0.1 + 9 -388.6151064860170550 -6.61e-07 1.17e-05 1.16e-04 1.61e-05 0.1 + 10 -388.6151064829666097 3.05e-09 7.10e-06 7.27e-05 2.06e-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 : -388.61510650605572 Eh -10574.75466 eV + +Components: +Nuclear Repulsion : 506.25290214648345 Eh 13775.84182 eV +Electronic Energy : -894.86800865253917 Eh -24350.59648 eV +One Electron Energy: -1526.72827770661388 Eh -41544.38851 eV +Two Electron Energy: 631.86026905407471 Eh 17193.79204 eV + +Virial components: +Potential Energy : -772.49756221896428 Eh -21020.72734 eV +Kinetic Energy : 383.88245571290855 Eh 10445.97268 eV +Virial Ratio : 2.01232838521979 + +DFT components: +N(Alpha) : 37.000094025978 electrons +N(Beta) : 37.000094025978 electrons +N(Total) : 74.000188051957 electrons +E(X) : -56.314478594458 Eh +E(C) : -2.427269719557 Eh +E(XC) : -58.741748314015 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.0504e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.2653e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1010e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.7350e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0645e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3066e-05 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: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024700283 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639806788921 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000237861 0.000491685 0.000089078 + 2 C : -0.000143383 0.000474766 0.000107215 + 3 C : -0.000363308 0.000317285 -0.000047493 + 4 C : -0.000215701 -0.000014302 0.000065498 + 5 C : -0.000513812 -0.000295518 -0.000061043 + 6 C : -0.000480201 -0.000425606 0.000160288 + 7 C : 0.000234939 -0.000034658 -0.000128750 + 8 C : 0.000482159 -0.000340401 0.000006828 + 9 C : 0.000432581 -0.000448548 -0.000192122 + 10 C : 0.000440779 0.000290361 -0.000004401 + 11 H : 0.000073531 0.000102748 0.000026880 + 12 H : -0.000037919 0.000116994 0.000001545 + 13 H : -0.000036251 0.000116699 0.000060768 + 14 H : -0.000109889 0.000087766 -0.000059077 + 15 H : -0.000123394 0.000089933 0.000018124 + 16 H : -0.000064144 -0.000030586 0.000065163 + 17 H : -0.000136445 -0.000085833 -0.000063372 + 18 H : -0.000093617 -0.000100769 0.000062895 + 19 H : -0.000066537 -0.000073835 0.000011828 + 20 H : 0.000072901 -0.000027052 -0.000087747 + 21 H : 0.000129080 -0.000106135 0.000055783 + 22 H : 0.000084270 -0.000101917 -0.000070309 + 23 H : 0.000058908 -0.000079400 -0.000016028 + 24 H : 0.000137593 0.000076326 -0.000001553 + +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 ... 0.0017432479 +RMS gradient ... 0.0002054437 +MAX gradient ... 0.0005138117 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000300223 -0.001001113 0.001044641 + 2 C : 0.001084638 -0.000159684 -0.000712782 + 3 C : 0.002469356 -0.004651119 -0.000137648 + 4 C : 0.000300672 0.002131384 -0.004282062 + 5 C : 0.000221691 0.000103777 0.002815203 + 6 C : 0.001324259 0.002358451 -0.003083107 + 7 C : 0.001026373 0.001548412 0.003111849 + 8 C : 0.000643257 -0.001634353 -0.001879273 + 9 C : -0.001578188 0.003188881 0.001880987 + 10 C : -0.001041770 -0.000159210 0.000039379 + 11 H : -0.000366010 -0.000143179 0.000281609 + 12 H : -0.001003982 -0.000045173 0.000021209 + 13 H : 0.000276051 0.002123468 -0.000352046 + 14 H : -0.001607956 0.000990043 0.000282149 + 15 H : 0.000185859 0.000923414 0.000227834 + 16 H : 0.000089132 -0.000893933 0.000187954 + 17 H : -0.000179828 -0.000305759 -0.000025858 + 18 H : -0.000970558 -0.001289564 0.000102174 + 19 H : -0.000123777 -0.000518011 0.001498022 + 20 H : -0.001413943 -0.000536179 -0.000177543 + 21 H : -0.000074114 0.000231783 0.000072852 + 22 H : 0.000913370 -0.001622323 -0.000190889 + 23 H : 0.000112525 -0.000300373 -0.001063354 + 24 H : 0.000013165 -0.000339640 0.000338702 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000775901 0.0001406494 0.0001276219 + +Norm of the Cartesian gradient ... 0.0118524075 +RMS gradient ... 0.0013968196 +MAX gradient ... 0.0046511190 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.816 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.7%) +RI-J Coulomb gradient .... 0.179 sec ( 21.9%) +XC gradient .... 0.557 sec ( 68.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.639806789 Eh +Current gradient norm .... 0.011852407 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 .... 0.898044422 +Lowest eigenvalues of augmented Hessian: + -0.001102409 0.003332545 0.014685866 0.016895637 0.021823146 +Length of the computed step .... 0.489847461 +The final length of the internal step .... 0.489847461 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0454811950 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1125924808 RMS(Int)= 0.5819659086 + Iter 5: RMS(Cart)= 0.0000008846 RMS(Int)= 0.0000005926 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000683466 +Previously predicted energy change .... -0.000922303 +Actually observed energy change .... -0.001124870 +Ratio of predicted to observed change .... 1.219631613 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011248701 0.0000050000 NO + RMS gradient 0.0006964623 0.0001000000 NO + MAX gradient 0.0022219378 0.0003000000 NO + RMS step 0.0454811950 0.0020000000 NO + MAX step 0.1230293560 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0075 Max(Angles) 0.81 + Max(Dihed) 7.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5007 -0.000888 -0.0005 1.5002 + 2. B(C 2,C 1) 1.5395 0.000635 -0.0075 1.5320 + 3. B(C 3,C 2) 1.5369 -0.001809 -0.0014 1.5355 + 4. B(C 4,C 3) 1.5026 -0.000825 0.0014 1.5040 + 5. B(C 5,C 4) 1.3414 -0.001344 -0.0003 1.3412 + 6. B(C 6,C 3) 1.5527 -0.001902 -0.0011 1.5515 + 7. B(C 7,C 6) 1.5080 -0.000185 -0.0002 1.5078 + 8. B(C 8,C 7) 1.3410 -0.001469 -0.0002 1.3409 + 9. B(C 9,C 6) 1.5146 -0.000966 -0.0005 1.5141 + 10. B(C 9,C 0) 1.3470 -0.000376 -0.0000 1.3470 + 11. B(H 10,C 0) 1.1035 -0.000256 -0.0004 1.1030 + 12. B(H 11,C 1) 1.1136 0.000213 -0.0000 1.1136 + 13. B(H 12,C 1) 1.1153 0.000119 0.0007 1.1160 + 14. B(H 13,C 2) 1.1128 0.000074 0.0002 1.1130 + 15. B(H 14,C 2) 1.1093 -0.000057 0.0003 1.1096 + 16. B(H 15,C 3) 1.1151 0.000280 -0.0006 1.1145 + 17. B(H 16,C 4) 1.1077 0.000067 -0.0006 1.1070 + 18. B(H 17,C 5) 1.1037 -0.000006 -0.0003 1.1033 + 19. B(H 18,C 5) 1.1013 -0.000111 -0.0000 1.1013 + 20. B(H 19,C 6) 1.1180 0.000376 -0.0005 1.1175 + 21. B(H 20,C 7) 1.1066 0.000037 -0.0002 1.1063 + 22. B(H 21,C 8) 1.1034 -0.000029 -0.0001 1.1032 + 23. B(H 22,C 8) 1.1015 -0.000048 -0.0001 1.1014 + 24. B(H 23,C 9) 1.1030 0.000019 0.0001 1.1031 + 25. A(C 1,C 0,H 10) 117.03 -0.000292 0.20 117.22 + 26. A(C 9,C 0,H 10) 119.27 0.000273 -0.16 119.10 + 27. A(C 1,C 0,C 9) 123.71 0.000019 -0.03 123.67 + 28. A(C 2,C 1,H 12) 111.58 0.001630 -0.41 111.16 + 29. A(C 0,C 1,H 12) 108.88 -0.000776 0.38 109.26 + 30. A(H 11,C 1,H 12) 103.60 -0.001072 0.32 103.92 + 31. A(C 2,C 1,H 11) 109.25 -0.000431 0.26 109.50 + 32. A(C 0,C 1,H 11) 109.77 0.001373 -0.07 109.70 + 33. A(C 0,C 1,C 2) 113.32 -0.000722 -0.40 112.92 + 34. A(H 13,C 2,H 14) 105.41 -0.000456 0.25 105.66 + 35. A(C 3,C 2,H 14) 109.44 0.000783 -0.16 109.28 + 36. A(C 1,C 2,H 14) 109.52 -0.001029 0.38 109.90 + 37. A(C 1,C 2,C 3) 113.58 0.000582 -0.73 112.85 + 38. A(C 1,C 2,H 13) 109.50 -0.000436 0.11 109.61 + 39. A(C 3,C 2,H 13) 109.06 0.000484 0.18 109.24 + 40. A(C 6,C 3,H 15) 107.05 -0.000221 0.19 107.24 + 41. A(C 4,C 3,H 15) 108.04 -0.000593 0.21 108.25 + 42. A(C 4,C 3,C 6) 111.76 0.000364 -0.49 111.27 + 43. A(C 2,C 3,C 4) 111.04 -0.000208 -0.07 110.97 + 44. A(C 2,C 3,C 6) 110.39 0.000263 0.38 110.77 + 45. A(C 2,C 3,H 15) 108.40 0.000377 -0.24 108.15 + 46. A(C 5,C 4,H 16) 118.58 -0.001013 0.07 118.65 + 47. A(C 3,C 4,H 16) 115.28 -0.000288 0.06 115.34 + 48. A(C 3,C 4,C 5) 126.13 0.001303 -0.13 126.00 + 49. A(C 4,C 5,H 18) 122.28 0.001070 -0.05 122.23 + 50. A(C 4,C 5,H 17) 122.01 0.001152 0.09 122.11 + 51. A(H 17,C 5,H 18) 115.71 -0.002222 -0.05 115.66 + 52. A(C 3,C 6,C 7) 111.77 0.000385 -0.67 111.10 + 53. A(C 7,C 6,C 9) 110.93 -0.000014 -0.53 110.40 + 54. A(C 3,C 6,C 9) 110.49 -0.000004 0.78 111.26 + 55. A(C 9,C 6,H 19) 109.04 0.000988 -0.44 108.60 + 56. A(C 7,C 6,H 19) 107.45 -0.000364 0.09 107.54 + 57. A(C 3,C 6,H 19) 107.01 -0.001011 0.81 107.82 + 58. A(C 8,C 7,H 20) 119.27 -0.000047 0.08 119.35 + 59. A(C 6,C 7,H 20) 115.01 -0.000567 -0.07 114.94 + 60. A(C 6,C 7,C 8) 125.71 0.000616 -0.01 125.70 + 61. A(H 21,C 8,H 22) 115.81 -0.002070 -0.02 115.79 + 62. A(C 7,C 8,H 22) 121.84 0.000237 -0.01 121.83 + 63. A(C 7,C 8,H 21) 122.34 0.001833 0.03 122.38 + 64. A(C 0,C 9,C 6) 123.75 0.000254 0.52 124.26 + 65. A(C 6,C 9,H 23) 116.43 -0.000358 -0.43 116.01 + 66. A(C 0,C 9,H 23) 119.81 0.000106 -0.08 119.73 + 67. D(H 11,C 1,C 0,C 9) -126.06 0.000397 -6.06 -132.12 + 68. D(H 12,C 1,C 0,C 9) 121.18 0.001363 -6.60 114.58 + 69. D(H 11,C 1,C 0,H 10) 53.36 0.000424 -6.18 47.18 + 70. D(C 2,C 1,C 0,H 10) 175.79 0.000375 -6.18 169.62 + 71. D(C 2,C 1,C 0,C 9) -3.62 0.000348 -6.06 -9.68 + 72. D(C 3,C 2,C 1,H 11) 156.30 0.000325 6.58 162.89 + 73. D(H 13,C 2,C 1,H 12) 148.07 -0.001026 7.05 155.12 + 74. D(H 13,C 2,C 1,H 11) 34.12 -0.000382 6.75 40.87 + 75. D(H 13,C 2,C 1,C 0) -88.60 -0.001337 6.93 -81.67 + 76. D(C 3,C 2,C 1,C 0) 33.58 -0.000630 6.76 40.34 + 77. D(C 3,C 2,C 1,H 12) -89.75 -0.000319 6.88 -82.87 + 78. D(C 6,C 3,C 2,C 1) -57.02 0.000307 -2.15 -59.17 + 79. D(C 4,C 3,C 2,H 14) 55.72 0.000138 -1.59 54.12 + 80. D(C 4,C 3,C 2,H 13) -59.13 -0.000010 -1.91 -61.04 + 81. D(C 6,C 3,C 2,H 14) -179.76 0.000649 -2.00 -181.76 + 82. D(C 6,C 3,C 2,H 13) 65.40 0.000501 -2.32 63.08 + 83. D(C 4,C 3,C 2,C 1) 178.45 -0.000204 -1.74 176.71 + 84. D(H 16,C 4,C 3,C 6) -59.71 -0.000197 0.53 -59.18 + 85. D(H 16,C 4,C 3,C 2) 64.04 0.000257 0.60 64.64 + 86. D(C 5,C 4,C 3,H 15) 3.36 0.000159 0.76 4.11 + 87. D(C 5,C 4,C 3,C 6) 120.87 -0.000269 0.86 121.73 + 88. D(C 5,C 4,C 3,C 2) -115.39 0.000186 0.94 -114.45 + 89. D(H 18,C 5,C 4,H 16) -0.04 -0.000011 0.05 0.02 + 90. D(H 18,C 5,C 4,C 3) 179.37 0.000067 -0.29 179.08 + 91. D(H 17,C 5,C 4,H 16) 179.71 0.000002 -0.04 179.66 + 92. D(H 17,C 5,C 4,C 3) -0.88 0.000080 -0.39 -1.27 + 93. D(C 9,C 6,C 3,C 2) 48.95 -0.000093 -3.87 45.07 + 94. D(C 7,C 6,C 3,H 15) 55.21 -0.000302 -4.51 50.70 + 95. D(C 7,C 6,C 3,C 4) -62.90 0.000350 -4.63 -67.53 + 96. D(C 9,C 6,C 3,C 4) 173.06 0.000094 -4.02 169.03 + 97. D(C 7,C 6,C 3,C 2) 172.99 0.000164 -4.48 168.51 + 98. D(C 9,C 6,C 3,H 15) -68.83 -0.000558 -3.91 -72.74 + 99. D(H 20,C 7,C 6,C 9) 62.81 0.000007 0.03 62.84 + 100. D(H 20,C 7,C 6,C 3) -60.98 -0.000257 -0.10 -61.08 + 101. D(C 8,C 7,C 6,H 19) 2.67 0.000856 -0.78 1.89 + 102. D(C 8,C 7,C 6,C 9) -116.43 -0.000112 0.02 -116.41 + 103. D(C 8,C 7,C 6,C 3) 119.78 -0.000377 -0.10 119.67 + 104. D(H 22,C 8,C 7,H 20) 0.25 -0.000102 0.09 0.34 + 105. D(H 22,C 8,C 7,C 6) 179.47 0.000019 0.08 179.55 + 106. D(H 21,C 8,C 7,H 20) 179.99 -0.000066 -0.04 179.95 + 107. D(H 21,C 8,C 7,C 6) -0.79 0.000055 -0.04 -0.83 + 108. D(H 23,C 9,C 6,C 7) 33.21 -0.000578 6.21 39.42 + 109. D(H 23,C 9,C 6,C 3) 157.73 -0.000095 5.53 163.26 + 110. D(C 0,C 9,C 6,H 19) 96.34 -0.000860 6.44 102.78 + 111. D(C 0,C 9,C 6,C 7) -145.52 -0.000704 5.94 -139.59 + 112. D(C 0,C 9,C 6,C 3) -21.00 -0.000221 5.26 -15.74 + 113. D(H 23,C 9,C 0,H 10) -0.48 0.000049 -0.40 -0.87 + 114. D(H 23,C 9,C 0,C 1) 178.93 0.000074 -0.52 178.41 + 115. D(C 6,C 9,C 0,H 10) 178.22 0.000174 -0.12 178.10 + 116. D(C 6,C 9,C 0,C 1) -2.38 0.000198 -0.24 -2.62 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.333 %) +Internal coordinates : 0.000 s ( 0.416 %) +B/P matrices and projection : 0.002 s (41.010 %) +Hessian update/contruction : 0.001 s (10.850 %) +Making the step : 0.001 s (14.197 %) +Converting the step to Cartesian: 0.000 s ( 1.704 %) +Storing new data : 0.000 s ( 0.374 %) +Checking convergence : 0.000 s ( 0.478 %) +Final printing : 0.001 s (30.617 %) +Total time : 0.005 s + +Time for energy+gradient : 5.335 s +Time for complete geometry iter : 5.983 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.008681 2.307534 0.298741 + C -0.463688 2.481343 0.527262 + C -1.288609 1.316950 -0.029663 + C -0.627533 -0.046915 0.216469 + C -1.503005 -1.167295 -0.273669 + C -2.086539 -2.103379 0.489206 + C 0.777697 -0.099862 -0.439128 + C 1.548908 -1.310400 0.022706 + C 2.011847 -2.291005 -0.765967 + C 1.559790 1.165522 -0.155882 + H 1.659351 3.173257 0.507964 + H -0.806365 3.435511 0.066668 + H -0.654056 2.626432 1.617329 + H -1.445389 1.458207 -1.122438 + H -2.302462 1.320339 0.421137 + H -0.484587 -0.170857 1.314796 + H -1.676693 -1.189387 -1.366758 + H -1.948068 -2.138328 1.583275 + H -2.729866 -2.889875 0.064563 + H 0.636743 -0.192034 -1.543858 + H 1.741079 -1.353724 1.111374 + H 1.848590 -2.298400 -1.857029 + H 2.575925 -3.145494 -0.360073 + H 2.648246 1.111862 -0.327027 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.906132 4.360606 0.564539 + 1 C 6.0000 0 12.011 -0.876243 4.689059 0.996380 + 2 C 6.0000 0 12.011 -2.435118 2.488675 -0.056055 + 3 C 6.0000 0 12.011 -1.185865 -0.088656 0.409067 + 4 C 6.0000 0 12.011 -2.840268 -2.205868 -0.517159 + 5 C 6.0000 0 12.011 -3.942987 -3.974810 0.924466 + 6 C 6.0000 0 12.011 1.469634 -0.188712 -0.829831 + 7 C 6.0000 0 12.011 2.927012 -2.476298 0.042909 + 8 C 6.0000 0 12.011 3.801840 -4.329372 -1.447468 + 9 C 6.0000 0 12.011 2.947576 2.202517 -0.294575 + 10 H 1.0000 0 1.008 3.135719 5.996586 0.959913 + 11 H 1.0000 0 1.008 -1.523809 6.492175 0.125984 + 12 H 1.0000 0 1.008 -1.235986 4.963237 3.056309 + 13 H 1.0000 0 1.008 -2.731389 2.755613 -2.121101 + 14 H 1.0000 0 1.008 -4.351023 2.495078 0.795834 + 15 H 1.0000 0 1.008 -0.915736 -0.322873 2.484605 + 16 H 1.0000 0 1.008 -3.168491 -2.247615 -2.582798 + 17 H 1.0000 0 1.008 -3.681316 -4.040855 2.991955 + 18 H 1.0000 0 1.008 -5.158699 -5.461073 0.122006 + 19 H 1.0000 0 1.008 1.203271 -0.362891 -2.917469 + 20 H 1.0000 0 1.008 3.290162 -2.558167 2.100192 + 21 H 1.0000 0 1.008 3.493328 -4.343347 -3.509276 + 22 H 1.0000 0 1.008 4.867793 -5.944123 -0.680439 + 23 H 1.0000 0 1.008 5.004460 2.101115 -0.617991 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.500100578032 0.00000000 0.00000000 + C 2 1 0 1.531819652490 112.65053633 0.00000000 + C 3 2 1 1.535490286200 112.64654769 40.32327489 + C 4 3 2 1.503974461770 111.02822885 176.76119724 + C 5 4 3 1.341172331796 126.00380125 245.52209841 + C 4 3 2 1.551541346446 110.64094578 300.92979143 + C 7 4 3 1.507800011548 111.17521021 168.49419055 + C 8 7 4 1.340859114672 125.70257796 119.71863720 + C 1 2 3 1.347068839124 123.44895681 350.32856693 + H 1 2 3 1.103006088560 117.33322476 169.62412390 + H 2 1 3 1.113557485839 109.77420202 237.58592458 + H 2 1 3 1.116036716210 109.34626959 124.21674207 + H 3 2 1 1.112965362247 109.65518936 278.34530362 + H 3 2 1 1.109563382638 110.00097446 162.56631500 + H 4 3 2 1.114503417762 108.17780980 58.13101361 + H 5 4 3 1.107022711065 115.34004507 64.61287709 + H 6 5 4 1.103349883296 122.10898734 358.72644473 + H 6 5 4 1.101257656914 122.22907367 179.07970109 + H 7 4 3 1.117493941445 107.83609146 286.12940272 + H 8 7 4 1.106346500363 114.94096397 298.96466097 + H 9 8 7 1.103233162883 122.37830491 359.16851138 + H 9 8 7 1.101401808949 121.83243633 179.54946640 + H 10 1 2 1.103135161327 119.81959033 178.43150617 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.834779265817 0.00000000 0.00000000 + C 2 1 0 2.894719629764 112.65053633 0.00000000 + C 3 2 1 2.901656122214 112.64654769 40.32327489 + C 4 3 2 2.842099845156 111.02822885 176.76119724 + C 5 4 3 2.534448405488 126.00380125 245.52209841 + C 4 3 2 2.931988230239 110.64094578 300.92979143 + C 7 4 3 2.849329086549 111.17521021 168.49419055 + C 8 7 4 2.533856510903 125.70257796 119.71863720 + C 1 2 3 2.545591189483 123.44895681 350.32856693 + H 1 2 3 2.084379431426 117.33322476 169.62412390 + H 2 1 3 2.104318682614 109.77420202 237.58592458 + H 2 1 3 2.109003749037 109.34626959 124.21674207 + H 3 2 1 2.103199731188 109.65518936 278.34530362 + H 3 2 1 2.096770921412 110.00097446 162.56631500 + H 4 3 2 2.106106234889 108.17780980 58.13101361 + H 5 4 3 2.091969747944 115.34004507 64.61287709 + H 6 5 4 2.085029109324 122.10898734 358.72644473 + H 6 5 4 2.081075374452 122.22907367 179.07970109 + H 7 4 3 2.111757505647 107.83609146 286.12940272 + H 8 7 4 2.090691894908 114.94096397 298.96466097 + H 9 8 7 2.084808539709 122.37830491 359.16851138 + H 9 8 7 2.081347782319 121.83243633 179.54946640 + H 10 1 2 2.084623343607 119.81959033 178.43150617 + + + + ************************************************************ + * 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 ... 4837 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12111 + la=0 lb=0: 1598 shell pairs + la=1 lb=0: 1813 shell pairs + la=1 lb=1: 537 shell pairs + la=2 lb=0: 530 shell pairs + la=2 lb=1: 309 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.79 + MB left = 4086.21 + 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= 506.753981052838 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.930e-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 ... 104607 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.4 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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6049959354497787 0.00e+00 1.10e-03 9.32e-03 3.35e-02 0.700 0.2 + 2 -388.6079947245086714 -3.00e-03 1.03e-03 8.53e-03 2.59e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6103214001609558 -2.33e-03 8.10e-04 6.69e-03 1.88e-02 0.700 0.1 + 4 -388.6119785617198659 -1.66e-03 2.01e-03 1.66e-02 1.34e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6158648373130973 -3.89e-03 9.19e-05 8.00e-04 4.33e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6158680957107663 -3.26e-06 8.44e-05 7.38e-04 1.71e-04 0.1 + 7 -388.6158687632600959 -6.68e-07 5.96e-05 4.23e-04 1.55e-04 0.1 + 8 -388.6158683881586740 3.75e-07 4.95e-05 3.96e-04 2.14e-04 0.1 + 9 -388.6158690634621280 -6.75e-07 6.93e-06 6.06e-05 8.99e-06 0.1 + 10 -388.6158690560133664 7.45e-09 4.08e-06 3.36e-05 1.69e-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 : -388.61586906731168 Eh -10574.77541 eV + +Components: +Nuclear Repulsion : 506.75398105283830 Eh 13789.47687 eV +Electronic Energy : -895.36985012014998 Eh -24364.25228 eV +One Electron Energy: -1527.72200111775783 Eh -41571.42910 eV +Two Electron Energy: 632.35215099760785 Eh 17207.17682 eV + +Virial components: +Potential Energy : -772.51633602997413 Eh -21021.23820 eV +Kinetic Energy : 383.90046696266239 Eh 10446.46279 eV +Virial Ratio : 2.01228287671009 + +DFT components: +N(Alpha) : 37.000101826746 electrons +N(Beta) : 37.000101826746 electrons +N(Total) : 74.000203653492 electrons +E(X) : -56.318964495328 Eh +E(C) : -2.427713992697 Eh +E(XC) : -58.746678488025 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4488e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3557e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.0811e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.3274e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6905e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3049e-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: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024737176 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.640606243680 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000234394 0.000497385 0.000075660 + 2 C : -0.000141753 0.000470679 0.000134553 + 3 C : -0.000360679 0.000321017 -0.000037031 + 4 C : -0.000216155 -0.000013239 0.000061654 + 5 C : -0.000516368 -0.000295546 -0.000074522 + 6 C : -0.000483236 -0.000425987 0.000148086 + 7 C : 0.000232456 -0.000037269 -0.000138945 + 8 C : 0.000485695 -0.000341679 0.000022370 + 9 C : 0.000437163 -0.000455570 -0.000164799 + 10 C : 0.000434599 0.000296463 -0.000041272 + 11 H : 0.000074290 0.000104702 0.000022126 + 12 H : -0.000038114 0.000114608 0.000010099 + 13 H : -0.000034684 0.000116598 0.000069529 + 14 H : -0.000106546 0.000089919 -0.000054485 + 15 H : -0.000122802 0.000090154 0.000019456 + 16 H : -0.000064883 -0.000031143 0.000064081 + 17 H : -0.000134834 -0.000085423 -0.000066772 + 18 H : -0.000094950 -0.000101764 0.000060440 + 19 H : -0.000066416 -0.000073324 0.000010135 + 20 H : 0.000072050 -0.000029029 -0.000090485 + 21 H : 0.000129242 -0.000105929 0.000061406 + 22 H : 0.000085750 -0.000105187 -0.000064285 + 23 H : 0.000059406 -0.000079791 -0.000011228 + 24 H : 0.000136380 0.000079352 -0.000015770 + +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 ... 0.0017477612 +RMS gradient ... 0.0002059756 +MAX gradient ... 0.0005163685 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001016850 -0.000662810 0.000473671 + 2 C : 0.001263593 -0.002537206 -0.000699511 + 3 C : 0.003538087 -0.002997992 -0.000279400 + 4 C : 0.000982715 0.003276941 -0.001529117 + 5 C : -0.000044761 -0.000343686 0.001237749 + 6 C : 0.001510643 0.002930438 -0.002737768 + 7 C : 0.000028405 0.000788562 0.001756358 + 8 C : 0.000115839 -0.001161703 -0.001095158 + 9 C : -0.001676817 0.003604883 0.001704032 + 10 C : -0.001119419 -0.000349690 0.000293677 + 11 H : -0.000450758 -0.000329131 0.000097823 + 12 H : -0.000832944 0.000175857 -0.000006463 + 13 H : -0.000038107 0.001662765 0.000020428 + 14 H : -0.001499653 0.000800599 0.000204730 + 15 H : 0.000056789 0.000436198 0.000166877 + 16 H : 0.000179494 -0.000674099 -0.000058966 + 17 H : -0.000164433 -0.000423021 0.000258063 + 18 H : -0.001038717 -0.001389252 -0.000068024 + 19 H : -0.000104098 -0.000459458 0.001483481 + 20 H : -0.000597761 -0.000343096 -0.000143036 + 21 H : -0.000111291 0.000219101 0.000007954 + 22 H : 0.000947895 -0.001694739 -0.000045316 + 23 H : 0.000043351 -0.000283417 -0.001072167 + 24 H : 0.000028798 -0.000246045 0.000030081 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001384053 0.0000294016 0.0002285311 + +Norm of the Cartesian gradient ... 0.0105401006 +RMS gradient ... 0.0012421628 +MAX gradient ... 0.0036048832 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.794 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.043 sec ( 5.4%) +RI-J Coulomb gradient .... 0.179 sec ( 22.5%) +XC gradient .... 0.533 sec ( 67.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.640606244 Eh +Current gradient norm .... 0.010540101 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 .... 0.954054299 +Lowest eigenvalues of augmented Hessian: + -0.000537191 0.002741651 0.014664920 0.016903140 0.021054205 +Length of the computed step .... 0.314063641 +The final length of the internal step .... 0.314063641 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0291600770 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0615177089 RMS(Int)= 0.0290640855 + Iter 5: RMS(Cart)= 0.0000000473 RMS(Int)= 0.0000000357 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000295089 +Previously predicted energy change .... -0.000683466 +Actually observed energy change .... -0.000799455 +Ratio of predicted to observed change .... 1.169706079 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007994548 0.0000050000 NO + RMS gradient 0.0007070960 0.0001000000 NO + MAX gradient 0.0028344796 0.0003000000 NO + RMS step 0.0291600770 0.0020000000 NO + MAX step 0.0966590745 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0030 Max(Angles) 0.78 + Max(Dihed) 5.54 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) 1.5001 -0.001687 0.0021 1.5022 + 2. B(C 2,C 1) 1.5318 -0.001397 -0.0027 1.5292 + 3. B(C 3,C 2) 1.5355 -0.002834 0.0030 1.5385 + 4. B(C 4,C 3) 1.5040 -0.000382 0.0007 1.5047 + 5. B(C 5,C 4) 1.3412 -0.001671 0.0009 1.3421 + 6. B(C 6,C 3) 1.5515 -0.002497 0.0029 1.5544 + 7. B(C 7,C 6) 1.5078 -0.001051 0.0007 1.5085 + 8. B(C 8,C 7) 1.3409 -0.001769 0.0010 1.3419 + 9. B(C 9,C 6) 1.5143 -0.001530 0.0016 1.5159 + 10. B(C 9,C 0) 1.3471 -0.000724 0.0004 1.3475 + 11. B(H 10,C 0) 1.1030 -0.000505 0.0001 1.1031 + 12. B(H 11,C 1) 1.1136 0.000408 -0.0006 1.1129 + 13. B(H 12,C 1) 1.1160 0.000244 -0.0001 1.1159 + 14. B(H 13,C 2) 1.1130 0.000111 -0.0000 1.1129 + 15. B(H 14,C 2) 1.1096 0.000016 0.0000 1.1096 + 16. B(H 15,C 3) 1.1145 0.000040 -0.0006 1.1139 + 17. B(H 16,C 4) 1.1070 -0.000219 -0.0002 1.1068 + 18. B(H 17,C 5) 1.1033 -0.000156 -0.0002 1.1032 + 19. B(H 18,C 5) 1.1013 -0.000182 0.0000 1.1013 + 20. B(H 19,C 6) 1.1175 0.000245 -0.0008 1.1167 + 21. B(H 20,C 7) 1.1063 -0.000021 -0.0002 1.1062 + 22. B(H 21,C 8) 1.1032 -0.000083 -0.0001 1.1032 + 23. B(H 22,C 8) 1.1014 -0.000153 -0.0001 1.1013 + 24. B(H 23,C 9) 1.1031 0.000037 -0.0000 1.1031 + 25. A(C 1,C 0,H 10) 117.33 -0.000216 0.23 117.56 + 26. A(C 9,C 0,H 10) 119.21 0.000216 -0.04 119.17 + 27. A(C 1,C 0,C 9) 123.45 0.000001 -0.19 123.26 + 28. A(C 2,C 1,H 12) 111.23 0.001172 -0.56 110.67 + 29. A(C 0,C 1,H 12) 109.35 -0.000474 0.31 109.65 + 30. A(H 11,C 1,H 12) 103.89 -0.000831 0.57 104.47 + 31. A(C 2,C 1,H 11) 109.59 -0.000516 0.42 110.01 + 32. A(C 0,C 1,H 11) 109.77 0.000860 -0.16 109.61 + 33. A(C 0,C 1,C 2) 112.65 -0.000242 -0.49 112.16 + 34. A(H 13,C 2,H 14) 105.65 -0.000382 0.38 106.04 + 35. A(C 3,C 2,H 14) 109.33 0.000261 0.00 109.33 + 36. A(C 1,C 2,H 14) 110.00 -0.000532 0.56 110.56 + 37. A(C 1,C 2,C 3) 112.65 0.000143 -0.78 111.87 + 38. A(C 1,C 2,H 13) 109.66 -0.000105 0.09 109.74 + 39. A(C 3,C 2,H 13) 109.32 0.000590 -0.20 109.12 + 40. A(C 6,C 3,H 15) 107.24 -0.000171 0.18 107.43 + 41. A(C 4,C 3,H 15) 108.24 -0.000130 0.25 108.49 + 42. A(C 4,C 3,C 6) 111.35 0.000002 -0.17 111.18 + 43. A(C 2,C 3,C 4) 111.03 -0.000545 0.19 111.22 + 44. A(C 2,C 3,C 6) 110.64 0.000517 -0.19 110.46 + 45. A(C 2,C 3,H 15) 108.18 0.000336 -0.27 107.91 + 46. A(C 5,C 4,H 16) 118.65 -0.000870 0.21 118.86 + 47. A(C 3,C 4,H 16) 115.34 0.000101 0.02 115.36 + 48. A(C 3,C 4,C 5) 126.00 0.000769 -0.24 125.77 + 49. A(C 4,C 5,H 18) 122.23 0.000938 -0.26 121.97 + 50. A(C 4,C 5,H 17) 122.11 0.001335 -0.27 121.84 + 51. A(H 17,C 5,H 18) 115.66 -0.002272 0.53 116.19 + 52. A(C 3,C 6,C 7) 111.18 -0.000058 -0.24 110.94 + 53. A(C 7,C 6,C 9) 110.45 0.000126 -0.23 110.22 + 54. A(C 3,C 6,C 9) 111.11 -0.000132 0.33 111.44 + 55. A(C 9,C 6,H 19) 108.60 0.000531 -0.42 108.18 + 56. A(C 7,C 6,H 19) 107.52 -0.000142 0.02 107.54 + 57. A(C 3,C 6,H 19) 107.84 -0.000320 0.55 108.39 + 58. A(C 8,C 7,H 20) 119.35 0.000050 0.04 119.39 + 59. A(C 6,C 7,H 20) 114.94 -0.000460 0.08 115.02 + 60. A(C 6,C 7,C 8) 125.70 0.000410 -0.11 125.59 + 61. A(H 21,C 8,H 22) 115.79 -0.002112 0.51 116.30 + 62. A(C 7,C 8,H 22) 121.83 0.000180 -0.08 121.75 + 63. A(C 7,C 8,H 21) 122.38 0.001932 -0.43 121.95 + 64. A(C 0,C 9,C 6) 124.07 -0.000211 0.13 124.20 + 65. A(C 6,C 9,H 23) 116.10 -0.000126 -0.10 116.00 + 66. A(C 0,C 9,H 23) 119.82 0.000339 -0.03 119.79 + 67. D(H 11,C 1,C 0,C 9) -132.09 0.000140 -3.73 -135.82 + 68. D(H 12,C 1,C 0,C 9) 114.55 0.000924 -4.50 110.05 + 69. D(H 11,C 1,C 0,H 10) 47.21 0.000327 -3.90 43.31 + 70. D(C 2,C 1,C 0,H 10) 169.62 0.000118 -3.82 165.81 + 71. D(C 2,C 1,C 0,C 9) -9.67 -0.000070 -3.65 -13.32 + 72. D(C 3,C 2,C 1,H 11) 162.84 0.000407 4.21 167.05 + 73. D(H 13,C 2,C 1,H 12) 155.17 -0.001018 5.54 160.71 + 74. D(H 13,C 2,C 1,H 11) 40.86 -0.000370 4.92 45.79 + 75. D(H 13,C 2,C 1,C 0) -81.65 -0.000935 5.16 -76.50 + 76. D(C 3,C 2,C 1,C 0) 40.32 -0.000158 4.45 44.77 + 77. D(C 3,C 2,C 1,H 12) -82.85 -0.000240 4.83 -78.02 + 78. D(C 6,C 3,C 2,C 1) -59.07 -0.000141 -1.75 -60.82 + 79. D(C 4,C 3,C 2,H 14) 54.14 0.000271 -1.69 52.45 + 80. D(C 4,C 3,C 2,H 13) -61.07 0.000258 -2.04 -63.11 + 81. D(C 6,C 3,C 2,H 14) 178.31 0.000256 -1.93 176.38 + 82. D(C 6,C 3,C 2,H 13) 63.10 0.000243 -2.28 60.82 + 83. D(C 4,C 3,C 2,C 1) 176.76 -0.000126 -1.51 175.25 + 84. D(H 16,C 4,C 3,C 6) -59.15 -0.000051 -0.13 -59.28 + 85. D(H 16,C 4,C 3,C 2) 64.61 0.000223 -0.37 64.24 + 86. D(C 5,C 4,C 3,H 15) 4.12 0.000241 -0.33 3.78 + 87. D(C 5,C 4,C 3,C 6) 121.76 -0.000045 -0.05 121.70 + 88. D(C 5,C 4,C 3,C 2) -114.48 0.000229 -0.29 -114.77 + 89. D(H 18,C 5,C 4,H 16) 0.02 0.000007 -0.03 -0.01 + 90. D(H 18,C 5,C 4,C 3) 179.08 0.000009 -0.10 178.98 + 91. D(H 17,C 5,C 4,H 16) 179.66 0.000001 -0.06 179.60 + 92. D(H 17,C 5,C 4,C 3) -1.27 0.000003 -0.14 -1.41 + 93. D(C 9,C 6,C 3,C 2) 45.04 0.000165 -1.93 43.11 + 94. D(C 7,C 6,C 3,H 15) 50.72 -0.000396 -1.87 48.85 + 95. D(C 7,C 6,C 3,C 4) -67.52 -0.000136 -2.19 -69.72 + 96. D(C 9,C 6,C 3,C 4) 169.02 -0.000162 -1.94 167.08 + 97. D(C 7,C 6,C 3,C 2) 168.49 0.000191 -2.17 166.32 + 98. D(C 9,C 6,C 3,H 15) -72.73 -0.000422 -1.62 -74.36 + 99. D(H 20,C 7,C 6,C 9) 62.80 -0.000114 -0.06 62.74 + 100. D(H 20,C 7,C 6,C 3) -61.04 0.000006 -0.15 -61.18 + 101. D(C 8,C 7,C 6,H 19) 1.89 0.000490 -0.84 1.06 + 102. D(C 8,C 7,C 6,C 9) -116.45 -0.000137 -0.20 -116.65 + 103. D(C 8,C 7,C 6,C 3) 119.72 -0.000016 -0.30 119.42 + 104. D(H 22,C 8,C 7,H 20) 0.33 -0.000039 0.01 0.34 + 105. D(H 22,C 8,C 7,C 6) 179.55 -0.000018 0.16 179.71 + 106. D(H 21,C 8,C 7,H 20) 179.95 -0.000046 -0.02 179.93 + 107. D(H 21,C 8,C 7,C 6) -0.83 -0.000026 0.13 -0.70 + 108. D(H 23,C 9,C 6,C 7) 39.43 0.000063 3.33 42.76 + 109. D(H 23,C 9,C 6,C 3) 163.30 -0.000015 3.08 166.38 + 110. D(C 0,C 9,C 6,H 19) 102.75 -0.000268 3.63 106.38 + 111. D(C 0,C 9,C 6,C 7) -139.57 -0.000050 3.26 -136.31 + 112. D(C 0,C 9,C 6,C 3) -15.70 -0.000128 3.01 -12.69 + 113. D(H 23,C 9,C 0,H 10) -0.85 0.000029 -0.17 -1.02 + 114. D(H 23,C 9,C 0,C 1) 178.43 0.000217 -0.34 178.09 + 115. D(C 6,C 9,C 0,H 10) 178.11 0.000141 -0.09 178.01 + 116. D(C 6,C 9,C 0,C 1) -2.61 0.000329 -0.27 -2.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.359 %) +Internal coordinates : 0.000 s ( 0.379 %) +B/P matrices and projection : 0.001 s (16.946 %) +Hessian update/contruction : 0.000 s ( 4.611 %) +Making the step : 0.001 s (13.533 %) +Converting the step to Cartesian: 0.000 s ( 1.497 %) +Storing new data : 0.000 s ( 0.359 %) +Checking convergence : 0.000 s ( 0.439 %) +Final printing : 0.003 s (61.836 %) +Total time : 0.005 s + +Time for energy+gradient : 5.419 s +Time for complete geometry iter : 6.029 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.007211 2.309784 0.274453 + C -0.457570 2.460134 0.571294 + C -1.285712 1.325520 -0.032641 + C -0.634223 -0.047459 0.206969 + C -1.513857 -1.162338 -0.290369 + C -2.096608 -2.101113 0.471409 + C 0.771486 -0.103121 -0.454210 + C 1.554295 -1.293385 0.041707 + C 2.018752 -2.295239 -0.720665 + C 1.549422 1.174828 -0.208999 + H 1.656930 3.183361 0.452353 + H -0.818203 3.440951 0.188426 + H -0.613231 2.517532 1.674794 + H -1.403599 1.487273 -1.127421 + H -2.311960 1.324178 0.389318 + H -0.491934 -0.172640 1.304608 + H -1.690790 -1.175178 -1.382832 + H -1.948756 -2.138286 1.563981 + H -2.744037 -2.881459 0.041631 + H 0.637860 -0.223743 -1.556348 + H 1.751777 -1.302965 1.130079 + H 1.845585 -2.328729 -1.809625 + H 2.589051 -3.133823 -0.291278 + H 2.628110 1.135918 -0.436636 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.903354 4.364860 0.518641 + 1 C 6.0000 0 12.011 -0.864681 4.648980 1.079589 + 2 C 6.0000 0 12.011 -2.429643 2.504871 -0.061682 + 3 C 6.0000 0 12.011 -1.198508 -0.089684 0.391114 + 4 C 6.0000 0 12.011 -2.860774 -2.196501 -0.548717 + 5 C 6.0000 0 12.011 -3.962015 -3.970529 0.890835 + 6 C 6.0000 0 12.011 1.457896 -0.194870 -0.858332 + 7 C 6.0000 0 12.011 2.937192 -2.444143 0.078814 + 8 C 6.0000 0 12.011 3.814888 -4.337373 -1.361860 + 9 C 6.0000 0 12.011 2.927984 2.220104 -0.394950 + 10 H 1.0000 0 1.008 3.131143 6.015680 0.854823 + 11 H 1.0000 0 1.008 -1.546179 6.502455 0.356074 + 12 H 1.0000 0 1.008 -1.158840 4.757447 3.164902 + 13 H 1.0000 0 1.008 -2.652418 2.810538 -2.130517 + 14 H 1.0000 0 1.008 -4.368971 2.502334 0.735705 + 15 H 1.0000 0 1.008 -0.929621 -0.326242 2.465353 + 16 H 1.0000 0 1.008 -3.195131 -2.220765 -2.613174 + 17 H 1.0000 0 1.008 -3.682615 -4.040775 2.955495 + 18 H 1.0000 0 1.008 -5.185479 -5.445169 0.078671 + 19 H 1.0000 0 1.008 1.205380 -0.422813 -2.941072 + 20 H 1.0000 0 1.008 3.310379 -2.462248 2.135540 + 21 H 1.0000 0 1.008 3.487650 -4.400661 -3.419695 + 22 H 1.0000 0 1.008 4.892598 -5.922068 -0.550436 + 23 H 1.0000 0 1.008 4.966409 2.146573 -0.825122 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502099518053 0.00000000 0.00000000 + C 2 1 0 1.529020811868 112.07564172 0.00000000 + C 3 2 1 1.538480332913 111.79931473 44.75013993 + C 4 3 2 1.504678204346 111.23550621 175.26540715 + C 5 4 3 1.342089284925 125.76844641 245.21418550 + C 4 3 2 1.554435836019 110.40517046 299.21091409 + C 7 4 3 1.508460504579 110.95976185 166.32227637 + C 8 7 4 1.341880337290 125.58823227 119.43707286 + C 1 2 3 1.347532143897 123.20105415 346.68412921 + H 1 2 3 1.103140016788 117.59418562 165.81535784 + H 2 1 3 1.112944266073 109.64627408 237.49920008 + H 2 1 3 1.115902361697 109.66973898 123.34917130 + H 3 2 1 1.112926583387 109.75888525 283.50089537 + H 3 2 1 1.109610991766 110.58652217 166.85239460 + H 4 3 2 1.113880497338 107.93033297 56.36281016 + H 5 4 3 1.106773009064 115.36011154 64.22852049 + H 6 5 4 1.103156551994 121.83899142 358.58568678 + H 6 5 4 1.101278348577 121.96508023 178.97460911 + H 7 4 3 1.116743199125 108.38776027 284.18610667 + H 8 7 4 1.106185032815 115.02043134 298.82920836 + H 9 8 7 1.103150340438 121.94885119 359.29905114 + H 9 8 7 1.101289665792 121.75125133 179.70784240 + H 10 1 2 1.103132386911 119.81487926 178.10575130 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.838556715015 0.00000000 0.00000000 + C 2 1 0 2.889430587496 112.07564172 0.00000000 + C 3 2 1 2.907306491630 111.79931473 44.75013993 + C 4 3 2 2.843429725893 111.23550621 175.26540715 + C 5 4 3 2.536181195779 125.76844641 245.21418550 + C 4 3 2 2.937458022828 110.40517046 299.21091409 + C 7 4 3 2.850577237491 110.95976185 166.32227637 + C 8 7 4 2.535786341972 125.58823227 119.43707286 + C 1 2 3 2.546466708622 123.20105415 346.68412921 + H 1 2 3 2.084632519099 117.59418562 165.81535784 + H 2 1 3 2.103159865195 109.64627408 237.49920008 + H 2 1 3 2.108749855803 109.66973898 123.34917130 + H 3 2 1 2.103126449762 109.75888525 283.50089537 + H 3 2 1 2.096860889627 110.58652217 166.85239460 + H 4 3 2 2.104929085886 107.93033297 56.36281016 + H 5 4 3 2.091497879547 115.36011154 64.22852049 + H 6 5 4 2.084663766109 121.83899142 358.58568678 + H 6 5 4 2.081114476027 121.96508023 178.97460911 + H 7 4 3 2.110338808265 108.38776027 284.18610667 + H 8 7 4 2.090386765464 115.02043134 298.82920836 + H 9 8 7 2.084652027969 121.94885119 359.29905114 + H 9 8 7 2.081135862464 121.75125133 179.70784240 + H 10 1 2 2.084618100720 119.81487926 178.10575130 + + + + ************************************************************ + * 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 ... 4839 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12123 + la=0 lb=0: 1598 shell pairs + la=1 lb=0: 1812 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.787208351005 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.163e-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 ... 104592 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6127026282875363 0.00e+00 6.48e-04 6.36e-03 2.23e-02 0.700 0.2 + 2 -388.6136637122427260 -9.61e-04 6.04e-04 5.81e-03 1.73e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6144101338128962 -7.46e-04 4.75e-04 4.41e-03 1.25e-02 0.700 0.2 + 4 -388.6149418727039233 -5.32e-04 1.18e-03 1.06e-02 8.92e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6161885666437570 -1.25e-03 5.24e-05 4.12e-04 2.37e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6161896336751056 -1.07e-06 4.77e-05 3.97e-04 9.57e-05 0.1 + 7 -388.6161899112185552 -2.78e-07 2.19e-05 1.89e-04 4.54e-05 0.1 + 8 -388.6161898274054352 8.38e-08 1.66e-05 1.38e-04 1.02e-04 0.1 + 9 -388.6161899384611047 -1.11e-07 6.64e-06 5.28e-05 9.23e-06 0.1 + 10 -388.6161899299040101 8.56e-09 4.18e-06 3.40e-05 2.04e-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 : -388.61618994188058 Eh -10574.78414 eV + +Components: +Nuclear Repulsion : 506.78720835100472 Eh 13790.38103 eV +Electronic Energy : -895.40339829288530 Eh -24365.16517 eV +One Electron Energy: -1527.79135968417745 Eh -41573.31644 eV +Two Electron Energy: 632.38796139129215 Eh 17208.15127 eV + +Virial components: +Potential Energy : -772.50334444065822 Eh -21020.88468 eV +Kinetic Energy : 383.88715449877765 Eh 10446.10054 eV +Virial Ratio : 2.01231881657847 + +DFT components: +N(Alpha) : 37.000066931987 electrons +N(Beta) : 37.000066931987 electrons +N(Total) : 74.000133863973 electrons +E(X) : -56.315816059573 Eh +E(C) : -2.427478222900 Eh +E(XC) : -58.743294282473 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.5571e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3975e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1767e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3707e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0443e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6991e-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: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024750320 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.640940261964 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000231762 0.000499644 0.000069544 + 2 C : -0.000140218 0.000466846 0.000149781 + 3 C : -0.000358159 0.000323498 -0.000035280 + 4 C : -0.000218376 -0.000011520 0.000059522 + 5 C : -0.000518988 -0.000296920 -0.000080286 + 6 C : -0.000483651 -0.000425914 0.000144182 + 7 C : 0.000231102 -0.000038294 -0.000144637 + 8 C : 0.000489057 -0.000343417 0.000029362 + 9 C : 0.000439097 -0.000458131 -0.000151338 + 10 C : 0.000430182 0.000299816 -0.000060194 + 11 H : 0.000074768 0.000105810 0.000019908 + 12 H : -0.000037854 0.000113380 0.000015222 + 13 H : -0.000034125 0.000116873 0.000074424 + 14 H : -0.000103423 0.000091153 -0.000052110 + 15 H : -0.000123021 0.000090414 0.000018212 + 16 H : -0.000066030 -0.000030617 0.000063376 + 17 H : -0.000134058 -0.000085410 -0.000067963 + 18 H : -0.000095800 -0.000102267 0.000059637 + 19 H : -0.000066074 -0.000072916 0.000009588 + 20 H : 0.000071982 -0.000030208 -0.000091765 + 21 H : 0.000129758 -0.000106084 0.000064026 + 22 H : 0.000086757 -0.000106865 -0.000061185 + 23 H : 0.000059538 -0.000079681 -0.000008834 + 24 H : 0.000135775 0.000080809 -0.000023191 + +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 ... 0.0017510658 +RMS gradient ... 0.0002063651 +MAX gradient ... 0.0005189884 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000928876 -0.000063702 -0.000003103 + 2 C : 0.000623435 -0.002699370 -0.000204901 + 3 C : 0.002644481 -0.000598402 -0.000138580 + 4 C : 0.000708469 0.002163564 0.001114881 + 5 C : -0.000141938 -0.000473462 -0.000290494 + 6 C : 0.000885639 0.001977407 -0.001279540 + 7 C : -0.000672252 -0.000057195 -0.000017750 + 8 C : -0.000164553 -0.000361371 -0.000174512 + 9 C : -0.000956514 0.002176319 0.000833781 + 10 C : -0.000250738 -0.000248913 0.000086384 + 11 H : -0.000273490 -0.000252196 0.000027491 + 12 H : -0.000321247 0.000212351 -0.000108904 + 13 H : -0.000175691 0.000706422 0.000087749 + 14 H : -0.000915087 0.000356334 0.000068883 + 15 H : -0.000136160 -0.000023230 -0.000082148 + 16 H : 0.000131390 -0.000193732 -0.000210597 + 17 H : -0.000062376 -0.000320655 0.000275022 + 18 H : -0.000639993 -0.000910384 -0.000079660 + 19 H : -0.000079440 -0.000249646 0.000844409 + 20 H : 0.000222248 0.000012585 -0.000007932 + 21 H : -0.000076238 0.000095860 -0.000039559 + 22 H : 0.000582376 -0.001017875 0.000014091 + 23 H : 0.000000399 -0.000182504 -0.000627762 + 24 H : -0.000003843 -0.000048206 -0.000087249 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000537735 -0.0000650858 0.0002670210 + +Norm of the Cartesian gradient ... 0.0064947743 +RMS gradient ... 0.0007654165 +MAX gradient ... 0.0026993703 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.959 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 4.7%) +RI-J Coulomb gradient .... 0.218 sec ( 22.8%) +XC gradient .... 0.661 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.640940262 Eh +Current gradient norm .... 0.006494774 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 .... 0.997231078 +Lowest eigenvalues of augmented Hessian: + -0.000137492 0.003166642 0.014120946 0.016863875 0.019276897 +Length of the computed step .... 0.074571642 +The final length of the internal step .... 0.074571642 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0069238031 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0125596747 RMS(Int)= 0.0069140934 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000069128 +Previously predicted energy change .... -0.000295089 +Actually observed energy change .... -0.000334018 +Ratio of predicted to observed change .... 1.131925747 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003340183 0.0000050000 NO + RMS gradient 0.0004468275 0.0001000000 NO + MAX gradient 0.0018579144 0.0003000000 NO + RMS step 0.0069238031 0.0020000000 NO + MAX step 0.0278053245 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0034 Max(Angles) 0.52 + Max(Dihed) 1.59 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) 1.5021 -0.001142 0.0020 1.5041 + 2. B(C 2,C 1) 1.5290 -0.001771 0.0017 1.5308 + 3. B(C 3,C 2) 1.5385 -0.001858 0.0034 1.5418 + 4. B(C 4,C 3) 1.5047 0.000177 -0.0004 1.5043 + 5. B(C 5,C 4) 1.3421 -0.000936 0.0009 1.3430 + 6. B(C 6,C 3) 1.5544 -0.001214 0.0025 1.5570 + 7. B(C 7,C 6) 1.5085 -0.000876 0.0007 1.5092 + 8. B(C 8,C 7) 1.3419 -0.000981 0.0009 1.3428 + 9. B(C 9,C 6) 1.5161 -0.000858 0.0014 1.5174 + 10. B(C 9,C 0) 1.3475 -0.000429 0.0002 1.3478 + 11. B(H 10,C 0) 1.1031 -0.000356 0.0003 1.1035 + 12. B(H 11,C 1) 1.1129 0.000329 -0.0006 1.1123 + 13. B(H 12,C 1) 1.1159 0.000147 -0.0004 1.1155 + 14. B(H 13,C 2) 1.1129 0.000081 -0.0001 1.1128 + 15. B(H 14,C 2) 1.1096 0.000094 -0.0002 1.1094 + 16. B(H 15,C 3) 1.1139 -0.000169 -0.0001 1.1138 + 17. B(H 16,C 4) 1.1068 -0.000258 0.0002 1.1069 + 18. B(H 17,C 5) 1.1032 -0.000133 -0.0000 1.1031 + 19. B(H 18,C 5) 1.1013 -0.000107 0.0000 1.1013 + 20. B(H 19,C 6) 1.1167 -0.000020 -0.0002 1.1165 + 21. B(H 20,C 7) 1.1062 -0.000054 0.0000 1.1062 + 22. B(H 21,C 8) 1.1032 -0.000074 0.0000 1.1032 + 23. B(H 22,C 8) 1.1013 -0.000105 -0.0001 1.1012 + 24. B(H 23,C 9) 1.1031 0.000017 -0.0000 1.1031 + 25. A(C 1,C 0,H 10) 117.59 -0.000105 0.08 117.67 + 26. A(C 9,C 0,H 10) 119.20 0.000081 -0.00 119.20 + 27. A(C 1,C 0,C 9) 123.20 0.000026 -0.08 123.13 + 28. A(C 2,C 1,H 12) 110.68 0.000428 -0.34 110.34 + 29. A(C 0,C 1,H 12) 109.67 -0.000074 0.00 109.67 + 30. A(H 11,C 1,H 12) 104.46 -0.000326 0.35 104.81 + 31. A(C 2,C 1,H 11) 110.03 -0.000345 0.25 110.29 + 32. A(C 0,C 1,H 11) 109.65 0.000110 -0.06 109.59 + 33. A(C 0,C 1,C 2) 112.08 0.000172 -0.17 111.91 + 34. A(H 13,C 2,H 14) 106.04 -0.000295 0.29 106.33 + 35. A(C 3,C 2,H 14) 109.35 -0.000094 0.08 109.43 + 36. A(C 1,C 2,H 14) 110.59 -0.000004 0.24 110.83 + 37. A(C 1,C 2,C 3) 111.80 -0.000190 -0.23 111.57 + 38. A(C 1,C 2,H 13) 109.76 0.000169 -0.04 109.72 + 39. A(C 3,C 2,H 13) 109.13 0.000416 -0.33 108.80 + 40. A(C 6,C 3,H 15) 107.43 -0.000023 0.04 107.47 + 41. A(C 4,C 3,H 15) 108.49 0.000158 0.08 108.57 + 42. A(C 4,C 3,C 6) 111.20 -0.000142 0.05 111.25 + 43. A(C 2,C 3,C 4) 111.24 -0.000446 0.19 111.43 + 44. A(C 2,C 3,C 6) 110.41 0.000307 -0.24 110.17 + 45. A(C 2,C 3,H 15) 107.93 0.000169 -0.13 107.81 + 46. A(C 5,C 4,H 16) 118.86 -0.000399 0.16 119.02 + 47. A(C 3,C 4,H 16) 115.36 0.000281 -0.03 115.33 + 48. A(C 3,C 4,C 5) 125.77 0.000117 -0.13 125.64 + 49. A(C 4,C 5,H 18) 121.97 0.000450 -0.21 121.75 + 50. A(C 4,C 5,H 17) 121.84 0.000928 -0.31 121.53 + 51. A(H 17,C 5,H 18) 116.19 -0.001378 0.52 116.72 + 52. A(C 3,C 6,C 7) 110.96 -0.000249 0.09 111.05 + 53. A(C 7,C 6,C 9) 110.22 0.000093 0.04 110.26 + 54. A(C 3,C 6,C 9) 111.41 -0.000097 0.00 111.41 + 55. A(C 9,C 6,H 19) 108.18 -0.000070 -0.11 108.08 + 56. A(C 7,C 6,H 19) 107.54 0.000054 -0.03 107.50 + 57. A(C 3,C 6,H 19) 108.39 0.000283 0.01 108.39 + 58. A(C 8,C 7,H 20) 119.39 0.000048 -0.00 119.39 + 59. A(C 6,C 7,H 20) 115.02 -0.000194 0.10 115.12 + 60. A(C 6,C 7,C 8) 125.59 0.000146 -0.10 125.49 + 61. A(H 21,C 8,H 22) 116.30 -0.001262 0.49 116.78 + 62. A(C 7,C 8,H 22) 121.75 0.000083 -0.07 121.68 + 63. A(C 7,C 8,H 21) 121.95 0.001179 -0.42 121.53 + 64. A(C 0,C 9,C 6) 124.16 -0.000471 -0.01 124.15 + 65. A(C 6,C 9,H 23) 116.02 0.000160 0.04 116.06 + 66. A(C 0,C 9,H 23) 119.81 0.000311 -0.03 119.79 + 67. D(H 11,C 1,C 0,C 9) -135.82 -0.000020 -0.53 -136.35 + 68. D(H 12,C 1,C 0,C 9) 110.03 0.000351 -0.93 109.10 + 69. D(H 11,C 1,C 0,H 10) 43.31 0.000169 -0.67 42.64 + 70. D(C 2,C 1,C 0,H 10) 165.82 -0.000076 -0.51 165.31 + 71. D(C 2,C 1,C 0,C 9) -13.32 -0.000265 -0.37 -13.69 + 72. D(C 3,C 2,C 1,H 11) 167.03 0.000254 0.62 167.65 + 73. D(H 13,C 2,C 1,H 12) 160.72 -0.000613 1.59 162.32 + 74. D(H 13,C 2,C 1,H 11) 45.78 -0.000262 1.22 47.00 + 75. D(H 13,C 2,C 1,C 0) -76.50 -0.000276 1.23 -75.27 + 76. D(C 3,C 2,C 1,C 0) 44.75 0.000240 0.64 45.39 + 77. D(C 3,C 2,C 1,H 12) -78.03 -0.000097 1.00 -77.03 + 78. D(C 6,C 3,C 2,C 1) -60.79 -0.000342 -0.42 -61.21 + 79. D(C 4,C 3,C 2,H 14) 52.46 0.000136 -0.65 51.81 + 80. D(C 4,C 3,C 2,H 13) -63.12 0.000310 -0.86 -63.98 + 81. D(C 6,C 3,C 2,H 14) 176.40 -0.000143 -0.64 175.77 + 82. D(C 6,C 3,C 2,H 13) 60.82 0.000031 -0.84 59.98 + 83. D(C 4,C 3,C 2,C 1) 175.27 -0.000064 -0.44 174.83 + 84. D(H 16,C 4,C 3,C 6) -59.27 0.000115 -0.63 -59.89 + 85. D(H 16,C 4,C 3,C 2) 64.23 0.000087 -0.77 63.46 + 86. D(C 5,C 4,C 3,H 15) 3.78 0.000197 -0.92 2.86 + 87. D(C 5,C 4,C 3,C 6) 121.72 0.000183 -0.80 120.92 + 88. D(C 5,C 4,C 3,C 2) -114.79 0.000155 -0.94 -115.72 + 89. D(H 18,C 5,C 4,H 16) -0.01 0.000009 -0.05 -0.06 + 90. D(H 18,C 5,C 4,C 3) 178.97 -0.000055 0.12 179.10 + 91. D(H 17,C 5,C 4,H 16) 179.60 -0.000002 -0.04 179.56 + 92. D(H 17,C 5,C 4,C 3) -1.41 -0.000066 0.13 -1.28 + 93. D(C 9,C 6,C 3,C 2) 43.11 0.000274 0.02 43.13 + 94. D(C 7,C 6,C 3,H 15) 48.86 -0.000211 0.38 49.24 + 95. D(C 7,C 6,C 3,C 4) -69.71 -0.000308 0.23 -69.48 + 96. D(C 9,C 6,C 3,C 4) 167.07 -0.000180 0.13 167.20 + 97. D(C 7,C 6,C 3,C 2) 166.32 0.000146 0.12 166.45 + 98. D(C 9,C 6,C 3,H 15) -74.35 -0.000082 0.28 -74.08 + 99. D(H 20,C 7,C 6,C 9) 62.73 -0.000080 -0.12 62.60 + 100. D(H 20,C 7,C 6,C 3) -61.17 0.000153 -0.22 -61.39 + 101. D(C 8,C 7,C 6,H 19) 1.06 -0.000017 -0.39 0.66 + 102. D(C 8,C 7,C 6,C 9) -116.67 -0.000015 -0.27 -116.93 + 103. D(C 8,C 7,C 6,C 3) 119.44 0.000218 -0.36 119.07 + 104. D(H 22,C 8,C 7,H 20) 0.34 0.000035 -0.06 0.28 + 105. D(H 22,C 8,C 7,C 6) 179.71 -0.000034 0.09 179.80 + 106. D(H 21,C 8,C 7,H 20) 179.93 0.000013 -0.02 179.91 + 107. D(H 21,C 8,C 7,C 6) -0.70 -0.000056 0.13 -0.58 + 108. D(H 23,C 9,C 6,C 7) 42.77 0.000292 0.05 42.82 + 109. D(H 23,C 9,C 6,C 3) 166.40 -0.000030 0.19 166.59 + 110. D(C 0,C 9,C 6,H 19) 106.38 0.000176 0.13 106.51 + 111. D(C 0,C 9,C 6,C 7) -136.30 0.000252 0.05 -136.25 + 112. D(C 0,C 9,C 6,C 3) -12.66 -0.000070 0.19 -12.48 + 113. D(H 23,C 9,C 0,H 10) -1.01 -0.000028 0.06 -0.95 + 114. D(H 23,C 9,C 0,C 1) 178.11 0.000162 -0.08 178.02 + 115. D(C 6,C 9,C 0,H 10) 178.02 0.000012 0.06 178.08 + 116. D(C 6,C 9,C 0,C 1) -2.86 0.000202 -0.08 -2.95 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.835 %) +Internal coordinates : 0.000 s ( 1.077 %) +B/P matrices and projection : 0.002 s (43.316 %) +Hessian update/contruction : 0.000 s ( 3.918 %) +Making the step : 0.001 s (12.347 %) +Converting the step to Cartesian: 0.000 s ( 1.541 %) +Storing new data : 0.000 s ( 0.464 %) +Checking convergence : 0.000 s ( 0.538 %) +Final printing : 0.002 s (35.945 %) +Total time : 0.005 s + +Time for energy+gradient : 5.527 s +Time for complete geometry iter : 6.174 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.007756 2.311203 0.276664 + C -0.458973 2.462036 0.573728 + C -1.287035 1.330744 -0.040966 + C -0.639155 -0.046424 0.206092 + C -1.517082 -1.163171 -0.288961 + C -2.087701 -2.107949 0.476119 + C 0.770296 -0.103014 -0.452949 + C 1.553109 -1.294118 0.043204 + C 2.012404 -2.298341 -0.720799 + C 1.549085 1.175979 -0.207750 + H 1.658420 3.184798 0.453103 + H -0.815390 3.447257 0.200134 + H -0.616095 2.501634 1.677418 + H -1.383646 1.489683 -1.138092 + H -2.318936 1.331394 0.366435 + H -0.499706 -0.165155 1.304754 + H -1.700557 -1.172998 -1.380546 + H -1.927184 -2.141429 1.566993 + H -2.733010 -2.890072 0.046371 + H 0.639035 -0.222788 -1.555257 + H 1.753303 -1.304390 1.131091 + H 1.832023 -2.324553 -1.808805 + H 2.581479 -3.137853 -0.291752 + H 2.627561 1.137529 -0.436228 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.904382 4.367541 0.522819 + 1 C 6.0000 0 12.011 -0.867334 4.652573 1.084189 + 2 C 6.0000 0 12.011 -2.432143 2.514741 -0.077415 + 3 C 6.0000 0 12.011 -1.207827 -0.087729 0.389457 + 4 C 6.0000 0 12.011 -2.866870 -2.198075 -0.546057 + 5 C 6.0000 0 12.011 -3.945183 -3.983447 0.899734 + 6 C 6.0000 0 12.011 1.455649 -0.194668 -0.855949 + 7 C 6.0000 0 12.011 2.934950 -2.445528 0.081644 + 8 C 6.0000 0 12.011 3.802892 -4.343236 -1.362112 + 9 C 6.0000 0 12.011 2.927346 2.222279 -0.392590 + 10 H 1.0000 0 1.008 3.133959 6.018396 0.856240 + 11 H 1.0000 0 1.008 -1.540864 6.514372 0.378199 + 12 H 1.0000 0 1.008 -1.164250 4.727403 3.169860 + 13 H 1.0000 0 1.008 -2.614712 2.815094 -2.150683 + 14 H 1.0000 0 1.008 -4.382154 2.515970 0.692462 + 15 H 1.0000 0 1.008 -0.944308 -0.312098 2.465627 + 16 H 1.0000 0 1.008 -3.213588 -2.216645 -2.608855 + 17 H 1.0000 0 1.008 -3.641851 -4.046714 2.961188 + 18 H 1.0000 0 1.008 -5.164640 -5.461444 0.087628 + 19 H 1.0000 0 1.008 1.207601 -0.421009 -2.939011 + 20 H 1.0000 0 1.008 3.313263 -2.464940 2.137452 + 21 H 1.0000 0 1.008 3.462021 -4.392769 -3.418147 + 22 H 1.0000 0 1.008 4.878288 -5.929682 -0.551332 + 23 H 1.0000 0 1.008 4.965371 2.149617 -0.824351 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504091644049 0.00000000 0.00000000 + C 2 1 0 1.530802536607 111.96733643 0.00000000 + C 3 2 1 1.541875065016 111.61939217 45.38750872 + C 4 3 2 1.504312703500 111.41409708 174.81969431 + C 5 4 3 1.342966344367 125.64381757 244.27914775 + C 4 3 2 1.556948436080 110.18316048 298.77096833 + C 7 4 3 1.509202100995 111.04389952 166.46167880 + C 8 7 4 1.342801871555 125.49255318 119.06660729 + C 1 2 3 1.347748963405 123.17054628 346.30775927 + H 1 2 3 1.103477408945 117.64755409 165.30768819 + H 2 1 3 1.112324695022 109.56966058 237.33125638 + H 2 1 3 1.115520302939 109.65286254 122.80238975 + H 3 2 1 1.112780931209 109.71307053 284.72560366 + H 3 2 1 1.109412800730 110.80864724 167.61291710 + H 4 3 2 1.113822383696 107.81042214 55.78226249 + H 5 4 3 1.106941029507 115.33100169 63.46339903 + H 6 5 4 1.103129264959 121.52630227 358.71981744 + H 6 5 4 1.101282197788 121.75474241 179.09462795 + H 7 4 3 1.116539413528 108.38317129 284.33870580 + H 8 7 4 1.106201274258 115.11952117 298.60271986 + H 9 8 7 1.103169676815 121.53254520 359.42449671 + H 9 8 7 1.101229271540 121.68204227 179.79831875 + H 10 1 2 1.103082827550 119.76882664 178.03396982 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842321287571 0.00000000 0.00000000 + C 2 1 0 2.892797559299 111.96733643 0.00000000 + C 3 2 1 2.913721605602 111.61939217 45.38750872 + C 4 3 2 2.842739029394 111.41409708 174.81969431 + C 5 4 3 2.537838597927 125.64381757 244.27914775 + C 4 3 2 2.942206148827 110.18316048 298.77096833 + C 7 4 3 2.851978651620 111.04389952 166.46167880 + C 8 7 4 2.537527789357 125.49255318 119.06660729 + C 1 2 3 2.546876438111 123.17054628 346.30775927 + H 1 2 3 2.085270097876 117.64755409 165.30768819 + H 2 1 3 2.101989045588 109.56966058 237.33125638 + H 2 1 3 2.108027869384 109.65286254 122.80238975 + H 3 2 1 2.102851207035 109.71307053 284.72560366 + H 3 2 1 2.096486362847 110.80864724 167.61291710 + H 4 3 2 2.104819267018 107.81042214 55.78226249 + H 5 4 3 2.091815392170 115.33100169 63.46339903 + H 6 5 4 2.084612201086 121.52630227 358.71981744 + H 6 5 4 2.081121749983 121.75474241 179.09462795 + H 7 4 3 2.109953709297 108.38317129 284.33870580 + H 8 7 4 2.090417457343 115.11952117 298.60271986 + H 9 8 7 2.084688568427 121.53254520 359.42449671 + H 9 8 7 2.081021733869 121.68204227 179.79831875 + H 10 1 2 2.084524447101 119.76882664 178.03396982 + + + + ************************************************************ + * 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 ... 4840 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12122 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1812 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.564803000037 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.257e-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 ... 104589 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6161140977280297 0.00e+00 1.55e-04 1.49e-03 4.68e-03 0.700 0.2 + 2 -388.6161611029701248 -4.70e-05 1.43e-04 1.35e-03 3.62e-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 -388.6161974650491970 -3.64e-05 3.75e-04 3.40e-03 2.62e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 4 -388.6162832623550116 -8.58e-05 8.20e-05 5.62e-04 9.83e-05 0.2 + 5 -388.6162820203298338 1.24e-06 5.32e-05 3.82e-04 3.40e-04 0.1 + 6 -388.6162837771252612 -1.76e-06 3.08e-05 2.32e-04 7.04e-05 0.1 + 7 -388.6162835535103000 2.24e-07 2.09e-05 1.61e-04 7.62e-05 0.1 + 8 -388.6162838633613887 -3.10e-07 8.06e-06 9.49e-05 1.74e-05 0.1 + 9 -388.6162838466313474 1.67e-08 5.61e-06 6.90e-05 4.05e-05 0.1 + 10 -388.6162838659728891 -1.93e-08 1.42e-06 1.13e-05 1.37e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61628387141462 Eh -10574.78670 eV + +Components: +Nuclear Repulsion : 506.56480300003665 Eh 13784.32907 eV +Electronic Energy : -895.18108687145127 Eh -24359.11577 eV +One Electron Energy: -1527.35347404407617 Eh -41561.40097 eV +Two Electron Energy: 632.17238717262489 Eh 17202.28520 eV + +Virial components: +Potential Energy : -772.48320090022321 Eh -21020.33655 eV +Kinetic Energy : 383.86691702880853 Eh 10445.54985 eV +Virial Ratio : 2.01237243073555 + +DFT components: +N(Alpha) : 37.000065417202 electrons +N(Beta) : 37.000065417202 electrons +N(Total) : 74.000130834403 electrons +E(X) : -56.310993510863 Eh +E(C) : -2.427057893501 Eh +E(XC) : -58.738051404363 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.9342e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1322e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4249e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6246e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3747e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.3626e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024745320 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641029191382 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000231839 0.000499104 0.000070183 + 2 C : -0.000140161 0.000465674 0.000150571 + 3 C : -0.000357768 0.000323689 -0.000038036 + 4 C : -0.000220325 -0.000010499 0.000059192 + 5 C : -0.000520139 -0.000297004 -0.000079409 + 6 C : -0.000483778 -0.000426186 0.000146286 + 7 C : 0.000231393 -0.000037812 -0.000144912 + 8 C : 0.000490384 -0.000343371 0.000028981 + 9 C : 0.000439596 -0.000458030 -0.000152269 + 10 C : 0.000430402 0.000299968 -0.000060022 + 11 H : 0.000074881 0.000105654 0.000019997 + 12 H : -0.000037686 0.000113193 0.000015666 + 13 H : -0.000034388 0.000117003 0.000074594 + 14 H : -0.000102538 0.000091195 -0.000052109 + 15 H : -0.000123429 0.000090437 0.000016769 + 16 H : -0.000066753 -0.000030059 0.000063258 + 17 H : -0.000134150 -0.000085231 -0.000067656 + 18 H : -0.000096275 -0.000102478 0.000060193 + 19 H : -0.000066039 -0.000073019 0.000009777 + 20 H : 0.000072247 -0.000030174 -0.000091700 + 21 H : 0.000130001 -0.000105928 0.000064113 + 22 H : 0.000087188 -0.000107180 -0.000061488 + 23 H : 0.000059573 -0.000079691 -0.000008891 + 24 H : 0.000135925 0.000080744 -0.000023090 + +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 ... 0.0017523010 +RMS gradient ... 0.0002065107 +MAX gradient ... 0.0005201391 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000247080 0.000101315 0.000006725 + 2 C : 0.000088490 -0.001063493 0.000120347 + 3 C : 0.000854180 0.000365839 0.000102071 + 4 C : 0.000099404 0.000510812 0.001429321 + 5 C : -0.000009867 -0.000295921 -0.000705737 + 6 C : 0.000264031 0.000828072 -0.000185504 + 7 C : -0.000580874 -0.000296650 -0.000683995 + 8 C : -0.000099505 0.000077851 0.000208255 + 9 C : -0.000274022 0.000708886 0.000185513 + 10 C : 0.000304781 -0.000005956 -0.000123556 + 11 H : -0.000062113 -0.000099547 -0.000009687 + 12 H : 0.000069163 0.000115807 -0.000151685 + 13 H : -0.000174273 0.000086549 -0.000057612 + 14 H : -0.000359181 0.000021984 0.000050855 + 15 H : -0.000150317 -0.000188766 -0.000140220 + 16 H : 0.000030172 0.000068101 -0.000193209 + 17 H : 0.000027286 -0.000167136 0.000125894 + 18 H : -0.000234123 -0.000397954 -0.000021092 + 19 H : -0.000058112 -0.000085343 0.000269968 + 20 H : 0.000364676 0.000127038 0.000068816 + 21 H : -0.000036392 -0.000020232 -0.000024977 + 22 H : 0.000214654 -0.000368852 -0.000006514 + 23 H : -0.000001576 -0.000080186 -0.000213022 + 24 H : -0.000029404 0.000057780 -0.000050956 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000449858 -0.0000856371 0.0002481041 + +Norm of the Cartesian gradient ... 0.0029237822 +RMS gradient ... 0.0003445710 +MAX gradient ... 0.0014293210 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.076 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.046 sec ( 4.3%) +RI-J Coulomb gradient .... 0.221 sec ( 20.5%) +XC gradient .... 0.776 sec ( 72.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641029191 Eh +Current gradient norm .... 0.002923782 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 .... 0.999094955 +Lowest eigenvalues of augmented Hessian: + -0.000034475 0.003270275 0.011296878 0.016704971 0.019072830 +Length of the computed step .... 0.042574068 +The final length of the internal step .... 0.042574068 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0039529030 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0105211167 RMS(Int)= 0.0039518150 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000017269 +Previously predicted energy change .... -0.000069128 +Actually observed energy change .... -0.000088929 +Ratio of predicted to observed change .... 1.286443787 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000889294 0.0000050000 NO + RMS gradient 0.0001673779 0.0001000000 NO + MAX gradient 0.0006748355 0.0003000000 NO + RMS step 0.0039529030 0.0020000000 NO + MAX step 0.0156558180 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.26 + Max(Dihed) 0.90 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) 1.5041 -0.000197 0.0007 1.5048 + 2. B(C 2,C 1) 1.5308 -0.000675 0.0015 1.5323 + 3. B(C 3,C 2) 1.5419 -0.000448 0.0015 1.5434 + 4. B(C 4,C 3) 1.5043 0.000260 -0.0005 1.5038 + 5. B(C 5,C 4) 1.3430 -0.000194 0.0004 1.3433 + 6. B(C 6,C 3) 1.5569 0.000013 0.0005 1.5574 + 7. B(C 7,C 6) 1.5092 -0.000303 0.0005 1.5097 + 8. B(C 8,C 7) 1.3428 -0.000193 0.0004 1.3432 + 9. B(C 9,C 6) 1.5174 -0.000049 0.0003 1.5177 + 10. B(C 9,C 0) 1.3477 -0.000092 0.0001 1.3478 + 11. B(H 10,C 0) 1.1035 -0.000117 0.0002 1.1037 + 12. B(H 11,C 1) 1.1123 0.000131 -0.0004 1.1119 + 13. B(H 12,C 1) 1.1155 -0.000030 -0.0000 1.1155 + 14. B(H 13,C 2) 1.1128 -0.000016 0.0000 1.1128 + 15. B(H 14,C 2) 1.1094 0.000087 -0.0002 1.1092 + 16. B(H 15,C 3) 1.1138 -0.000194 0.0003 1.1141 + 17. B(H 16,C 4) 1.1069 -0.000128 0.0002 1.1072 + 18. B(H 17,C 5) 1.1031 -0.000042 0.0000 1.1032 + 19. B(H 18,C 5) 1.1013 -0.000012 -0.0000 1.1013 + 20. B(H 19,C 6) 1.1165 -0.000124 0.0002 1.1167 + 21. B(H 20,C 7) 1.1062 -0.000032 0.0001 1.1063 + 22. B(H 21,C 8) 1.1032 -0.000019 0.0000 1.1032 + 23. B(H 22,C 8) 1.1012 -0.000023 -0.0000 1.1012 + 24. B(H 23,C 9) 1.1031 -0.000019 0.0000 1.1031 + 25. A(C 1,C 0,H 10) 117.65 -0.000006 -0.01 117.64 + 26. A(C 9,C 0,H 10) 119.17 -0.000025 -0.01 119.17 + 27. A(C 1,C 0,C 9) 123.17 0.000032 0.01 123.19 + 28. A(C 2,C 1,H 12) 110.32 -0.000072 -0.11 110.22 + 29. A(C 0,C 1,H 12) 109.65 0.000097 -0.09 109.56 + 30. A(H 11,C 1,H 12) 104.82 0.000003 0.11 104.93 + 31. A(C 2,C 1,H 11) 110.27 -0.000060 0.07 110.34 + 32. A(C 0,C 1,H 11) 109.57 -0.000203 0.04 109.61 + 33. A(C 0,C 1,C 2) 111.97 0.000218 -0.02 111.95 + 34. A(H 13,C 2,H 14) 106.33 -0.000133 0.16 106.50 + 35. A(C 3,C 2,H 14) 109.42 -0.000180 0.07 109.49 + 36. A(C 1,C 2,H 14) 110.81 0.000232 -0.00 110.81 + 37. A(C 1,C 2,C 3) 111.62 -0.000180 0.02 111.64 + 38. A(C 1,C 2,H 13) 109.71 0.000153 -0.07 109.64 + 39. A(C 3,C 2,H 13) 108.79 0.000109 -0.17 108.62 + 40. A(C 6,C 3,H 15) 107.48 0.000071 -0.04 107.44 + 41. A(C 4,C 3,H 15) 108.57 0.000137 -0.03 108.54 + 42. A(C 4,C 3,C 6) 111.23 -0.000115 0.08 111.30 + 43. A(C 2,C 3,C 4) 111.41 -0.000140 0.10 111.51 + 44. A(C 2,C 3,C 6) 110.18 0.000044 -0.07 110.11 + 45. A(C 2,C 3,H 15) 107.81 0.000018 -0.04 107.78 + 46. A(C 5,C 4,H 16) 119.02 -0.000055 0.06 119.08 + 47. A(C 3,C 4,H 16) 115.33 0.000225 -0.05 115.28 + 48. A(C 3,C 4,C 5) 125.64 -0.000171 -0.01 125.64 + 49. A(C 4,C 5,H 18) 121.75 0.000083 -0.08 121.67 + 50. A(C 4,C 5,H 17) 121.53 0.000435 -0.18 121.34 + 51. A(H 17,C 5,H 18) 116.72 -0.000517 0.26 116.98 + 52. A(C 3,C 6,C 7) 111.04 -0.000156 0.10 111.14 + 53. A(C 7,C 6,C 9) 110.24 -0.000024 0.07 110.30 + 54. A(C 3,C 6,C 9) 111.44 0.000011 -0.01 111.44 + 55. A(C 9,C 6,H 19) 108.08 -0.000229 0.03 108.11 + 56. A(C 7,C 6,H 19) 107.51 0.000083 -0.03 107.48 + 57. A(C 3,C 6,H 19) 108.38 0.000322 -0.17 108.22 + 58. A(C 8,C 7,H 20) 119.39 -0.000000 -0.00 119.39 + 59. A(C 6,C 7,H 20) 115.12 0.000007 0.03 115.15 + 60. A(C 6,C 7,C 8) 125.49 -0.000007 -0.03 125.46 + 61. A(H 21,C 8,H 22) 116.78 -0.000454 0.24 117.02 + 62. A(C 7,C 8,H 22) 121.68 0.000019 -0.03 121.65 + 63. A(C 7,C 8,H 21) 121.53 0.000435 -0.21 121.32 + 64. A(C 0,C 9,C 6) 124.19 -0.000302 0.05 124.24 + 65. A(C 6,C 9,H 23) 116.04 0.000188 -0.02 116.02 + 66. A(C 0,C 9,H 23) 119.77 0.000114 -0.03 119.74 + 67. D(H 11,C 1,C 0,C 9) -136.36 -0.000015 -0.07 -136.43 + 68. D(H 12,C 1,C 0,C 9) 109.11 0.000040 -0.18 108.93 + 69. D(H 11,C 1,C 0,H 10) 42.64 0.000025 -0.03 42.61 + 70. D(C 2,C 1,C 0,H 10) 165.31 -0.000047 0.08 165.38 + 71. D(C 2,C 1,C 0,C 9) -13.69 -0.000086 0.04 -13.66 + 72. D(C 3,C 2,C 1,H 11) 167.66 -0.000009 0.05 167.71 + 73. D(H 13,C 2,C 1,H 12) 162.30 -0.000205 0.41 162.72 + 74. D(H 13,C 2,C 1,H 11) 47.00 -0.000132 0.30 47.29 + 75. D(H 13,C 2,C 1,C 0) -75.27 0.000020 0.21 -75.07 + 76. D(C 3,C 2,C 1,C 0) 45.39 0.000143 -0.04 45.34 + 77. D(C 3,C 2,C 1,H 12) -77.03 -0.000082 0.16 -76.87 + 78. D(C 6,C 3,C 2,C 1) -61.23 -0.000145 -0.06 -61.29 + 79. D(C 4,C 3,C 2,H 14) 51.80 0.000023 -0.22 51.58 + 80. D(C 4,C 3,C 2,H 13) -63.98 0.000220 -0.36 -64.34 + 81. D(C 6,C 3,C 2,H 14) 175.75 -0.000193 -0.12 175.63 + 82. D(C 6,C 3,C 2,H 13) 59.97 0.000004 -0.25 59.72 + 83. D(C 4,C 3,C 2,C 1) 174.82 0.000071 -0.17 174.65 + 84. D(H 16,C 4,C 3,C 6) -59.90 0.000153 -0.71 -60.61 + 85. D(H 16,C 4,C 3,C 2) 63.46 0.000024 -0.69 62.78 + 86. D(C 5,C 4,C 3,H 15) 2.86 0.000111 -0.88 1.98 + 87. D(C 5,C 4,C 3,C 6) 120.92 0.000215 -0.90 120.02 + 88. D(C 5,C 4,C 3,C 2) -115.72 0.000087 -0.87 -116.59 + 89. D(H 18,C 5,C 4,H 16) -0.06 -0.000001 -0.03 -0.09 + 90. D(H 18,C 5,C 4,C 3) 179.09 -0.000063 0.16 179.26 + 91. D(H 17,C 5,C 4,H 16) 179.56 -0.000011 -0.01 179.56 + 92. D(H 17,C 5,C 4,C 3) -1.28 -0.000074 0.19 -1.09 + 93. D(C 9,C 6,C 3,C 2) 43.14 0.000185 0.15 43.29 + 94. D(C 7,C 6,C 3,H 15) 49.24 -0.000036 0.39 49.64 + 95. D(C 7,C 6,C 3,C 4) -69.48 -0.000181 0.41 -69.07 + 96. D(C 9,C 6,C 3,C 4) 167.20 -0.000045 0.27 167.47 + 97. D(C 7,C 6,C 3,C 2) 166.46 0.000050 0.30 166.76 + 98. D(C 9,C 6,C 3,H 15) -74.08 0.000099 0.25 -73.83 + 99. D(H 20,C 7,C 6,C 9) 62.61 0.000014 -0.19 62.42 + 100. D(H 20,C 7,C 6,C 3) -61.40 0.000126 -0.30 -61.70 + 101. D(C 8,C 7,C 6,H 19) 0.66 -0.000170 -0.18 0.48 + 102. D(C 8,C 7,C 6,C 9) -116.92 0.000070 -0.24 -117.17 + 103. D(C 8,C 7,C 6,C 3) 119.07 0.000182 -0.35 118.71 + 104. D(H 22,C 8,C 7,H 20) 0.28 0.000040 -0.04 0.24 + 105. D(H 22,C 8,C 7,C 6) 179.80 -0.000018 0.01 179.81 + 106. D(H 21,C 8,C 7,H 20) 179.91 0.000025 -0.01 179.90 + 107. D(H 21,C 8,C 7,C 6) -0.58 -0.000033 0.05 -0.53 + 108. D(H 23,C 9,C 6,C 7) 42.82 0.000168 -0.38 42.44 + 109. D(H 23,C 9,C 6,C 3) 166.60 -0.000041 -0.21 166.38 + 110. D(C 0,C 9,C 6,H 19) 106.52 0.000214 -0.39 106.13 + 111. D(C 0,C 9,C 6,C 7) -136.24 0.000167 -0.36 -136.61 + 112. D(C 0,C 9,C 6,C 3) -12.47 -0.000043 -0.20 -12.67 + 113. D(H 23,C 9,C 0,H 10) -0.95 -0.000022 0.04 -0.91 + 114. D(H 23,C 9,C 0,C 1) 178.03 0.000018 0.09 178.12 + 115. D(C 6,C 9,C 0,H 10) 178.08 -0.000020 0.03 178.11 + 116. D(C 6,C 9,C 0,C 1) -2.94 0.000021 0.07 -2.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.966 %) +Internal coordinates : 0.000 s ( 1.251 %) +B/P matrices and projection : 0.001 s (29.844 %) +Hessian update/contruction : 0.000 s ( 5.157 %) +Making the step : 0.001 s (14.900 %) +Converting the step to Cartesian: 0.000 s ( 1.470 %) +Storing new data : 0.000 s ( 0.395 %) +Checking convergence : 0.000 s ( 0.636 %) +Final printing : 0.002 s (45.359 %) +Total time : 0.005 s + +Time for energy+gradient : 5.843 s +Time for complete geometry iter : 6.484 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.007952 2.312686 0.279595 + C -0.460441 2.466627 0.570349 + C -1.287817 1.333947 -0.046367 + C -0.641627 -0.044857 0.205592 + C -1.518552 -1.162870 -0.286784 + C -2.077036 -2.114833 0.478989 + C 0.770007 -0.102425 -0.449830 + C 1.551087 -1.296584 0.043133 + C 2.005084 -2.301424 -0.723874 + C 1.549438 1.175810 -0.200976 + H 1.659665 3.185342 0.458290 + H -0.813892 3.451969 0.195393 + H -0.620880 2.504618 1.673579 + H -1.375333 1.489970 -1.144684 + H -2.321644 1.337219 0.355480 + H -0.504233 -0.160352 1.305183 + H -1.709591 -1.168778 -1.377337 + H -1.905967 -2.148718 1.568278 + H -2.720342 -2.898779 0.049597 + H 0.638362 -0.219643 -1.552563 + H 1.753976 -1.309375 1.130553 + H 1.819788 -2.321798 -1.811202 + H 2.572824 -3.143028 -0.297200 + H 2.629169 1.135277 -0.423197 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.904753 4.370344 0.528358 + 1 C 6.0000 0 12.011 -0.870107 4.661250 1.077803 + 2 C 6.0000 0 12.011 -2.433622 2.520795 -0.087620 + 3 C 6.0000 0 12.011 -1.212498 -0.084767 0.388512 + 4 C 6.0000 0 12.011 -2.869648 -2.197507 -0.541942 + 5 C 6.0000 0 12.011 -3.925028 -3.996454 0.905158 + 6 C 6.0000 0 12.011 1.455102 -0.193555 -0.850056 + 7 C 6.0000 0 12.011 2.931130 -2.450188 0.081510 + 8 C 6.0000 0 12.011 3.789060 -4.349060 -1.367923 + 9 C 6.0000 0 12.011 2.928013 2.221958 -0.379790 + 10 H 1.0000 0 1.008 3.136312 6.019423 0.866042 + 11 H 1.0000 0 1.008 -1.538032 6.523277 0.369239 + 12 H 1.0000 0 1.008 -1.173293 4.733043 3.162607 + 13 H 1.0000 0 1.008 -2.599002 2.815635 -2.163140 + 14 H 1.0000 0 1.008 -4.387272 2.526978 0.671760 + 15 H 1.0000 0 1.008 -0.952862 -0.303021 2.466439 + 16 H 1.0000 0 1.008 -3.230660 -2.208671 -2.602791 + 17 H 1.0000 0 1.008 -3.601755 -4.060489 2.963616 + 18 H 1.0000 0 1.008 -5.140702 -5.477899 0.093726 + 19 H 1.0000 0 1.008 1.206329 -0.415066 -2.933918 + 20 H 1.0000 0 1.008 3.314534 -2.474359 2.136435 + 21 H 1.0000 0 1.008 3.438901 -4.387563 -3.422675 + 22 H 1.0000 0 1.008 4.861934 -5.939463 -0.561626 + 23 H 1.0000 0 1.008 4.968410 2.145363 -0.799727 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504796630624 0.00000000 0.00000000 + C 2 1 0 1.532270859635 111.93257573 0.00000000 + C 3 2 1 1.543420032907 111.62925148 45.34419947 + C 4 3 2 1.503791110462 111.50424237 174.65838596 + C 5 4 3 1.343332868964 125.63717456 243.40704490 + C 4 3 2 1.557434318824 110.10860910 298.71802374 + C 7 4 3 1.509673928945 111.14739441 166.76109245 + C 8 7 4 1.343173685766 125.46244113 118.71902232 + C 1 2 3 1.347829458263 123.17571727 346.34967675 + H 1 2 3 1.103716018943 117.64685548 165.39030948 + H 2 1 3 1.111943575318 109.61363971 237.22122074 + H 2 1 3 1.115482455018 109.56826348 122.58189061 + H 3 2 1 1.112790710622 109.63771126 284.93377050 + H 3 2 1 1.109184539164 110.81093975 167.67228349 + H 4 3 2 1.114144249193 107.77928021 55.62869488 + H 5 4 3 1.107175895836 115.28324764 62.77789568 + H 6 5 4 1.103160760397 121.34457131 358.90643633 + H 6 5 4 1.101268911328 121.67176650 179.25769335 + H 7 4 3 1.116731518587 108.21542237 284.56095596 + H 8 7 4 1.106258990571 115.15128176 298.30771391 + H 9 8 7 1.103191818107 121.32377099 359.47144828 + H 9 8 7 1.101216784926 121.65130565 179.81037584 + H 10 1 2 1.103107325127 119.73924989 178.12510007 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843653519127 0.00000000 0.00000000 + C 2 1 0 2.895572287698 111.93257573 0.00000000 + C 3 2 1 2.916641171802 111.62925148 45.34419947 + C 4 3 2 2.841753361399 111.50424237 174.65838596 + C 5 4 3 2.538531229037 125.63717456 243.40704490 + C 4 3 2 2.943124334148 110.10860910 298.71802374 + C 7 4 3 2.852870277228 111.14739441 166.76109245 + C 8 7 4 2.538230416387 125.46244113 118.71902232 + C 1 2 3 2.547028551348 123.17571727 346.34967675 + H 1 2 3 2.085721005425 117.64685548 165.39030948 + H 2 1 3 2.101268833724 109.61363971 237.22122074 + H 2 1 3 2.107956347178 109.56826348 122.58189061 + H 3 2 1 2.102869687446 109.63771126 284.93377050 + H 3 2 1 2.096055010999 110.81093975 167.67228349 + H 4 3 2 2.105427504659 107.77928021 55.62869488 + H 5 4 3 2.092259225209 115.28324764 62.77789568 + H 6 5 4 2.084671718838 121.34457131 358.90643633 + H 6 5 4 2.081096642211 121.67176650 179.25769335 + H 7 4 3 2.110316735247 108.21542237 284.56095596 + H 8 7 4 2.090526525367 115.15128176 298.30771391 + H 9 8 7 2.084730409406 121.32377099 359.47144828 + H 9 8 7 2.080998137587 121.65130565 179.81037584 + H 10 1 2 2.084570740812 119.73924989 178.12510007 + + + + ************************************************************ + * 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 ... 4839 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12120 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1812 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 309 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.467048152771 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.288e-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 ... 104592 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6161913330952871 0.00e+00 1.12e-04 9.55e-04 3.49e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -388.6162227052587355 -3.14e-05 3.62e-04 3.08e-03 2.74e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 3 -388.6163049429265470 -8.22e-05 8.49e-05 4.31e-04 1.66e-04 0.2 + 4 -388.6163062295409532 -1.29e-06 5.23e-05 4.31e-04 1.12e-04 0.1 + 5 -388.6163057604007349 4.69e-07 3.74e-05 3.12e-04 2.10e-04 0.1 + 6 -388.6163064531904752 -6.93e-07 1.87e-05 1.36e-04 2.72e-05 0.2 + 7 -388.6163063904674004 6.27e-08 1.25e-05 1.12e-04 4.40e-05 0.1 + 8 -388.6163064845891881 -9.41e-08 6.62e-06 6.50e-05 1.54e-05 0.1 + 9 -388.6163064791074362 5.48e-09 4.59e-06 4.37e-05 3.02e-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 : -388.61630648688646 Eh -10574.78731 eV + +Components: +Nuclear Repulsion : 506.46704815277116 Eh 13781.66903 eV +Electronic Energy : -895.08335463965761 Eh -24356.45634 eV +One Electron Energy: -1527.16101836640746 Eh -41556.16398 eV +Two Electron Energy: 632.07766372674985 Eh 17199.70765 eV + +Virial components: +Potential Energy : -772.47382901133301 Eh -21020.08153 eV +Kinetic Energy : 383.85752252444655 Eh 10445.29422 eV +Virial Ratio : 2.01239726638974 + +DFT components: +N(Alpha) : 37.000068587640 electrons +N(Beta) : 37.000068587640 electrons +N(Total) : 74.000137175281 electrons +E(X) : -56.308717294429 Eh +E(C) : -2.426869579936 Eh +E(XC) : -58.735586874365 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4818e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3686e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5893e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7434e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.0211e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7300e-05 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: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024744537 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641051024349 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232215 0.000498460 0.000070979 + 2 C : -0.000140258 0.000465348 0.000149496 + 3 C : -0.000357775 0.000323500 -0.000039988 + 4 C : -0.000221421 -0.000009757 0.000059032 + 5 C : -0.000520942 -0.000296431 -0.000078322 + 6 C : -0.000484497 -0.000426788 0.000148051 + 7 C : 0.000231901 -0.000037208 -0.000144392 + 8 C : 0.000491162 -0.000342863 0.000028206 + 9 C : 0.000440289 -0.000458035 -0.000154261 + 10 C : 0.000431114 0.000299609 -0.000057875 + 11 H : 0.000074908 0.000105427 0.000020221 + 12 H : -0.000037638 0.000113176 0.000015409 + 13 H : -0.000034550 0.000117053 0.000074189 + 14 H : -0.000102277 0.000091097 -0.000052337 + 15 H : -0.000123705 0.000090367 0.000016081 + 16 H : -0.000067171 -0.000029752 0.000063129 + 17 H : -0.000134285 -0.000084910 -0.000067332 + 18 H : -0.000096744 -0.000102720 0.000060729 + 19 H : -0.000066150 -0.000073248 0.000009909 + 20 H : 0.000072380 -0.000029995 -0.000091429 + 21 H : 0.000130171 -0.000105688 0.000063953 + 22 H : 0.000087473 -0.000107325 -0.000062058 + 23 H : 0.000059651 -0.000079781 -0.000009156 + 24 H : 0.000136147 0.000080464 -0.000022233 + +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 ... 0.0017533181 +RMS gradient ... 0.0002066305 +MAX gradient ... 0.0005209419 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000040457 0.000070999 0.000014579 + 2 C : -0.000084368 0.000044986 0.000160995 + 3 C : -0.000138332 0.000466426 0.000152500 + 4 C : -0.000031091 -0.000307061 0.000644790 + 5 C : 0.000088877 -0.000101430 -0.000456936 + 6 C : -0.000035120 0.000200549 0.000195741 + 7 C : -0.000361861 -0.000156990 -0.000459968 + 8 C : -0.000017331 0.000101446 0.000231755 + 9 C : 0.000035154 0.000012470 -0.000068212 + 10 C : 0.000316065 0.000084279 -0.000140170 + 11 H : 0.000034020 0.000024447 0.000002861 + 12 H : 0.000188509 0.000012481 -0.000081815 + 13 H : -0.000113375 -0.000104163 -0.000057544 + 14 H : -0.000076162 -0.000082807 0.000010817 + 15 H : -0.000053111 -0.000144675 -0.000107322 + 16 H : 0.000021473 0.000075913 -0.000055567 + 17 H : 0.000064062 -0.000062414 0.000000180 + 18 H : -0.000030989 -0.000108125 0.000021020 + 19 H : -0.000040324 -0.000023434 0.000003079 + 20 H : 0.000174776 0.000083035 0.000029939 + 21 H : -0.000015538 -0.000058024 -0.000002061 + 22 H : 0.000028157 -0.000046909 -0.000015061 + 23 H : 0.000020645 -0.000031531 -0.000013100 + 24 H : -0.000014590 0.000050531 -0.000010502 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000402491 -0.0000798524 0.0002324842 + +Norm of the Cartesian gradient ... 0.0013730396 +RMS gradient ... 0.0001618143 +MAX gradient ... 0.0006447904 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.711 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.7%) +RI-J Coulomb gradient .... 0.149 sec ( 20.9%) +XC gradient .... 0.502 sec ( 70.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641051024 Eh +Current gradient norm .... 0.001373040 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 .... 0.999562071 +Lowest eigenvalues of augmented Hessian: + -0.000009906 0.003271504 0.007756440 0.016658690 0.019788321 +Length of the computed step .... 0.029604627 +The final length of the internal step .... 0.029604627 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0027487206 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0069707751 RMS(Int)= 0.0027484188 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004958 +Previously predicted energy change .... -0.000017269 +Actually observed energy change .... -0.000021833 +Ratio of predicted to observed change .... 1.264318611 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000218330 0.0000050000 NO + RMS gradient 0.0000825433 0.0001000000 YES + MAX gradient 0.0002861960 0.0003000000 YES + RMS step 0.0027487206 0.0020000000 NO + MAX step 0.0128771365 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.12 + Max(Dihed) 0.74 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) 1.5048 0.000152 0.0000 1.5048 + 2. B(C 2,C 1) 1.5323 0.000072 0.0004 1.5327 + 3. B(C 3,C 2) 1.5434 0.000286 0.0001 1.5435 + 4. B(C 4,C 3) 1.5038 0.000118 -0.0003 1.5035 + 5. B(C 5,C 4) 1.3433 0.000121 0.0000 1.3434 + 6. B(C 6,C 3) 1.5574 0.000230 -0.0002 1.5573 + 7. B(C 7,C 6) 1.5097 0.000088 0.0001 1.5097 + 8. B(C 8,C 7) 1.3432 0.000135 0.0000 1.3432 + 9. B(C 9,C 6) 1.5177 0.000244 -0.0002 1.5174 + 10. B(C 9,C 0) 1.3478 0.000083 -0.0000 1.3478 + 11. B(H 10,C 0) 1.1037 0.000040 0.0000 1.1038 + 12. B(H 11,C 1) 1.1119 -0.000022 -0.0001 1.1119 + 13. B(H 12,C 1) 1.1155 -0.000045 0.0001 1.1156 + 14. B(H 13,C 2) 1.1128 -0.000017 0.0000 1.1128 + 15. B(H 14,C 2) 1.1092 0.000009 -0.0001 1.1091 + 16. B(H 15,C 3) 1.1141 -0.000060 0.0002 1.1144 + 17. B(H 16,C 4) 1.1072 -0.000012 0.0001 1.1073 + 18. B(H 17,C 5) 1.1032 0.000020 -0.0000 1.1032 + 19. B(H 18,C 5) 1.1013 0.000038 -0.0000 1.1012 + 20. B(H 19,C 6) 1.1167 -0.000058 0.0002 1.1169 + 21. B(H 20,C 7) 1.1063 -0.000005 0.0000 1.1063 + 22. B(H 21,C 8) 1.1032 0.000012 -0.0000 1.1032 + 23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1012 + 24. B(H 23,C 9) 1.1031 -0.000013 0.0000 1.1031 + 25. A(C 1,C 0,H 10) 117.65 0.000003 -0.00 117.64 + 26. A(C 9,C 0,H 10) 119.17 -0.000030 0.00 119.17 + 27. A(C 1,C 0,C 9) 123.18 0.000026 0.00 123.18 + 28. A(C 2,C 1,H 12) 110.22 -0.000169 0.01 110.22 + 29. A(C 0,C 1,H 12) 109.57 0.000110 -0.07 109.50 + 30. A(H 11,C 1,H 12) 104.93 0.000082 -0.00 104.92 + 31. A(C 2,C 1,H 11) 110.35 0.000086 -0.00 110.34 + 32. A(C 0,C 1,H 11) 109.61 -0.000195 0.08 109.69 + 33. A(C 0,C 1,C 2) 111.93 0.000085 -0.01 111.92 + 34. A(H 13,C 2,H 14) 106.49 -0.000030 0.07 106.56 + 35. A(C 3,C 2,H 14) 109.49 -0.000117 0.05 109.54 + 36. A(C 1,C 2,H 14) 110.81 0.000181 -0.06 110.75 + 37. A(C 1,C 2,C 3) 111.63 -0.000074 0.03 111.66 + 38. A(C 1,C 2,H 13) 109.64 0.000088 -0.05 109.58 + 39. A(C 3,C 2,H 13) 108.62 -0.000049 -0.03 108.59 + 40. A(C 6,C 3,H 15) 107.44 0.000043 -0.03 107.41 + 41. A(C 4,C 3,H 15) 108.54 0.000060 -0.05 108.49 + 42. A(C 4,C 3,C 6) 111.30 -0.000052 0.05 111.35 + 43. A(C 2,C 3,C 4) 111.50 0.000028 0.02 111.53 + 44. A(C 2,C 3,C 6) 110.11 -0.000049 0.00 110.11 + 45. A(C 2,C 3,H 15) 107.78 -0.000027 0.00 107.78 + 46. A(C 5,C 4,H 16) 119.08 0.000068 0.00 119.08 + 47. A(C 3,C 4,H 16) 115.28 0.000099 -0.03 115.25 + 48. A(C 3,C 4,C 5) 125.64 -0.000167 0.03 125.67 + 49. A(C 4,C 5,H 18) 121.67 -0.000049 -0.01 121.66 + 50. A(C 4,C 5,H 17) 121.34 0.000135 -0.08 121.27 + 51. A(H 17,C 5,H 18) 116.98 -0.000086 0.09 117.07 + 52. A(C 3,C 6,C 7) 111.15 -0.000054 0.05 111.20 + 53. A(C 7,C 6,C 9) 110.30 -0.000045 0.04 110.34 + 54. A(C 3,C 6,C 9) 111.43 0.000042 0.00 111.43 + 55. A(C 9,C 6,H 19) 108.11 -0.000140 0.05 108.16 + 56. A(C 7,C 6,H 19) 107.48 0.000056 -0.02 107.46 + 57. A(C 3,C 6,H 19) 108.22 0.000142 -0.12 108.10 + 58. A(C 8,C 7,H 20) 119.39 -0.000035 0.01 119.39 + 59. A(C 6,C 7,H 20) 115.15 0.000056 -0.00 115.15 + 60. A(C 6,C 7,C 8) 125.46 -0.000021 -0.00 125.46 + 61. A(H 21,C 8,H 22) 117.02 -0.000058 0.08 117.10 + 62. A(C 7,C 8,H 22) 121.65 -0.000000 -0.01 121.64 + 63. A(C 7,C 8,H 21) 121.32 0.000058 -0.07 121.25 + 64. A(C 0,C 9,C 6) 124.23 -0.000083 0.04 124.27 + 65. A(C 6,C 9,H 23) 116.02 0.000085 -0.03 115.99 + 66. A(C 0,C 9,H 23) 119.74 -0.000002 -0.01 119.73 + 67. D(H 11,C 1,C 0,C 9) -136.43 -0.000012 -0.12 -136.55 + 68. D(H 12,C 1,C 0,C 9) 108.93 -0.000062 -0.12 108.81 + 69. D(H 11,C 1,C 0,H 10) 42.61 -0.000034 -0.03 42.58 + 70. D(C 2,C 1,C 0,H 10) 165.39 -0.000005 0.01 165.40 + 71. D(C 2,C 1,C 0,C 9) -13.65 0.000017 -0.08 -13.73 + 72. D(C 3,C 2,C 1,H 11) 167.71 -0.000111 0.11 167.81 + 73. D(H 13,C 2,C 1,H 12) 162.72 -0.000009 0.16 162.89 + 74. D(H 13,C 2,C 1,H 11) 47.30 -0.000060 0.16 47.46 + 75. D(H 13,C 2,C 1,C 0) -75.07 0.000071 0.08 -74.99 + 76. D(C 3,C 2,C 1,C 0) 45.34 0.000020 0.02 45.36 + 77. D(C 3,C 2,C 1,H 12) -76.87 -0.000060 0.11 -76.76 + 78. D(C 6,C 3,C 2,C 1) -61.28 -0.000016 0.00 -61.28 + 79. D(C 4,C 3,C 2,H 14) 51.58 -0.000031 -0.06 51.52 + 80. D(C 4,C 3,C 2,H 13) -64.34 0.000097 -0.15 -64.48 + 81. D(C 6,C 3,C 2,H 14) 175.64 -0.000113 0.02 175.66 + 82. D(C 6,C 3,C 2,H 13) 59.72 0.000014 -0.07 59.66 + 83. D(C 4,C 3,C 2,C 1) 174.66 0.000066 -0.08 174.58 + 84. D(H 16,C 4,C 3,C 6) -60.61 0.000112 -0.62 -61.22 + 85. D(H 16,C 4,C 3,C 2) 62.78 0.000031 -0.56 62.22 + 86. D(C 5,C 4,C 3,H 15) 1.98 0.000083 -0.70 1.28 + 87. D(C 5,C 4,C 3,C 6) 120.02 0.000142 -0.74 119.29 + 88. D(C 5,C 4,C 3,C 2) -116.59 0.000062 -0.68 -117.27 + 89. D(H 18,C 5,C 4,H 16) -0.09 -0.000004 -0.01 -0.10 + 90. D(H 18,C 5,C 4,C 3) 179.26 -0.000036 0.11 179.37 + 91. D(H 17,C 5,C 4,H 16) 179.56 -0.000014 0.01 179.57 + 92. D(H 17,C 5,C 4,C 3) -1.09 -0.000045 0.14 -0.96 + 93. D(C 9,C 6,C 3,C 2) 43.29 0.000057 -0.00 43.29 + 94. D(C 7,C 6,C 3,H 15) 49.64 0.000025 0.10 49.74 + 95. D(C 7,C 6,C 3,C 4) -69.06 -0.000045 0.15 -68.91 + 96. D(C 9,C 6,C 3,C 4) 167.47 0.000021 0.06 167.53 + 97. D(C 7,C 6,C 3,C 2) 166.76 -0.000010 0.09 166.85 + 98. D(C 9,C 6,C 3,H 15) -73.83 0.000091 0.01 -73.81 + 99. D(H 20,C 7,C 6,C 9) 62.42 0.000045 -0.20 62.22 + 100. D(H 20,C 7,C 6,C 3) -61.69 0.000061 -0.27 -61.96 + 101. D(C 8,C 7,C 6,H 19) 0.48 -0.000090 -0.15 0.33 + 102. D(C 8,C 7,C 6,C 9) -117.17 0.000070 -0.21 -117.38 + 103. D(C 8,C 7,C 6,C 3) 118.72 0.000086 -0.28 118.44 + 104. D(H 22,C 8,C 7,H 20) 0.24 0.000012 -0.01 0.23 + 105. D(H 22,C 8,C 7,C 6) 179.81 -0.000014 0.01 179.82 + 106. D(H 21,C 8,C 7,H 20) 179.90 0.000013 -0.00 179.90 + 107. D(H 21,C 8,C 7,C 6) -0.53 -0.000013 0.01 -0.52 + 108. D(H 23,C 9,C 6,C 7) 42.45 0.000039 -0.15 42.30 + 109. D(H 23,C 9,C 6,C 3) 166.39 -0.000032 -0.05 166.34 + 110. D(C 0,C 9,C 6,H 19) 106.14 0.000098 -0.18 105.96 + 111. D(C 0,C 9,C 6,C 7) -136.61 0.000058 -0.16 -136.76 + 112. D(C 0,C 9,C 6,C 3) -12.66 -0.000013 -0.06 -12.72 + 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000010 0.01 -0.89 + 114. D(H 23,C 9,C 0,C 1) 178.13 -0.000033 0.10 178.22 + 115. D(C 6,C 9,C 0,H 10) 178.12 -0.000029 0.01 178.13 + 116. D(C 6,C 9,C 0,C 1) -2.86 -0.000052 0.10 -2.75 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.370 %) +Internal coordinates : 0.000 s ( 0.431 %) +B/P matrices and projection : 0.001 s (19.869 %) +Hessian update/contruction : 0.000 s ( 4.931 %) +Making the step : 0.001 s (14.711 %) +Converting the step to Cartesian: 0.000 s ( 1.500 %) +Storing new data : 0.000 s ( 0.370 %) +Checking convergence : 0.000 s ( 0.411 %) +Final printing : 0.003 s (57.181 %) +Total time : 0.005 s + +Time for energy+gradient : 5.396 s +Time for complete geometry iter : 6.017 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.007913 2.313810 0.279777 + C -0.460697 2.468851 0.568873 + C -1.287719 1.335878 -0.048683 + C -0.642799 -0.043291 0.204871 + C -1.519892 -1.161245 -0.286491 + C -2.068977 -2.119860 0.477834 + C 0.769772 -0.101913 -0.448061 + C 1.549668 -1.297212 0.044236 + C 1.999570 -2.303851 -0.722865 + C 1.549250 1.175844 -0.198328 + H 1.660088 3.186063 0.458976 + H -0.814345 3.454188 0.194335 + H -0.621252 2.506409 1.672171 + H -1.371972 1.491620 -1.147318 + H -2.322093 1.340988 0.351534 + H -0.506694 -0.158250 1.304896 + H -1.718042 -1.162178 -1.375907 + H -1.889884 -2.157428 1.565710 + H -2.711590 -2.904219 0.048286 + H 0.637601 -0.219091 -1.550900 + H 1.755125 -1.309241 1.131214 + H 1.810916 -2.323766 -1.809621 + H 2.566556 -3.146129 -0.296596 + H 2.629497 1.134025 -0.417941 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.904680 4.372466 0.528702 + 1 C 6.0000 0 12.011 -0.870591 4.665452 1.075013 + 2 C 6.0000 0 12.011 -2.433436 2.524443 -0.091998 + 3 C 6.0000 0 12.011 -1.214714 -0.081808 0.387149 + 4 C 6.0000 0 12.011 -2.872179 -2.194436 -0.541389 + 5 C 6.0000 0 12.011 -3.909799 -4.005955 0.902976 + 6 C 6.0000 0 12.011 1.454657 -0.192587 -0.846712 + 7 C 6.0000 0 12.011 2.928448 -2.451375 0.083594 + 8 C 6.0000 0 12.011 3.778640 -4.353648 -1.366018 + 9 C 6.0000 0 12.011 2.927658 2.222024 -0.374786 + 10 H 1.0000 0 1.008 3.137112 6.020786 0.867339 + 11 H 1.0000 0 1.008 -1.538890 6.527469 0.367240 + 12 H 1.0000 0 1.008 -1.173996 4.736427 3.159946 + 13 H 1.0000 0 1.008 -2.592651 2.818754 -2.168118 + 14 H 1.0000 0 1.008 -4.388120 2.534100 0.664303 + 15 H 1.0000 0 1.008 -0.957513 -0.299049 2.465896 + 16 H 1.0000 0 1.008 -3.246630 -2.196197 -2.600088 + 17 H 1.0000 0 1.008 -3.571363 -4.076948 2.958764 + 18 H 1.0000 0 1.008 -5.124163 -5.488179 0.091246 + 19 H 1.0000 0 1.008 1.204891 -0.414023 -2.930777 + 20 H 1.0000 0 1.008 3.316706 -2.474106 2.137684 + 21 H 1.0000 0 1.008 3.422135 -4.391281 -3.419688 + 22 H 1.0000 0 1.008 4.850088 -5.945323 -0.560486 + 23 H 1.0000 0 1.008 4.969028 2.142997 -0.789795 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504802477848 0.00000000 0.00000000 + C 2 1 0 1.532634450636 111.90418724 0.00000000 + C 3 2 1 1.543475634523 111.64651015 45.36439064 + C 4 3 2 1.503512490242 111.52894620 174.58241074 + C 5 4 3 1.343364689507 125.66888455 242.72414959 + C 4 3 2 1.557276927792 110.10669598 298.72635237 + C 7 4 3 1.509746425327 111.20208859 166.84735625 + C 8 7 4 1.343197588652 125.46080218 118.44223673 + C 1 2 3 1.347810995719 123.16961682 346.27435271 + H 1 2 3 1.103752911868 117.64859023 165.40117976 + H 2 1 3 1.111861086223 109.69482320 237.17887283 + H 2 1 3 1.115552295221 109.50785965 122.53259386 + H 3 2 1 1.112813358090 109.58467674 285.01106476 + H 3 2 1 1.109112224542 110.75926500 167.73009417 + H 4 3 2 1.114358763541 107.78070740 55.59944731 + H 5 4 3 1.107290859197 115.24898096 62.21724539 + H 6 5 4 1.103158944900 121.26693554 359.04365756 + H 6 5 4 1.101219638456 121.65820280 179.37174546 + H 7 4 3 1.116895375338 108.09593941 284.57918491 + H 8 7 4 1.106290200292 115.14636574 298.04294145 + H 9 8 7 1.103188593712 121.25470407 359.48378835 + H 9 8 7 1.101185902399 121.64248630 179.81559366 + H 10 1 2 1.103137419534 119.73132286 178.22167422 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843664568778 0.00000000 0.00000000 + C 2 1 0 2.896259375114 111.90418724 0.00000000 + C 3 2 1 2.916746243630 111.64651015 45.36439064 + C 4 3 2 2.841226845487 111.52894620 174.58241074 + C 5 4 3 2.538591361148 125.66888455 242.72414959 + C 4 3 2 2.942826908200 110.10669598 298.72635237 + C 7 4 3 2.853007275534 111.20208859 166.84735625 + C 8 7 4 2.538275586295 125.46080218 118.44223673 + C 1 2 3 2.546993662196 123.16961682 346.27435271 + H 1 2 3 2.085790722950 117.64859023 165.40117976 + H 2 1 3 2.101112951925 109.69482320 237.17887283 + H 2 1 3 2.108088326035 109.50785965 122.53259386 + H 3 2 1 2.102912484959 109.58467674 285.01106476 + H 3 2 1 2.095918356169 110.75926500 167.73009417 + H 4 3 2 2.105832878027 107.78070740 55.59944731 + H 5 4 3 2.092476474477 115.24898096 62.21724539 + H 6 5 4 2.084668288047 121.26693554 359.04365756 + H 6 5 4 2.081003529977 121.65820280 179.37174546 + H 7 4 3 2.110626379632 108.09593941 284.57918491 + H 8 7 4 2.090585503193 115.14636574 298.04294145 + H 9 8 7 2.084724316181 121.25470407 359.48378835 + H 9 8 7 2.080939778068 121.64248630 179.81559366 + H 10 1 2 2.084627610999 119.73132286 178.22167422 + + + + ************************************************************ + * 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 ... 4838 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12116 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1811 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 309 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.79 + MB left = 4086.21 + 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= 506.493490435047 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.297e-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 ... 104593 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162463607780637 0.00e+00 2.68e-04 2.79e-03 3.82e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6163021319664495 -5.58e-05 1.48e-04 1.06e-03 3.75e-04 0.1 + 3 -388.6163085542735871 -6.42e-06 2.23e-05 1.89e-04 3.05e-05 0.1 + 4 -388.6163085143825811 3.99e-08 1.06e-05 1.43e-04 7.77e-05 0.1 + 5 -388.6163085885409600 -7.42e-08 1.14e-05 1.10e-04 1.93e-05 0.1 + 6 -388.6163085840703388 4.47e-09 5.12e-06 4.72e-05 1.39e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61630859263448 Eh -10574.78737 eV + +Components: +Nuclear Repulsion : 506.49349043504719 Eh 13782.38856 eV +Electronic Energy : -895.10979902768167 Eh -24357.17593 eV +One Electron Energy: -1527.21448508593244 Eh -41557.61889 eV +Two Electron Energy: 632.10468605825076 Eh 17200.44296 eV + +Virial components: +Potential Energy : -772.47355310907221 Eh -21020.07402 eV +Kinetic Energy : 383.85724451643773 Eh 10445.28665 eV +Virial Ratio : 2.01239800510263 + +DFT components: +N(Alpha) : 37.000069161371 electrons +N(Beta) : 37.000069161371 electrons +N(Total) : 74.000138322743 electrons +E(X) : -56.308603264134 Eh +E(C) : -2.426870285740 Eh +E(XC) : -58.735473549874 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.4706e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7241e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1243e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6740e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3940e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0145e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024749469 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641058061337 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232399 0.000498184 0.000071017 + 2 C : -0.000140251 0.000465226 0.000149144 + 3 C : -0.000357868 0.000323392 -0.000040676 + 4 C : -0.000222007 -0.000009107 0.000058897 + 5 C : -0.000521739 -0.000295731 -0.000078022 + 6 C : -0.000485479 -0.000427528 0.000148667 + 7 C : 0.000232316 -0.000036733 -0.000144109 + 8 C : 0.000491874 -0.000342446 0.000028104 + 9 C : 0.000441170 -0.000458408 -0.000154954 + 10 C : 0.000431515 0.000299365 -0.000057149 + 11 H : 0.000074940 0.000105361 0.000020242 + 12 H : -0.000037645 0.000113166 0.000015327 + 13 H : -0.000034561 0.000117078 0.000074052 + 14 H : -0.000102126 0.000091042 -0.000052371 + 15 H : -0.000123838 0.000090271 0.000015914 + 16 H : -0.000067447 -0.000029559 0.000063032 + 17 H : -0.000134327 -0.000084571 -0.000067208 + 18 H : -0.000097191 -0.000103002 0.000061009 + 19 H : -0.000066279 -0.000073462 0.000009896 + 20 H : 0.000072471 -0.000029911 -0.000091283 + 21 H : 0.000130323 -0.000105484 0.000063956 + 22 H : 0.000087702 -0.000107513 -0.000062311 + 23 H : 0.000059763 -0.000079906 -0.000009219 + 24 H : 0.000136285 0.000080277 -0.000021958 + +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 ... 0.0017545136 +RMS gradient ... 0.0002067714 +MAX gradient ... 0.0005217388 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000072604 0.000007086 -0.000019992 + 2 C : -0.000078553 0.000310983 0.000117251 + 3 C : -0.000352851 0.000301798 0.000095303 + 4 C : 0.000039894 -0.000403689 0.000007993 + 5 C : 0.000091008 -0.000013505 -0.000136102 + 6 C : -0.000123845 -0.000029412 0.000204462 + 7 C : -0.000174089 0.000019347 -0.000109972 + 8 C : 0.000011123 0.000022374 0.000119089 + 9 C : 0.000115026 -0.000158700 -0.000095330 + 10 C : 0.000153832 0.000069141 -0.000073770 + 11 H : 0.000033522 0.000052162 0.000012709 + 12 H : 0.000135218 -0.000017447 -0.000022016 + 13 H : -0.000049345 -0.000097600 -0.000020573 + 14 H : 0.000029301 -0.000077242 -0.000008072 + 15 H : 0.000004912 -0.000063301 -0.000047932 + 16 H : 0.000019717 0.000030252 0.000022694 + 17 H : 0.000062990 -0.000014745 -0.000040989 + 18 H : 0.000035770 0.000012888 0.000019361 + 19 H : -0.000016886 0.000004819 -0.000065543 + 20 H : 0.000013889 0.000020360 -0.000001862 + 21 H : -0.000010554 -0.000046400 0.000005709 + 22 H : -0.000033822 0.000056811 -0.000011351 + 23 H : 0.000021365 -0.000002036 0.000043841 + 24 H : -0.000000225 0.000016055 0.000005090 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000476309 -0.0000787250 0.0002247384 + +Norm of the Cartesian gradient ... 0.0008991511 +RMS gradient ... 0.0001059660 +MAX gradient ... 0.0004036893 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.864 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.049 sec ( 5.6%) +RI-J Coulomb gradient .... 0.201 sec ( 23.3%) +XC gradient .... 0.579 sec ( 67.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641058061 Eh +Current gradient norm .... 0.000899151 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 .... 0.999480390 +Lowest eigenvalues of augmented Hessian: + -0.000006553 0.003201944 0.004720276 0.016629345 0.019782700 +Length of the computed step .... 0.032249520 +The final length of the internal step .... 0.032249520 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0029942928 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0080353297 RMS(Int)= 0.0029946933 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003280 +Previously predicted energy change .... -0.000004958 +Actually observed energy change .... -0.000007037 +Ratio of predicted to observed change .... 1.419458279 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000070370 0.0000050000 NO + RMS gradient 0.0000656571 0.0001000000 YES + MAX gradient 0.0003726918 0.0003000000 NO + RMS step 0.0029942928 0.0020000000 NO + MAX step 0.0142234742 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 0.81 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) 1.5048 0.000144 -0.0002 1.5046 + 2. B(C 2,C 1) 1.5326 0.000233 -0.0001 1.5325 + 3. B(C 3,C 2) 1.5435 0.000373 -0.0006 1.5429 + 4. B(C 4,C 3) 1.5035 0.000004 -0.0001 1.5034 + 5. B(C 5,C 4) 1.3434 0.000142 -0.0001 1.3433 + 6. B(C 6,C 3) 1.5573 0.000090 -0.0001 1.5572 + 7. B(C 7,C 6) 1.5097 0.000176 -0.0001 1.5096 + 8. B(C 8,C 7) 1.3432 0.000150 -0.0001 1.3431 + 9. B(C 9,C 6) 1.5174 0.000185 -0.0004 1.5171 + 10. B(C 9,C 0) 1.3478 0.000080 -0.0001 1.3478 + 11. B(H 10,C 0) 1.1038 0.000063 -0.0001 1.1037 + 12. B(H 11,C 1) 1.1119 -0.000051 0.0000 1.1119 + 13. B(H 12,C 1) 1.1156 -0.000017 0.0001 1.1156 + 14. B(H 13,C 2) 1.1128 -0.000005 0.0000 1.1128 + 15. B(H 14,C 2) 1.1091 -0.000023 0.0000 1.1091 + 16. B(H 15,C 3) 1.1144 0.000022 0.0001 1.1145 + 17. B(H 16,C 4) 1.1073 0.000028 0.0000 1.1073 + 18. B(H 17,C 5) 1.1032 0.000025 -0.0000 1.1031 + 19. B(H 18,C 5) 1.1012 0.000031 -0.0001 1.1012 + 20. B(H 19,C 6) 1.1169 -0.000002 0.0001 1.1170 + 21. B(H 20,C 7) 1.1063 0.000004 0.0000 1.1063 + 22. B(H 21,C 8) 1.1032 0.000017 -0.0000 1.1032 + 23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1011 + 24. B(H 23,C 9) 1.1031 -0.000001 0.0000 1.1032 + 25. A(C 1,C 0,H 10) 117.65 -0.000014 0.01 117.66 + 26. A(C 9,C 0,H 10) 119.18 -0.000009 0.01 119.18 + 27. A(C 1,C 0,C 9) 123.17 0.000022 -0.01 123.16 + 28. A(C 2,C 1,H 12) 110.23 -0.000102 0.04 110.27 + 29. A(C 0,C 1,H 12) 109.51 0.000066 -0.05 109.46 + 30. A(H 11,C 1,H 12) 104.92 0.000058 -0.04 104.89 + 31. A(C 2,C 1,H 11) 110.35 0.000090 -0.02 110.32 + 32. A(C 0,C 1,H 11) 109.69 -0.000099 0.09 109.79 + 33. A(C 0,C 1,C 2) 111.90 -0.000010 -0.02 111.89 + 34. A(H 13,C 2,H 14) 106.56 0.000015 0.03 106.59 + 35. A(C 3,C 2,H 14) 109.54 -0.000046 0.04 109.58 + 36. A(C 1,C 2,H 14) 110.76 0.000073 -0.06 110.70 + 37. A(C 1,C 2,C 3) 111.65 -0.000017 0.02 111.66 + 38. A(C 1,C 2,H 13) 109.58 0.000048 -0.05 109.54 + 39. A(C 3,C 2,H 13) 108.59 -0.000074 0.02 108.62 + 40. A(C 6,C 3,H 15) 107.41 0.000010 -0.02 107.39 + 41. A(C 4,C 3,H 15) 108.49 0.000004 -0.04 108.45 + 42. A(C 4,C 3,C 6) 111.35 0.000005 0.02 111.38 + 43. A(C 2,C 3,C 4) 111.53 0.000048 -0.00 111.53 + 44. A(C 2,C 3,C 6) 110.11 -0.000041 0.02 110.12 + 45. A(C 2,C 3,H 15) 107.78 -0.000029 0.02 107.80 + 46. A(C 5,C 4,H 16) 119.08 0.000070 -0.01 119.07 + 47. A(C 3,C 4,H 16) 115.25 0.000012 -0.02 115.22 + 48. A(C 3,C 4,C 5) 125.67 -0.000082 0.04 125.71 + 49. A(C 4,C 5,H 18) 121.66 -0.000060 0.01 121.67 + 50. A(C 4,C 5,H 17) 121.27 -0.000002 -0.04 121.23 + 51. A(H 17,C 5,H 18) 117.07 0.000062 0.03 117.11 + 52. A(C 3,C 6,C 7) 111.20 0.000007 0.03 111.23 + 53. A(C 7,C 6,C 9) 110.34 -0.000030 0.03 110.37 + 54. A(C 3,C 6,C 9) 111.42 0.000032 -0.00 111.42 + 55. A(C 9,C 6,H 19) 108.16 -0.000037 0.04 108.20 + 56. A(C 7,C 6,H 19) 107.46 0.000019 -0.02 107.44 + 57. A(C 3,C 6,H 19) 108.10 0.000008 -0.08 108.02 + 58. A(C 8,C 7,H 20) 119.39 -0.000033 0.01 119.40 + 59. A(C 6,C 7,H 20) 115.15 0.000041 -0.02 115.13 + 60. A(C 6,C 7,C 8) 125.46 -0.000007 0.00 125.47 + 61. A(H 21,C 8,H 22) 117.10 0.000070 0.02 117.12 + 62. A(C 7,C 8,H 22) 121.64 -0.000005 -0.00 121.64 + 63. A(C 7,C 8,H 21) 121.25 -0.000065 -0.02 121.23 + 64. A(C 0,C 9,C 6) 124.26 0.000016 0.02 124.29 + 65. A(C 6,C 9,H 23) 116.00 0.000007 -0.02 115.98 + 66. A(C 0,C 9,H 23) 119.73 -0.000023 -0.00 119.73 + 67. D(H 11,C 1,C 0,C 9) -136.55 -0.000012 -0.14 -136.68 + 68. D(H 12,C 1,C 0,C 9) 108.81 -0.000064 -0.11 108.69 + 69. D(H 11,C 1,C 0,H 10) 42.58 -0.000035 -0.05 42.53 + 70. D(C 2,C 1,C 0,H 10) 165.40 0.000004 -0.04 165.37 + 71. D(C 2,C 1,C 0,C 9) -13.73 0.000026 -0.12 -13.84 + 72. D(C 3,C 2,C 1,H 11) 167.81 -0.000093 0.14 167.96 + 73. D(H 13,C 2,C 1,H 12) 162.89 0.000043 0.10 162.99 + 74. D(H 13,C 2,C 1,H 11) 47.46 -0.000020 0.14 47.60 + 75. D(H 13,C 2,C 1,C 0) -74.99 0.000049 0.05 -74.94 + 76. D(C 3,C 2,C 1,C 0) 45.36 -0.000023 0.06 45.42 + 77. D(C 3,C 2,C 1,H 12) -76.76 -0.000029 0.11 -76.65 + 78. D(C 6,C 3,C 2,C 1) -61.27 0.000019 0.02 -61.25 + 79. D(C 4,C 3,C 2,H 14) 51.52 -0.000042 0.02 51.54 + 80. D(C 4,C 3,C 2,H 13) -64.49 0.000006 -0.06 -64.54 + 81. D(C 6,C 3,C 2,H 14) 175.67 -0.000031 0.06 175.73 + 82. D(C 6,C 3,C 2,H 13) 59.66 0.000018 -0.01 59.65 + 83. D(C 4,C 3,C 2,C 1) 174.58 0.000007 -0.02 174.56 + 84. D(H 16,C 4,C 3,C 6) -61.22 0.000062 -0.70 -61.93 + 85. D(H 16,C 4,C 3,C 2) 62.22 0.000049 -0.66 61.55 + 86. D(C 5,C 4,C 3,H 15) 1.28 0.000058 -0.78 0.51 + 87. D(C 5,C 4,C 3,C 6) 119.29 0.000076 -0.81 118.47 + 88. D(C 5,C 4,C 3,C 2) -117.28 0.000063 -0.77 -118.05 + 89. D(H 18,C 5,C 4,H 16) -0.10 -0.000001 -0.01 -0.12 + 90. D(H 18,C 5,C 4,C 3) 179.37 -0.000016 0.10 179.47 + 91. D(H 17,C 5,C 4,H 16) 179.57 -0.000007 0.01 179.58 + 92. D(H 17,C 5,C 4,C 3) -0.96 -0.000022 0.13 -0.83 + 93. D(C 9,C 6,C 3,C 2) 43.29 -0.000009 -0.06 43.23 + 94. D(C 7,C 6,C 3,H 15) 49.74 0.000031 -0.03 49.72 + 95. D(C 7,C 6,C 3,C 4) -68.91 0.000017 0.02 -68.88 + 96. D(C 9,C 6,C 3,C 4) 167.53 0.000027 -0.03 167.51 + 97. D(C 7,C 6,C 3,C 2) 166.85 -0.000019 -0.01 166.84 + 98. D(C 9,C 6,C 3,H 15) -73.81 0.000041 -0.08 -73.89 + 99. D(H 20,C 7,C 6,C 9) 62.21 0.000043 -0.26 61.95 + 100. D(H 20,C 7,C 6,C 3) -61.96 0.000019 -0.30 -62.25 + 101. D(C 8,C 7,C 6,H 19) 0.33 -0.000000 -0.22 0.11 + 102. D(C 8,C 7,C 6,C 9) -117.39 0.000049 -0.27 -117.66 + 103. D(C 8,C 7,C 6,C 3) 118.44 0.000025 -0.31 118.13 + 104. D(H 22,C 8,C 7,H 20) 0.23 -0.000004 0.01 0.24 + 105. D(H 22,C 8,C 7,C 6) 179.82 -0.000010 0.02 179.83 + 106. D(H 21,C 8,C 7,H 20) 179.90 0.000002 0.00 179.90 + 107. D(H 21,C 8,C 7,C 6) -0.52 -0.000005 0.01 -0.50 + 108. D(H 23,C 9,C 6,C 7) 42.30 -0.000023 -0.03 42.27 + 109. D(H 23,C 9,C 6,C 3) 166.34 -0.000012 0.03 166.37 + 110. D(C 0,C 9,C 6,H 19) 105.95 0.000012 -0.07 105.89 + 111. D(C 0,C 9,C 6,C 7) -136.76 -0.000004 -0.05 -136.81 + 112. D(C 0,C 9,C 6,C 3) -12.72 0.000007 0.01 -12.71 + 113. D(H 23,C 9,C 0,H 10) -0.89 -0.000006 -0.00 -0.90 + 114. D(H 23,C 9,C 0,C 1) 178.22 -0.000029 0.08 178.30 + 115. D(C 6,C 9,C 0,H 10) 178.14 -0.000026 0.02 178.15 + 116. D(C 6,C 9,C 0,C 1) -2.75 -0.000048 0.10 -2.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.954 %) +Internal coordinates : 0.000 s ( 1.236 %) +B/P matrices and projection : 0.002 s (36.397 %) +Hessian update/contruction : 0.000 s ( 5.680 %) +Making the step : 0.001 s (15.196 %) +Converting the step to Cartesian: 0.000 s ( 1.539 %) +Storing new data : 0.000 s ( 0.455 %) +Checking convergence : 0.000 s ( 0.542 %) +Final printing : 0.002 s (37.958 %) +Total time : 0.005 s + +Time for energy+gradient : 4.836 s +Time for complete geometry iter : 5.452 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.007982 2.314968 0.278886 + C -0.460355 2.470400 0.568155 + C -1.287339 1.337755 -0.049803 + C -0.643837 -0.041348 0.204279 + C -1.521466 -1.158668 -0.287170 + C -2.060093 -2.125398 0.474222 + C 0.769408 -0.101249 -0.446796 + C 1.548130 -1.296810 0.046272 + C 1.993306 -2.306569 -0.719320 + C 1.548915 1.176123 -0.197430 + H 1.660482 3.187009 0.457623 + H -0.815269 3.455773 0.194806 + H -0.619809 2.507668 1.671698 + H -1.370225 1.494121 -1.148469 + H -2.321868 1.344537 0.350020 + H -0.508859 -0.156774 1.304497 + H -1.728223 -1.152742 -1.375016 + H -1.872108 -2.169354 1.560337 + H -2.702505 -2.909511 0.044077 + H 0.637048 -0.219483 -1.549603 + H 1.756750 -1.306112 1.132694 + H 1.801134 -2.328704 -1.805394 + H 2.559481 -3.149000 -0.292390 + H 2.629319 1.133370 -0.416177 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.904810 4.374656 0.527018 + 1 C 6.0000 0 12.011 -0.869945 4.668379 1.073658 + 2 C 6.0000 0 12.011 -2.432718 2.527990 -0.094114 + 3 C 6.0000 0 12.011 -1.216675 -0.078137 0.386031 + 4 C 6.0000 0 12.011 -2.875154 -2.189566 -0.542672 + 5 C 6.0000 0 12.011 -3.893012 -4.016420 0.896149 + 6 C 6.0000 0 12.011 1.453971 -0.191333 -0.844323 + 7 C 6.0000 0 12.011 2.925541 -2.450616 0.087442 + 8 C 6.0000 0 12.011 3.766803 -4.358784 -1.359318 + 9 C 6.0000 0 12.011 2.927025 2.222551 -0.373088 + 10 H 1.0000 0 1.008 3.137856 6.022575 0.864781 + 11 H 1.0000 0 1.008 -1.540634 6.530464 0.368130 + 12 H 1.0000 0 1.008 -1.171270 4.738807 3.159052 + 13 H 1.0000 0 1.008 -2.589349 2.823479 -2.170291 + 14 H 1.0000 0 1.008 -4.387695 2.540806 0.661442 + 15 H 1.0000 0 1.008 -0.961604 -0.296259 2.465142 + 16 H 1.0000 0 1.008 -3.265869 -2.178367 -2.598403 + 17 H 1.0000 0 1.008 -3.537771 -4.099485 2.948610 + 18 H 1.0000 0 1.008 -5.106994 -5.498180 0.083293 + 19 H 1.0000 0 1.008 1.203847 -0.414763 -2.928325 + 20 H 1.0000 0 1.008 3.319776 -2.468193 2.140481 + 21 H 1.0000 0 1.008 3.403650 -4.400613 -3.411700 + 22 H 1.0000 0 1.008 4.836719 -5.950748 -0.552538 + 23 H 1.0000 0 1.008 4.968693 2.141759 -0.786461 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504609845536 0.00000000 0.00000000 + C 2 1 0 1.532533650959 111.88463814 0.00000000 + C 3 2 1 1.542912013068 111.66262553 45.42351733 + C 4 3 2 1.503382520705 111.53035764 174.56000738 + C 5 4 3 1.343280387967 125.70823482 241.95138466 + C 4 3 2 1.557160286593 110.12401577 298.74969153 + C 7 4 3 1.509599078560 111.22740176 166.83763004 + C 8 7 4 1.343104028447 125.46544325 118.13447196 + C 1 2 3 1.347758628454 123.15580187 346.15619869 + H 1 2 3 1.103701695270 117.65746078 165.36417337 + H 2 1 3 1.111896051844 109.78521630 237.16073225 + H 2 1 3 1.115626254891 109.45743617 122.53714304 + H 3 2 1 1.112828198462 109.53841186 285.06288526 + H 3 2 1 1.109123817651 110.69846863 167.80432905 + H 4 3 2 1.114460312962 107.79788981 55.61731312 + H 5 4 3 1.107335775800 115.22433836 61.55460724 + H 6 5 4 1.103140038858 121.22589762 359.17052729 + H 6 5 4 1.101158990393 121.66714203 179.47358618 + H 7 4 3 1.116996351710 108.01901977 284.51704029 + H 8 7 4 1.106309393282 115.13068848 297.74684840 + H 9 8 7 1.103166385178 121.23375038 359.49695724 + H 9 8 7 1.101141498848 121.64087935 179.83422254 + H 10 1 2 1.103155563474 119.72955381 178.29970574 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843300546465 0.00000000 0.00000000 + C 2 1 0 2.896068891331 111.88463814 0.00000000 + C 3 2 1 2.915681153436 111.66262553 45.42351733 + C 4 3 2 2.840981238656 111.53035764 174.56000738 + C 5 4 3 2.538432054325 125.70823482 241.95138466 + C 4 3 2 2.942606488279 110.12401577 298.74969153 + C 7 4 3 2.852728830498 111.22740176 166.83763004 + C 8 7 4 2.538098783131 125.46544325 118.13447196 + C 1 2 3 2.546894702407 123.15580187 346.15619869 + H 1 2 3 2.085693937606 117.65746078 165.36417337 + H 2 1 3 2.101179027373 109.78521630 237.16073225 + H 2 1 3 2.108228089557 109.45743617 122.53714304 + H 3 2 1 2.102940529199 109.53841186 285.06288526 + H 3 2 1 2.095940263970 110.69846863 167.80432905 + H 4 3 2 2.106024778622 107.79788981 55.61731312 + H 5 4 3 2.092561354555 115.22433836 61.55460724 + H 6 5 4 2.084632560805 121.22589762 359.17052729 + H 6 5 4 2.080888921748 121.66714203 179.47358618 + H 7 4 3 2.110817197320 108.01901977 284.51704029 + H 8 7 4 2.090621772688 115.13068848 297.74684840 + H 9 8 7 2.084682348134 121.23375038 359.49695724 + H 9 8 7 2.080855867518 121.64087935 179.83422254 + H 10 1 2 2.084661898078 119.72955381 178.29970574 + + + + ************************************************************ + * 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 ... 4838 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12117 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1811 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 309 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.575669860744 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.298e-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 ... 104589 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162187889490269 0.00e+00 3.05e-04 3.35e-03 4.58e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6162950083321448 -7.62e-05 1.70e-04 1.24e-03 4.52e-04 0.1 + 3 -388.6163039261888343 -8.92e-06 2.58e-05 2.15e-04 3.66e-05 0.1 + 4 -388.6163039007362840 2.55e-08 1.30e-05 1.48e-04 6.37e-05 0.1 + 5 -388.6163039804786195 -7.97e-08 1.23e-05 1.19e-04 2.47e-05 0.1 + 6 -388.6163039689292873 1.15e-08 5.97e-06 5.24e-05 1.75e-05 0.1 + 7 -388.6163039876137191 -1.87e-08 4.78e-06 5.35e-05 4.53e-06 0.1 + 8 -388.6163039891700919 -1.56e-09 2.34e-06 2.20e-05 6.05e-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 : -388.61630399101170 Eh -10574.78724 eV + +Components: +Nuclear Repulsion : 506.57566986074391 Eh 13784.62477 eV +Electronic Energy : -895.19197385175562 Eh -24359.41202 eV +One Electron Energy: -1527.37824243186606 Eh -41562.07495 eV +Two Electron Energy: 632.18626858011044 Eh 17202.66293 eV + +Virial components: +Potential Energy : -772.47638129262168 Eh -21020.15098 eV +Kinetic Energy : 383.86007730161003 Eh 10445.36374 eV +Virial Ratio : 2.01239052188713 + +DFT components: +N(Alpha) : 37.000068159761 electrons +N(Beta) : 37.000068159761 electrons +N(Total) : 74.000136319523 electrons +E(X) : -56.309247142905 Eh +E(C) : -2.426937820361 Eh +E(XC) : -58.736184963266 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5564e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2012e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3418e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9528e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.0523e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3510e-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: 14.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024758411 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641062402440 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232582 0.000498053 0.000070726 + 2 C : -0.000140194 0.000465167 0.000149096 + 3 C : -0.000358129 0.000323314 -0.000040830 + 4 C : -0.000222564 -0.000008334 0.000058833 + 5 C : -0.000522740 -0.000294794 -0.000078064 + 6 C : -0.000486848 -0.000428551 0.000148821 + 7 C : 0.000232762 -0.000036187 -0.000143939 + 8 C : 0.000492750 -0.000341967 0.000028316 + 9 C : 0.000442422 -0.000459084 -0.000155127 + 10 C : 0.000431930 0.000299131 -0.000057101 + 11 H : 0.000074990 0.000105350 0.000020172 + 12 H : -0.000037661 0.000113161 0.000015320 + 13 H : -0.000034520 0.000117082 0.000074020 + 14 H : -0.000102009 0.000090986 -0.000052289 + 15 H : -0.000123937 0.000090130 0.000015966 + 16 H : -0.000067734 -0.000029347 0.000063009 + 17 H : -0.000134332 -0.000084138 -0.000067166 + 18 H : -0.000097746 -0.000103380 0.000061221 + 19 H : -0.000066451 -0.000073726 0.000009796 + 20 H : 0.000072604 -0.000029845 -0.000091231 + 21 H : 0.000130508 -0.000105244 0.000064054 + 22 H : 0.000087975 -0.000107781 -0.000062459 + 23 H : 0.000059936 -0.000080095 -0.000009183 + 24 H : 0.000136408 0.000080099 -0.000021961 + +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 ... 0.0017562171 +RMS gradient ... 0.0002069722 +MAX gradient ... 0.0005227395 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000047550 -0.000057223 -0.000049115 + 2 C : -0.000031103 0.000239424 0.000034581 + 3 C : -0.000273164 0.000051414 0.000013437 + 4 C : 0.000118410 -0.000211676 -0.000394515 + 5 C : 0.000055720 0.000017618 0.000137545 + 6 C : -0.000132066 -0.000115477 0.000089136 + 7 C : 0.000010593 0.000159636 0.000180380 + 8 C : 0.000005127 -0.000054182 -0.000033935 + 9 C : 0.000111522 -0.000145387 -0.000055056 + 10 C : -0.000023218 0.000012530 0.000014984 + 11 H : 0.000003162 0.000037030 0.000011229 + 12 H : 0.000018021 -0.000015238 0.000021178 + 13 H : 0.000014208 -0.000037918 0.000013038 + 14 H : 0.000075964 -0.000031841 -0.000010626 + 15 H : 0.000033533 0.000014053 0.000018860 + 16 H : 0.000000962 -0.000010813 0.000053452 + 17 H : 0.000043757 0.000006982 -0.000035906 + 18 H : 0.000058797 0.000073371 0.000005045 + 19 H : 0.000003453 0.000023592 -0.000068146 + 20 H : -0.000089172 -0.000034526 -0.000017721 + 21 H : -0.000010356 -0.000016312 0.000008695 + 22 H : -0.000050139 0.000085709 0.000001849 + 23 H : 0.000007741 0.000024333 0.000051141 + 24 H : 0.000000697 -0.000015098 0.000010467 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000605091 -0.0000798231 0.0002219311 + +Norm of the Cartesian gradient ... 0.0007594432 +RMS gradient ... 0.0000895012 +MAX gradient ... 0.0003945153 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.805 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.7%) +RI-J Coulomb gradient .... 0.189 sec ( 23.5%) +XC gradient .... 0.536 sec ( 66.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641062402 Eh +Current gradient norm .... 0.000759443 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 .... 0.999735117 +Lowest eigenvalues of augmented Hessian: + -0.000002790 0.002815116 0.003757545 0.016578263 0.018472274 +Length of the computed step .... 0.023021221 +The final length of the internal step .... 0.023021221 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0021374667 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0062769102 RMS(Int)= 0.0021376666 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001396 +Previously predicted energy change .... -0.000003280 +Actually observed energy change .... -0.000004341 +Ratio of predicted to observed change .... 1.323550762 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000043411 0.0000050000 YES + RMS gradient 0.0000428015 0.0001000000 YES + MAX gradient 0.0001878023 0.0003000000 YES + RMS step 0.0021374667 0.0020000000 NO + MAX step 0.0097064911 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.04 + Max(Dihed) 0.56 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5046 0.000048 -0.0002 1.5044 + 2. B(C 2,C 1) 1.5325 0.000155 -0.0003 1.5323 + 3. B(C 3,C 2) 1.5429 0.000188 -0.0005 1.5424 + 4. B(C 4,C 3) 1.5034 -0.000067 0.0000 1.5034 + 5. B(C 5,C 4) 1.3433 0.000057 -0.0001 1.3432 + 6. B(C 6,C 3) 1.5572 -0.000082 0.0001 1.5573 + 7. B(C 7,C 6) 1.5096 0.000109 -0.0002 1.5094 + 8. B(C 8,C 7) 1.3431 0.000053 -0.0001 1.3430 + 9. B(C 9,C 6) 1.5171 0.000012 -0.0001 1.5169 + 10. B(C 9,C 0) 1.3478 0.000006 -0.0000 1.3477 + 11. B(H 10,C 0) 1.1037 0.000033 -0.0001 1.1036 + 12. B(H 11,C 1) 1.1119 -0.000026 0.0000 1.1119 + 13. B(H 12,C 1) 1.1156 0.000009 0.0000 1.1156 + 14. B(H 13,C 2) 1.1128 0.000000 0.0000 1.1128 + 15. B(H 14,C 2) 1.1091 -0.000025 0.0000 1.1092 + 16. B(H 15,C 3) 1.1145 0.000054 -0.0000 1.1144 + 17. B(H 16,C 4) 1.1073 0.000026 -0.0000 1.1073 + 18. B(H 17,C 5) 1.1031 0.000013 -0.0000 1.1031 + 19. B(H 18,C 5) 1.1012 0.000007 -0.0000 1.1011 + 20. B(H 19,C 6) 1.1170 0.000032 -0.0000 1.1170 + 21. B(H 20,C 7) 1.1063 0.000006 -0.0000 1.1063 + 22. B(H 21,C 8) 1.1032 0.000006 -0.0000 1.1032 + 23. B(H 22,C 8) 1.1011 0.000005 -0.0000 1.1011 + 24. B(H 23,C 9) 1.1032 0.000000 0.0000 1.1032 + 25. A(C 1,C 0,H 10) 117.66 -0.000025 0.01 117.67 + 26. A(C 9,C 0,H 10) 119.18 0.000012 0.00 119.18 + 27. A(C 1,C 0,C 9) 123.16 0.000013 -0.01 123.14 + 28. A(C 2,C 1,H 12) 110.27 -0.000002 0.03 110.30 + 29. A(C 0,C 1,H 12) 109.46 0.000002 -0.01 109.44 + 30. A(H 11,C 1,H 12) 104.89 0.000011 -0.03 104.86 + 31. A(C 2,C 1,H 11) 110.32 0.000034 -0.02 110.30 + 32. A(C 0,C 1,H 11) 109.79 0.000017 0.04 109.83 + 33. A(C 0,C 1,C 2) 111.88 -0.000057 -0.01 111.88 + 34. A(H 13,C 2,H 14) 106.59 0.000040 -0.00 106.59 + 35. A(C 3,C 2,H 14) 109.58 0.000014 0.01 109.59 + 36. A(C 1,C 2,H 14) 110.70 -0.000027 -0.02 110.67 + 37. A(C 1,C 2,C 3) 111.66 0.000010 0.01 111.67 + 38. A(C 1,C 2,H 13) 109.54 0.000008 -0.02 109.52 + 39. A(C 3,C 2,H 13) 108.62 -0.000044 0.03 108.65 + 40. A(C 6,C 3,H 15) 107.39 -0.000001 -0.00 107.39 + 41. A(C 4,C 3,H 15) 108.45 -0.000041 -0.00 108.44 + 42. A(C 4,C 3,C 6) 111.38 0.000048 -0.02 111.36 + 43. A(C 2,C 3,C 4) 111.53 0.000014 -0.01 111.52 + 44. A(C 2,C 3,C 6) 110.12 -0.000003 0.01 110.14 + 45. A(C 2,C 3,H 15) 107.80 -0.000021 0.02 107.82 + 46. A(C 5,C 4,H 16) 119.07 0.000029 -0.01 119.05 + 47. A(C 3,C 4,H 16) 115.22 -0.000041 -0.00 115.22 + 48. A(C 3,C 4,C 5) 125.71 0.000012 0.02 125.73 + 49. A(C 4,C 5,H 18) 121.67 -0.000033 0.01 121.68 + 50. A(C 4,C 5,H 17) 121.23 -0.000082 0.00 121.23 + 51. A(H 17,C 5,H 18) 117.11 0.000114 -0.01 117.09 + 52. A(C 3,C 6,C 7) 111.23 0.000041 -0.01 111.22 + 53. A(C 7,C 6,C 9) 110.37 -0.000008 -0.00 110.37 + 54. A(C 3,C 6,C 9) 111.42 0.000013 0.00 111.42 + 55. A(C 9,C 6,H 19) 108.20 0.000046 0.01 108.21 + 56. A(C 7,C 6,H 19) 107.44 -0.000020 0.00 107.45 + 57. A(C 3,C 6,H 19) 108.02 -0.000074 -0.00 108.02 + 58. A(C 8,C 7,H 20) 119.40 -0.000010 0.01 119.41 + 59. A(C 6,C 7,H 20) 115.13 0.000009 -0.01 115.12 + 60. A(C 6,C 7,C 8) 125.47 0.000001 0.00 125.47 + 61. A(H 21,C 8,H 22) 117.12 0.000107 -0.02 117.11 + 62. A(C 7,C 8,H 22) 121.64 -0.000008 0.00 121.64 + 63. A(C 7,C 8,H 21) 121.23 -0.000099 0.01 121.25 + 64. A(C 0,C 9,C 6) 124.29 0.000051 0.01 124.30 + 65. A(C 6,C 9,H 23) 115.98 -0.000040 -0.01 115.97 + 66. A(C 0,C 9,H 23) 119.73 -0.000011 -0.00 119.73 + 67. D(H 11,C 1,C 0,C 9) -136.68 -0.000008 -0.07 -136.75 + 68. D(H 12,C 1,C 0,C 9) 108.69 -0.000032 -0.05 108.65 + 69. D(H 11,C 1,C 0,H 10) 42.52 -0.000015 -0.04 42.48 + 70. D(C 2,C 1,C 0,H 10) 165.36 0.000001 -0.05 165.32 + 71. D(C 2,C 1,C 0,C 9) -13.84 0.000008 -0.07 -13.91 + 72. D(C 3,C 2,C 1,H 11) 167.96 -0.000028 0.09 168.04 + 73. D(H 13,C 2,C 1,H 12) 162.99 0.000046 0.03 163.01 + 74. D(H 13,C 2,C 1,H 11) 47.60 0.000015 0.06 47.65 + 75. D(H 13,C 2,C 1,C 0) -74.94 0.000009 0.02 -74.92 + 76. D(C 3,C 2,C 1,C 0) 45.42 -0.000034 0.05 45.48 + 77. D(C 3,C 2,C 1,H 12) -76.65 0.000004 0.06 -76.59 + 78. D(C 6,C 3,C 2,C 1) -61.25 0.000024 0.02 -61.23 + 79. D(C 4,C 3,C 2,H 14) 51.54 -0.000028 0.06 51.60 + 80. D(C 4,C 3,C 2,H 13) -64.54 -0.000059 0.04 -64.50 + 81. D(C 6,C 3,C 2,H 14) 175.73 0.000041 0.04 175.77 + 82. D(C 6,C 3,C 2,H 13) 59.65 0.000011 0.02 59.67 + 83. D(C 4,C 3,C 2,C 1) 174.56 -0.000046 0.04 174.60 + 84. D(H 16,C 4,C 3,C 6) -61.93 0.000014 -0.49 -62.41 + 85. D(H 16,C 4,C 3,C 2) 61.55 0.000056 -0.49 61.06 + 86. D(C 5,C 4,C 3,H 15) 0.51 0.000021 -0.53 -0.03 + 87. D(C 5,C 4,C 3,C 6) 118.47 0.000022 -0.55 117.92 + 88. D(C 5,C 4,C 3,C 2) -118.05 0.000064 -0.56 -118.60 + 89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.12 + 90. D(H 18,C 5,C 4,C 3) 179.47 -0.000007 0.06 179.53 + 91. D(H 17,C 5,C 4,H 16) 179.58 0.000002 0.00 179.58 + 92. D(H 17,C 5,C 4,C 3) -0.83 -0.000007 0.07 -0.76 + 93. D(C 9,C 6,C 3,C 2) 43.23 -0.000033 -0.07 43.16 + 94. D(C 7,C 6,C 3,H 15) 49.72 0.000023 -0.11 49.61 + 95. D(C 7,C 6,C 3,C 4) -68.89 0.000046 -0.09 -68.97 + 96. D(C 9,C 6,C 3,C 4) 167.50 0.000017 -0.08 167.42 + 97. D(C 7,C 6,C 3,C 2) 166.84 -0.000005 -0.07 166.76 + 98. D(C 9,C 6,C 3,H 15) -73.89 -0.000006 -0.10 -73.99 + 99. D(H 20,C 7,C 6,C 9) 61.95 0.000031 -0.21 61.75 + 100. D(H 20,C 7,C 6,C 3) -62.25 -0.000010 -0.20 -62.45 + 101. D(C 8,C 7,C 6,H 19) 0.11 0.000065 -0.21 -0.11 + 102. D(C 8,C 7,C 6,C 9) -117.66 0.000026 -0.23 -117.89 + 103. D(C 8,C 7,C 6,C 3) 118.13 -0.000014 -0.22 117.91 + 104. D(H 22,C 8,C 7,H 20) 0.24 -0.000009 0.01 0.24 + 105. D(H 22,C 8,C 7,C 6) 179.83 -0.000004 0.03 179.86 + 106. D(H 21,C 8,C 7,H 20) 179.90 -0.000006 -0.00 179.90 + 107. D(H 21,C 8,C 7,C 6) -0.50 -0.000001 0.02 -0.49 + 108. D(H 23,C 9,C 6,C 7) 42.27 -0.000048 0.07 42.34 + 109. D(H 23,C 9,C 6,C 3) 166.37 0.000008 0.06 166.43 + 110. D(C 0,C 9,C 6,H 19) 105.89 -0.000041 0.06 105.94 + 111. D(C 0,C 9,C 6,C 7) -136.81 -0.000042 0.06 -136.75 + 112. D(C 0,C 9,C 6,C 3) -12.72 0.000014 0.05 -12.67 + 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000003 -0.00 -0.90 + 114. D(H 23,C 9,C 0,C 1) 178.30 -0.000010 0.02 178.32 + 115. D(C 6,C 9,C 0,H 10) 178.15 -0.000009 0.01 178.16 + 116. D(C 6,C 9,C 0,C 1) -2.65 -0.000016 0.03 -2.62 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.506 %) +Internal coordinates : 0.000 s ( 0.527 %) +B/P matrices and projection : 0.001 s (18.186 %) +Hessian update/contruction : 0.000 s ( 5.286 %) +Making the step : 0.001 s (14.338 %) +Converting the step to Cartesian: 0.000 s ( 1.296 %) +Storing new data : 0.000 s ( 0.446 %) +Checking convergence : 0.000 s ( 0.446 %) +Final printing : 0.003 s (58.931 %) +Total time : 0.005 s + +Time for energy+gradient : 4.982 s +Time for complete geometry iter : 5.634 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.008199 2.315763 0.277905 + C -0.459763 2.471180 0.568250 + C -1.287079 1.339093 -0.049649 + C -0.644571 -0.039929 0.204186 + C -1.522598 -1.156552 -0.288262 + C -2.053805 -2.129430 0.470368 + C 0.768969 -0.100721 -0.446480 + C 1.547064 -1.295836 0.048126 + C 1.988659 -2.308611 -0.715418 + C 1.548626 1.176568 -0.198096 + H 1.660927 3.187728 0.455795 + H -0.815587 3.456644 0.195862 + H -0.618101 2.508270 1.671984 + H -1.370144 1.496145 -1.148213 + H -2.321552 1.346713 0.350440 + H -0.510020 -0.156215 1.304331 + H -1.735631 -1.145098 -1.374842 + H -1.859614 -2.179163 1.555121 + H -2.696229 -2.913083 0.039480 + H 0.636878 -0.220162 -1.549182 + H 1.758183 -1.302102 1.134087 + H 1.793987 -2.333932 -1.800962 + H 2.554303 -3.150789 -0.287330 + H 2.628898 1.133521 -0.417503 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.905219 4.376159 0.525165 + 1 C 6.0000 0 12.011 -0.868826 4.669853 1.073838 + 2 C 6.0000 0 12.011 -2.432227 2.530519 -0.093823 + 3 C 6.0000 0 12.011 -1.218063 -0.075454 0.385856 + 4 C 6.0000 0 12.011 -2.877293 -2.185567 -0.544736 + 5 C 6.0000 0 12.011 -3.881129 -4.024040 0.888868 + 6 C 6.0000 0 12.011 1.453141 -0.190334 -0.843725 + 7 C 6.0000 0 12.011 2.923528 -2.448775 0.090945 + 8 C 6.0000 0 12.011 3.758020 -4.362643 -1.351944 + 9 C 6.0000 0 12.011 2.926478 2.223392 -0.374347 + 10 H 1.0000 0 1.008 3.138698 6.023932 0.861327 + 11 H 1.0000 0 1.008 -1.541235 6.532110 0.370125 + 12 H 1.0000 0 1.008 -1.168041 4.739943 3.159592 + 13 H 1.0000 0 1.008 -2.589197 2.827304 -2.169807 + 14 H 1.0000 0 1.008 -4.387097 2.544920 0.662236 + 15 H 1.0000 0 1.008 -0.963799 -0.295204 2.464829 + 16 H 1.0000 0 1.008 -3.279868 -2.163921 -2.598075 + 17 H 1.0000 0 1.008 -3.514162 -4.118021 2.938752 + 18 H 1.0000 0 1.008 -5.095134 -5.504930 0.074606 + 19 H 1.0000 0 1.008 1.203524 -0.416046 -2.927530 + 20 H 1.0000 0 1.008 3.322484 -2.460617 2.143113 + 21 H 1.0000 0 1.008 3.390145 -4.410492 -3.403326 + 22 H 1.0000 0 1.008 4.826934 -5.954128 -0.542974 + 23 H 1.0000 0 1.008 4.967897 2.142044 -0.788967 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504448476690 0.00000000 0.00000000 + C 2 1 0 1.532276790516 111.88115447 0.00000000 + C 3 2 1 1.542384766874 111.67195964 45.47613012 + C 4 3 2 1.503424419552 111.52239837 174.59642033 + C 5 4 3 1.343202240588 125.72661452 241.39499007 + C 4 3 2 1.557291664191 110.13635361 298.76646867 + C 7 4 3 1.509426336779 111.21718712 166.76385982 + C 8 7 4 1.343026493899 125.46985107 117.91441145 + C 1 2 3 1.347740508935 123.14387984 346.08683611 + H 1 2 3 1.103639806638 117.66899294 165.31631199 + H 2 1 3 1.111945699279 109.82580162 237.16317694 + H 2 1 3 1.115649586007 109.44161863 122.55945366 + H 3 2 1 1.112837157731 109.51882658 285.08496637 + H 3 2 1 1.109172091437 110.67272301 167.85853672 + H 4 3 2 1.114426149898 107.82155512 55.64958596 + H 5 4 3 1.107325948104 115.21954423 61.06379621 + H 6 5 4 1.103118859046 121.22655646 359.24074721 + H 6 5 4 1.101129111978 121.68089582 179.53352821 + H 7 4 3 1.116989775551 108.01757889 284.43753608 + H 8 7 4 1.106309282850 115.11953393 297.54508712 + H 9 8 7 1.103152142780 121.24749047 359.51479425 + H 9 8 7 1.101125274622 121.64397304 179.85946358 + H 10 1 2 1.103168320102 119.72864110 178.31695234 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842995603538 0.00000000 0.00000000 + C 2 1 0 2.895583495439 111.88115447 0.00000000 + C 3 2 1 2.914684802523 111.67195964 45.47613012 + C 4 3 2 2.841060416003 111.52239837 174.59642033 + C 5 4 3 2.538284377180 125.72661452 241.39499007 + C 4 3 2 2.942854755959 110.13635361 298.76646867 + C 7 4 3 2.852402395841 111.21718712 166.76385982 + C 8 7 4 2.537952264069 125.46985107 117.91441145 + C 1 2 3 2.546860461479 123.14387984 346.08683611 + H 1 2 3 2.085576985039 117.66899294 165.31631199 + H 2 1 3 2.101272847428 109.82580162 237.16317694 + H 2 1 3 2.108272178976 109.44161863 122.55945366 + H 3 2 1 2.102957459764 109.51882658 285.08496637 + H 3 2 1 2.096031488204 110.67272301 167.85853672 + H 4 3 2 2.105960219788 107.82155512 55.64958596 + H 5 4 3 2.092542782901 115.21954423 61.06379621 + H 6 5 4 2.084592536761 121.22655646 359.24074721 + H 6 5 4 2.080832459726 121.68089582 179.53352821 + H 7 4 3 2.110804770181 108.01757889 284.43753608 + H 8 7 4 2.090621564002 115.11953393 297.54508712 + H 9 8 7 2.084655433903 121.24749047 359.51479425 + H 9 8 7 2.080825208174 121.64397304 179.85946358 + H 10 1 2 2.084686004611 119.72864110 178.31695234 + + + + ************************************************************ + * 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 ... 4839 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12117 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1811 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.642523409681 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.297e-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 ... 104585 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162488240150878 0.00e+00 2.27e-04 2.53e-03 3.46e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6162934569628078 -4.46e-05 1.26e-04 9.30e-04 3.40e-04 0.1 + 3 -388.6162985968579733 -5.14e-06 2.44e-05 1.86e-04 4.98e-05 0.1 + 4 -388.6162984845681194 1.12e-07 1.53e-05 1.52e-04 1.39e-04 0.1 + 5 -388.6162986450991639 -1.61e-07 1.01e-05 8.54e-05 1.99e-05 0.1 + 6 -388.6162986283135297 1.68e-08 5.59e-06 5.86e-05 1.68e-05 0.1 + 7 -388.6162986506943753 -2.24e-08 4.02e-06 3.85e-05 6.88e-06 0.1 + 8 -388.6162986453357462 5.36e-09 2.23e-06 2.76e-05 1.40e-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 : -388.61629865451516 Eh -10574.78710 eV + +Components: +Nuclear Repulsion : 506.64252340968096 Eh 13786.44395 eV +Electronic Energy : -895.25882206419612 Eh -24361.23105 eV +One Electron Energy: -1527.51182144816312 Eh -41565.70982 eV +Two Electron Energy: 632.25299938396699 Eh 17204.47877 eV + +Virial components: +Potential Energy : -772.47860761537027 Eh -21020.21156 eV +Kinetic Energy : 383.86230896085505 Eh 10445.42446 eV +Virial Ratio : 2.01238462225304 + +DFT components: +N(Alpha) : 37.000066466629 electrons +N(Beta) : 37.000066466629 electrons +N(Total) : 74.000132933259 electrons +E(X) : -56.309773461397 Eh +E(C) : -2.426990541364 Eh +E(XC) : -58.736764002761 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.3586e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7648e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2346e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2154e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4013e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9146e-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: 14.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024765738 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641064392190 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232727 0.000498062 0.000070387 + 2 C : -0.000140123 0.000465160 0.000149248 + 3 C : -0.000358437 0.000323286 -0.000040570 + 4 C : -0.000222951 -0.000007791 0.000058875 + 5 C : -0.000523477 -0.000294041 -0.000078308 + 6 C : -0.000487946 -0.000429374 0.000148629 + 7 C : 0.000233030 -0.000035795 -0.000143948 + 8 C : 0.000493403 -0.000341590 0.000028637 + 9 C : 0.000443479 -0.000459709 -0.000154898 + 10 C : 0.000432231 0.000298984 -0.000057555 + 11 H : 0.000075034 0.000105361 0.000020083 + 12 H : -0.000037654 0.000113156 0.000015363 + 13 H : -0.000034476 0.000117060 0.000074058 + 14 H : -0.000101971 0.000090947 -0.000052152 + 15 H : -0.000123993 0.000090010 0.000016135 + 16 H : -0.000067925 -0.000029203 0.000063084 + 17 H : -0.000134312 -0.000083802 -0.000067198 + 18 H : -0.000098161 -0.000103674 0.000061309 + 19 H : -0.000066590 -0.000073926 0.000009675 + 20 H : 0.000072717 -0.000029797 -0.000091298 + 21 H : 0.000130648 -0.000105061 0.000064175 + 22 H : 0.000088186 -0.000108003 -0.000062487 + 23 H : 0.000060090 -0.000080255 -0.000009091 + 24 H : 0.000136471 0.000079993 -0.000022155 + +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 ... 0.0017576312 +RMS gradient ... 0.0002071388 +MAX gradient ... 0.0005234766 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000008372 -0.000051973 -0.000035030 + 2 C : 0.000005800 0.000067887 -0.000028479 + 3 C : -0.000107517 -0.000082984 -0.000026755 + 4 C : 0.000128555 0.000002130 -0.000367144 + 5 C : 0.000023914 -0.000002492 0.000198112 + 6 C : -0.000097283 -0.000094304 -0.000004009 + 7 C : 0.000074536 0.000155899 0.000220306 + 8 C : -0.000017902 -0.000065200 -0.000092525 + 9 C : 0.000069787 -0.000061946 -0.000014529 + 10 C : -0.000085417 -0.000025913 0.000055733 + 11 H : -0.000018405 0.000008005 0.000001554 + 12 H : -0.000053919 -0.000009469 0.000033293 + 13 H : 0.000040490 0.000003940 0.000017297 + 14 H : 0.000066675 0.000009352 -0.000007427 + 15 H : 0.000029119 0.000038465 0.000043577 + 16 H : -0.000016457 -0.000020260 0.000039049 + 17 H : 0.000021920 0.000003617 -0.000018018 + 18 H : 0.000048671 0.000068702 -0.000010164 + 19 H : 0.000012402 0.000028956 -0.000037720 + 20 H : -0.000087378 -0.000044591 -0.000017137 + 21 H : -0.000011432 0.000004543 0.000005202 + 22 H : -0.000035520 0.000062094 0.000005569 + 23 H : -0.000001800 0.000027920 0.000032442 + 24 H : 0.000002789 -0.000022378 0.000006803 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000707456 -0.0000825909 0.0002236516 + +Norm of the Cartesian gradient ... 0.0006286526 +RMS gradient ... 0.0000740874 +MAX gradient ... 0.0003671443 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.839 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.043 sec ( 5.1%) +RI-J Coulomb gradient .... 0.181 sec ( 21.5%) +XC gradient .... 0.569 sec ( 67.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641064392 Eh +Current gradient norm .... 0.000628653 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 .... 0.999766172 +Lowest eigenvalues of augmented Hessian: + -0.000001975 0.002151916 0.003555401 0.015456949 0.016906694 +Length of the computed step .... 0.021629127 +The final length of the internal step .... 0.021629127 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0020082140 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0062162735 RMS(Int)= 0.0020084034 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000988 +Previously predicted energy change .... -0.000001396 +Actually observed energy change .... -0.000001990 +Ratio of predicted to observed change .... 1.425539900 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000019897 0.0000050000 YES + RMS gradient 0.0000334315 0.0001000000 YES + MAX gradient 0.0001315282 0.0003000000 YES + RMS step 0.0020082140 0.0020000000 NO + MAX step 0.0089249119 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.51 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) 1.5044 -0.000025 -0.0001 1.5043 + 2. B(C 2,C 1) 1.5323 0.000020 -0.0002 1.5320 + 3. B(C 3,C 2) 1.5424 -0.000001 -0.0003 1.5420 + 4. B(C 4,C 3) 1.5034 -0.000055 0.0001 1.5035 + 5. B(C 5,C 4) 1.3432 -0.000017 -0.0000 1.3432 + 6. B(C 6,C 3) 1.5573 -0.000132 0.0003 1.5576 + 7. B(C 7,C 6) 1.5094 0.000008 -0.0001 1.5093 + 8. B(C 8,C 7) 1.3430 -0.000022 -0.0000 1.3430 + 9. B(C 9,C 6) 1.5169 -0.000078 0.0000 1.5169 + 10. B(C 9,C 0) 1.3477 -0.000033 0.0000 1.3477 + 11. B(H 10,C 0) 1.1036 -0.000004 -0.0000 1.1036 + 12. B(H 11,C 1) 1.1119 -0.000002 0.0000 1.1120 + 13. B(H 12,C 1) 1.1156 0.000011 0.0000 1.1157 + 14. B(H 13,C 2) 1.1128 0.000004 0.0000 1.1128 + 15. B(H 14,C 2) 1.1092 -0.000012 0.0001 1.1092 + 16. B(H 15,C 3) 1.1144 0.000039 -0.0001 1.1143 + 17. B(H 16,C 4) 1.1073 0.000013 -0.0000 1.1073 + 18. B(H 17,C 5) 1.1031 -0.000003 -0.0000 1.1031 + 19. B(H 18,C 5) 1.1011 -0.000014 0.0000 1.1011 + 20. B(H 19,C 6) 1.1170 0.000032 -0.0001 1.1169 + 21. B(H 20,C 7) 1.1063 0.000002 -0.0000 1.1063 + 22. B(H 21,C 8) 1.1032 -0.000000 -0.0000 1.1031 + 23. B(H 22,C 8) 1.1011 -0.000010 0.0000 1.1011 + 24. B(H 23,C 9) 1.1032 0.000003 0.0000 1.1032 + 25. A(C 1,C 0,H 10) 117.67 -0.000017 0.01 117.68 + 26. A(C 9,C 0,H 10) 119.18 0.000017 -0.00 119.18 + 27. A(C 1,C 0,C 9) 123.14 -0.000000 -0.01 123.13 + 28. A(C 2,C 1,H 12) 110.30 0.000044 0.01 110.31 + 29. A(C 0,C 1,H 12) 109.44 -0.000035 0.01 109.45 + 30. A(H 11,C 1,H 12) 104.86 -0.000014 -0.01 104.84 + 31. A(C 2,C 1,H 11) 110.30 -0.000018 -0.01 110.29 + 32. A(C 0,C 1,H 11) 109.83 0.000066 0.01 109.83 + 33. A(C 0,C 1,C 2) 111.88 -0.000041 -0.00 111.88 + 34. A(H 13,C 2,H 14) 106.59 0.000036 -0.02 106.57 + 35. A(C 3,C 2,H 14) 109.59 0.000030 -0.00 109.59 + 36. A(C 1,C 2,H 14) 110.67 -0.000057 -0.00 110.67 + 37. A(C 1,C 2,C 3) 111.67 0.000011 0.01 111.68 + 38. A(C 1,C 2,H 13) 109.52 -0.000016 -0.00 109.51 + 39. A(C 3,C 2,H 13) 108.65 -0.000001 0.02 108.67 + 40. A(C 6,C 3,H 15) 107.39 0.000008 -0.00 107.39 + 41. A(C 4,C 3,H 15) 108.44 -0.000049 0.02 108.46 + 42. A(C 4,C 3,C 6) 111.36 0.000045 -0.04 111.32 + 43. A(C 2,C 3,C 4) 111.52 -0.000013 -0.01 111.51 + 44. A(C 2,C 3,C 6) 110.14 0.000020 0.01 110.14 + 45. A(C 2,C 3,H 15) 107.82 -0.000013 0.03 107.85 + 46. A(C 5,C 4,H 16) 119.05 -0.000005 -0.01 119.04 + 47. A(C 3,C 4,H 16) 115.22 -0.000040 0.00 115.22 + 48. A(C 3,C 4,C 5) 125.73 0.000045 0.00 125.73 + 49. A(C 4,C 5,H 18) 121.68 -0.000004 0.01 121.69 + 50. A(C 4,C 5,H 17) 121.23 -0.000087 0.02 121.25 + 51. A(H 17,C 5,H 18) 117.09 0.000091 -0.03 117.06 + 52. A(C 3,C 6,C 7) 111.22 0.000034 -0.03 111.19 + 53. A(C 7,C 6,C 9) 110.37 0.000008 -0.02 110.35 + 54. A(C 3,C 6,C 9) 111.42 -0.000001 0.01 111.43 + 55. A(C 9,C 6,H 19) 108.21 0.000057 -0.00 108.20 + 56. A(C 7,C 6,H 19) 107.44 -0.000033 0.01 107.46 + 57. A(C 3,C 6,H 19) 108.02 -0.000068 0.03 108.05 + 58. A(C 8,C 7,H 20) 119.41 0.000012 0.00 119.41 + 59. A(C 6,C 7,H 20) 115.12 -0.000007 -0.01 115.11 + 60. A(C 6,C 7,C 8) 125.47 -0.000005 0.00 125.47 + 61. A(H 21,C 8,H 22) 117.11 0.000078 -0.03 117.08 + 62. A(C 7,C 8,H 22) 121.64 -0.000006 0.00 121.65 + 63. A(C 7,C 8,H 21) 121.25 -0.000071 0.03 121.27 + 64. A(C 0,C 9,C 6) 124.30 0.000034 0.01 124.30 + 65. A(C 6,C 9,H 23) 115.97 -0.000039 -0.00 115.97 + 66. A(C 0,C 9,H 23) 119.73 0.000005 -0.00 119.72 + 67. D(H 11,C 1,C 0,C 9) -136.75 -0.000003 -0.02 -136.77 + 68. D(H 12,C 1,C 0,C 9) 108.65 -0.000003 -0.01 108.64 + 69. D(H 11,C 1,C 0,H 10) 42.48 0.000000 -0.04 42.44 + 70. D(C 2,C 1,C 0,H 10) 165.32 -0.000004 -0.04 165.27 + 71. D(C 2,C 1,C 0,C 9) -13.91 -0.000007 -0.03 -13.94 + 72. D(C 3,C 2,C 1,H 11) 168.04 0.000022 0.04 168.09 + 73. D(H 13,C 2,C 1,H 12) 163.01 0.000026 -0.00 163.01 + 74. D(H 13,C 2,C 1,H 11) 47.65 0.000027 0.01 47.67 + 75. D(H 13,C 2,C 1,C 0) -74.92 -0.000016 0.01 -74.90 + 76. D(C 3,C 2,C 1,C 0) 45.48 -0.000021 0.04 45.52 + 77. D(C 3,C 2,C 1,H 12) -76.59 0.000020 0.03 -76.57 + 78. D(C 6,C 3,C 2,C 1) -61.23 0.000012 0.02 -61.22 + 79. D(C 4,C 3,C 2,H 14) 51.60 -0.000007 0.07 51.66 + 80. D(C 4,C 3,C 2,H 13) -64.50 -0.000065 0.08 -64.42 + 81. D(C 6,C 3,C 2,H 14) 175.77 0.000056 0.01 175.78 + 82. D(C 6,C 3,C 2,H 13) 59.67 -0.000002 0.03 59.70 + 83. D(C 4,C 3,C 2,C 1) 174.60 -0.000051 0.07 174.67 + 84. D(H 16,C 4,C 3,C 6) -62.41 -0.000005 -0.42 -62.84 + 85. D(H 16,C 4,C 3,C 2) 61.06 0.000044 -0.45 60.61 + 86. D(C 5,C 4,C 3,H 15) -0.03 -0.000002 -0.47 -0.50 + 87. D(C 5,C 4,C 3,C 6) 117.92 0.000004 -0.48 117.43 + 88. D(C 5,C 4,C 3,C 2) -118.61 0.000053 -0.51 -119.12 + 89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.13 + 90. D(H 18,C 5,C 4,C 3) 179.53 -0.000007 0.06 179.59 + 91. D(H 17,C 5,C 4,H 16) 179.58 0.000005 -0.00 179.58 + 92. D(H 17,C 5,C 4,C 3) -0.76 -0.000004 0.06 -0.70 + 93. D(C 9,C 6,C 3,C 2) 43.16 -0.000021 -0.07 43.09 + 94. D(C 7,C 6,C 3,H 15) 49.61 0.000014 -0.15 49.46 + 95. D(C 7,C 6,C 3,C 4) -68.97 0.000042 -0.15 -69.12 + 96. D(C 9,C 6,C 3,C 4) 167.42 0.000008 -0.11 167.31 + 97. D(C 7,C 6,C 3,C 2) 166.76 0.000013 -0.11 166.65 + 98. D(C 9,C 6,C 3,H 15) -73.99 -0.000020 -0.11 -74.11 + 99. D(H 20,C 7,C 6,C 9) 61.75 0.000017 -0.21 61.54 + 100. D(H 20,C 7,C 6,C 3) -62.45 -0.000011 -0.18 -62.64 + 101. D(C 8,C 7,C 6,H 19) -0.11 0.000067 -0.25 -0.35 + 102. D(C 8,C 7,C 6,C 9) -117.89 0.000013 -0.24 -118.12 + 103. D(C 8,C 7,C 6,C 3) 117.91 -0.000016 -0.21 117.70 + 104. D(H 22,C 8,C 7,H 20) 0.24 -0.000006 0.00 0.24 + 105. D(H 22,C 8,C 7,C 6) 179.86 -0.000001 0.03 179.89 + 106. D(H 21,C 8,C 7,H 20) 179.90 -0.000005 -0.00 179.89 + 107. D(H 21,C 8,C 7,C 6) -0.49 -0.000001 0.03 -0.46 + 108. D(H 23,C 9,C 6,C 7) 42.34 -0.000036 0.11 42.46 + 109. D(H 23,C 9,C 6,C 3) 166.43 0.000013 0.07 166.50 + 110. D(C 0,C 9,C 6,H 19) 105.94 -0.000042 0.12 106.06 + 111. D(C 0,C 9,C 6,C 7) -136.75 -0.000043 0.12 -136.62 + 112. D(C 0,C 9,C 6,C 3) -12.67 0.000006 0.08 -12.59 + 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000001 -0.00 -0.90 + 114. D(H 23,C 9,C 0,C 1) 178.32 0.000002 -0.02 178.30 + 115. D(C 6,C 9,C 0,H 10) 178.16 0.000006 -0.01 178.15 + 116. D(C 6,C 9,C 0,C 1) -2.62 0.000009 -0.02 -2.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.344 %) +Internal coordinates : 0.000 s ( 0.385 %) +B/P matrices and projection : 0.001 s (16.903 %) +Hessian update/contruction : 0.000 s ( 5.445 %) +Making the step : 0.001 s (14.555 %) +Converting the step to Cartesian: 0.000 s ( 1.356 %) +Storing new data : 0.000 s ( 0.445 %) +Checking convergence : 0.000 s ( 0.425 %) +Final printing : 0.003 s (60.121 %) +Total time : 0.005 s + +Time for energy+gradient : 5.023 s +Time for complete geometry iter : 5.613 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.008542 2.316490 0.276992 + C -0.459047 2.471929 0.568744 + C -1.286988 1.340449 -0.048886 + C -0.645341 -0.038696 0.204342 + C -1.523653 -1.154538 -0.289646 + C -2.048052 -2.133259 0.466124 + C 0.768380 -0.100212 -0.446626 + C 1.546200 -1.294524 0.049997 + C 1.984236 -2.310663 -0.711055 + C 1.548295 1.177187 -0.199538 + H 1.661587 3.188364 0.453933 + H -0.815253 3.457565 0.197066 + H -0.616429 2.508847 1.672626 + H -1.370780 1.498041 -1.147320 + H -2.321355 1.348554 0.351603 + H -0.510805 -0.156078 1.304283 + H -1.742340 -1.137722 -1.375000 + H -1.848351 -2.188885 1.549579 + H -2.690413 -2.916451 0.034291 + H 0.636767 -0.220940 -1.549180 + H 1.759917 -1.297328 1.135459 + H 1.787068 -2.339895 -1.796038 + H 2.549515 -3.152334 -0.281484 + H 2.628299 1.134101 -0.420267 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.905867 4.377532 0.523438 + 1 C 6.0000 0 12.011 -0.867474 4.671269 1.074771 + 2 C 6.0000 0 12.011 -2.432054 2.533082 -0.092381 + 3 C 6.0000 0 12.011 -1.219517 -0.073126 0.386151 + 4 C 6.0000 0 12.011 -2.879287 -2.181761 -0.547351 + 5 C 6.0000 0 12.011 -3.870257 -4.031275 0.880847 + 6 C 6.0000 0 12.011 1.452027 -0.189373 -0.844000 + 7 C 6.0000 0 12.011 2.921895 -2.446295 0.094481 + 8 C 6.0000 0 12.011 3.749663 -4.366520 -1.343700 + 9 C 6.0000 0 12.011 2.925854 2.224560 -0.377073 + 10 H 1.0000 0 1.008 3.139944 6.025135 0.857809 + 11 H 1.0000 0 1.008 -1.540604 6.533851 0.372401 + 12 H 1.0000 0 1.008 -1.164882 4.741033 3.160805 + 13 H 1.0000 0 1.008 -2.590398 2.830887 -2.168121 + 14 H 1.0000 0 1.008 -4.386726 2.548397 0.664434 + 15 H 1.0000 0 1.008 -0.965282 -0.294944 2.464738 + 16 H 1.0000 0 1.008 -3.292546 -2.149984 -2.598373 + 17 H 1.0000 0 1.008 -3.492877 -4.136393 2.928281 + 18 H 1.0000 0 1.008 -5.084144 -5.511293 0.064801 + 19 H 1.0000 0 1.008 1.203315 -0.417515 -2.927527 + 20 H 1.0000 0 1.008 3.325761 -2.451594 2.145707 + 21 H 1.0000 0 1.008 3.377069 -4.421761 -3.394020 + 22 H 1.0000 0 1.008 4.817885 -5.957049 -0.531927 + 23 H 1.0000 0 1.008 4.966766 2.143140 -0.794190 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504359696480 0.00000000 0.00000000 + C 2 1 0 1.532056750957 111.88274437 0.00000000 + C 3 2 1 1.542037259646 111.68187816 45.51836879 + C 4 3 2 1.503516040071 111.51395010 174.66778285 + C 5 4 3 1.343159178011 125.73155569 240.88294318 + C 4 3 2 1.557609837274 110.14245021 298.78291596 + C 7 4 3 1.509311039422 111.19097177 166.65050915 + C 8 7 4 1.342987094235 125.47457170 117.70107144 + C 1 2 3 1.347748837641 123.13494692 346.05616344 + H 1 2 3 1.103603366446 117.68118226 165.27073875 + H 2 1 3 1.111982776352 109.83214449 237.17304016 + H 2 1 3 1.115655133196 109.44663819 122.58006909 + H 3 2 1 1.112840419014 109.51322759 285.09886068 + H 3 2 1 1.109222385984 110.67038550 167.90400122 + H 4 3 2 1.114337173653 107.85098193 55.68543046 + H 5 4 3 1.107293760225 115.22328482 60.61192811 + H 6 5 4 1.103109305580 121.24643423 359.29904045 + H 6 5 4 1.101134631533 121.69276776 179.59015286 + H 7 4 3 1.116925935899 108.05137902 284.34577568 + H 8 7 4 1.106304907759 115.11277354 297.36241376 + H 9 8 7 1.103139474160 121.27274217 359.54194560 + H 9 8 7 1.101128461555 121.64869849 179.89125213 + H 10 1 2 1.103171192246 119.72488160 178.30151364 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842827833257 0.00000000 0.00000000 + C 2 1 0 2.895167680934 111.88274437 0.00000000 + C 3 2 1 2.914028109033 111.68187816 45.51836879 + C 4 3 2 2.841233553692 111.51395010 174.66778285 + C 5 4 3 2.538203000704 125.73155569 240.88294318 + C 4 3 2 2.943456015949 110.14245021 298.78291596 + C 7 4 3 2.852184515412 111.19097177 166.65050915 + C 8 7 4 2.537877809495 125.47457170 117.70107144 + C 1 2 3 2.546876200452 123.13494692 346.05616344 + H 1 2 3 2.085508123057 117.68118226 165.27073875 + H 2 1 3 2.101342912944 109.83214449 237.17304016 + H 2 1 3 2.108282661643 109.44663819 122.58006909 + H 3 2 1 2.102963622695 109.51322759 285.09886068 + H 3 2 1 2.096126531124 110.67038550 167.90400122 + H 4 3 2 2.105792079052 107.85098193 55.68543046 + H 5 4 3 2.092481956625 115.22328482 60.61192811 + H 6 5 4 2.084574483326 121.24643423 359.29904045 + H 6 5 4 2.080842890173 121.69276776 179.59015286 + H 7 4 3 2.110684130722 108.05137902 284.34577568 + H 8 7 4 2.090613296277 115.11277354 297.36241376 + H 9 8 7 2.084631493680 121.27274217 359.54194560 + H 9 8 7 2.080831230605 121.64869849 179.89125213 + H 10 1 2 2.084691432176 119.72488160 178.30151364 + + + + ************************************************************ + * 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 ... 4841 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12117 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1813 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.690598379928 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.296e-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 ... 104585 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162463945254331 0.00e+00 2.19e-04 2.42e-03 3.28e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6162888278200853 -4.24e-05 1.21e-04 8.86e-04 3.22e-04 0.1 + 3 -388.6162936355170814 -4.81e-06 2.42e-05 2.08e-04 4.81e-05 0.1 + 4 -388.6162934878943815 1.48e-07 1.58e-05 1.59e-04 1.34e-04 0.1 + 5 -388.6162936851591212 -1.97e-07 8.97e-06 7.24e-05 1.16e-05 0.1 + 6 -388.6162936702717161 1.49e-08 4.87e-06 4.57e-05 1.85e-05 0.1 + 7 -388.6162936876037293 -1.73e-08 4.08e-06 3.83e-05 8.14e-06 0.1 + 8 -388.6162936853345400 2.27e-09 2.22e-06 2.38e-05 1.10e-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 : -388.61629368996114 Eh -10574.78696 eV + +Components: +Nuclear Repulsion : 506.69059837992791 Eh 13787.75214 eV +Electronic Energy : -895.30689206988905 Eh -24362.53910 eV +One Electron Energy: -1527.60841907959116 Eh -41568.33838 eV +Two Electron Energy: 632.30152700970211 Eh 17205.79928 eV + +Virial components: +Potential Energy : -772.47950217543223 Eh -21020.23590 eV +Kinetic Energy : 383.86320848547109 Eh 10445.44894 eV +Virial Ratio : 2.01238223695166 + +DFT components: +N(Alpha) : 37.000064331837 electrons +N(Beta) : 37.000064331837 electrons +N(Total) : 74.000128663673 electrons +E(X) : -56.309997324593 Eh +E(C) : -2.427015085013 Eh +E(XC) : -58.737012409606 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2692e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3772e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2205e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1836e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0997e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6841e-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: 14.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024772025 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641065714610 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232888 0.000498126 0.000070039 + 2 C : -0.000140031 0.000465171 0.000149487 + 3 C : -0.000358800 0.000323266 -0.000040105 + 4 C : -0.000223339 -0.000007332 0.000058970 + 5 C : -0.000524140 -0.000293294 -0.000078655 + 6 C : -0.000488986 -0.000430160 0.000148287 + 7 C : 0.000233221 -0.000035440 -0.000144060 + 8 C : 0.000494016 -0.000341186 0.000029016 + 9 C : 0.000444543 -0.000460357 -0.000154473 + 10 C : 0.000432514 0.000298855 -0.000058283 + 11 H : 0.000075078 0.000105367 0.000019992 + 12 H : -0.000037619 0.000113144 0.000015431 + 13 H : -0.000034438 0.000117019 0.000074124 + 14 H : -0.000101971 0.000090907 -0.000051973 + 15 H : -0.000124046 0.000089889 0.000016364 + 16 H : -0.000068092 -0.000029091 0.000063221 + 17 H : -0.000134276 -0.000083477 -0.000067264 + 18 H : -0.000098541 -0.000103945 0.000061353 + 19 H : -0.000066727 -0.000074117 0.000009538 + 20 H : 0.000072822 -0.000029739 -0.000091439 + 21 H : 0.000130773 -0.000104878 0.000064309 + 22 H : 0.000088398 -0.000108225 -0.000062464 + 23 H : 0.000060247 -0.000080411 -0.000008967 + 24 H : 0.000136505 0.000079905 -0.000022447 + +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 ... 0.0017590112 +RMS gradient ... 0.0002073015 +MAX gradient ... 0.0005241396 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000020376 -0.000013371 -0.000001503 + 2 C : 0.000024820 -0.000075144 -0.000072385 + 3 C : 0.000034231 -0.000129769 -0.000043283 + 4 C : 0.000085617 0.000142971 -0.000138660 + 5 C : 0.000003456 -0.000022265 0.000130114 + 6 C : -0.000043912 -0.000037327 -0.000056767 + 7 C : 0.000059656 0.000072914 0.000118190 + 8 C : -0.000031868 -0.000042517 -0.000084366 + 9 C : 0.000021545 0.000017811 0.000008422 + 10 C : -0.000069605 -0.000036938 0.000059026 + 11 H : -0.000022369 -0.000014018 -0.000007967 + 12 H : -0.000080893 -0.000002030 0.000029512 + 13 H : 0.000041370 0.000023671 0.000015308 + 14 H : 0.000035236 0.000036073 -0.000000105 + 15 H : 0.000012689 0.000033418 0.000037306 + 16 H : -0.000024561 -0.000014513 0.000010074 + 17 H : 0.000002400 -0.000006693 0.000002779 + 18 H : 0.000025696 0.000035336 -0.000013560 + 19 H : 0.000010786 0.000018029 -0.000004374 + 20 H : -0.000037694 -0.000026214 -0.000008631 + 21 H : -0.000010322 0.000014370 0.000003383 + 22 H : -0.000009911 0.000021667 0.000008209 + 23 H : -0.000006834 0.000019851 0.000006105 + 24 H : 0.000000843 -0.000015314 0.000003175 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000810475 -0.0000848202 0.0002282690 + +Norm of the Cartesian gradient ... 0.0004118045 +RMS gradient ... 0.0000485316 +MAX gradient ... 0.0001429705 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.712 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.033 sec ( 4.6%) +RI-J Coulomb gradient .... 0.146 sec ( 20.5%) +XC gradient .... 0.499 sec ( 70.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641065715 Eh +Current gradient norm .... 0.000411805 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 .... 0.999922647 +Lowest eigenvalues of augmented Hessian: + -0.000000846 0.001878969 0.003524236 0.013264772 0.016892755 +Length of the computed step .... 0.012438781 +The final length of the internal step .... 0.012438781 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0011549118 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0036599437 RMS(Int)= 0.0011549458 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000423 +Previously predicted energy change .... -0.000000988 +Actually observed energy change .... -0.000001322 +Ratio of predicted to observed change .... 1.338784214 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000013224 0.0000050000 YES + RMS gradient 0.0000294962 0.0001000000 YES + MAX gradient 0.0001176977 0.0003000000 YES + RMS step 0.0011549118 0.0020000000 YES + MAX step 0.0047121401 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.03 + Max(Dihed) 0.27 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5044 -0.000056 0.0000 1.5044 + 2. B(C 2,C 1) 1.5321 -0.000077 -0.0000 1.5320 + 3. B(C 3,C 2) 1.5420 -0.000118 0.0000 1.5420 + 4. B(C 4,C 3) 1.5035 -0.000013 0.0000 1.5036 + 5. B(C 5,C 4) 1.3432 -0.000050 0.0000 1.3432 + 6. B(C 6,C 3) 1.5576 -0.000097 0.0003 1.5579 + 7. B(C 7,C 6) 1.5093 -0.000062 0.0000 1.5093 + 8. B(C 8,C 7) 1.3430 -0.000054 0.0000 1.3430 + 9. B(C 9,C 6) 1.5169 -0.000087 0.0001 1.5170 + 10. B(C 9,C 0) 1.3477 -0.000037 0.0000 1.3478 + 11. B(H 10,C 0) 1.1036 -0.000025 0.0000 1.1036 + 12. B(H 11,C 1) 1.1120 0.000014 -0.0000 1.1120 + 13. B(H 12,C 1) 1.1157 0.000009 -0.0000 1.1156 + 14. B(H 13,C 2) 1.1128 0.000002 0.0000 1.1128 + 15. B(H 14,C 2) 1.1092 0.000001 0.0000 1.1092 + 16. B(H 15,C 3) 1.1143 0.000009 -0.0001 1.1143 + 17. B(H 16,C 4) 1.1073 -0.000004 -0.0000 1.1073 + 18. B(H 17,C 5) 1.1031 -0.000009 -0.0000 1.1031 + 19. B(H 18,C 5) 1.1011 -0.000018 0.0000 1.1012 + 20. B(H 19,C 6) 1.1169 0.000016 -0.0001 1.1169 + 21. B(H 20,C 7) 1.1063 0.000001 -0.0000 1.1063 + 22. B(H 21,C 8) 1.1031 -0.000006 0.0000 1.1031 + 23. B(H 22,C 8) 1.1011 -0.000016 0.0000 1.1011 + 24. B(H 23,C 9) 1.1032 0.000002 -0.0000 1.1032 + 25. A(C 1,C 0,H 10) 117.68 0.000002 0.01 117.69 + 26. A(C 9,C 0,H 10) 119.18 0.000012 -0.00 119.18 + 27. A(C 1,C 0,C 9) 123.13 -0.000014 -0.00 123.13 + 28. A(C 2,C 1,H 12) 110.31 0.000050 -0.01 110.30 + 29. A(C 0,C 1,H 12) 109.45 -0.000048 0.02 109.47 + 30. A(H 11,C 1,H 12) 104.84 -0.000021 0.00 104.85 + 31. A(C 2,C 1,H 11) 110.29 -0.000046 0.00 110.29 + 32. A(C 0,C 1,H 11) 109.83 0.000069 -0.02 109.81 + 33. A(C 0,C 1,C 2) 111.88 -0.000005 -0.00 111.88 + 34. A(H 13,C 2,H 14) 106.57 0.000017 -0.02 106.55 + 35. A(C 3,C 2,H 14) 109.59 0.000025 -0.01 109.58 + 36. A(C 1,C 2,H 14) 110.67 -0.000046 0.01 110.68 + 37. A(C 1,C 2,C 3) 111.68 0.000004 0.01 111.69 + 38. A(C 1,C 2,H 13) 109.51 -0.000030 0.01 109.52 + 39. A(C 3,C 2,H 13) 108.67 0.000032 -0.00 108.66 + 40. A(C 6,C 3,H 15) 107.38 0.000020 -0.00 107.38 + 41. A(C 4,C 3,H 15) 108.46 -0.000034 0.02 108.48 + 42. A(C 4,C 3,C 6) 111.32 0.000018 -0.03 111.29 + 43. A(C 2,C 3,C 4) 111.51 -0.000022 -0.00 111.51 + 44. A(C 2,C 3,C 6) 110.14 0.000023 0.00 110.15 + 45. A(C 2,C 3,H 15) 107.85 -0.000004 0.02 107.87 + 46. A(C 5,C 4,H 16) 119.04 -0.000024 0.00 119.05 + 47. A(C 3,C 4,H 16) 115.22 -0.000014 0.00 115.23 + 48. A(C 3,C 4,C 5) 125.73 0.000038 -0.00 125.73 + 49. A(C 4,C 5,H 18) 121.69 0.000016 0.00 121.70 + 50. A(C 4,C 5,H 17) 121.25 -0.000055 0.02 121.27 + 51. A(H 17,C 5,H 18) 117.06 0.000039 -0.02 117.04 + 52. A(C 3,C 6,C 7) 111.19 0.000011 -0.02 111.17 + 53. A(C 7,C 6,C 9) 110.35 0.000016 -0.02 110.33 + 54. A(C 3,C 6,C 9) 111.43 -0.000010 0.01 111.43 + 55. A(C 9,C 6,H 19) 108.20 0.000030 -0.01 108.20 + 56. A(C 7,C 6,H 19) 107.46 -0.000025 0.01 107.47 + 57. A(C 3,C 6,H 19) 108.05 -0.000023 0.03 108.08 + 58. A(C 8,C 7,H 20) 119.41 0.000024 -0.00 119.41 + 59. A(C 6,C 7,H 20) 115.11 -0.000012 -0.00 115.11 + 60. A(C 6,C 7,C 8) 125.47 -0.000012 0.00 125.48 + 61. A(H 21,C 8,H 22) 117.08 0.000026 -0.02 117.06 + 62. A(C 7,C 8,H 22) 121.65 -0.000002 0.00 121.65 + 63. A(C 7,C 8,H 21) 121.27 -0.000024 0.02 121.29 + 64. A(C 0,C 9,C 6) 124.30 0.000006 0.00 124.31 + 65. A(C 6,C 9,H 23) 115.97 -0.000019 0.00 115.97 + 66. A(C 0,C 9,H 23) 119.72 0.000014 -0.01 119.72 + 67. D(H 11,C 1,C 0,C 9) -136.77 0.000001 0.02 -136.75 + 68. D(H 12,C 1,C 0,C 9) 108.64 0.000015 0.02 108.65 + 69. D(H 11,C 1,C 0,H 10) 42.44 0.000008 -0.01 42.43 + 70. D(C 2,C 1,C 0,H 10) 165.27 -0.000006 -0.02 165.25 + 71. D(C 2,C 1,C 0,C 9) -13.94 -0.000012 0.01 -13.93 + 72. D(C 3,C 2,C 1,H 11) 168.09 0.000049 -0.01 168.07 + 73. D(H 13,C 2,C 1,H 12) 163.01 0.000002 -0.01 163.00 + 74. D(H 13,C 2,C 1,H 11) 47.67 0.000026 -0.02 47.65 + 75. D(H 13,C 2,C 1,C 0) -74.90 -0.000026 0.01 -74.89 + 76. D(C 3,C 2,C 1,C 0) 45.52 -0.000003 0.01 45.53 + 77. D(C 3,C 2,C 1,H 12) -76.57 0.000026 -0.01 -76.57 + 78. D(C 6,C 3,C 2,C 1) -61.22 -0.000003 0.01 -61.20 + 79. D(C 4,C 3,C 2,H 14) 51.66 0.000012 0.04 51.70 + 80. D(C 4,C 3,C 2,H 13) -64.42 -0.000040 0.07 -64.35 + 81. D(C 6,C 3,C 2,H 14) 175.78 0.000036 -0.00 175.78 + 82. D(C 6,C 3,C 2,H 13) 59.70 -0.000016 0.03 59.72 + 83. D(C 4,C 3,C 2,C 1) 174.67 -0.000027 0.06 174.73 + 84. D(H 16,C 4,C 3,C 6) -62.84 -0.000008 -0.21 -63.05 + 85. D(H 16,C 4,C 3,C 2) 60.61 0.000019 -0.23 60.38 + 86. D(C 5,C 4,C 3,H 15) -0.50 -0.000013 -0.24 -0.74 + 87. D(C 5,C 4,C 3,C 6) 117.43 -0.000000 -0.25 117.19 + 88. D(C 5,C 4,C 3,C 2) -119.12 0.000027 -0.27 -119.39 + 89. D(H 18,C 5,C 4,H 16) -0.13 0.000001 -0.00 -0.13 + 90. D(H 18,C 5,C 4,C 3) 179.59 -0.000008 0.04 179.63 + 91. D(H 17,C 5,C 4,H 16) 179.58 0.000003 -0.00 179.58 + 92. D(H 17,C 5,C 4,C 3) -0.70 -0.000005 0.03 -0.67 + 93. D(C 9,C 6,C 3,C 2) 43.09 0.000003 -0.05 43.03 + 94. D(C 7,C 6,C 3,H 15) 49.46 0.000005 -0.11 49.34 + 95. D(C 7,C 6,C 3,C 4) -69.12 0.000025 -0.12 -69.24 + 96. D(C 9,C 6,C 3,C 4) 167.31 0.000003 -0.08 167.23 + 97. D(C 7,C 6,C 3,C 2) 166.65 0.000024 -0.09 166.56 + 98. D(C 9,C 6,C 3,H 15) -74.10 -0.000016 -0.07 -74.18 + 99. D(H 20,C 7,C 6,C 9) 61.54 0.000005 -0.13 61.41 + 100. D(H 20,C 7,C 6,C 3) -62.64 -0.000001 -0.11 -62.75 + 101. D(C 8,C 7,C 6,H 19) -0.35 0.000036 -0.17 -0.52 + 102. D(C 8,C 7,C 6,C 9) -118.12 0.000006 -0.16 -118.28 + 103. D(C 8,C 7,C 6,C 3) 117.70 -0.000001 -0.14 117.56 + 104. D(H 22,C 8,C 7,H 20) 0.24 0.000000 -0.01 0.24 + 105. D(H 22,C 8,C 7,C 6) 179.89 -0.000000 0.02 179.91 + 106. D(H 21,C 8,C 7,H 20) 179.89 -0.000002 -0.01 179.89 + 107. D(H 21,C 8,C 7,C 6) -0.46 -0.000002 0.02 -0.44 + 108. D(H 23,C 9,C 6,C 7) 42.46 -0.000012 0.08 42.54 + 109. D(H 23,C 9,C 6,C 3) 166.50 0.000007 0.05 166.54 + 110. D(C 0,C 9,C 6,H 19) 106.06 -0.000022 0.11 106.17 + 111. D(C 0,C 9,C 6,C 7) -136.62 -0.000026 0.11 -136.52 + 112. D(C 0,C 9,C 6,C 3) -12.59 -0.000007 0.07 -12.52 + 113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90 + 114. D(H 23,C 9,C 0,C 1) 178.30 0.000007 -0.03 178.27 + 115. D(C 6,C 9,C 0,H 10) 178.15 0.000015 -0.02 178.13 + 116. D(C 6,C 9,C 0,C 1) -2.65 0.000022 -0.05 -2.70 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.707 %) +Internal coordinates : 0.000 s ( 0.922 %) +B/P matrices and projection : 0.002 s (43.892 %) +Hessian update/contruction : 0.000 s (10.694 %) +Making the step : 0.001 s (23.725 %) +Converting the step to Cartesian: 0.000 s ( 1.264 %) +Storing new data : 0.000 s ( 0.407 %) +Checking convergence : 0.000 s ( 0.429 %) +Final printing : 0.001 s (17.938 %) +Total time : 0.005 s + +Time for energy+gradient : 4.948 s +Time for complete geometry iter : 5.581 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.008798 2.316887 0.276563 + C -0.458599 2.472462 0.569291 + C -1.287086 1.341305 -0.048109 + C -0.645827 -0.038142 0.204487 + C -1.524254 -1.153448 -0.290642 + C -2.045004 -2.135406 0.463463 + C 0.767959 -0.099931 -0.446964 + C 1.545927 -1.293570 0.051074 + C 1.981769 -2.311950 -0.708260 + C 1.548038 1.177672 -0.200812 + H 1.662111 3.188675 0.452984 + H -0.814551 3.458267 0.197823 + H -0.615599 2.509240 1.673219 + H -1.371516 1.499043 -1.146475 + H -2.321374 1.349464 0.352641 + H -0.511033 -0.156313 1.304248 + H -1.745845 -1.133609 -1.375337 + H -1.842496 -2.194434 1.546217 + H -2.687234 -2.918355 0.030936 + H 0.636652 -0.221479 -1.549405 + H 1.761391 -1.294057 1.136187 + H 1.782928 -2.343889 -1.792862 + H 2.547020 -3.153132 -0.277645 + H 2.627825 1.134701 -0.422622 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.906352 4.378281 0.522628 + 1 C 6.0000 0 12.011 -0.866626 4.672277 1.075805 + 2 C 6.0000 0 12.011 -2.432240 2.534700 -0.090913 + 3 C 6.0000 0 12.011 -1.220436 -0.072078 0.386424 + 4 C 6.0000 0 12.011 -2.880422 -2.179701 -0.549234 + 5 C 6.0000 0 12.011 -3.864497 -4.035332 0.875819 + 6 C 6.0000 0 12.011 1.451232 -0.188843 -0.844640 + 7 C 6.0000 0 12.011 2.921378 -2.444494 0.096517 + 8 C 6.0000 0 12.011 3.745001 -4.368953 -1.338418 + 9 C 6.0000 0 12.011 2.925368 2.225478 -0.379480 + 10 H 1.0000 0 1.008 3.140934 6.025723 0.856015 + 11 H 1.0000 0 1.008 -1.539278 6.535178 0.373831 + 12 H 1.0000 0 1.008 -1.163314 4.741776 3.161926 + 13 H 1.0000 0 1.008 -2.591791 2.832780 -2.166525 + 14 H 1.0000 0 1.008 -4.386762 2.550117 0.666395 + 15 H 1.0000 0 1.008 -0.965713 -0.295389 2.464672 + 16 H 1.0000 0 1.008 -3.299168 -2.142210 -2.599009 + 17 H 1.0000 0 1.008 -3.481812 -4.146880 2.921926 + 18 H 1.0000 0 1.008 -5.078137 -5.514891 0.058460 + 19 H 1.0000 0 1.008 1.203098 -0.418534 -2.927951 + 20 H 1.0000 0 1.008 3.328546 -2.445414 2.147082 + 21 H 1.0000 0 1.008 3.369245 -4.429309 -3.388019 + 22 H 1.0000 0 1.008 4.813171 -5.958556 -0.524673 + 23 H 1.0000 0 1.008 4.965869 2.144275 -0.798640 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504375796729 0.00000000 0.00000000 + C 2 1 0 1.532021897317 111.88310901 0.00000000 + C 3 2 1 1.542041916350 111.69056994 45.53115614 + C 4 3 2 1.503560165230 111.51027312 174.72564650 + C 5 4 3 1.343166537016 125.72671611 240.61203416 + C 4 3 2 1.557882187674 110.14327702 298.79790734 + C 7 4 3 1.509320986605 111.17079182 166.55801204 + C 8 7 4 1.342998711498 125.47837602 117.56546713 + C 1 2 3 1.347767009328 123.13397158 346.06604235 + H 1 2 3 1.103611034234 117.68613337 165.25079155 + H 2 1 3 1.111980849204 109.81081387 237.18257796 + H 2 1 3 1.115642723930 109.46421721 122.58600293 + H 3 2 1 1.112842429800 109.51955460 285.10572189 + H 3 2 1 1.109242713433 110.68389901 167.92335679 + H 4 3 2 1.114275207939 107.86934856 55.70720994 + H 5 4 3 1.107275222514 115.22766693 60.37765552 + H 6 5 4 1.103108745447 121.26684958 359.33277477 + H 6 5 4 1.101158128120 121.69545788 179.62686462 + H 7 4 3 1.116866354288 108.08254557 284.27857145 + H 8 7 4 1.106297496857 115.11222447 297.25369990 + H 9 8 7 1.103140743483 121.28923658 359.56429666 + H 9 8 7 1.101147329115 121.65147482 179.91227351 + H 10 1 2 1.103170289552 119.71987142 178.27471847 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842858258318 0.00000000 0.00000000 + C 2 1 0 2.895101817100 111.88310901 0.00000000 + C 3 2 1 2.914036908928 111.69056994 45.53115614 + C 4 3 2 2.841316938157 111.51027312 174.72564650 + C 5 4 3 2.538216907208 125.72671611 240.61203416 + C 4 3 2 2.943970683618 110.14327702 298.79790734 + C 7 4 3 2.852203312863 111.17079182 166.55801204 + C 8 7 4 2.537899762941 125.47837602 117.56546713 + C 1 2 3 2.546910539964 123.13397158 346.06604235 + H 1 2 3 2.085522613076 117.68613337 165.25079155 + H 2 1 3 2.101339271161 109.81081387 237.18257796 + H 2 1 3 2.108259211531 109.46421721 122.58600293 + H 3 2 1 2.102967422529 109.51955460 285.10572189 + H 3 2 1 2.096164944436 110.68389901 167.92335679 + H 4 3 2 2.105674980822 107.86934856 55.70720994 + H 5 4 3 2.092446925428 115.22766693 60.37765552 + H 6 5 4 2.084573424828 121.26684958 359.33277477 + H 6 5 4 2.080887292289 121.69545788 179.62686462 + H 7 4 3 2.110571537795 108.08254557 284.27857145 + H 8 7 4 2.090599291701 115.11222447 297.25369990 + H 9 8 7 2.084633892354 121.28923658 359.56429666 + H 9 8 7 2.080866885126 121.65147482 179.91227351 + H 10 1 2 2.084689726331 119.71987142 178.27471847 + + + + ************************************************************ + * 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 ... 4841 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12117 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1813 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.700346714755 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.295e-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 ... 0.006 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 ... 104580 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +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: 27.8 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162756292284257 0.00e+00 1.28e-04 1.34e-03 1.80e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6162900855158568 -1.45e-05 7.00e-05 4.91e-04 1.76e-04 0.1 + 3 -388.6162916935516023 -1.61e-06 1.32e-05 1.17e-04 2.85e-05 0.1 + 4 -388.6162916560821259 3.75e-08 8.32e-06 8.64e-05 7.73e-05 0.1 + 5 -388.6162917144105222 -5.83e-08 5.75e-06 4.83e-05 8.49e-06 0.1 + 6 -388.6162917044247251 9.99e-09 3.23e-06 2.32e-05 9.91e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61629171667607 Eh -10574.78691 eV + +Components: +Nuclear Repulsion : 506.70034671475469 Eh 13788.01740 eV +Electronic Energy : -895.31663843143076 Eh -24362.80431 eV +One Electron Energy: -1527.62862523669673 Eh -41568.88821 eV +Two Electron Energy: 632.31198680526597 Eh 17206.08390 eV + +Virial components: +Potential Energy : -772.47888752370113 Eh -21020.21918 eV +Kinetic Energy : 383.86259580702506 Eh 10445.43227 eV +Virial Ratio : 2.01238384766210 + +DFT components: +N(Alpha) : 37.000062913009 electrons +N(Beta) : 37.000062913009 electrons +N(Total) : 74.000125826019 electrons +E(X) : -56.309859533241 Eh +E(C) : -2.427004204578 Eh +E(XC) : -58.736863737819 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.9858e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3194e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2258e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2433e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.9134e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7440e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024774561 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641066277471 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000232987 0.000498187 0.000069849 + 2 C : -0.000139965 0.000465184 0.000149674 + 3 C : -0.000359033 0.000323248 -0.000039727 + 4 C : -0.000223582 -0.000007128 0.000059030 + 5 C : -0.000524483 -0.000292854 -0.000078916 + 6 C : -0.000489538 -0.000430580 0.000148018 + 7 C : 0.000233294 -0.000035259 -0.000144187 + 8 C : 0.000494363 -0.000340910 0.000029264 + 9 C : 0.000445155 -0.000460744 -0.000154112 + 10 C : 0.000432662 0.000298785 -0.000058857 + 11 H : 0.000075100 0.000105361 0.000019943 + 12 H : -0.000037575 0.000113130 0.000015485 + 13 H : -0.000034425 0.000116984 0.000074178 + 14 H : -0.000101993 0.000090881 -0.000051843 + 15 H : -0.000124078 0.000089818 0.000016530 + 16 H : -0.000068179 -0.000029054 0.000063323 + 17 H : -0.000134243 -0.000083291 -0.000067321 + 18 H : -0.000098736 -0.000104086 0.000061356 + 19 H : -0.000066802 -0.000074219 0.000009450 + 20 H : 0.000072872 -0.000029696 -0.000091559 + 21 H : 0.000130833 -0.000104764 0.000064388 + 22 H : 0.000088528 -0.000108358 -0.000062423 + 23 H : 0.000060333 -0.000080494 -0.000008874 + 24 H : 0.000136504 0.000079860 -0.000022670 + +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 ... 0.0017597694 +RMS gradient ... 0.0002073908 +MAX gradient ... 0.0005244834 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000022751 0.000017080 0.000018812 + 2 C : 0.000017208 -0.000087757 -0.000068027 + 3 C : 0.000062319 -0.000089085 -0.000033798 + 4 C : 0.000034069 0.000127546 0.000048040 + 5 C : 0.000000450 -0.000019733 0.000031050 + 6 C : -0.000006676 0.000000907 -0.000047562 + 7 C : 0.000007838 -0.000005811 0.000001215 + 8 C : -0.000024121 -0.000011633 -0.000033873 + 9 C : -0.000001965 0.000041253 0.000009806 + 10 C : -0.000019472 -0.000022342 0.000033817 + 11 H : -0.000010356 -0.000014513 -0.000009004 + 12 H : -0.000056552 0.000000571 0.000019397 + 13 H : 0.000024305 0.000016654 0.000010201 + 14 H : 0.000009695 0.000032553 0.000002686 + 15 H : -0.000001288 0.000015310 0.000014466 + 16 H : -0.000017310 -0.000005516 -0.000007700 + 17 H : -0.000005242 -0.000010593 0.000008939 + 18 H : 0.000006223 0.000004665 -0.000008638 + 19 H : 0.000005703 0.000003212 0.000010013 + 20 H : 0.000004311 -0.000001135 -0.000000363 + 21 H : -0.000007375 0.000009849 0.000001043 + 22 H : 0.000005654 -0.000004020 0.000004164 + 23 H : -0.000003071 0.000006357 -0.000007426 + 24 H : -0.000001595 -0.000003823 0.000002742 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000867462 -0.0000840738 0.0002319229 + +Norm of the Cartesian gradient ... 0.0002524671 +RMS gradient ... 0.0000297535 +MAX gradient ... 0.0001275462 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.774 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.033 sec ( 4.3%) +RI-J Coulomb gradient .... 0.162 sec ( 20.9%) +XC gradient .... 0.545 sec ( 70.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 116 +Current Energy .... -388.641066277 Eh +Current gradient norm .... 0.000252467 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 .... 0.999987394 +Lowest eigenvalues of augmented Hessian: + -0.000000280 0.001867377 0.003521153 0.011185745 0.016993080 +Length of the computed step .... 0.005021107 +The final length of the internal step .... 0.005021107 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004661981 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0014213897 RMS(Int)= 0.0004661445 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000140 +Previously predicted energy change .... -0.000000423 +Actually observed energy change .... -0.000000563 +Ratio of predicted to observed change .... 1.329856946 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000005629 0.0000050000 YES + RMS gradient 0.0000190983 0.0001000000 YES + MAX gradient 0.0000976483 0.0003000000 YES + RMS step 0.0004661981 0.0020000000 YES + MAX step 0.0014196517 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.08 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) 1.5044 -0.000037 0.0000 1.5044 + 2. B(C 2,C 1) 1.5320 -0.000072 0.0001 1.5321 + 3. B(C 3,C 2) 1.5420 -0.000098 0.0001 1.5422 + 4. B(C 4,C 3) 1.5036 0.000014 -0.0000 1.5035 + 5. B(C 5,C 4) 1.3432 -0.000034 0.0000 1.3432 + 6. B(C 6,C 3) 1.5579 -0.000035 0.0001 1.5580 + 7. B(C 7,C 6) 1.5093 -0.000056 0.0001 1.5094 + 8. B(C 8,C 7) 1.3430 -0.000035 0.0000 1.3430 + 9. B(C 9,C 6) 1.5170 -0.000036 0.0001 1.5171 + 10. B(C 9,C 0) 1.3478 -0.000014 0.0000 1.3478 + 11. B(H 10,C 0) 1.1036 -0.000019 0.0000 1.1036 + 12. B(H 11,C 1) 1.1120 0.000012 -0.0000 1.1120 + 13. B(H 12,C 1) 1.1156 0.000006 -0.0000 1.1156 + 14. B(H 13,C 2) 1.1128 0.000001 0.0000 1.1128 + 15. B(H 14,C 2) 1.1092 0.000006 -0.0000 1.1092 + 16. B(H 15,C 3) 1.1143 -0.000009 -0.0000 1.1143 + 17. B(H 16,C 4) 1.1073 -0.000009 -0.0000 1.1073 + 18. B(H 17,C 5) 1.1031 -0.000006 0.0000 1.1031 + 19. B(H 18,C 5) 1.1012 -0.000011 0.0000 1.1012 + 20. B(H 19,C 6) 1.1169 0.000000 -0.0000 1.1168 + 21. B(H 20,C 7) 1.1063 -0.000001 -0.0000 1.1063 + 22. B(H 21,C 8) 1.1031 -0.000005 0.0000 1.1031 + 23. B(H 22,C 8) 1.1011 -0.000009 0.0000 1.1012 + 24. B(H 23,C 9) 1.1032 -0.000001 0.0000 1.1032 + 25. A(C 1,C 0,H 10) 117.69 0.000014 -0.00 117.68 + 26. A(C 9,C 0,H 10) 119.17 0.000002 -0.00 119.17 + 27. A(C 1,C 0,C 9) 123.13 -0.000016 0.00 123.14 + 28. A(C 2,C 1,H 12) 110.30 0.000027 -0.01 110.30 + 29. A(C 0,C 1,H 12) 109.46 -0.000034 0.02 109.48 + 30. A(H 11,C 1,H 12) 104.85 -0.000014 0.01 104.86 + 31. A(C 2,C 1,H 11) 110.29 -0.000036 0.01 110.30 + 32. A(C 0,C 1,H 11) 109.81 0.000040 -0.02 109.79 + 33. A(C 0,C 1,C 2) 111.88 0.000015 -0.00 111.88 + 34. A(H 13,C 2,H 14) 106.55 -0.000000 -0.01 106.54 + 35. A(C 3,C 2,H 14) 109.58 0.000013 -0.01 109.58 + 36. A(C 1,C 2,H 14) 110.68 -0.000020 0.01 110.70 + 37. A(C 1,C 2,C 3) 111.69 -0.000001 0.01 111.70 + 38. A(C 1,C 2,H 13) 109.52 -0.000025 0.01 109.53 + 39. A(C 3,C 2,H 13) 108.66 0.000033 -0.01 108.65 + 40. A(C 6,C 3,H 15) 107.38 0.000018 -0.01 107.38 + 41. A(C 4,C 3,H 15) 108.48 -0.000013 0.01 108.49 + 42. A(C 4,C 3,C 6) 111.29 -0.000006 -0.01 111.28 + 43. A(C 2,C 3,C 4) 111.51 -0.000011 -0.00 111.51 + 44. A(C 2,C 3,C 6) 110.14 0.000012 0.00 110.15 + 45. A(C 2,C 3,H 15) 107.87 0.000002 0.00 107.87 + 46. A(C 5,C 4,H 16) 119.05 -0.000020 0.00 119.05 + 47. A(C 3,C 4,H 16) 115.23 0.000007 0.00 115.23 + 48. A(C 3,C 4,C 5) 125.73 0.000012 -0.00 125.72 + 49. A(C 4,C 5,H 18) 121.70 0.000018 -0.00 121.69 + 50. A(C 4,C 5,H 17) 121.27 -0.000018 0.01 121.28 + 51. A(H 17,C 5,H 18) 117.04 0.000000 -0.01 117.03 + 52. A(C 3,C 6,C 7) 111.17 -0.000004 -0.01 111.16 + 53. A(C 7,C 6,C 9) 110.33 0.000012 -0.01 110.32 + 54. A(C 3,C 6,C 9) 111.43 -0.000009 0.01 111.44 + 55. A(C 9,C 6,H 19) 108.20 -0.000002 -0.00 108.19 + 56. A(C 7,C 6,H 19) 107.47 -0.000007 0.01 107.48 + 57. A(C 3,C 6,H 19) 108.08 0.000011 0.01 108.09 + 58. A(C 8,C 7,H 20) 119.41 0.000018 -0.00 119.40 + 59. A(C 6,C 7,H 20) 115.11 -0.000006 0.00 115.11 + 60. A(C 6,C 7,C 8) 125.48 -0.000012 0.00 125.48 + 61. A(H 21,C 8,H 22) 117.06 -0.000008 -0.00 117.05 + 62. A(C 7,C 8,H 22) 121.65 0.000002 0.00 121.65 + 63. A(C 7,C 8,H 21) 121.29 0.000006 0.00 121.29 + 64. A(C 0,C 9,C 6) 124.30 -0.000006 0.00 124.31 + 65. A(C 6,C 9,H 23) 115.97 -0.000002 -0.00 115.97 + 66. A(C 0,C 9,H 23) 119.72 0.000009 -0.00 119.72 + 67. D(H 11,C 1,C 0,C 9) -136.75 0.000001 0.03 -136.72 + 68. D(H 12,C 1,C 0,C 9) 108.65 0.000015 0.02 108.67 + 69. D(H 11,C 1,C 0,H 10) 42.43 0.000005 0.01 42.44 + 70. D(C 2,C 1,C 0,H 10) 165.25 -0.000003 -0.00 165.25 + 71. D(C 2,C 1,C 0,C 9) -13.93 -0.000006 0.02 -13.91 + 72. D(C 3,C 2,C 1,H 11) 168.07 0.000041 -0.03 168.04 + 73. D(H 13,C 2,C 1,H 12) 163.00 -0.000005 -0.01 162.99 + 74. D(H 13,C 2,C 1,H 11) 47.65 0.000016 -0.02 47.62 + 75. D(H 13,C 2,C 1,C 0) -74.89 -0.000019 0.00 -74.89 + 76. D(C 3,C 2,C 1,C 0) 45.53 0.000005 -0.01 45.53 + 77. D(C 3,C 2,C 1,H 12) -76.58 0.000019 -0.02 -76.59 + 78. D(C 6,C 3,C 2,C 1) -61.20 -0.000009 0.01 -61.19 + 79. D(C 4,C 3,C 2,H 14) 51.70 0.000015 0.01 51.72 + 80. D(C 4,C 3,C 2,H 13) -64.35 -0.000011 0.03 -64.32 + 81. D(C 6,C 3,C 2,H 14) 175.78 0.000007 -0.00 175.78 + 82. D(C 6,C 3,C 2,H 13) 59.72 -0.000019 0.02 59.74 + 83. D(C 4,C 3,C 2,C 1) 174.73 -0.000001 0.03 174.75 + 84. D(H 16,C 4,C 3,C 6) -63.05 -0.000002 -0.06 -63.10 + 85. D(H 16,C 4,C 3,C 2) 60.38 -0.000000 -0.06 60.32 + 86. D(C 5,C 4,C 3,H 15) -0.74 -0.000009 -0.06 -0.80 + 87. D(C 5,C 4,C 3,C 6) 117.19 0.000002 -0.07 117.12 + 88. D(C 5,C 4,C 3,C 2) -119.39 0.000004 -0.08 -119.46 + 89. D(H 18,C 5,C 4,H 16) -0.13 0.000000 0.00 -0.13 + 90. D(H 18,C 5,C 4,C 3) 179.63 -0.000004 0.02 179.64 + 91. D(H 17,C 5,C 4,H 16) 179.58 0.000000 -0.00 179.57 + 92. D(H 17,C 5,C 4,C 3) -0.67 -0.000004 0.01 -0.65 + 93. D(C 9,C 6,C 3,C 2) 43.03 0.000014 -0.03 43.00 + 94. D(C 7,C 6,C 3,H 15) 49.35 -0.000000 -0.06 49.29 + 95. D(C 7,C 6,C 3,C 4) -69.24 0.000008 -0.06 -69.30 + 96. D(C 9,C 6,C 3,C 4) 167.23 0.000003 -0.04 167.19 + 97. D(C 7,C 6,C 3,C 2) 166.56 0.000019 -0.05 166.51 + 98. D(C 9,C 6,C 3,H 15) -74.18 -0.000005 -0.04 -74.22 + 99. D(H 20,C 7,C 6,C 9) 61.40 0.000001 -0.06 61.34 + 100. D(H 20,C 7,C 6,C 3) -62.75 0.000008 -0.05 -62.80 + 101. D(C 8,C 7,C 6,H 19) -0.52 0.000004 -0.08 -0.61 + 102. D(C 8,C 7,C 6,C 9) -118.28 0.000004 -0.08 -118.36 + 103. D(C 8,C 7,C 6,C 3) 117.57 0.000011 -0.07 117.50 + 104. D(H 22,C 8,C 7,H 20) 0.24 0.000003 -0.01 0.23 + 105. D(H 22,C 8,C 7,C 6) 179.91 -0.000001 0.01 179.92 + 106. D(H 21,C 8,C 7,H 20) 179.89 0.000001 -0.00 179.88 + 107. D(H 21,C 8,C 7,C 6) -0.44 -0.000003 0.01 -0.42 + 108. D(H 23,C 9,C 6,C 7) 42.54 0.000003 0.04 42.58 + 109. D(H 23,C 9,C 6,C 3) 166.54 -0.000001 0.02 166.57 + 110. D(C 0,C 9,C 6,H 19) 106.17 -0.000005 0.06 106.23 + 111. D(C 0,C 9,C 6,C 7) -136.51 -0.000009 0.06 -136.45 + 112. D(C 0,C 9,C 6,C 3) -12.51 -0.000012 0.04 -12.47 + 113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90 + 114. D(H 23,C 9,C 0,C 1) 178.27 0.000005 -0.02 178.26 + 115. D(C 6,C 9,C 0,H 10) 178.13 0.000013 -0.02 178.11 + 116. D(C 6,C 9,C 0,C 1) -2.70 0.000016 -0.04 -2.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.994 %) +Internal coordinates : 0.000 s ( 1.265 %) +B/P matrices and projection : 0.002 s (34.914 %) +Hessian update/contruction : 0.000 s ( 5.352 %) +Making the step : 0.001 s (16.260 %) +Converting the step to Cartesian: 0.000 s ( 1.400 %) +Storing new data : 0.000 s ( 0.407 %) +Checking convergence : 0.000 s ( 0.474 %) +Final printing : 0.002 s (38.844 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 15 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.008899 2.317019 0.276471 + C -0.458438 2.472724 0.569666 + C -1.287219 1.341641 -0.047623 + C -0.645991 -0.038067 0.204481 + C -1.524459 -1.153102 -0.291150 + C -2.044113 -2.136115 0.462372 + C 0.767816 -0.099828 -0.447212 + C 1.546060 -1.293097 0.051459 + C 1.980921 -2.312520 -0.707077 + C 1.547898 1.177944 -0.201526 + H 1.662337 3.188766 0.452751 + H -0.814006 3.458624 0.198132 + H -0.615407 2.509428 1.673583 + H -1.372023 1.499332 -1.145969 + H -2.321439 1.349652 0.353295 + H -0.510965 -0.156645 1.304158 + H -1.746854 -1.132217 -1.375660 + H -1.840838 -2.196309 1.544920 + H -2.686260 -2.918961 0.029489 + H 0.636570 -0.221780 -1.549593 + H 1.762435 -1.292496 1.136387 + H 1.781185 -2.345723 -1.791481 + H 2.546313 -3.153376 -0.275977 + H 2.627576 1.135106 -0.423898 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.906542 4.378531 0.522455 + 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 + 2 C 6.0000 0 12.011 -2.432491 2.535335 -0.089995 + 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 + 4 C 6.0000 0 12.011 -2.880809 -2.179048 -0.550194 + 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873757 + 6 C 6.0000 0 12.011 1.450963 -0.188647 -0.845109 + 7 C 6.0000 0 12.011 2.921630 -2.443600 0.097244 + 8 C 6.0000 0 12.011 3.743399 -4.370029 -1.336182 + 9 C 6.0000 0 12.011 2.925103 2.225991 -0.380830 + 10 H 1.0000 0 1.008 3.141361 6.025895 0.855575 + 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374416 + 12 H 1.0000 0 1.008 -1.162950 4.742132 3.162614 + 13 H 1.0000 0 1.008 -2.592748 2.833326 -2.165567 + 14 H 1.0000 0 1.008 -4.386884 2.550472 0.667631 + 15 H 1.0000 0 1.008 -0.965585 -0.296016 2.464501 + 16 H 1.0000 0 1.008 -3.301075 -2.139580 -2.599621 + 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 + 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055727 + 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 + 20 H 1.0000 0 1.008 3.330520 -2.442463 2.147460 + 21 H 1.0000 0 1.008 3.365952 -4.432773 -3.385409 + 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 + 23 H 1.0000 0 1.008 4.965399 2.145040 -0.801051 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504421336334 0.00000000 0.00000000 + C 2 1 0 1.532080802617 111.88129518 0.00000000 + C 3 2 1 1.542181733864 111.69705483 45.52554184 + C 4 3 2 1.503548969722 111.50934781 174.75301233 + C 5 4 3 1.343186644536 125.72215812 240.53619726 + C 4 3 2 1.558002224289 110.14495308 298.81292030 + C 7 4 3 1.509380017390 111.16341378 166.50605325 + C 8 7 4 1.343020428609 125.48103667 117.49704895 + C 1 2 3 1.347773537568 123.13751860 346.08548828 + H 1 2 3 1.103629829055 117.68461437 165.24887137 + H 2 1 3 1.111964702186 109.78737313 237.18967163 + H 2 1 3 1.115625559373 109.48019339 122.58474232 + H 3 2 1 1.112843317759 109.52819803 285.10701093 + H 3 2 1 1.109239232096 110.69596073 167.92290583 + H 4 3 2 1.114262778379 107.87402677 55.71856289 + H 5 4 3 1.107274487938 115.22819064 60.31662006 + H 6 5 4 1.103110720179 121.27741779 359.34705769 + H 6 5 4 1.101176324376 121.69259624 179.64265077 + H 7 4 3 1.116843976365 108.09298724 284.23781734 + H 8 7 4 1.106294201842 115.11370743 297.20007776 + H 9 8 7 1.103145005513 121.29359199 359.57618270 + H 9 8 7 1.101160447016 121.65173422 179.92071816 + H 10 1 2 1.103172051529 119.71654165 178.25587751 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842944315700 0.00000000 0.00000000 + C 2 1 0 2.895213131985 111.88129518 0.00000000 + C 3 2 1 2.914301125738 111.69705483 45.52554184 + C 4 3 2 2.841295781714 111.50934781 174.75301233 + C 5 4 3 2.538254904913 125.72215812 240.53619726 + C 4 3 2 2.944197519947 110.14495308 298.81292030 + C 7 4 3 2.852314864881 111.16341378 166.50605325 + C 8 7 4 2.537940802332 125.48103667 117.49704895 + C 1 2 3 2.546922876549 123.13751860 346.08548828 + H 1 2 3 2.085558130141 117.68461437 165.24887137 + H 2 1 3 2.101308757719 109.78737313 237.18967163 + H 2 1 3 2.108226775217 109.48019339 122.58474232 + H 3 2 1 2.102969100530 109.52819803 285.10701093 + H 3 2 1 2.096158365662 110.69596073 167.92290583 + H 4 3 2 2.105651492358 107.87402677 55.71856289 + H 5 4 3 2.092445537280 115.22819064 60.31662006 + H 6 5 4 2.084577156531 121.27741779 359.34705769 + H 6 5 4 2.080921678229 121.69259624 179.64265077 + H 7 4 3 2.110529249649 108.09298724 284.23781734 + H 8 7 4 2.090593065027 115.11370743 297.20007776 + H 9 8 7 2.084641946423 121.29359199 359.57618270 + H 9 8 7 2.080891674366 121.65173422 179.92071816 + H 10 1 2 2.084693055985 119.71654165 178.25587751 + +--------------------- +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 ... 4841 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12119 + la=0 lb=0: 1599 shell pairs + la=1 lb=0: 1813 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 528 shell pairs + la=2 lb=1: 310 shell pairs + la=2 lb=2: 50 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.80 + MB left = 4086.20 + 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= 506.692557573213 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.294e-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 ... 104576 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4357 +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: 27.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 506.6925575732 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: 12.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6162893475082001 0.00e+00 5.14e-05 4.33e-04 5.60e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6162915301360954 -2.18e-06 2.72e-05 1.57e-04 5.51e-05 0.1 + 3 -388.6162917638073395 -2.34e-07 8.33e-06 9.46e-05 1.65e-05 0.1 + 4 -388.6162917379892860 2.58e-08 6.08e-06 6.85e-05 4.45e-05 0.1 + 5 -388.6162917723919463 -3.44e-08 3.38e-06 2.36e-05 3.94e-06 0.1 + 6 -388.6162917667207921 5.67e-09 2.07e-06 1.55e-05 5.41e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61629177130476 Eh -10574.78691 eV + +Components: +Nuclear Repulsion : 506.69255757321321 Eh 13787.80545 eV +Electronic Energy : -895.30884934451797 Eh -24362.59236 eV +One Electron Energy: -1527.61347918434149 Eh -41568.47607 eV +Two Electron Energy: 632.30462983982352 Eh 17205.88371 eV + +Virial components: +Potential Energy : -772.47800584120046 Eh -21020.19519 eV +Kinetic Energy : 383.86171406989564 Eh 10445.40827 eV +Virial Ratio : 2.01238617326797 + +DFT components: +N(Alpha) : 37.000062314400 electrons +N(Beta) : 37.000062314400 electrons +N(Total) : 74.000124628799 electrons +E(X) : -56.309655205538 Eh +E(C) : -2.426985748182 Eh +E(XC) : -58.736640953720 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.6712e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5460e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0652e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.5354e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4093e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5513e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.909056 -269.6391 + 1 2.0000 -9.906649 -269.5736 + 2 2.0000 -9.901839 -269.4427 + 3 2.0000 -9.898887 -269.3624 + 4 2.0000 -9.898526 -269.3526 + 5 2.0000 -9.898127 -269.3417 + 6 2.0000 -9.895674 -269.2750 + 7 2.0000 -9.893933 -269.2276 + 8 2.0000 -9.890531 -269.1350 + 9 2.0000 -9.890325 -269.1294 + 10 2.0000 -0.765301 -20.8249 + 11 2.0000 -0.702361 -19.1122 + 12 2.0000 -0.695907 -18.9366 + 13 2.0000 -0.649079 -17.6623 + 14 2.0000 -0.635493 -17.2926 + 15 2.0000 -0.558471 -15.1968 + 16 2.0000 -0.541527 -14.7357 + 17 2.0000 -0.495068 -13.4715 + 18 2.0000 -0.489238 -13.3128 + 19 2.0000 -0.459165 -12.4945 + 20 2.0000 -0.437773 -11.9124 + 21 2.0000 -0.402345 -10.9484 + 22 2.0000 -0.396246 -10.7824 + 23 2.0000 -0.389108 -10.5882 + 24 2.0000 -0.378936 -10.3114 + 25 2.0000 -0.367417 -9.9979 + 26 2.0000 -0.358544 -9.7565 + 27 2.0000 -0.339073 -9.2267 + 28 2.0000 -0.325821 -8.8660 + 29 2.0000 -0.310291 -8.4434 + 30 2.0000 -0.310011 -8.4358 + 31 2.0000 -0.287875 -7.8335 + 32 2.0000 -0.281431 -7.6581 + 33 2.0000 -0.273507 -7.4425 + 34 2.0000 -0.228167 -6.2087 + 35 2.0000 -0.223938 -6.0937 + 36 2.0000 -0.212024 -5.7695 + 37 0.0000 -0.031379 -0.8539 + 38 0.0000 -0.020801 -0.5660 + 39 0.0000 -0.005131 -0.1396 + 40 0.0000 0.039897 1.0857 + 41 0.0000 0.040609 1.1050 + 42 0.0000 0.068550 1.8653 + 43 0.0000 0.070053 1.9062 + 44 0.0000 0.079840 2.1726 + 45 0.0000 0.085480 2.3260 + 46 0.0000 0.096581 2.6281 + 47 0.0000 0.098822 2.6891 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.100224 + 1 C : 0.071022 + 2 C : 0.019618 + 3 C : -0.087614 + 4 C : -0.001167 + 5 C : -0.045603 + 6 C : 0.022278 + 7 C : -0.022090 + 8 C : -0.048146 + 9 C : -0.020338 + 10 H : 0.003479 + 11 H : 0.022580 + 12 H : 0.028367 + 13 H : 0.014599 + 14 H : 0.017464 + 15 H : 0.002425 + 16 H : 0.001556 + 17 H : 0.022624 + 18 H : 0.028533 + 19 H : 0.011810 + 20 H : 0.005690 + 21 H : 0.022751 + 22 H : 0.030057 + 23 H : 0.000328 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.182355 s : 3.182355 + pz : 1.000778 p : 2.886005 + px : 0.951393 + py : 0.933833 + dz2 : 0.003806 d : 0.031864 + dxz : 0.004861 + dyz : 0.003909 + dx2y2 : 0.008345 + dxy : 0.010943 + + 1 C s : 2.935251 s : 2.935251 + pz : 1.006233 p : 2.960623 + px : 0.964982 + py : 0.989407 + dz2 : 0.008970 d : 0.033105 + dxz : 0.005300 + dyz : 0.003546 + dx2y2 : 0.008422 + dxy : 0.006867 + + 2 C s : 3.018022 s : 3.018022 + pz : 0.998569 p : 2.930141 + px : 0.991392 + py : 0.940180 + dz2 : 0.008674 d : 0.032218 + dxz : 0.003559 + dyz : 0.005174 + dx2y2 : 0.008502 + dxy : 0.006310 + + 3 C s : 3.116331 s : 3.116331 + pz : 1.002206 p : 2.931343 + px : 0.949529 + py : 0.979608 + dz2 : 0.009391 d : 0.039940 + dxz : 0.005959 + dyz : 0.005461 + dx2y2 : 0.009315 + dxy : 0.009815 + + 4 C s : 3.150191 s : 3.150191 + pz : 0.929255 p : 2.818976 + px : 0.947165 + py : 0.942557 + dz2 : 0.009330 d : 0.032000 + dxz : 0.004428 + dyz : 0.006062 + dx2y2 : 0.006376 + dxy : 0.005805 + + 5 C s : 3.126405 s : 3.126405 + pz : 0.928746 p : 2.896304 + px : 0.988748 + py : 0.978810 + dz2 : 0.007426 d : 0.022894 + dxz : 0.003151 + dyz : 0.005132 + dx2y2 : 0.003067 + dxy : 0.004119 + + 6 C s : 3.025109 s : 3.025109 + pz : 1.007905 p : 2.912268 + px : 0.938344 + py : 0.966019 + dz2 : 0.009688 d : 0.040344 + dxz : 0.005732 + dyz : 0.005709 + dx2y2 : 0.008902 + dxy : 0.010312 + + 7 C s : 3.164932 s : 3.164932 + pz : 0.929258 p : 2.825026 + px : 0.948203 + py : 0.947565 + dz2 : 0.009299 d : 0.032132 + dxz : 0.003943 + dyz : 0.006766 + dx2y2 : 0.006164 + dxy : 0.005960 + + 8 C s : 3.127213 s : 3.127213 + pz : 0.931110 p : 2.898098 + px : 0.994568 + py : 0.972419 + dz2 : 0.007438 d : 0.022835 + dxz : 0.002778 + dyz : 0.005481 + dx2y2 : 0.003089 + dxy : 0.004049 + + 9 C s : 3.170714 s : 3.170714 + pz : 1.005016 p : 2.818710 + px : 0.852133 + py : 0.961562 + dz2 : 0.003640 d : 0.030914 + dxz : 0.002516 + dyz : 0.006050 + dx2y2 : 0.010649 + dxy : 0.008058 + + 10 H s : 0.974424 s : 0.974424 + pz : 0.005003 p : 0.022096 + px : 0.006956 + py : 0.010138 + + 11 H s : 0.955412 s : 0.955412 + pz : 0.005992 p : 0.022008 + px : 0.005108 + py : 0.010909 + + 12 H s : 0.949408 s : 0.949408 + pz : 0.012807 p : 0.022225 + px : 0.004537 + py : 0.004882 + + 13 H s : 0.963657 s : 0.963657 + pz : 0.012683 p : 0.021744 + px : 0.004850 + py : 0.004211 + + 14 H s : 0.960896 s : 0.960896 + pz : 0.005900 p : 0.021640 + px : 0.011849 + py : 0.003890 + + 15 H s : 0.977075 s : 0.977075 + pz : 0.012786 p : 0.020500 + px : 0.003887 + py : 0.003827 + + 16 H s : 0.976106 s : 0.976106 + pz : 0.013321 p : 0.022338 + px : 0.004892 + py : 0.004125 + + 17 H s : 0.954315 s : 0.954315 + pz : 0.013402 p : 0.023062 + px : 0.005130 + py : 0.004529 + + 18 H s : 0.948413 s : 0.948413 + pz : 0.005776 p : 0.023054 + px : 0.008008 + py : 0.009269 + + 19 H s : 0.967141 s : 0.967141 + pz : 0.012811 p : 0.021048 + px : 0.003947 + py : 0.004290 + + 20 H s : 0.972062 s : 0.972062 + pz : 0.013408 p : 0.022247 + px : 0.004932 + py : 0.003907 + + 21 H s : 0.954161 s : 0.954161 + pz : 0.013441 p : 0.023088 + px : 0.005190 + py : 0.004456 + + 22 H s : 0.946894 s : 0.946894 + pz : 0.005767 p : 0.023049 + px : 0.007347 + py : 0.009935 + + 23 H s : 0.977409 s : 0.977409 + pz : 0.005210 p : 0.022263 + px : 0.013392 + py : 0.003662 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.044914 + 1 C : -0.048650 + 2 C : -0.032313 + 3 C : -0.032949 + 4 C : -0.021666 + 5 C : -0.068973 + 6 C : -0.036427 + 7 C : -0.019897 + 8 C : -0.069570 + 9 C : -0.040911 + 10 H : 0.028247 + 11 H : 0.036847 + 12 H : 0.037443 + 13 H : 0.027513 + 14 H : 0.030005 + 15 H : 0.030078 + 16 H : 0.026741 + 17 H : 0.024629 + 18 H : 0.027750 + 19 H : 0.036605 + 20 H : 0.028138 + 21 H : 0.024457 + 22 H : 0.028273 + 23 H : 0.029546 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.881208 s : 2.881208 + pz : 0.991203 p : 3.079130 + px : 1.027941 + py : 1.059986 + dz2 : 0.008353 d : 0.084576 + dxz : 0.010540 + dyz : 0.009766 + dx2y2 : 0.025793 + dxy : 0.030124 + + 1 C s : 2.841857 s : 2.841857 + pz : 1.053162 p : 3.120339 + px : 1.031787 + py : 1.035391 + dz2 : 0.023817 d : 0.086454 + dxz : 0.012444 + dyz : 0.009248 + dx2y2 : 0.023122 + dxy : 0.017824 + + 2 C s : 2.849925 s : 2.849925 + pz : 1.056895 p : 3.098760 + px : 1.036876 + py : 1.004990 + dz2 : 0.023179 d : 0.083628 + dxz : 0.009222 + dyz : 0.011591 + dx2y2 : 0.021691 + dxy : 0.017946 + + 3 C s : 2.850041 s : 2.850041 + pz : 1.050527 p : 3.082066 + px : 1.009249 + py : 1.022289 + dz2 : 0.025894 d : 0.100842 + dxz : 0.014591 + dyz : 0.011685 + dx2y2 : 0.023538 + dxy : 0.025134 + + 4 C s : 2.887676 s : 2.887676 + pz : 1.051364 p : 3.048399 + px : 0.974116 + py : 1.022919 + dz2 : 0.025476 d : 0.085591 + dxz : 0.011362 + dyz : 0.018417 + dx2y2 : 0.014303 + dxy : 0.016033 + + 5 C s : 2.897787 s : 2.897787 + pz : 1.050072 p : 3.106540 + px : 1.016164 + py : 1.040304 + dz2 : 0.021190 d : 0.064645 + dxz : 0.008613 + dyz : 0.015853 + dx2y2 : 0.007033 + dxy : 0.011956 + + 6 C s : 2.847428 s : 2.847428 + pz : 1.048082 p : 3.086418 + px : 1.014482 + py : 1.023854 + dz2 : 0.025922 d : 0.102582 + dxz : 0.014106 + dyz : 0.013006 + dx2y2 : 0.022162 + dxy : 0.027386 + + 7 C s : 2.889935 s : 2.889935 + pz : 1.053394 p : 3.044732 + px : 0.966132 + py : 1.025206 + dz2 : 0.025381 d : 0.085230 + dxz : 0.009808 + dyz : 0.020130 + dx2y2 : 0.014214 + dxy : 0.015697 + + 8 C s : 2.898210 s : 2.898210 + pz : 1.050296 p : 3.106735 + px : 1.011638 + py : 1.044802 + dz2 : 0.021327 d : 0.064625 + dxz : 0.007345 + dyz : 0.017104 + dx2y2 : 0.007614 + dxy : 0.011235 + + 9 C s : 2.883388 s : 2.883388 + pz : 1.001761 p : 3.073750 + px : 1.031838 + py : 1.040151 + dz2 : 0.008258 d : 0.083773 + dxz : 0.006208 + dyz : 0.013791 + dx2y2 : 0.030923 + dxy : 0.024594 + + 10 H s : 0.905016 s : 0.905016 + pz : 0.014728 p : 0.066737 + px : 0.022761 + py : 0.029248 + + 11 H s : 0.898697 s : 0.898697 + pz : 0.015692 p : 0.064456 + px : 0.015224 + py : 0.033540 + + 12 H s : 0.898370 s : 0.898370 + pz : 0.038746 p : 0.064187 + px : 0.013136 + py : 0.012305 + + 13 H s : 0.907901 s : 0.907901 + pz : 0.039008 p : 0.064586 + px : 0.012397 + py : 0.013181 + + 14 H s : 0.904947 s : 0.904947 + pz : 0.015776 p : 0.065048 + px : 0.036693 + py : 0.012579 + + 15 H s : 0.905142 s : 0.905142 + pz : 0.039872 p : 0.064780 + px : 0.012551 + py : 0.012357 + + 16 H s : 0.907745 s : 0.907745 + pz : 0.039782 p : 0.065514 + px : 0.014015 + py : 0.011717 + + 17 H s : 0.908823 s : 0.908823 + pz : 0.040344 p : 0.066548 + px : 0.014460 + py : 0.011744 + + 18 H s : 0.905478 s : 0.905478 + pz : 0.016227 p : 0.066772 + px : 0.023658 + py : 0.026888 + + 19 H s : 0.898477 s : 0.898477 + pz : 0.039896 p : 0.064918 + px : 0.012338 + py : 0.012684 + + 20 H s : 0.906042 s : 0.906042 + pz : 0.040260 p : 0.065821 + px : 0.014207 + py : 0.011354 + + 21 H s : 0.908947 s : 0.908947 + pz : 0.040461 p : 0.066596 + px : 0.014747 + py : 0.011389 + + 22 H s : 0.904928 s : 0.904928 + pz : 0.016192 p : 0.066800 + px : 0.021677 + py : 0.028931 + + 23 H s : 0.903094 s : 0.903094 + pz : 0.015338 p : 0.067360 + px : 0.040847 + py : 0.011175 + + + + ***************************** + * 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 6.1002 6.0000 -0.1002 4.0138 4.0138 0.0000 + 1 C 5.9290 6.0000 0.0710 3.9843 3.9843 0.0000 + 2 C 5.9804 6.0000 0.0196 4.0402 4.0402 0.0000 + 3 C 6.0876 6.0000 -0.0876 4.0078 4.0078 0.0000 + 4 C 6.0012 6.0000 -0.0012 4.0329 4.0329 0.0000 + 5 C 6.0456 6.0000 -0.0456 3.9400 3.9400 0.0000 + 6 C 5.9777 6.0000 0.0223 3.8579 3.8579 0.0000 + 7 C 6.0221 6.0000 -0.0221 4.0390 4.0390 0.0000 + 8 C 6.0481 6.0000 -0.0481 3.9403 3.9403 0.0000 + 9 C 6.0203 6.0000 -0.0203 3.9466 3.9466 0.0000 + 10 H 0.9965 1.0000 0.0035 0.9809 0.9809 0.0000 + 11 H 0.9774 1.0000 0.0226 0.9769 0.9769 0.0000 + 12 H 0.9716 1.0000 0.0284 0.9796 0.9796 -0.0000 + 13 H 0.9854 1.0000 0.0146 0.9840 0.9840 0.0000 + 14 H 0.9825 1.0000 0.0175 0.9813 0.9813 0.0000 + 15 H 0.9976 1.0000 0.0024 0.9911 0.9911 0.0000 + 16 H 0.9984 1.0000 0.0016 0.9871 0.9871 0.0000 + 17 H 0.9774 1.0000 0.0226 0.9846 0.9846 0.0000 + 18 H 0.9715 1.0000 0.0285 0.9742 0.9742 0.0000 + 19 H 0.9882 1.0000 0.0118 0.9940 0.9940 -0.0000 + 20 H 0.9943 1.0000 0.0057 0.9872 0.9872 0.0000 + 21 H 0.9772 1.0000 0.0228 0.9858 0.9858 0.0000 + 22 H 0.9699 1.0000 0.0301 0.9743 0.9743 0.0000 + 23 H 0.9997 1.0000 0.0003 0.9859 0.9859 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0369 B( 0-C , 9-C ) : 1.9090 B( 0-C , 10-H ) : 0.9523 +B( 1-C , 2-C ) : 1.0986 B( 1-C , 11-H ) : 0.9173 B( 1-C , 12-H ) : 0.9062 +B( 2-C , 3-C ) : 1.0350 B( 2-C , 13-H ) : 0.9243 B( 2-C , 14-H ) : 0.9287 +B( 3-C , 4-C ) : 1.0275 B( 3-C , 6-C ) : 0.9816 B( 3-C , 15-H ) : 0.9117 +B( 4-C , 5-C ) : 2.0055 B( 4-C , 16-H ) : 0.9437 B( 5-C , 17-H ) : 0.9450 +B( 5-C , 18-H ) : 0.9387 B( 6-C , 7-C ) : 1.0176 B( 6-C , 9-C ) : 0.9738 +B( 6-C , 19-H ) : 0.8814 B( 7-C , 8-C ) : 1.9972 B( 7-C , 20-H ) : 0.9500 +B( 8-C , 21-H ) : 0.9443 B( 8-C , 22-H ) : 0.9403 B( 9-C , 23-H ) : 0.9580 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.203 sec +Sum of individual times .... 1.100 sec ( 91.5%) + +SCF preparation .... 0.425 sec ( 35.4%) +Fock matrix formation .... 0.582 sec ( 48.4%) + Startup .... 0.001 sec ( 0.3% of F) + Split-RI-J .... 0.230 sec ( 39.6% of F) + XC integration .... 0.409 sec ( 70.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.138 sec ( 33.9% of XC) + Density eval. .... 0.082 sec ( 20.1% of XC) + XC-Functional eval. .... 0.022 sec ( 5.4% of XC) + XC-Potential eval. .... 0.087 sec ( 21.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.006 sec ( 0.5%) +Total Energy calculation .... 0.004 sec ( 0.3%) +Population analysis .... 0.032 sec ( 2.7%) +Orbital Transformation .... 0.007 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.008 sec ( 0.7%) +SOSCF solution .... 0.036 sec ( 3.0%) +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.024774685 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641066456016 +------------------------- -------------------- + + *** 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 ... 0.138085 0.042849 -0.020160 + +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 : -388.6162917713047591 Eh +Basis : AO + X Y Z +Electronic contribution: 1.693439475 0.767224913 -0.231400436 +Nuclear contribution : -1.796023637 -0.557315384 0.262216715 + ----------------------------------------- +Total Dipole Moment : -0.102584163 0.209909529 0.030816279 + ----------------------------------------- +Magnitude (a.u.) : 0.235658999 +Magnitude (Debye) : 0.598997573 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.055175 0.039383 0.024755 +Rotational constants in MHz : 1654.102557 1180.685309 742.137510 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.208936 0.108799 -0.006602 +x,y,z [Debye]: 0.531074 0.276545 -0.016780 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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 ... 81.637 sec (= 1.361 min) +Startup calculation ... 16.643 sec (= 0.277 min) 20.4 % +SCF iterations ... 41.889 sec (= 0.698 min) 51.3 % +Property calculations ... 0.682 sec (= 0.011 min) 0.8 % +SCF Gradient evaluation ... 22.340 sec (= 0.372 min) 27.4 % +Geometry relaxation ... 0.082 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 283 msec diff --git a/Butadien/p_{0,9}/orca_sscc.out b/Butadien/p_{0,9}/orca_sscc.out new file mode 100644 index 0000000..26bff44 --- /dev/null +++ b/Butadien/p_{0,9}/orca_sscc.out @@ -0,0 +1,5435 @@ + + ***************** + * 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 13:13:54 2026 + * Host name: algochem-pc1 + * Process ID: 46397 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} + *********************************** + + + +*************************************** +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 1.008899 2.317019 0.276471 + C -0.458438 2.472724 0.569666 + C -1.287219 1.341641 -0.047623 + C -0.645991 -0.038067 0.204481 + C -1.524459 -1.153102 -0.291150 + C -2.044113 -2.136115 0.462372 + C 0.767816 -0.099828 -0.447212 + C 1.546060 -1.293097 0.051459 + C 1.980921 -2.312520 -0.707077 + C 1.547898 1.177944 -0.201526 + H 1.662337 3.188766 0.452751 + H -0.814006 3.458624 0.198132 + H -0.615407 2.509428 1.673583 + H -1.372023 1.499332 -1.145969 + H -2.321439 1.349652 0.353295 + H -0.510965 -0.156645 1.304158 + H -1.746854 -1.132217 -1.375660 + H -1.840838 -2.196309 1.544920 + H -2.686260 -2.918961 0.029489 + H 0.636570 -0.221780 -1.549593 + H 1.762435 -1.292496 1.136387 + H 1.781185 -2.345723 -1.791481 + H 2.546313 -3.153376 -0.275977 + H 2.627576 1.135106 -0.423898 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.906543 4.378531 0.522454 + 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 + 2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994 + 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 + 4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194 + 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756 + 6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108 + 7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243 + 8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182 + 9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829 + 10 H 1.0000 0 1.008 3.141362 6.025894 0.855575 + 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415 + 12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614 + 13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568 + 14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631 + 15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501 + 16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621 + 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 + 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726 + 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 + 20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460 + 21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408 + 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 + 23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504421891166 0.00000000 0.00000000 + C 2 1 0 1.532081071083 111.88128827 0.00000000 + C 3 2 1 1.542181552238 111.69706523 45.52547929 + C 4 3 2 1.503548857341 111.50931869 174.75300092 + C 5 4 3 1.343186599981 125.72221282 240.53618221 + C 4 3 2 1.558001418683 110.14500215 298.81296564 + C 7 4 3 1.509379805131 111.16346588 166.50604644 + C 8 7 4 1.343020552913 125.48106848 117.49698740 + C 1 2 3 1.347773315374 123.13752086 346.08550448 + H 1 2 3 1.103629779524 117.68461338 165.24890964 + H 2 1 3 1.111964444477 109.78738264 237.18967342 + H 2 1 3 1.115625023682 109.48018105 122.58467691 + H 3 2 1 1.112844151538 109.52814479 285.10699927 + H 3 2 1 1.109238670100 110.69596195 167.92293197 + H 4 3 2 1.114263104966 107.87400509 55.71859230 + H 5 4 3 1.107274879761 115.22818588 60.31671147 + H 6 5 4 1.103111152860 121.27734461 359.34715361 + H 6 5 4 1.101175881054 121.69262970 179.64270840 + H 7 4 3 1.116844515580 108.09301186 284.23781335 + H 8 7 4 1.106294385329 115.11369894 297.20012019 + H 9 8 7 1.103145024066 121.29358626 359.57626497 + H 9 8 7 1.101160359076 121.65174283 179.92074651 + H 10 1 2 1.103172236920 119.71656340 178.25584795 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842945364179 0.00000000 0.00000000 + C 2 1 0 2.895213639312 111.88128827 0.00000000 + C 3 2 1 2.914300782516 111.69706523 45.52547929 + C 4 3 2 2.841295569344 111.50931869 174.75300092 + C 5 4 3 2.538254820717 125.72221282 240.53618221 + C 4 3 2 2.944195997572 110.14500215 298.81296564 + C 7 4 3 2.852314463769 111.16346588 166.50604644 + C 8 7 4 2.537941037233 125.48106848 117.49698740 + C 1 2 3 2.546922456664 123.13752086 346.08550448 + H 1 2 3 2.085558036541 117.68461338 165.24890964 + H 2 1 3 2.101308270719 109.78738264 237.18967342 + H 2 1 3 2.108225762909 109.48018105 122.58467691 + H 3 2 1 2.102970676143 109.52814479 285.10699927 + H 3 2 1 2.096157303644 110.69596195 167.92293197 + H 4 3 2 2.105652109519 107.87400509 55.71859230 + H 5 4 3 2.092446277719 115.22818588 60.31671147 + H 6 5 4 2.084577974180 121.27734461 359.34715361 + H 6 5 4 2.080920840471 121.69262970 179.64270840 + H 7 4 3 2.110530268618 108.09301186 284.23781335 + H 8 7 4 2.090593411766 115.11369894 297.20012019 + H 9 8 7 2.084641981482 121.29358626 359.57626497 + H 9 8 7 2.080891508184 121.65174283 179.92074651 + H 10 1 2 2.084693406325 119.71656340 178.25584795 + +--------------------- +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 ... 71152 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 104420 + la=0 lb=0: 10706 shell pairs + la=1 lb=0: 17113 shell pairs + la=1 lb=1: 6980 shell pairs + la=2 lb=0: 10393 shell pairs + la=2 lb=1: 8433 shell pairs + la=2 lb=2: 2565 shell pairs + la=3 lb=0: 4888 shell pairs + la=3 lb=1: 3950 shell pairs + la=3 lb=2: 2361 shell pairs + la=3 lb=3: 587 shell pairs + la=4 lb=0: 1224 shell pairs + la=4 lb=1: 999 shell pairs + la=4 lb=2: 616 shell pairs + la=4 lb=3: 291 shell pairs + la=4 lb=4: 46 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 93.20 + MB left = 4002.80 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692549810879 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.640e-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 ... 0.106 sec +Total time needed ... 0.265 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 ... 109504 +Total number of batches ... 1724 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4563 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 7.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 196.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 506.6925498109 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 ( 0.3 sec) + promolecular density results + # of electrons = 73.991270178 + EX = -55.174914155 + EC = -2.410542712 + EX+EC = -57.585456866 +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 ( 1.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.9 sec +Maximum memory used throughout the entire GUESS-calculation: 165.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.8057321419997265 0.00e+00 6.93e-04 2.83e-02 1.48e-01 0.700 5.9 + 2 -388.9317000262845454 -1.26e-01 5.25e-04 1.72e-02 7.17e-02 0.700 6.2 + ***Turning on AO-DIIS*** + 3 -388.9771063869750947 -4.54e-02 2.28e-04 4.99e-03 2.32e-02 0.700 5.6 + 4 -389.0032342864203088 -2.61e-02 4.33e-04 1.17e-02 9.79e-03 0.000 5.6 + 5 -389.0619894496344955 -5.88e-02 1.04e-04 2.77e-03 6.60e-03 0.000 5.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0626272956810112 -6.38e-04 3.77e-05 9.63e-04 1.49e-03 6.4 + *** Restarting incremental Fock matrix formation *** + 7 -389.0626768906028587 -4.96e-05 4.93e-05 1.59e-03 2.19e-04 6.0 + 8 -389.0626749223068259 1.97e-06 1.75e-05 4.87e-04 6.52e-04 4.8 + 9 -389.0626812820408418 -6.36e-06 1.93e-05 5.63e-04 2.93e-04 4.7 + 10 -389.0626809922186453 2.90e-07 4.47e-06 1.73e-04 1.21e-04 4.7 + 11 -389.0626835682763272 -2.58e-06 5.39e-06 1.55e-04 7.16e-05 4.4 + 12 -389.0626835428926711 2.54e-08 1.62e-06 7.48e-05 1.24e-04 4.3 + 13 -389.0626832974928107 2.45e-07 3.17e-06 6.58e-05 2.34e-05 4.2 + 14 -389.0626833189109561 -2.14e-08 1.47e-06 3.71e-05 1.16e-05 4.4 + 15 -389.0626833991461240 -8.02e-08 1.60e-06 5.24e-05 1.10e-05 4.3 + 16 -389.0626832144634477 1.85e-07 9.01e-07 3.88e-05 2.25e-05 4.6 + 17 -389.0626831996771102 1.48e-08 1.89e-06 7.57e-05 1.23e-06 4.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.06268348351620 Eh -10586.93385 eV + +Components: +Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV +Electronic Energy : -895.75523329439568 Eh -24374.73909 eV +One Electron Energy: -1528.27810348778871 Eh -41586.56142 eV +Two Electron Energy: 632.52287019339303 Eh 17211.82233 eV + +Virial components: +Potential Energy : -775.86917616304640 Eh -21112.47362 eV +Kinetic Energy : 386.80649267953027 Eh 10525.53977 eV +Virial Ratio : 2.00583286694170 + +DFT components: +N(Alpha) : 37.000068505841 electrons +N(Beta) : 37.000068505841 electrons +N(Total) : 74.000137011681 electrons +E(X) : -56.437436829794 Eh +E(C) : -2.406312074533 Eh +E(XC) : -58.843748904327 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4786e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5737e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8872e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4922e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2323e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.2914e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902803 -269.4690 + 1 2.0000 -9.900086 -269.3950 + 2 2.0000 -9.892844 -269.1980 + 3 2.0000 -9.891218 -269.1537 + 4 2.0000 -9.890527 -269.1349 + 5 2.0000 -9.889630 -269.1105 + 6 2.0000 -9.888015 -269.0666 + 7 2.0000 -9.886382 -269.0221 + 8 2.0000 -9.880282 -268.8561 + 9 2.0000 -9.880170 -268.8531 + 10 2.0000 -0.774424 -21.0731 + 11 2.0000 -0.712085 -19.3768 + 12 2.0000 -0.706351 -19.2208 + 13 2.0000 -0.659333 -17.9414 + 14 2.0000 -0.645473 -17.5642 + 15 2.0000 -0.567134 -15.4325 + 16 2.0000 -0.549753 -14.9595 + 17 2.0000 -0.502221 -13.6661 + 18 2.0000 -0.497055 -13.5256 + 19 2.0000 -0.466022 -12.6811 + 20 2.0000 -0.441905 -12.0249 + 21 2.0000 -0.406507 -11.0616 + 22 2.0000 -0.400436 -10.8964 + 23 2.0000 -0.393309 -10.7025 + 24 2.0000 -0.382402 -10.4057 + 25 2.0000 -0.371384 -10.1059 + 26 2.0000 -0.362296 -9.8586 + 27 2.0000 -0.342456 -9.3187 + 28 2.0000 -0.329040 -8.9536 + 29 2.0000 -0.313933 -8.5426 + 30 2.0000 -0.313477 -8.5301 + 31 2.0000 -0.291514 -7.9325 + 32 2.0000 -0.284924 -7.7532 + 33 2.0000 -0.276372 -7.5205 + 34 2.0000 -0.232739 -6.3332 + 35 2.0000 -0.228605 -6.2207 + 36 2.0000 -0.216340 -5.8869 + 37 0.0000 -0.041380 -1.1260 + 38 0.0000 -0.031491 -0.8569 + 39 0.0000 -0.016524 -0.4496 + 40 0.0000 -0.008130 -0.2212 + 41 0.0000 -0.006859 -0.1866 + 42 0.0000 0.004635 0.1261 + 43 0.0000 0.009141 0.2487 + 44 0.0000 0.023450 0.6381 + 45 0.0000 0.027602 0.7511 + 46 0.0000 0.030793 0.8379 + 47 0.0000 0.035477 0.9654 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.095249 + 1 C : -0.203874 + 2 C : -0.237535 + 3 C : 0.010733 + 4 C : -0.108751 + 5 C : -0.219368 + 6 C : 0.048785 + 7 C : -0.095837 + 8 C : -0.229023 + 9 C : -0.171369 + 10 H : 0.090575 + 11 H : 0.086236 + 12 H : 0.111938 + 13 H : 0.119711 + 14 H : 0.116550 + 15 H : 0.075998 + 16 H : 0.074986 + 17 H : 0.083532 + 18 H : 0.097103 + 19 H : 0.069737 + 20 H : 0.092755 + 21 H : 0.085498 + 22 H : 0.096844 + 23 H : 0.100027 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.158181 s : 3.158181 + pz : 0.952792 p : 2.828260 + px : 0.897839 + py : 0.977628 + dz2 : 0.011882 d : 0.100488 + dxz : 0.017315 + dyz : 0.011258 + dx2y2 : 0.022948 + dxy : 0.037084 + f0 : 0.000715 f : 0.007843 + f+1 : 0.000935 + f-1 : 0.001137 + f+2 : 0.001061 + f-2 : 0.000595 + f+3 : 0.001191 + f-3 : 0.002208 + g0 : 0.000032 g : 0.000478 + g+1 : 0.000021 + g-1 : 0.000016 + g+2 : 0.000038 + g-2 : 0.000048 + g+3 : 0.000077 + g-3 : 0.000029 + g+4 : 0.000116 + g-4 : 0.000102 + + 1 C s : 3.261731 s : 3.261731 + pz : 0.975231 p : 2.820240 + px : 0.895068 + py : 0.949941 + dz2 : 0.033308 d : 0.114609 + dxz : 0.017988 + dyz : 0.009700 + dx2y2 : 0.029103 + dxy : 0.024510 + f0 : 0.001006 f : 0.006844 + f+1 : 0.000881 + f-1 : 0.000609 + f+2 : 0.000932 + f-2 : 0.000754 + f+3 : 0.001015 + f-3 : 0.001647 + g0 : 0.000091 g : 0.000451 + g+1 : 0.000055 + g-1 : 0.000052 + g+2 : 0.000022 + g-2 : 0.000018 + g+3 : 0.000049 + g-3 : 0.000023 + g+4 : 0.000064 + g-4 : 0.000078 + + 2 C s : 3.257681 s : 3.257681 + pz : 1.028156 p : 2.855925 + px : 0.965147 + py : 0.862622 + dz2 : 0.033158 d : 0.116279 + dxz : 0.011406 + dyz : 0.018598 + dx2y2 : 0.035132 + dxy : 0.017985 + f0 : 0.001114 f : 0.007207 + f+1 : 0.000442 + f-1 : 0.001028 + f+2 : 0.000947 + f-2 : 0.000877 + f+3 : 0.001186 + f-3 : 0.001613 + g0 : 0.000088 g : 0.000442 + g+1 : 0.000054 + g-1 : 0.000051 + g+2 : 0.000013 + g-2 : 0.000028 + g+3 : 0.000054 + g-3 : 0.000015 + g+4 : 0.000076 + g-4 : 0.000062 + + 3 C s : 3.128616 s : 3.128616 + pz : 1.005276 p : 2.684088 + px : 0.864220 + py : 0.814592 + dz2 : 0.041748 d : 0.166751 + dxz : 0.022703 + dyz : 0.020162 + dx2y2 : 0.040602 + dxy : 0.041536 + f0 : 0.001161 f : 0.009349 + f+1 : 0.001312 + f-1 : 0.000840 + f+2 : 0.000942 + f-2 : 0.001308 + f+3 : 0.001313 + f-3 : 0.002473 + g0 : 0.000089 g : 0.000463 + g+1 : 0.000054 + g-1 : 0.000044 + g+2 : 0.000024 + g-2 : 0.000030 + g+3 : 0.000050 + g-3 : 0.000023 + g+4 : 0.000075 + g-4 : 0.000075 + + 4 C s : 3.189195 s : 3.189195 + pz : 0.968528 p : 2.803382 + px : 0.918189 + py : 0.916666 + dz2 : 0.033378 d : 0.107691 + dxz : 0.012267 + dyz : 0.016195 + dx2y2 : 0.025075 + dxy : 0.020777 + f0 : 0.000982 f : 0.008010 + f+1 : 0.000898 + f-1 : 0.001614 + f+2 : 0.000772 + f-2 : 0.001163 + f+3 : 0.001043 + f-3 : 0.001538 + g0 : 0.000090 g : 0.000474 + g+1 : 0.000051 + g-1 : 0.000059 + g+2 : 0.000023 + g-2 : 0.000052 + g+3 : 0.000063 + g-3 : 0.000073 + g+4 : 0.000035 + g-4 : 0.000029 + + 5 C s : 3.245349 s : 3.245349 + pz : 0.977058 p : 2.909010 + px : 0.968405 + py : 0.963546 + dz2 : 0.021282 d : 0.059137 + dxz : 0.006566 + dyz : 0.010067 + dx2y2 : 0.007991 + dxy : 0.013230 + f0 : 0.000912 f : 0.005433 + f+1 : 0.000534 + f-1 : 0.000971 + f+2 : 0.000549 + f-2 : 0.000894 + f+3 : 0.000723 + f-3 : 0.000851 + g0 : 0.000091 g : 0.000440 + g+1 : 0.000050 + g-1 : 0.000064 + g+2 : 0.000020 + g-2 : 0.000039 + g+3 : 0.000067 + g-3 : 0.000071 + g+4 : 0.000028 + g-4 : 0.000010 + + 6 C s : 3.102322 s : 3.102322 + pz : 0.961285 p : 2.678885 + px : 0.860889 + py : 0.856711 + dz2 : 0.041399 d : 0.160564 + dxz : 0.017949 + dyz : 0.021951 + dx2y2 : 0.037828 + dxy : 0.041437 + f0 : 0.001092 f : 0.008981 + f+1 : 0.001291 + f-1 : 0.000844 + f+2 : 0.000906 + f-2 : 0.001205 + f+3 : 0.001151 + f-3 : 0.002493 + g0 : 0.000089 g : 0.000463 + g+1 : 0.000054 + g-1 : 0.000046 + g+2 : 0.000023 + g-2 : 0.000030 + g+3 : 0.000052 + g-3 : 0.000022 + g+4 : 0.000074 + g-4 : 0.000074 + + 7 C s : 3.186427 s : 3.186427 + pz : 0.967611 p : 2.792323 + px : 0.932510 + py : 0.892202 + dz2 : 0.033929 d : 0.108619 + dxz : 0.010855 + dyz : 0.017745 + dx2y2 : 0.024095 + dxy : 0.021996 + f0 : 0.000992 f : 0.007995 + f+1 : 0.000757 + f-1 : 0.001774 + f+2 : 0.000733 + f-2 : 0.001139 + f+3 : 0.001029 + f-3 : 0.001571 + g0 : 0.000091 g : 0.000472 + g+1 : 0.000044 + g-1 : 0.000064 + g+2 : 0.000029 + g-2 : 0.000045 + g+3 : 0.000066 + g-3 : 0.000070 + g+4 : 0.000040 + g-4 : 0.000023 + + 8 C s : 3.254223 s : 3.254223 + pz : 0.978369 p : 2.909221 + px : 0.969628 + py : 0.961224 + dz2 : 0.021707 d : 0.059674 + dxz : 0.006149 + dyz : 0.010391 + dx2y2 : 0.008420 + dxy : 0.013007 + f0 : 0.000930 f : 0.005465 + f+1 : 0.000452 + f-1 : 0.001053 + f+2 : 0.000538 + f-2 : 0.000912 + f+3 : 0.000809 + f-3 : 0.000771 + g0 : 0.000093 g : 0.000441 + g+1 : 0.000043 + g-1 : 0.000070 + g+2 : 0.000026 + g-2 : 0.000034 + g+3 : 0.000073 + g-3 : 0.000065 + g+4 : 0.000025 + g-4 : 0.000012 + + 9 C s : 3.224503 s : 3.224503 + pz : 0.964376 p : 2.844661 + px : 0.996732 + py : 0.883553 + dz2 : 0.011435 d : 0.093701 + dxz : 0.009128 + dyz : 0.019859 + dx2y2 : 0.031764 + dxy : 0.021514 + f0 : 0.000755 f : 0.008029 + f+1 : 0.000734 + f-1 : 0.001284 + f+2 : 0.000755 + f-2 : 0.001001 + f+3 : 0.001171 + f-3 : 0.002331 + g0 : 0.000030 g : 0.000474 + g+1 : 0.000017 + g-1 : 0.000023 + g+2 : 0.000040 + g-2 : 0.000043 + g+3 : 0.000083 + g-3 : 0.000024 + g+4 : 0.000118 + g-4 : 0.000096 + + 10 H s : 0.862604 s : 0.862604 + pz : 0.016726 p : 0.043078 + px : 0.012377 + py : 0.013975 + dz2 : 0.000354 d : 0.003714 + dxz : 0.000405 + dyz : 0.000958 + dx2y2 : 0.001416 + dxy : 0.000581 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000009 + + 11 H s : 0.868128 s : 0.868128 + pz : 0.014173 p : 0.041407 + px : 0.013441 + py : 0.013793 + dz2 : 0.000750 d : 0.004192 + dxz : 0.000257 + dyz : 0.001064 + dx2y2 : 0.001001 + dxy : 0.001120 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000011 + + 12 H s : 0.842705 s : 0.842705 + pz : 0.012235 p : 0.041148 + px : 0.013985 + py : 0.014928 + dz2 : 0.000584 d : 0.004172 + dxz : 0.001591 + dyz : 0.001751 + dx2y2 : 0.000170 + dxy : 0.000076 + f0 : 0.000006 f : 0.000037 + f+1 : 0.000012 + f-1 : 0.000017 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.835180 s : 0.835180 + pz : 0.011880 p : 0.041040 + px : 0.015425 + py : 0.013735 + dz2 : 0.000496 d : 0.004034 + dxz : 0.001687 + dyz : 0.001544 + dx2y2 : 0.000139 + dxy : 0.000169 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000015 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.840595 s : 0.840595 + pz : 0.013824 p : 0.038754 + px : 0.011229 + py : 0.013701 + dz2 : 0.000777 d : 0.004066 + dxz : 0.001117 + dyz : 0.000188 + dx2y2 : 0.000405 + dxy : 0.001578 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000012 + f-1 : 0.000000 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000012 + + 15 H s : 0.870396 s : 0.870396 + pz : 0.016550 p : 0.049098 + px : 0.015338 + py : 0.017210 + dz2 : 0.000607 d : 0.004472 + dxz : 0.001753 + dyz : 0.001623 + dx2y2 : 0.000193 + dxy : 0.000295 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000015 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 16 H s : 0.876264 s : 0.876264 + pz : 0.016044 p : 0.044963 + px : 0.015557 + py : 0.013362 + dz2 : 0.000756 d : 0.003759 + dxz : 0.001326 + dyz : 0.001431 + dx2y2 : 0.000114 + dxy : 0.000132 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000010 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.867380 s : 0.867380 + pz : 0.015869 p : 0.045308 + px : 0.016697 + py : 0.012742 + dz2 : 0.000821 d : 0.003752 + dxz : 0.001377 + dyz : 0.001382 + dx2y2 : 0.000046 + dxy : 0.000125 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000011 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 18 H s : 0.854642 s : 0.854642 + pz : 0.011622 p : 0.044464 + px : 0.017611 + py : 0.015231 + dz2 : 0.000636 d : 0.003762 + dxz : 0.000518 + dyz : 0.000659 + dx2y2 : 0.001300 + dxy : 0.000650 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000010 + + 19 H s : 0.872993 s : 0.872993 + pz : 0.019099 p : 0.052599 + px : 0.015006 + py : 0.018495 + dz2 : 0.000715 d : 0.004632 + dxz : 0.001760 + dyz : 0.001688 + dx2y2 : 0.000171 + dxy : 0.000297 + f0 : 0.000006 f : 0.000038 + f+1 : 0.000015 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 20 H s : 0.860231 s : 0.860231 + pz : 0.014949 p : 0.043294 + px : 0.016274 + py : 0.012071 + dz2 : 0.000706 d : 0.003692 + dxz : 0.001326 + dyz : 0.001419 + dx2y2 : 0.000106 + dxy : 0.000135 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000011 + f-1 : 0.000010 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 21 H s : 0.865165 s : 0.865165 + pz : 0.015911 p : 0.045534 + px : 0.017507 + py : 0.012116 + dz2 : 0.000827 d : 0.003774 + dxz : 0.001379 + dyz : 0.001404 + dx2y2 : 0.000045 + dxy : 0.000119 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000012 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.855163 s : 0.855163 + pz : 0.011653 p : 0.044201 + px : 0.017646 + py : 0.014902 + dz2 : 0.000636 d : 0.003764 + dxz : 0.000435 + dyz : 0.000744 + dx2y2 : 0.001228 + dxy : 0.000720 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000005 + f+2 : 0.000003 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000012 + + 23 H s : 0.853306 s : 0.853306 + pz : 0.016504 p : 0.042916 + px : 0.014029 + py : 0.012384 + dz2 : 0.000413 d : 0.003722 + dxz : 0.001207 + dyz : 0.000101 + dx2y2 : 0.000550 + dxy : 0.001452 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000005 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.102801 + 1 C : 0.127741 + 2 C : 0.157386 + 3 C : -0.030528 + 4 C : 0.083039 + 5 C : 0.257999 + 6 C : -0.045879 + 7 C : 0.082853 + 8 C : 0.257666 + 9 C : 0.110452 + 10 H : -0.088134 + 11 H : -0.063849 + 12 H : -0.061911 + 13 H : -0.055762 + 14 H : -0.060890 + 15 H : -0.046843 + 16 H : -0.079554 + 17 H : -0.106918 + 18 H : -0.110721 + 19 H : -0.049664 + 20 H : -0.079319 + 21 H : -0.107312 + 22 H : -0.110367 + 23 H : -0.082286 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.604608 s : 2.604608 + pz : 0.806303 p : 2.720294 + px : 0.933142 + py : 0.980849 + dz2 : 0.059235 d : 0.521817 + dxz : 0.090384 + dyz : 0.051766 + dx2y2 : 0.137148 + dxy : 0.183285 + f0 : 0.002963 f : 0.048003 + f+1 : 0.004185 + f-1 : 0.003817 + f+2 : 0.008340 + f-2 : 0.004850 + f+3 : 0.008231 + f-3 : 0.015617 + g0 : 0.000388 g : 0.002477 + g+1 : 0.000200 + g-1 : 0.000147 + g+2 : 0.000241 + g-2 : 0.000231 + g+3 : 0.000266 + g-3 : 0.000293 + g+4 : 0.000429 + g-4 : 0.000283 + + 1 C s : 2.540696 s : 2.540696 + pz : 0.919898 p : 2.728210 + px : 0.901993 + py : 0.906319 + dz2 : 0.135080 d : 0.548759 + dxz : 0.092773 + dyz : 0.056421 + dx2y2 : 0.140699 + dxy : 0.123786 + f0 : 0.007015 f : 0.053128 + f+1 : 0.006946 + f-1 : 0.004377 + f+2 : 0.008044 + f-2 : 0.007002 + f+3 : 0.008099 + f-3 : 0.011647 + g0 : 0.000150 g : 0.001465 + g+1 : 0.000120 + g-1 : 0.000051 + g+2 : 0.000119 + g-2 : 0.000193 + g+3 : 0.000171 + g-3 : 0.000180 + g+4 : 0.000165 + g-4 : 0.000318 + + 2 C s : 2.535917 s : 2.535917 + pz : 0.920588 p : 2.706293 + px : 0.911628 + py : 0.874077 + dz2 : 0.135954 d : 0.546824 + dxz : 0.058713 + dyz : 0.092702 + dx2y2 : 0.152260 + dxy : 0.107194 + f0 : 0.007027 f : 0.052185 + f+1 : 0.003325 + f-1 : 0.007914 + f+2 : 0.007112 + f-2 : 0.007478 + f+3 : 0.008499 + f-3 : 0.010830 + g0 : 0.000144 g : 0.001396 + g+1 : 0.000060 + g-1 : 0.000104 + g+2 : 0.000082 + g-2 : 0.000216 + g+3 : 0.000179 + g-3 : 0.000134 + g+4 : 0.000309 + g-4 : 0.000167 + + 3 C s : 2.538143 s : 2.538143 + pz : 0.919165 p : 2.726305 + px : 0.895507 + py : 0.911633 + dz2 : 0.162456 d : 0.695631 + dxz : 0.102862 + dyz : 0.098501 + dx2y2 : 0.159594 + dxy : 0.172219 + f0 : 0.007804 f : 0.068439 + f+1 : 0.008833 + f-1 : 0.007305 + f+2 : 0.008485 + f-2 : 0.009888 + f+3 : 0.009779 + f-3 : 0.016345 + g0 : 0.000228 g : 0.002009 + g+1 : 0.000090 + g-1 : 0.000117 + g+2 : 0.000226 + g-2 : 0.000231 + g+3 : 0.000214 + g-3 : 0.000216 + g+4 : 0.000345 + g-4 : 0.000344 + + 4 C s : 2.605993 s : 2.605993 + pz : 0.961172 p : 2.721838 + px : 0.835259 + py : 0.925408 + dz2 : 0.158621 d : 0.538222 + dxz : 0.065184 + dyz : 0.102528 + dx2y2 : 0.110585 + dxy : 0.101304 + f0 : 0.005224 f : 0.048422 + f+1 : 0.005369 + f-1 : 0.012050 + f+2 : 0.006743 + f-2 : 0.006643 + f+3 : 0.006352 + f-3 : 0.006040 + g0 : 0.000240 g : 0.002486 + g+1 : 0.000135 + g-1 : 0.000220 + g+2 : 0.000148 + g-2 : 0.000377 + g+3 : 0.000372 + g-3 : 0.000260 + g+4 : 0.000367 + g-4 : 0.000368 + + 5 C s : 2.622233 s : 2.622233 + pz : 0.963523 p : 2.751795 + px : 0.856671 + py : 0.931601 + dz2 : 0.121812 d : 0.335044 + dxz : 0.036512 + dyz : 0.076128 + dx2y2 : 0.033298 + dxy : 0.067294 + f0 : 0.004466 f : 0.031160 + f+1 : 0.002696 + f-1 : 0.008133 + f+2 : 0.005145 + f-2 : 0.004611 + f+3 : 0.003933 + f-3 : 0.002176 + g0 : 0.000158 g : 0.001769 + g+1 : 0.000125 + g-1 : 0.000231 + g+2 : 0.000141 + g-2 : 0.000198 + g+3 : 0.000305 + g-3 : 0.000164 + g+4 : 0.000247 + g-4 : 0.000199 + + 6 C s : 2.540153 s : 2.540153 + pz : 0.918171 p : 2.739660 + px : 0.902618 + py : 0.918872 + dz2 : 0.159984 d : 0.695369 + dxz : 0.098906 + dyz : 0.100448 + dx2y2 : 0.157533 + dxy : 0.178499 + f0 : 0.007879 f : 0.068647 + f+1 : 0.008757 + f-1 : 0.007271 + f+2 : 0.008326 + f-2 : 0.009910 + f+3 : 0.009730 + f-3 : 0.016773 + g0 : 0.000226 g : 0.002048 + g+1 : 0.000091 + g-1 : 0.000131 + g+2 : 0.000233 + g-2 : 0.000216 + g+3 : 0.000223 + g-3 : 0.000229 + g+4 : 0.000343 + g-4 : 0.000358 + + 7 C s : 2.607229 s : 2.607229 + pz : 0.963362 p : 2.718939 + px : 0.819125 + py : 0.936453 + dz2 : 0.159452 d : 0.540293 + dxz : 0.056137 + dyz : 0.111498 + dx2y2 : 0.110101 + dxy : 0.103104 + f0 : 0.005262 f : 0.048213 + f+1 : 0.004171 + f-1 : 0.013157 + f+2 : 0.006534 + f-2 : 0.006753 + f+3 : 0.006096 + f-3 : 0.006240 + g0 : 0.000241 g : 0.002474 + g+1 : 0.000118 + g-1 : 0.000240 + g+2 : 0.000205 + g-2 : 0.000316 + g+3 : 0.000394 + g-3 : 0.000237 + g+4 : 0.000429 + g-4 : 0.000294 + + 8 C s : 2.622510 s : 2.622510 + pz : 0.964450 p : 2.752101 + px : 0.840100 + py : 0.947551 + dz2 : 0.122499 d : 0.334792 + dxz : 0.031531 + dyz : 0.080956 + dx2y2 : 0.037407 + dxy : 0.062399 + f0 : 0.004551 f : 0.031162 + f+1 : 0.002028 + f-1 : 0.008713 + f+2 : 0.005092 + f-2 : 0.004745 + f+3 : 0.004233 + f-3 : 0.001800 + g0 : 0.000160 g : 0.001769 + g+1 : 0.000111 + g-1 : 0.000246 + g+2 : 0.000173 + g-2 : 0.000163 + g+3 : 0.000337 + g-3 : 0.000136 + g+4 : 0.000255 + g-4 : 0.000189 + + 9 C s : 2.600685 s : 2.600685 + pz : 0.813338 p : 2.720864 + px : 0.944531 + py : 0.962994 + dz2 : 0.057615 d : 0.517743 + dxz : 0.040795 + dyz : 0.100916 + dx2y2 : 0.187606 + dxy : 0.130812 + f0 : 0.003144 f : 0.047772 + f+1 : 0.002828 + f-1 : 0.004839 + f+2 : 0.004874 + f-2 : 0.008204 + f+3 : 0.008016 + f-3 : 0.015867 + g0 : 0.000372 g : 0.002484 + g+1 : 0.000162 + g-1 : 0.000197 + g+2 : 0.000195 + g-2 : 0.000255 + g+3 : 0.000299 + g-3 : 0.000273 + g+4 : 0.000524 + g-4 : 0.000207 + + 10 H s : 0.797754 s : 0.797754 + pz : 0.065037 p : 0.229843 + px : 0.074262 + py : 0.090544 + dz2 : 0.005431 d : 0.058913 + dxz : 0.006354 + dyz : 0.012683 + dx2y2 : 0.020642 + dxy : 0.013803 + f0 : 0.000167 f : 0.001625 + f+1 : 0.000101 + f-1 : 0.000158 + f+2 : 0.000074 + f-2 : 0.000292 + f+3 : 0.000297 + f-3 : 0.000536 + + 11 H s : 0.769660 s : 0.769660 + pz : 0.069367 p : 0.230633 + px : 0.063412 + py : 0.097853 + dz2 : 0.010582 d : 0.061906 + dxz : 0.003300 + dyz : 0.015706 + dx2y2 : 0.015544 + dxy : 0.016773 + f0 : 0.000096 f : 0.001650 + f+1 : 0.000060 + f-1 : 0.000409 + f+2 : 0.000208 + f-2 : 0.000162 + f+3 : 0.000284 + f-3 : 0.000431 + + 12 H s : 0.765562 s : 0.765562 + pz : 0.111876 p : 0.233119 + px : 0.061385 + py : 0.059858 + dz2 : 0.016757 d : 0.061602 + dxz : 0.020861 + dyz : 0.022421 + dx2y2 : 0.001211 + dxy : 0.000352 + f0 : 0.000431 f : 0.001627 + f+1 : 0.000517 + f-1 : 0.000597 + f+2 : 0.000062 + f-2 : 0.000019 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.763799 s : 0.763799 + pz : 0.112990 p : 0.228367 + px : 0.059517 + py : 0.055861 + dz2 : 0.017069 d : 0.061945 + dxz : 0.022308 + dyz : 0.020872 + dx2y2 : 0.000706 + dxy : 0.000989 + f0 : 0.000439 f : 0.001652 + f+1 : 0.000592 + f-1 : 0.000523 + f+2 : 0.000039 + f-2 : 0.000056 + f+3 : 0.000002 + f-3 : 0.000000 + + 14 H s : 0.770185 s : 0.770185 + pz : 0.068484 p : 0.227235 + px : 0.102755 + py : 0.055997 + dz2 : 0.011075 d : 0.061809 + dxz : 0.016641 + dyz : 0.002143 + dx2y2 : 0.012070 + dxy : 0.019880 + f0 : 0.000092 f : 0.001661 + f+1 : 0.000474 + f-1 : 0.000012 + f+2 : 0.000258 + f-2 : 0.000128 + f+3 : 0.000229 + f-3 : 0.000467 + + 15 H s : 0.753580 s : 0.753580 + pz : 0.116784 p : 0.227157 + px : 0.055441 + py : 0.054932 + dz2 : 0.018559 d : 0.064402 + dxz : 0.022078 + dyz : 0.021596 + dx2y2 : 0.000692 + dxy : 0.001478 + f0 : 0.000474 f : 0.001704 + f+1 : 0.000583 + f-1 : 0.000546 + f+2 : 0.000033 + f-2 : 0.000064 + f+3 : 0.000003 + f-3 : 0.000001 + + 16 H s : 0.789425 s : 0.789425 + pz : 0.115710 p : 0.229171 + px : 0.059443 + py : 0.054017 + dz2 : 0.018018 d : 0.059347 + dxz : 0.019129 + dyz : 0.020328 + dx2y2 : 0.000689 + dxy : 0.001183 + f0 : 0.000451 f : 0.001611 + f+1 : 0.000504 + f-1 : 0.000538 + f+2 : 0.000046 + f-2 : 0.000069 + f+3 : 0.000001 + f-3 : 0.000002 + + 17 H s : 0.808750 s : 0.808750 + pz : 0.113701 p : 0.238305 + px : 0.065608 + py : 0.058996 + dz2 : 0.017375 d : 0.058277 + dxz : 0.018911 + dyz : 0.020336 + dx2y2 : 0.000651 + dxy : 0.001003 + f0 : 0.000446 f : 0.001586 + f+1 : 0.000502 + f-1 : 0.000534 + f+2 : 0.000042 + f-2 : 0.000061 + f+3 : 0.000001 + f-3 : 0.000001 + + 18 H s : 0.813816 s : 0.813816 + pz : 0.068101 p : 0.237511 + px : 0.083020 + py : 0.086389 + dz2 : 0.010073 d : 0.057803 + dxz : 0.008258 + dyz : 0.010748 + dx2y2 : 0.016502 + dxy : 0.012222 + f0 : 0.000099 f : 0.001591 + f+1 : 0.000189 + f-1 : 0.000271 + f+2 : 0.000157 + f-2 : 0.000257 + f+3 : 0.000251 + f-3 : 0.000367 + + 19 H s : 0.752750 s : 0.752750 + pz : 0.116221 p : 0.231094 + px : 0.055480 + py : 0.059393 + dz2 : 0.018500 d : 0.064138 + dxz : 0.021831 + dyz : 0.021564 + dx2y2 : 0.000654 + dxy : 0.001589 + f0 : 0.000470 f : 0.001682 + f+1 : 0.000573 + f-1 : 0.000539 + f+2 : 0.000027 + f-2 : 0.000070 + f+3 : 0.000003 + f-3 : 0.000001 + + 20 H s : 0.789550 s : 0.789550 + pz : 0.115770 p : 0.228780 + px : 0.060168 + py : 0.052842 + dz2 : 0.018117 d : 0.059375 + dxz : 0.018941 + dyz : 0.020511 + dx2y2 : 0.000671 + dxy : 0.001135 + f0 : 0.000452 f : 0.001614 + f+1 : 0.000503 + f-1 : 0.000547 + f+2 : 0.000041 + f-2 : 0.000067 + f+3 : 0.000001 + f-3 : 0.000002 + + 21 H s : 0.808853 s : 0.808853 + pz : 0.113856 p : 0.238589 + px : 0.066459 + py : 0.058275 + dz2 : 0.017367 d : 0.058283 + dxz : 0.018781 + dyz : 0.020614 + dx2y2 : 0.000566 + dxy : 0.000955 + f0 : 0.000444 f : 0.001586 + f+1 : 0.000502 + f-1 : 0.000545 + f+2 : 0.000035 + f-2 : 0.000059 + f+3 : 0.000001 + f-3 : 0.000001 + + 22 H s : 0.813530 s : 0.813530 + pz : 0.067999 p : 0.237449 + px : 0.079720 + py : 0.089730 + dz2 : 0.010047 d : 0.057798 + dxz : 0.006970 + dyz : 0.012042 + dx2y2 : 0.016040 + dxy : 0.012698 + f0 : 0.000099 f : 0.001591 + f+1 : 0.000148 + f-1 : 0.000312 + f+2 : 0.000167 + f-2 : 0.000246 + f+3 : 0.000222 + f-3 : 0.000398 + + 23 H s : 0.790256 s : 0.790256 + pz : 0.066270 p : 0.230808 + px : 0.112322 + py : 0.052216 + dz2 : 0.005985 d : 0.059585 + dxz : 0.018206 + dyz : 0.000963 + dx2y2 : 0.013551 + dxy : 0.020880 + f0 : 0.000152 f : 0.001637 + f+1 : 0.000266 + f-1 : 0.000026 + f+2 : 0.000315 + f-2 : 0.000065 + f+3 : 0.000275 + f-3 : 0.000539 + + + + ***************************** + * 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 6.0952 6.0000 -0.0952 3.9184 3.9184 -0.0000 + 1 C 6.2039 6.0000 -0.2039 3.9401 3.9401 -0.0000 + 2 C 6.2375 6.0000 -0.2375 3.8352 3.8352 -0.0000 + 3 C 5.9893 6.0000 0.0107 3.8228 3.8228 0.0000 + 4 C 6.1088 6.0000 -0.1088 3.9251 3.9251 0.0000 + 5 C 6.2194 6.0000 -0.2194 3.9113 3.9113 -0.0000 + 6 C 5.9512 6.0000 0.0488 3.8804 3.8804 -0.0000 + 7 C 6.0958 6.0000 -0.0958 3.9021 3.9021 -0.0000 + 8 C 6.2290 6.0000 -0.2290 3.9082 3.9082 -0.0000 + 9 C 6.1714 6.0000 -0.1714 3.9285 3.9285 -0.0000 + 10 H 0.9094 1.0000 0.0906 1.0269 1.0269 -0.0000 + 11 H 0.9138 1.0000 0.0862 1.0187 1.0187 -0.0000 + 12 H 0.8881 1.0000 0.1119 0.9982 0.9982 -0.0000 + 13 H 0.8803 1.0000 0.1197 1.0238 1.0238 0.0000 + 14 H 0.8835 1.0000 0.1165 1.0090 1.0090 -0.0000 + 15 H 0.9240 1.0000 0.0760 1.0726 1.0726 0.0000 + 16 H 0.9250 1.0000 0.0750 1.0415 1.0415 0.0000 + 17 H 0.9165 1.0000 0.0835 1.0486 1.0486 -0.0000 + 18 H 0.9029 1.0000 0.0971 1.0275 1.0275 -0.0000 + 19 H 0.9303 1.0000 0.0697 1.0502 1.0502 0.0000 + 20 H 0.9072 1.0000 0.0928 1.0279 1.0279 0.0000 + 21 H 0.9145 1.0000 0.0855 1.0471 1.0471 -0.0000 + 22 H 0.9032 1.0000 0.0968 1.0268 1.0268 -0.0000 + 23 H 0.9000 1.0000 0.1000 1.0338 1.0338 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9985 B( 0-C , 9-C ) : 1.8449 B( 0-C , 10-H ) : 0.9850 +B( 1-C , 2-C ) : 0.9556 B( 1-C , 11-H ) : 0.9740 B( 1-C , 12-H ) : 0.9654 +B( 2-C , 3-C ) : 0.8845 B( 2-C , 13-H ) : 0.9750 B( 2-C , 14-H ) : 0.9858 +B( 3-C , 4-C ) : 1.0283 B( 3-C , 6-C ) : 0.8755 B( 3-C , 15-H ) : 0.9595 +B( 4-C , 5-C ) : 1.8425 B( 4-C , 16-H ) : 0.9846 B( 5-C , 17-H ) : 0.9975 +B( 5-C , 18-H ) : 0.9908 B( 6-C , 7-C ) : 0.9797 B( 6-C , 9-C ) : 0.9865 +B( 6-C , 19-H ) : 0.9484 B( 7-C , 8-C ) : 1.8361 B( 7-C , 20-H ) : 0.9829 +B( 8-C , 21-H ) : 0.9965 B( 8-C , 22-H ) : 0.9915 B( 9-C , 23-H ) : 0.9911 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 31 sec + +Total time .... 91.732 sec +Sum of individual times .... 87.349 sec ( 95.2%) + +SCF preparation .... 0.660 sec ( 0.7%) +Fock matrix formation .... 77.651 sec ( 84.7%) + Startup .... 0.328 sec ( 0.4% of F) + Split-RI-J .... 64.032 sec ( 82.5% of F) + XC integration .... 16.306 sec ( 21.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.034 sec ( 12.5% of XC) + Density eval. .... 5.802 sec ( 35.6% of XC) + XC-Functional eval. .... 0.064 sec ( 0.4% of XC) + XC-Potential eval. .... 7.055 sec ( 43.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.015 sec ( 1.1%) +Total Energy calculation .... 0.398 sec ( 0.4%) +Population analysis .... 0.301 sec ( 0.3%) +Orbital Transformation .... 0.883 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.406 sec ( 3.7%) +SOSCF solution .... 3.035 sec ( 3.3%) +Finished LeanSCF after 91.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 213.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 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 ... ( 0.1381, 0.0428, -0.0202) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 4.9 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec) + +Property integrals calculated in 9.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 219.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.062683483516 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.138085 0.042849 -0.020160 +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 ( 33 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 33 +Total number of triplet perturbations ... 77 +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 ... 33 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.1895e-17 ( 2.1 sec 33/ 33 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 ... 77 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.9938e-01 ( 29.9 sec 0/ 77 done) + ITERATION 1: ||err||_max = 8.3687e-02 ( 29.9 sec 0/ 77 done) + ITERATION 2: ||err||_max = 2.2532e-02 ( 29.8 sec 0/ 77 done) + ITERATION 3: ||err||_max = 2.0200e-03 ( 29.8 sec 1/ 77 done) + ITERATION 4: ||err||_max = 2.6841e-04 ( 29.8 sec 66/ 77 done) + ITERATION 5: ||err||_max = 2.8159e-05 ( 4.4 sec 77/ 77 done) + +CP-SCF equations solved in 153.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2670.4 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 ... 0.138085 0.042849 -0.020160 + +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, 69 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 : -389.0626834835161958 Eh +Basis : AO + X Y Z +Electronic contribution: 1.669302412 0.786450743 -0.229571170 +Nuclear contribution : -1.796021713 -0.557316396 0.262214014 + ----------------------------------------- +Total Dipole Moment : -0.126719301 0.229134347 0.032642844 + ----------------------------------------- +Magnitude (a.u.) : 0.263867174 +Magnitude (Debye) : 0.670697055 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.055175 0.039383 0.024755 +Rotational constants in MHz : 1654.102512 1180.685259 742.137443 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.227546 0.133202 -0.010292 +x,y,z [Debye]: 0.578377 0.338572 -0.026160 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 69 + ---- + Number of nuclear pairs to calculate DSO terms: 69 + Number of nuclear pairs to calculate PSO terms: 69 + Number of nuclear pairs to calculate FC terms: 69 + Number of nuclear pairs to calculate SD terms: 69 + Number of nuclear pairs to calculate SD/FC terms: 69 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 3.2 sec) +Processing SD/FC nuclear pairs ... done ( 6.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6281 2.7255 0.7214 + -4.2619 -3.1915 -0.4024 + 1.3172 0.2511 -1.0443 +Paramagnetic contribution to J (Hz): + -2.7469 -2.8176 -0.6116 + 4.1243 2.8030 0.4316 + -1.2184 -0.2679 0.6251 +Fermi-contact contribution to J (Hz): + 5.8443 0.0000 0.0000 + 0.0000 5.8443 0.0000 + 0.0000 0.0000 5.8443 +Spin-dipolar contribution to J (Hz): + 0.2167 0.0565 -0.0068 + -0.0880 0.2121 -0.0927 + -0.0028 0.0544 0.0050 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1176 0.3721 0.4087 + 0.3721 -0.2897 0.0748 + 0.4087 0.0748 0.1721 + +Total spin-spin coupling tensor J (Hz): + 7.0599 0.3366 0.5118 + 0.1465 5.3782 0.0113 + 0.5046 0.1125 5.6022 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -2.758 -1.295 3.446 iso= -0.203 + J[10,11](PSO) 2.443 0.913 -2.675 iso= 0.227 + J[10,11](FC) 5.844 5.844 5.844 iso= 5.844 + J[10,11](SD) 0.213 0.031 0.190 iso= 0.145 + J[10,11](SD/FC) -0.399 -0.048 0.448 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 5.344 5.444 7.252 iso= 6.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6721 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2505 2.8064 -0.1932 + 0.0110 -2.3205 -0.2010 + -4.9947 -3.1313 -1.3865 +Paramagnetic contribution to J (Hz): + -0.7594 -2.5383 -0.2369 + 0.1946 2.0580 0.0626 + 4.5650 3.0425 1.2023 +Fermi-contact contribution to J (Hz): + 2.1263 0.0000 0.0000 + 0.0000 2.1263 0.0000 + 0.0000 0.0000 2.1263 +Spin-dipolar contribution to J (Hz): + 0.0760 0.0665 0.0345 + -0.0335 -0.0204 0.1491 + -0.0777 -0.0301 0.0462 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3906 0.5749 0.1962 + 0.5749 0.3437 -0.3320 + 0.1962 -0.3320 0.0469 + +Total spin-spin coupling tensor J (Hz): + 2.3028 0.9095 -0.1995 + 0.7469 2.1871 -0.3212 + -0.3112 -0.4509 2.0352 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -1.962 -2.995 2.500 iso= -0.819 + J[10,12](PSO) 1.868 2.604 -1.971 iso= 0.834 + J[10,12](FC) 2.126 2.126 2.126 iso= 2.126 + J[10,12](SD) 0.030 0.045 0.027 iso= 0.034 + J[10,12](SD/FC) -0.669 0.109 0.560 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 1.393 1.889 3.243 iso= 2.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2357 2.2108 0.6636 + 0.5648 -1.9176 0.0606 + 2.5663 1.9871 -1.4366 +Paramagnetic contribution to J (Hz): + 0.3049 -2.0336 -0.5302 + -0.4674 1.8610 -0.0133 + -2.4607 -1.9271 1.3375 +Fermi-contact contribution to J (Hz): + -0.5055 0.0000 0.0000 + 0.0000 -0.5055 0.0000 + 0.0000 0.0000 -0.5055 +Spin-dipolar contribution to J (Hz): + -0.0622 0.0150 -0.0169 + -0.0099 -0.0283 -0.0260 + 0.0125 -0.0252 -0.0082 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0424 -0.1610 -0.1182 + -0.1610 0.1373 -0.0238 + -0.1182 -0.0238 -0.0947 + +Total spin-spin coupling tensor J (Hz): + -0.5408 0.0312 -0.0016 + -0.0735 -0.4530 -0.0025 + -0.0000 0.0110 -0.7074 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -2.303 0.185 -1.472 iso= -1.197 + J[10,13](PSO) 2.205 -0.073 1.371 iso= 1.168 + J[10,13](FC) -0.505 -0.505 -0.505 iso= -0.505 + J[10,13](SD) -0.031 -0.060 -0.007 iso= -0.033 + J[10,13](SD/FC) 0.186 -0.092 -0.094 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.448 -0.545 -0.707 iso= -0.567 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3889 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2951 2.5188 0.4237 + 0.6220 -2.4605 0.0069 + -0.3427 -0.2996 -2.7446 +Paramagnetic contribution to J (Hz): + -0.1282 -2.3722 -0.4022 + -0.5052 2.4115 -0.0108 + 0.3525 0.2910 2.6583 +Fermi-contact contribution to J (Hz): + 1.1218 0.0000 0.0000 + 0.0000 1.1218 0.0000 + 0.0000 0.0000 1.1218 +Spin-dipolar contribution to J (Hz): + -0.0152 0.0155 0.0074 + -0.0282 0.0006 0.0034 + -0.0059 -0.0198 0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2499 -0.1941 0.0045 + -0.1941 0.0123 -0.1085 + 0.0045 -0.1085 0.2377 + +Total spin-spin coupling tensor J (Hz): + 1.0236 -0.0320 0.0335 + -0.1054 1.0857 -0.1090 + 0.0084 -0.1369 1.2841 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 0.429 -2.633 -2.705 iso= -1.637 + J[10,14](PSO) -0.238 2.557 2.623 iso= 1.647 + J[10,14](FC) 1.122 1.122 1.122 iso= 1.122 + J[10,14](SD) -0.015 -0.004 0.016 iso= -0.001 + J[10,14](SD/FC) -0.328 0.033 0.294 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.969 1.074 1.350 iso= 1.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0792 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1878 1.2887 0.2141 + 1.7034 0.1611 0.1502 + -1.4113 -2.1893 -1.8480 +Paramagnetic contribution to J (Hz): + 1.1249 -1.1593 -0.2056 + -1.5829 -0.1012 -0.1606 + 1.3825 2.1339 1.7456 +Fermi-contact contribution to J (Hz): + 0.1167 0.0000 0.0000 + 0.0000 0.1167 0.0000 + 0.0000 0.0000 0.1167 +Spin-dipolar contribution to J (Hz): + -0.0285 -0.0516 0.0161 + 0.0302 -0.0222 -0.0179 + 0.0066 0.0058 -0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0431 -0.0640 0.0031 + -0.0640 -0.0971 0.0391 + 0.0031 0.0391 0.0539 + +Total spin-spin coupling tensor J (Hz): + 0.0684 0.0137 0.0277 + 0.0866 0.0573 0.0108 + -0.0191 -0.0104 0.0634 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.479 -1.348 -0.048 iso= -0.958 + J[10,15](PSO) 1.405 1.265 0.099 iso= 0.923 + J[10,15](FC) 0.117 0.117 0.117 iso= 0.117 + J[10,15](SD) -0.017 -0.006 -0.033 iso= -0.018 + J[10,15](SD/FC) -0.008 0.036 -0.029 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.019 0.064 0.107 iso= 0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0858 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4297 0.6103 0.2438 + 1.2123 -0.3206 0.6318 + 1.3232 3.0455 -1.3745 +Paramagnetic contribution to J (Hz): + 2.3376 -0.6063 -0.2688 + -1.1230 0.4146 -0.5421 + -1.2791 -2.9253 1.3272 +Fermi-contact contribution to J (Hz): + -2.9200 0.0000 0.0000 + 0.0000 -2.9200 0.0000 + 0.0000 0.0000 -2.9200 +Spin-dipolar contribution to J (Hz): + 0.0595 -0.0166 0.0150 + 0.0040 0.0395 0.0122 + -0.0025 0.0327 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3318 -0.6689 -0.3462 + -0.6689 -0.2344 0.0421 + -0.3462 0.0421 -0.0974 + +Total spin-spin coupling tensor J (Hz): + -2.6209 -0.6815 -0.3561 + -0.5756 -3.0209 0.1440 + -0.3045 0.1951 -3.0642 + + Diagonalized JT*J matrix: + + J[10,19](DSO) -2.210 -2.317 0.403 iso= -1.375 + J[10,19](PSO) 2.170 2.216 -0.307 iso= 1.360 + J[10,19](FC) -2.920 -2.920 -2.920 iso= -2.920 + J[10,19](SD) 0.057 -0.005 0.047 iso= 0.033 + J[10,19](SD/FC) 0.872 -0.158 -0.713 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -2.031 -3.184 -3.491 iso= -2.902 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5342 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4365 -0.7172 -0.0650 + 0.9406 0.9077 0.2839 + -0.2730 -1.7287 -1.1982 +Paramagnetic contribution to J (Hz): + 1.3772 0.6945 0.0768 + -0.9292 -0.7742 -0.3106 + 0.2728 1.7089 1.1314 +Fermi-contact contribution to J (Hz): + 0.0854 0.0000 0.0000 + 0.0000 0.0854 0.0000 + 0.0000 0.0000 0.0854 +Spin-dipolar contribution to J (Hz): + 0.0090 0.0098 -0.0378 + -0.0316 0.0110 0.0134 + -0.0096 -0.0076 0.0143 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0035 0.0614 -0.0119 + 0.0614 -0.0226 -0.0325 + -0.0119 -0.0325 0.0261 + +Total spin-spin coupling tensor J (Hz): + 0.0316 0.0485 -0.0380 + 0.0414 0.2073 -0.0458 + -0.0217 -0.0599 0.0588 + + Diagonalized JT*J matrix: + + J[10,20](DSO) -1.458 -1.341 1.072 iso= -0.576 + J[10,20](PSO) 1.407 1.284 -0.956 iso= 0.578 + J[10,20](FC) 0.085 0.085 0.085 iso= 0.085 + J[10,20](SD) -0.004 0.030 0.008 iso= 0.011 + J[10,20](SD/FC) -0.018 -0.010 0.028 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) 0.012 0.048 0.237 iso= 0.099 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4326 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2271 -6.2773 -1.9035 + 0.8038 1.9979 0.9549 + 0.4754 2.3246 -0.4038 +Paramagnetic contribution to J (Hz): + 1.3973 5.7761 1.8039 + -1.7795 -1.5911 -0.4642 + -0.7470 -1.9291 0.1017 +Fermi-contact contribution to J (Hz): + 10.5546 0.0000 0.0000 + 0.0000 10.5546 0.0000 + 0.0000 0.0000 10.5546 +Spin-dipolar contribution to J (Hz): + 0.0203 -0.4601 -0.1765 + 0.3476 0.1116 0.0321 + 0.0741 0.1690 -0.1344 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1432 0.2006 0.0614 + 0.2006 -0.2306 -0.1274 + 0.0614 -0.1274 0.0874 + +Total spin-spin coupling tensor J (Hz): + 9.8883 -0.7607 -0.2147 + -0.4274 10.8424 0.3955 + -0.1360 0.4371 10.2055 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -3.572 -1.117 4.055 iso= -0.211 + J[10,23](PSO) 2.397 0.629 -3.118 iso= -0.031 + J[10,23](FC) 10.555 10.555 10.555 iso= 10.555 + J[10,23](SD) -0.007 -0.174 0.178 iso= -0.001 + J[10,23](SD/FC) 0.229 0.130 -0.359 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 9.603 10.022 11.311 iso= 10.312 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7656 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5482 0.6533 -0.1944 + -0.6411 -3.1648 -2.2487 + 3.9345 -12.3664 3.4868 +Paramagnetic contribution to J (Hz): + 4.3387 -1.0976 0.3080 + 0.1155 3.4450 1.0064 + -3.5715 10.4977 -1.7042 +Fermi-contact contribution to J (Hz): + -19.5020 0.0000 0.0000 + 0.0000 -19.5020 0.0000 + 0.0000 0.0000 -19.5020 +Spin-dipolar contribution to J (Hz): + -0.1058 -0.3453 -0.3173 + -0.4383 0.6703 0.4304 + 0.0303 -0.3617 0.7408 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.9778 2.3240 0.9383 + 2.3240 -1.3197 -0.2394 + 0.9383 -0.2394 -1.6579 + +Total spin-spin coupling tensor J (Hz): + -17.8395 1.5343 0.7346 + 1.3601 -19.8713 -1.0514 + 1.3316 -2.4697 -18.6363 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.087 8.122 -8.261 iso= -1.742 + J[11,12](PSO) 3.782 -5.385 7.683 iso= 2.026 + J[11,12](FC) -19.502 -19.502 -19.502 iso= -19.502 + J[11,12](SD) -0.265 0.683 0.888 iso= 0.435 + J[11,12](SD/FC) 4.012 -1.307 -2.704 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -17.061 -17.390 -21.897 iso= -18.782 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4407 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2855 2.3571 0.0184 + -0.4286 1.6742 -0.0241 + 0.0249 6.7085 0.1899 +Paramagnetic contribution to J (Hz): + 0.9147 -2.0533 0.1760 + 0.6533 -1.2205 0.5431 + 0.1777 -6.0993 -0.2420 +Fermi-contact contribution to J (Hz): + 5.4313 0.0000 0.0000 + 0.0000 5.4313 0.0000 + 0.0000 0.0000 5.4313 +Spin-dipolar contribution to J (Hz): + 0.0421 -0.0182 0.1320 + 0.0776 0.1947 -0.0279 + 0.0154 0.0330 0.1610 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2440 -0.0619 -0.0934 + -0.0619 0.1700 0.3626 + -0.0934 0.3626 0.0741 + +Total spin-spin coupling tensor J (Hz): + 4.8585 0.2238 0.2330 + 0.2404 6.2496 0.8538 + 0.1246 1.0049 5.6142 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -1.317 -2.547 4.442 iso= 0.193 + J[11,13](PSO) 0.876 2.134 -3.558 iso= -0.183 + J[11,13](FC) 5.431 5.431 5.431 iso= 5.431 + J[11,13](SD) 0.021 0.176 0.201 iso= 0.133 + J[11,13](SD/FC) -0.195 -0.243 0.438 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 4.817 4.951 6.955 iso= 5.574 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5970 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9917 6.6673 -0.6913 + 0.0624 1.1292 -0.7475 + -0.4636 -1.1087 -1.7004 +Paramagnetic contribution to J (Hz): + 0.9724 -6.0710 0.6959 + 0.4816 -0.7571 0.7255 + 0.4348 1.1012 1.2879 +Fermi-contact contribution to J (Hz): + 1.4533 0.0000 0.0000 + 0.0000 1.4533 0.0000 + 0.0000 0.0000 1.4533 +Spin-dipolar contribution to J (Hz): + 0.0879 0.0466 -0.0389 + -0.0340 0.0895 0.0594 + 0.0633 -0.0172 -0.0538 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0799 0.0835 -0.1938 + 0.0835 -0.0440 -0.2743 + -0.1938 -0.2743 0.1239 + +Total spin-spin coupling tensor J (Hz): + 1.4420 0.7264 -0.2281 + 0.5935 1.8709 -0.2369 + -0.1593 -0.2990 1.1108 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -3.458 -1.899 3.794 iso= -0.521 + J[11,14](PSO) 3.032 1.547 -3.076 iso= 0.501 + J[11,14](FC) 1.453 1.453 1.453 iso= 1.453 + J[11,14](SD) 0.083 -0.034 0.075 iso= 0.041 + J[11,14](SD/FC) -0.146 -0.040 0.186 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.963 1.028 2.432 iso= 1.475 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7928 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8006 -0.2092 0.0384 + -0.8847 0.7951 -0.8106 + 0.4335 -3.0593 -2.0801 +Paramagnetic contribution to J (Hz): + 2.6450 0.1778 -0.0395 + 0.8476 -0.4983 0.6733 + -0.4344 2.9440 1.9583 +Fermi-contact contribution to J (Hz): + -0.1581 0.0000 0.0000 + 0.0000 -0.1581 0.0000 + 0.0000 0.0000 -0.1581 +Spin-dipolar contribution to J (Hz): + 0.0122 0.0178 -0.0074 + -0.0253 -0.0304 0.0103 + -0.0019 0.0134 0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2133 -0.0287 -0.0749 + -0.0287 -0.1996 0.1107 + -0.0749 0.1107 -0.0137 + +Total spin-spin coupling tensor J (Hz): + -0.0882 -0.0424 -0.0834 + -0.0911 -0.0913 -0.0163 + -0.0777 0.0088 -0.2886 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.088 -0.717 -2.281 iso= -1.362 + J[11,15](PSO) 1.157 0.811 2.138 iso= 1.368 + J[11,15](FC) -0.158 -0.158 -0.158 iso= -0.158 + J[11,15](SD) -0.001 -0.016 0.004 iso= -0.004 + J[11,15](SD/FC) 0.077 -0.055 -0.022 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.013 -0.135 -0.319 iso= -0.156 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9419 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5021 0.9615 0.0324 + -0.2765 0.4427 -0.0795 + -0.0016 1.8419 -1.1523 +Paramagnetic contribution to J (Hz): + 1.4503 -0.9212 -0.0221 + 0.3102 -0.3349 0.1526 + 0.0085 -1.7916 1.1182 +Fermi-contact contribution to J (Hz): + 0.0136 0.0000 0.0000 + 0.0000 0.0136 0.0000 + 0.0000 0.0000 0.0136 +Spin-dipolar contribution to J (Hz): + 0.0090 0.0081 0.0025 + -0.0018 0.0107 -0.0043 + 0.0005 0.0069 0.0094 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0075 -0.0524 -0.0401 + -0.0524 -0.0175 -0.0100 + -0.0401 -0.0100 0.0101 + +Total spin-spin coupling tensor J (Hz): + -0.0218 -0.0041 -0.0273 + -0.0205 0.1147 0.0588 + -0.0327 0.0472 -0.0011 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -1.289 -1.526 0.604 iso= -0.737 + J[11,16](PSO) 1.255 1.475 -0.496 iso= 0.745 + J[11,16](FC) 0.014 0.014 0.014 iso= 0.014 + J[11,16](SD) 0.009 0.010 0.010 iso= 0.010 + J[11,16](SD/FC) 0.011 -0.018 0.007 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) 0.001 -0.047 0.138 iso= 0.031 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3248 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5969 -0.8275 0.0492 + -0.8372 0.3244 -0.0788 + -1.0411 2.6757 -1.2568 +Paramagnetic contribution to J (Hz): + 1.5246 0.7547 -0.0795 + 0.7484 -0.2298 0.1802 + 1.0098 -2.5940 1.1982 +Fermi-contact contribution to J (Hz): + 3.3238 0.0000 0.0000 + 0.0000 3.3238 0.0000 + 0.0000 0.0000 3.3238 +Spin-dipolar contribution to J (Hz): + -0.0250 0.0056 0.0081 + -0.0014 -0.0161 -0.0205 + -0.0069 0.0010 0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0547 0.0524 -0.0168 + 0.0524 -0.0036 -0.0703 + -0.0168 -0.0703 0.0582 + +Total spin-spin coupling tensor J (Hz): + 3.1719 -0.0148 -0.0390 + -0.0378 3.3988 0.0106 + -0.0550 0.0125 3.3254 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -1.892 -1.686 1.049 iso= -0.843 + J[11,19](PSO) 1.797 1.596 -0.900 iso= 0.831 + J[11,19](FC) 3.324 3.324 3.324 iso= 3.324 + J[11,19](SD) -0.023 0.004 -0.020 iso= -0.013 + J[11,19](SD/FC) -0.049 0.096 -0.047 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) 3.157 3.334 3.406 iso= 3.299 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1988 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1594 -3.1197 0.0700 + -0.7623 -1.8250 -0.1876 + -0.6157 0.7015 -2.5434 +Paramagnetic contribution to J (Hz): + 0.2494 2.9644 -0.1257 + 0.6319 1.7990 0.2247 + 0.6074 -0.6682 2.4528 +Fermi-contact contribution to J (Hz): + -1.7648 0.0000 0.0000 + 0.0000 -1.7648 0.0000 + 0.0000 0.0000 -1.7648 +Spin-dipolar contribution to J (Hz): + 0.0441 0.0219 0.0151 + -0.0016 -0.0025 0.0140 + 0.0099 0.0167 -0.0076 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5282 0.1368 0.1442 + 0.1368 0.4837 0.1186 + 0.1442 0.1186 0.0446 + +Total spin-spin coupling tensor J (Hz): + -2.1589 0.0034 0.1036 + 0.0048 -1.3095 0.1698 + 0.1459 0.1686 -1.8185 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -1.907 -2.144 -0.477 iso= -1.509 + J[11,23](PSO) 1.883 2.068 0.550 iso= 1.500 + J[11,23](FC) -1.765 -1.765 -1.765 iso= -1.765 + J[11,23](SD) 0.007 -0.004 0.031 iso= 0.011 + J[11,23](SD/FC) 0.525 0.017 -0.542 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -1.257 -1.828 -2.203 iso= -1.762 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0891 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.6771 0.6699 2.1618 + -0.2165 -4.7431 1.0694 + 0.6333 2.3318 2.1433 +Paramagnetic contribution to J (Hz): + 4.4178 -0.5586 -1.9341 + 0.3168 4.5595 -0.7204 + -0.3563 -1.9939 -1.7351 +Fermi-contact contribution to J (Hz): + 12.3404 0.0000 0.0000 + 0.0000 12.3404 0.0000 + 0.0000 0.0000 12.3404 +Spin-dipolar contribution to J (Hz): + 0.0296 -0.0134 -0.0432 + -0.0356 0.0123 -0.0256 + -0.0109 -0.0401 -0.0232 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1146 -0.3655 -0.3424 + -0.3655 -0.3018 -0.4271 + -0.3424 -0.4271 0.4165 + +Total spin-spin coupling tensor J (Hz): + 11.9961 -0.2677 -0.1579 + -0.3008 11.8673 -0.1037 + -0.0763 -0.1293 13.1419 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.952 -4.922 1.597 iso= -2.426 + J[12,13](PSO) 3.939 4.588 -1.285 iso= 2.414 + J[12,13](FC) 12.340 12.340 12.340 iso= 12.340 + J[12,13](SD) -0.014 0.047 -0.014 iso= 0.006 + J[12,13](SD/FC) -0.690 0.169 0.521 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 11.623 12.223 13.160 iso= 12.335 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4492 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1071 3.0450 6.3235 + 0.3322 -0.5725 2.0506 + 0.0139 -0.1393 -0.0550 +Paramagnetic contribution to J (Hz): + -0.8759 -2.5433 -5.8189 + 0.0763 0.4521 -1.6753 + 0.4081 0.4794 -0.0157 +Fermi-contact contribution to J (Hz): + 5.9130 0.0000 0.0000 + 0.0000 5.9130 0.0000 + 0.0000 0.0000 5.9130 +Spin-dipolar contribution to J (Hz): + 0.1616 0.0261 0.0275 + 0.1198 0.0746 0.0243 + -0.0735 0.1102 0.1661 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1725 0.0807 0.3638 + 0.0807 -0.1964 0.0300 + 0.3638 0.0300 0.0241 + +Total spin-spin coupling tensor J (Hz): + 6.4782 0.6084 0.8958 + 0.6090 5.6709 0.4296 + 0.7123 0.4803 6.0324 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -1.345 -2.632 4.457 iso= 0.160 + J[12,14](PSO) 0.913 2.223 -3.576 iso= -0.147 + J[12,14](FC) 5.913 5.913 5.913 iso= 5.913 + J[12,14](SD) 0.015 0.185 0.203 iso= 0.134 + J[12,14](SD/FC) -0.155 -0.268 0.423 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 5.340 5.421 7.420 iso= 6.060 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6936 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0647 -0.2740 -0.0295 + -0.5370 3.5569 3.3331 + 0.1679 -2.6348 -0.1953 +Paramagnetic contribution to J (Hz): + -1.3800 0.2561 0.0197 + 0.4932 -2.9799 -3.1594 + -0.1786 2.7058 -0.0991 +Fermi-contact contribution to J (Hz): + -0.3320 0.0000 0.0000 + 0.0000 -0.3320 0.0000 + 0.0000 0.0000 -0.3320 +Spin-dipolar contribution to J (Hz): + -0.0113 -0.0016 -0.0117 + -0.0094 0.0644 -0.0508 + -0.0124 0.0582 0.0389 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1440 -0.0859 -0.0002 + -0.0859 0.4800 0.1360 + -0.0002 0.1360 -0.3361 + +Total spin-spin coupling tensor J (Hz): + -0.8027 -0.1054 -0.0218 + -0.1391 0.7895 0.2589 + -0.0233 0.2652 -0.9235 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 1.365 3.253 -0.191 iso= 1.475 + J[12,15](PSO) -1.476 -2.864 -0.119 iso= -1.486 + J[12,15](FC) -0.332 -0.332 -0.332 iso= -0.332 + J[12,15](SD) 0.002 0.052 0.038 iso= 0.031 + J[12,15](SD/FC) -0.054 0.411 -0.357 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.495 0.519 -0.961 iso= -0.312 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8826 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9040 0.6898 0.8175 + -0.0745 -1.0373 1.4834 + 0.1965 1.5441 -0.1831 +Paramagnetic contribution to J (Hz): + 1.8438 -0.6502 -0.7913 + 0.1134 1.0895 -1.4131 + -0.1567 -1.4339 0.1925 +Fermi-contact contribution to J (Hz): + 0.0478 0.0000 0.0000 + 0.0000 0.0478 0.0000 + 0.0000 0.0000 0.0478 +Spin-dipolar contribution to J (Hz): + 0.0066 0.0019 -0.0001 + -0.0026 0.0013 -0.0096 + 0.0080 0.0096 0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0216 -0.0446 0.0005 + -0.0446 -0.1286 -0.0113 + 0.0005 -0.0113 0.1070 + +Total spin-spin coupling tensor J (Hz): + 0.0159 -0.0031 0.0266 + -0.0082 -0.0273 0.0494 + 0.0482 0.1085 0.1680 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.994 -2.168 1.037 iso= -1.041 + J[12,16](PSO) 1.921 2.129 -0.924 iso= 1.042 + J[12,16](FC) 0.048 0.048 0.048 iso= 0.048 + J[12,16](SD) 0.006 0.001 0.005 iso= 0.004 + J[12,16](SD/FC) 0.034 -0.059 0.025 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) 0.014 -0.048 0.191 iso= 0.052 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8644 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1736 0.2994 0.4304 + -0.0481 0.9200 1.2289 + -0.1901 -1.1175 -0.5063 +Paramagnetic contribution to J (Hz): + 0.1299 -0.2578 -0.4276 + 0.0853 -0.8297 -1.2377 + 0.1929 1.1172 0.4354 +Fermi-contact contribution to J (Hz): + 0.0187 0.0000 0.0000 + 0.0000 0.0187 0.0000 + 0.0000 0.0000 0.0187 +Spin-dipolar contribution to J (Hz): + 0.0021 0.0042 -0.0002 + 0.0016 0.0039 0.0105 + -0.0065 -0.0078 0.0130 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0269 -0.0027 0.0117 + -0.0027 0.0397 0.0176 + 0.0117 0.0176 -0.0128 + +Total spin-spin coupling tensor J (Hz): + -0.0499 0.0432 0.0144 + 0.0361 0.1526 0.0194 + 0.0080 0.0094 -0.0520 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -0.268 -0.420 0.927 iso= 0.080 + J[12,17](PSO) 0.207 0.361 -0.832 iso= -0.088 + J[12,17](FC) 0.019 0.019 0.019 iso= 0.019 + J[12,17](SD) 0.005 0.009 0.005 iso= 0.006 + J[12,17](SD/FC) -0.010 -0.032 0.041 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.047 -0.063 0.160 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4063 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5848 -0.3977 -0.6755 + -0.5396 -1.8537 1.6657 + -0.9439 1.8859 0.2419 +Paramagnetic contribution to J (Hz): + 2.4993 0.3283 0.6186 + 0.4791 1.8807 -1.5374 + 0.8753 -1.7458 -0.2082 +Fermi-contact contribution to J (Hz): + 5.8576 0.0000 0.0000 + 0.0000 5.8576 0.0000 + 0.0000 0.0000 5.8576 +Spin-dipolar contribution to J (Hz): + -0.0212 -0.0033 0.0120 + -0.0120 -0.0088 -0.0155 + 0.0078 -0.0204 -0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0125 -0.0192 0.0657 + -0.0192 -0.0373 -0.1522 + 0.0657 -0.1522 0.0248 + +Total spin-spin coupling tensor J (Hz): + 5.7635 -0.0919 0.0208 + -0.0917 5.8385 -0.0394 + 0.0049 -0.0324 5.9076 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -2.750 1.078 -2.525 iso= -1.399 + J[12,19](PSO) 2.643 -0.892 2.421 iso= 1.391 + J[12,19](FC) 5.858 5.858 5.858 iso= 5.858 + J[12,19](SD) -0.024 -0.027 0.013 iso= -0.013 + J[12,19](SD/FC) -0.024 -0.150 0.174 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) 5.701 5.867 5.941 iso= 5.837 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5163 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2044 -0.8904 -0.9592 + -0.6337 0.6350 1.3689 + 0.6136 -1.0877 -0.6797 +Paramagnetic contribution to J (Hz): + -0.2221 0.8025 0.9486 + 0.5453 -0.5685 -1.3542 + -0.6283 1.1025 0.6044 +Fermi-contact contribution to J (Hz): + -0.1156 0.0000 0.0000 + 0.0000 -0.1156 0.0000 + 0.0000 0.0000 -0.1156 +Spin-dipolar contribution to J (Hz): + -0.0035 -0.0029 0.0003 + -0.0067 0.0024 0.0054 + 0.0029 0.0014 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0801 -0.0208 -0.0349 + -0.0208 -0.0567 0.0874 + -0.0349 0.0874 -0.0233 + +Total spin-spin coupling tensor J (Hz): + -0.0567 -0.1116 -0.0451 + -0.1159 -0.1034 0.1075 + -0.0467 0.1035 -0.2075 + + Diagonalized JT*J matrix: + + J[12,20](DSO) 1.095 -0.490 -0.445 iso= 0.053 + J[12,20](PSO) -0.993 0.415 0.393 iso= -0.062 + J[12,20](FC) -0.116 -0.116 -0.116 iso= -0.116 + J[12,20](SD) 0.005 -0.001 0.001 iso= 0.002 + J[12,20](SD/FC) 0.083 0.026 -0.109 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) 0.074 -0.166 -0.276 iso= -0.123 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0994 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3740 -1.4288 -3.0607 + -0.4902 -2.6444 0.7232 + -0.7296 0.3423 -1.4332 +Paramagnetic contribution to J (Hz): + 0.4291 1.3037 2.9411 + 0.4429 2.5785 -0.6814 + 0.6477 -0.2678 1.3867 +Fermi-contact contribution to J (Hz): + -3.2801 0.0000 0.0000 + 0.0000 -3.2801 0.0000 + 0.0000 0.0000 -3.2801 +Spin-dipolar contribution to J (Hz): + 0.0318 -0.0064 -0.0287 + 0.0251 0.0524 0.0171 + -0.0209 -0.0141 -0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7792 0.1486 0.2487 + 0.1486 0.8965 0.3104 + 0.2487 0.3104 -0.1171 + +Total spin-spin coupling tensor J (Hz): + -3.9725 0.0171 0.1004 + 0.1264 -2.3972 0.3692 + 0.1458 0.3709 -3.4486 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -2.373 -2.430 0.351 iso= -1.484 + J[12,23](PSO) 2.331 2.324 -0.261 iso= 1.465 + J[12,23](FC) -3.280 -3.280 -3.280 iso= -3.280 + J[12,23](SD) 0.048 -0.010 0.041 iso= 0.026 + J[12,23](SD/FC) 1.000 -0.149 -0.851 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) -2.274 -3.545 -4.000 iso= -3.273 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7809 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3527 1.8341 -12.7310 + 0.1475 -5.4807 -0.3311 + -1.9158 -1.2895 4.0444 +Paramagnetic contribution to J (Hz): + 3.7648 -1.6939 10.8562 + -0.0931 4.1754 0.0048 + 0.8041 0.9446 -2.2537 +Fermi-contact contribution to J (Hz): + -13.3835 0.0000 0.0000 + 0.0000 -13.3835 0.0000 + 0.0000 0.0000 -13.3835 +Spin-dipolar contribution to J (Hz): + 0.8127 -0.0203 -0.3841 + -0.1344 -0.2538 -0.1222 + 0.5657 -0.1628 0.7041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.4530 0.5409 -0.6511 + 0.5409 4.0564 0.8655 + -0.6511 0.8655 -1.6023 + +Total spin-spin coupling tensor J (Hz): + -14.6116 0.6609 -2.9099 + 0.4609 -10.8861 0.4170 + -1.1970 0.3577 -12.4909 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.514 8.630 -7.905 iso= -1.596 + J[13,14](PSO) 4.170 -5.859 7.376 iso= 1.896 + J[13,14](FC) -13.383 -13.383 -13.383 iso= -13.383 + J[13,14](SD) -0.278 0.660 0.881 iso= 0.421 + J[13,14](SD/FC) 4.215 -1.296 -2.918 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -10.791 -11.248 -15.949 iso= -12.663 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4129 -0.6852 1.4430 + -0.9728 -3.7644 -3.1682 + 2.0434 -3.5046 1.1898 +Paramagnetic contribution to J (Hz): + 4.1756 0.5106 -1.2289 + 0.7917 3.7776 2.7388 + -1.8310 3.0329 -0.9816 +Fermi-contact contribution to J (Hz): + 12.8480 0.0000 0.0000 + 0.0000 12.8480 0.0000 + 0.0000 0.0000 12.8480 +Spin-dipolar contribution to J (Hz): + 0.0398 0.0231 -0.0163 + 0.0412 0.0131 0.0432 + -0.0140 0.0478 0.0282 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1062 0.4807 -0.1382 + 0.4807 -0.7354 0.2423 + -0.1382 0.2423 0.6287 + +Total spin-spin coupling tensor J (Hz): + 12.7568 0.3292 0.0596 + 0.3407 12.1389 -0.1439 + 0.0603 -0.1815 13.7132 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -3.962 -4.909 1.883 iso= -2.329 + J[13,15](PSO) 3.967 4.581 -1.577 iso= 2.324 + J[13,15](FC) 12.848 12.848 12.848 iso= 12.848 + J[13,15](SD) 0.004 0.059 0.018 iso= 0.027 + J[13,15](SD/FC) -0.882 0.323 0.559 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 11.975 12.903 13.731 iso= 12.870 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6680 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9370 1.2428 -0.8151 + -0.4543 3.4115 -2.4636 + -0.1656 3.1364 -0.1179 +Paramagnetic contribution to J (Hz): + -1.2323 -1.1004 0.8144 + 0.5796 -2.7972 2.5518 + 0.1745 -3.0091 -0.2003 +Fermi-contact contribution to J (Hz): + -0.2517 0.0000 0.0000 + 0.0000 -0.2517 0.0000 + 0.0000 0.0000 -0.2517 +Spin-dipolar contribution to J (Hz): + -0.0164 -0.0268 0.0113 + 0.0580 0.0943 0.0738 + -0.0048 -0.0719 0.0522 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0428 0.0918 -0.0702 + 0.0918 0.3378 0.0982 + -0.0702 0.0982 -0.2949 + +Total spin-spin coupling tensor J (Hz): + -0.6062 0.2074 -0.0596 + 0.2751 0.7947 0.2602 + -0.0661 0.1536 -0.8127 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 1.110 1.998 1.122 iso= 1.410 + J[13,16](PSO) -1.416 -1.768 -1.046 iso= -1.410 + J[13,16](FC) -0.252 -0.252 -0.252 iso= -0.252 + J[13,16](SD) -0.011 0.079 0.062 iso= 0.043 + J[13,16](SD/FC) -0.036 0.049 -0.014 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.604 0.106 -0.127 iso= -0.208 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5955 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1033 0.2489 -0.3653 + -0.3905 -0.7430 -1.6856 + 0.0861 -1.7970 -0.3025 +Paramagnetic contribution to J (Hz): + 2.0224 -0.2262 0.3483 + 0.4101 0.8174 1.5748 + -0.0961 1.6974 0.3119 +Fermi-contact contribution to J (Hz): + 0.0900 0.0000 0.0000 + 0.0000 0.0900 0.0000 + 0.0000 0.0000 0.0900 +Spin-dipolar contribution to J (Hz): + 0.0011 0.0121 0.0085 + -0.0217 -0.0363 -0.0206 + 0.0123 0.0311 0.0044 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0224 -0.0802 0.0013 + -0.0802 -0.1482 -0.0287 + 0.0013 -0.0287 0.1258 + +Total spin-spin coupling tensor J (Hz): + 0.0325 -0.0454 -0.0073 + -0.0824 -0.0201 -0.1600 + 0.0036 -0.0973 0.2296 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.954 -1.587 0.391 iso= -1.050 + J[13,17](PSO) 1.884 1.605 -0.338 iso= 1.051 + J[13,17](FC) 0.090 0.090 0.090 iso= 0.090 + J[13,17](SD) -0.010 -0.024 0.003 iso= -0.010 + J[13,17](SD/FC) 0.035 -0.162 0.127 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.046 -0.078 0.274 iso= 0.081 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7571 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3999 1.1623 -0.7813 + -0.0978 0.4493 -1.5883 + 0.0714 0.1512 -1.2827 +Paramagnetic contribution to J (Hz): + 1.3449 -1.1164 0.7611 + 0.1564 -0.3401 1.5480 + -0.0765 -0.1804 1.2410 +Fermi-contact contribution to J (Hz): + 0.0585 0.0000 0.0000 + 0.0000 0.0585 0.0000 + 0.0000 0.0000 0.0585 +Spin-dipolar contribution to J (Hz): + -0.0141 -0.0062 -0.0135 + 0.0005 -0.0240 0.0436 + -0.0070 0.0044 -0.0226 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0275 0.0056 -0.0142 + 0.0056 -0.0244 0.0088 + -0.0142 0.0088 -0.0032 + +Total spin-spin coupling tensor J (Hz): + 0.0168 0.0452 -0.0479 + 0.0646 0.1193 0.0121 + -0.0264 -0.0160 -0.0091 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -1.427 -1.311 0.505 iso= -0.744 + J[13,18](PSO) 1.365 1.269 -0.388 iso= 0.749 + J[13,18](FC) 0.058 0.058 0.058 iso= 0.058 + J[13,18](SD) -0.006 -0.029 -0.025 iso= -0.020 + J[13,18](SD/FC) 0.017 -0.009 -0.008 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) 0.006 -0.022 0.143 iso= 0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6757 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4640 -1.3627 1.7957 + -1.4596 2.3471 -1.5606 + -2.8774 2.4243 -0.0300 +Paramagnetic contribution to J (Hz): + -2.2508 0.9206 -1.8597 + 1.0065 -2.2781 1.6135 + 2.7297 -2.3028 -0.2594 +Fermi-contact contribution to J (Hz): + -0.3059 0.0000 0.0000 + 0.0000 -0.3059 0.0000 + 0.0000 0.0000 -0.3059 +Spin-dipolar contribution to J (Hz): + 0.0363 -0.0373 -0.0471 + -0.0493 0.0282 0.0545 + 0.0474 -0.0299 0.0353 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1848 -0.3248 -0.0925 + -0.3248 0.1875 0.0788 + -0.0925 0.0788 -0.3720 + +Total spin-spin coupling tensor J (Hz): + 0.1284 -0.8043 -0.2035 + -0.8271 -0.0212 0.1862 + -0.1927 0.1703 -0.9320 + + Diagonalized JT*J matrix: + + J[13,19](DSO) 1.025 3.773 -0.017 iso= 1.594 + J[13,19](PSO) -1.335 -3.183 -0.270 iso= -1.596 + J[13,19](FC) -0.306 -0.306 -0.306 iso= -0.306 + J[13,19](SD) -0.011 0.075 0.035 iso= 0.033 + J[13,19](SD/FC) -0.128 0.498 -0.370 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.755 0.857 -0.927 iso= -0.275 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7779 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0778 -0.9745 1.3478 + -0.8591 -1.4418 -1.1635 + 1.3345 -1.2358 -0.7977 +Paramagnetic contribution to J (Hz): + 1.1016 0.8812 -1.2873 + 0.7649 1.4505 1.1125 + -1.2608 1.1684 0.7740 +Fermi-contact contribution to J (Hz): + 0.1720 0.0000 0.0000 + 0.0000 0.1720 0.0000 + 0.0000 0.0000 0.1720 +Spin-dipolar contribution to J (Hz): + 0.0025 0.0015 -0.0093 + -0.0008 0.0065 0.0011 + 0.0043 -0.0058 0.0086 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0713 0.1219 0.0373 + 0.1219 -0.0049 -0.0285 + 0.0373 -0.0285 0.0763 + +Total spin-spin coupling tensor J (Hz): + 0.1270 0.0301 0.0884 + 0.0269 0.1823 -0.0784 + 0.1154 -0.1016 0.2332 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -2.200 -2.192 1.074 iso= -1.106 + J[13,20](PSO) 2.175 2.115 -0.963 iso= 1.109 + J[13,20](FC) 0.172 0.172 0.172 iso= 0.172 + J[13,20](SD) 0.006 0.004 0.007 iso= 0.006 + J[13,20](SD/FC) -0.124 0.088 0.036 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) 0.030 0.188 0.325 iso= 0.181 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0805 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2660 -0.7750 2.3800 + 0.0019 -2.3313 -0.1363 + -0.3913 -0.0242 -2.0138 +Paramagnetic contribution to J (Hz): + -1.1242 0.7481 -2.3274 + -0.0375 2.1935 0.1288 + 0.3955 0.0123 1.9053 +Fermi-contact contribution to J (Hz): + 0.1276 0.0000 0.0000 + 0.0000 0.1276 0.0000 + 0.0000 0.0000 0.1276 +Spin-dipolar contribution to J (Hz): + -0.0349 -0.0423 -0.0038 + 0.0328 -0.0169 -0.0054 + 0.0025 -0.0236 -0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1180 0.0494 -0.0270 + 0.0494 0.0609 0.0199 + -0.0270 0.0199 0.0569 + +Total spin-spin coupling tensor J (Hz): + 0.1165 -0.0198 0.0217 + 0.0466 0.0339 0.0069 + -0.0204 -0.0156 0.0713 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -2.349 -2.226 1.496 iso= -1.026 + J[13,23](PSO) 2.208 2.116 -1.349 iso= 0.992 + J[13,23](FC) 0.128 0.128 0.128 iso= 0.128 + J[13,23](SD) -0.024 0.002 -0.034 iso= -0.019 + J[13,23](SD/FC) 0.072 0.054 -0.126 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 0.035 0.072 0.115 iso= 0.074 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.6298 -1.3668 -0.1185 + -3.7765 -0.5754 0.2476 + 5.3910 -3.0707 -1.0546 +Paramagnetic contribution to J (Hz): + -1.4342 0.8660 0.4129 + 3.2262 0.6318 -0.4891 + -5.0646 2.7642 0.8203 +Fermi-contact contribution to J (Hz): + 2.9215 0.0000 0.0000 + 0.0000 2.9215 0.0000 + 0.0000 0.0000 2.9215 +Spin-dipolar contribution to J (Hz): + 0.0671 -0.0825 -0.0782 + -0.0678 0.0721 -0.0864 + 0.0499 -0.0172 0.0769 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3013 0.0578 0.2512 + 0.0578 -0.3038 0.0156 + 0.2512 0.0156 0.0022 + +Total spin-spin coupling tensor J (Hz): + 3.4855 -0.5254 0.4674 + -0.5603 2.7461 -0.3123 + 0.6274 -0.3082 2.7663 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -2.155 -2.637 4.792 iso= -0.000 + J[14,15](PSO) 1.801 2.249 -4.033 iso= 0.006 + J[14,15](FC) 2.921 2.921 2.921 iso= 2.921 + J[14,15](SD) 0.009 0.077 0.130 iso= 0.072 + J[14,15](SD/FC) -0.132 -0.133 0.265 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 2.445 2.478 4.075 iso= 2.999 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0788 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4025 0.5520 0.2305 + -2.4835 0.2194 1.2169 + -2.3190 3.0954 0.9170 +Paramagnetic contribution to J (Hz): + 1.1637 -0.6402 -0.2745 + 2.3796 0.0310 -0.9297 + 2.2586 -2.7834 -0.9351 +Fermi-contact contribution to J (Hz): + -0.1671 0.0000 0.0000 + 0.0000 -0.1671 0.0000 + 0.0000 0.0000 -0.1671 +Spin-dipolar contribution to J (Hz): + -0.0103 -0.0221 0.0217 + -0.0129 -0.0017 -0.0153 + 0.0089 0.0523 0.0324 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0369 -0.0083 -0.1056 + -0.0083 -0.2563 -0.0110 + -0.1056 -0.0110 0.2196 + +Total spin-spin coupling tensor J (Hz): + -0.3793 -0.1187 -0.1279 + -0.1252 -0.1745 0.2609 + -0.1572 0.3533 0.0668 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 1.442 0.133 -1.842 iso= -0.089 + J[14,16](PSO) -1.397 0.022 1.635 iso= 0.087 + J[14,16](FC) -0.167 -0.167 -0.167 iso= -0.167 + J[14,16](SD) 0.033 0.009 -0.022 iso= 0.007 + J[14,16](SD/FC) 0.227 -0.189 -0.038 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.139 -0.191 -0.435 iso= -0.162 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7716 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6007 -0.0166 0.0933 + -1.8196 0.9835 0.2956 + 1.0312 -2.1539 -0.2232 +Paramagnetic contribution to J (Hz): + 0.4780 -0.0022 -0.0453 + 1.7770 -0.7937 -0.4188 + -1.0133 2.0404 0.1382 +Fermi-contact contribution to J (Hz): + 0.1172 0.0000 0.0000 + 0.0000 0.1172 0.0000 + 0.0000 0.0000 0.1172 +Spin-dipolar contribution to J (Hz): + 0.0130 0.0149 -0.0291 + 0.0017 0.0256 0.0290 + -0.0225 -0.0349 -0.0195 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0153 -0.1101 0.0353 + -0.1101 -0.0076 -0.0301 + 0.0353 -0.0301 -0.0080 + +Total spin-spin coupling tensor J (Hz): + 0.0228 -0.1139 0.0541 + -0.1510 0.3250 -0.1243 + 0.0306 -0.1786 0.0047 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.010 -0.684 1.853 iso= 0.053 + J[14,17](PSO) 0.883 0.577 -1.638 iso= -0.059 + J[14,17](FC) 0.117 0.117 0.117 iso= 0.117 + J[14,17](SD) 0.027 -0.020 0.012 iso= 0.006 + J[14,17](SD/FC) -0.041 -0.045 0.086 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -0.024 -0.054 0.431 iso= 0.117 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2964 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5666 1.2295 0.1824 + -1.4026 1.0145 0.4944 + -0.0214 0.4467 -0.9751 +Paramagnetic contribution to J (Hz): + 1.4873 -1.1800 -0.1584 + 1.4160 -0.8621 -0.5043 + 0.0326 -0.4265 0.8942 +Fermi-contact contribution to J (Hz): + 0.2134 0.0000 0.0000 + 0.0000 0.2134 0.0000 + 0.0000 0.0000 0.2134 +Spin-dipolar contribution to J (Hz): + -0.0096 -0.0149 -0.0224 + -0.0011 0.0208 -0.0231 + -0.0100 -0.0254 0.0509 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0145 0.0002 -0.0019 + 0.0002 -0.0254 0.0846 + -0.0019 0.0846 0.0107 + +Total spin-spin coupling tensor J (Hz): + 0.1389 0.0348 -0.0003 + 0.0125 0.3612 0.0516 + -0.0007 0.0794 0.1940 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -1.481 -1.131 1.084 iso= -0.509 + J[14,18](PSO) 1.403 1.063 -0.946 iso= 0.506 + J[14,18](FC) 0.213 0.213 0.213 iso= 0.213 + J[14,18](SD) -0.010 0.064 0.008 iso= 0.021 + J[14,18](SD/FC) 0.009 -0.036 0.026 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 0.135 0.173 0.386 iso= 0.231 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8523 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2929 -0.7304 -0.7732 + -1.5806 -2.2757 0.4937 + -3.3325 1.3064 -1.0520 +Paramagnetic contribution to J (Hz): + 0.3921 0.5771 0.5928 + 1.4386 2.2019 -0.4079 + 3.1848 -1.2180 1.0011 +Fermi-contact contribution to J (Hz): + -0.5504 0.0000 0.0000 + 0.0000 -0.5504 0.0000 + 0.0000 0.0000 -0.5504 +Spin-dipolar contribution to J (Hz): + 0.0034 0.0319 0.0116 + 0.0025 -0.0014 0.0054 + 0.0052 0.0058 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0046 0.1309 0.0792 + 0.1309 0.0751 -0.0829 + 0.0792 -0.0829 -0.0704 + +Total spin-spin coupling tensor J (Hz): + -0.4524 0.0095 -0.0896 + -0.0085 -0.5505 0.0083 + -0.0634 0.0114 -0.6774 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 0.840 -2.285 -2.176 iso= -1.207 + J[14,19](PSO) -0.654 2.207 2.042 iso= 1.198 + J[14,19](FC) -0.550 -0.550 -0.550 iso= -0.550 + J[14,19](SD) -0.003 0.001 -0.002 iso= -0.001 + J[14,19](SD/FC) -0.061 0.078 -0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.429 -0.550 -0.702 iso= -0.560 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9267 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2874 -0.7979 -0.2774 + -1.3595 -1.2292 0.2027 + 1.4273 -0.7926 -1.5520 +Paramagnetic contribution to J (Hz): + -0.2179 0.7142 0.3131 + 1.2674 1.2221 -0.2238 + -1.4090 0.7837 1.4946 +Fermi-contact contribution to J (Hz): + 0.0034 0.0000 0.0000 + 0.0000 0.0034 0.0000 + 0.0000 0.0000 0.0034 +Spin-dipolar contribution to J (Hz): + 0.0039 0.0005 -0.0069 + -0.0109 0.0076 0.0023 + 0.0031 0.0020 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0228 0.0732 -0.0026 + 0.0732 -0.0226 0.0208 + -0.0026 0.0208 -0.0002 + +Total spin-spin coupling tensor J (Hz): + 0.0996 -0.0101 0.0262 + -0.0298 -0.0186 0.0019 + 0.0188 0.0139 -0.0473 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -1.405 -1.599 0.511 iso= -0.831 + J[14,20](PSO) 1.387 1.541 -0.430 iso= 0.833 + J[14,20](FC) 0.003 0.003 0.003 iso= 0.003 + J[14,20](SD) 0.009 0.005 0.004 iso= 0.006 + J[14,20](SD/FC) -0.011 -0.005 0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.016 -0.054 0.104 iso= 0.011 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1081 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.0793 0.2048 2.8842 + 0.1857 -4.9107 2.0389 + 2.2240 1.5593 1.7226 +Paramagnetic contribution to J (Hz): + 3.9274 -0.0774 -2.6495 + -0.0799 4.7050 -1.8231 + -1.8989 -1.2347 -1.5552 +Fermi-contact contribution to J (Hz): + 10.7916 0.0000 0.0000 + 0.0000 10.7916 0.0000 + 0.0000 0.0000 10.7916 +Spin-dipolar contribution to J (Hz): + -0.0022 -0.0621 -0.0523 + -0.0616 -0.0303 -0.0335 + -0.0387 -0.0263 -0.0578 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0690 -0.5441 -0.2751 + -0.5441 -0.2758 -0.4021 + -0.2751 -0.4021 0.3448 + +Total spin-spin coupling tensor J (Hz): + 10.5684 -0.4788 -0.0928 + -0.4998 10.2797 -0.2197 + 0.0113 -0.1039 11.2459 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.709 -4.708 1.150 iso= -2.422 + J[15,16](PSO) 3.721 4.417 -1.061 iso= 2.359 + J[15,16](FC) 10.792 10.792 10.792 iso= 10.792 + J[15,16](SD) -0.090 0.050 -0.050 iso= -0.030 + J[15,16](SD/FC) -0.816 0.371 0.445 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 9.896 10.922 11.275 iso= 10.698 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3525 0.3748 1.4652 + 1.2562 3.2675 2.5809 + -1.9246 -2.4586 0.2465 +Paramagnetic contribution to J (Hz): + -2.3855 0.1810 -1.5740 + -0.7096 -2.8048 -2.6952 + 1.8159 2.3455 -0.7730 +Fermi-contact contribution to J (Hz): + -0.4945 0.0000 0.0000 + 0.0000 -0.4945 0.0000 + 0.0000 0.0000 -0.4945 +Spin-dipolar contribution to J (Hz): + 0.0343 0.0748 -0.0264 + 0.0544 0.0928 -0.0777 + 0.0514 0.0372 0.1074 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0907 0.3735 -0.1451 + 0.3735 0.4656 -0.0827 + -0.1451 -0.0827 -0.5564 + +Total spin-spin coupling tensor J (Hz): + -0.4026 1.0041 -0.2803 + 0.9744 0.5268 -0.2746 + -0.2024 -0.1586 -1.4700 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 1.907 3.699 0.261 iso= 1.955 + J[15,17](PSO) -2.291 -2.917 -0.756 iso= -1.988 + J[15,17](FC) -0.494 -0.494 -0.494 iso= -0.494 + J[15,17](SD) -0.011 0.133 0.113 iso= 0.078 + J[15,17](SD/FC) -0.126 0.660 -0.534 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -1.015 1.080 -1.411 iso= -0.449 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7399 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3333 1.3362 1.9443 + 1.5347 -0.8539 2.5362 + 0.5977 0.7100 -1.9090 +Paramagnetic contribution to J (Hz): + 1.3022 -1.1815 -1.9070 + -1.3765 0.9194 -2.4629 + -0.6003 -0.6821 1.6666 +Fermi-contact contribution to J (Hz): + -0.0211 0.0000 0.0000 + 0.0000 -0.0211 0.0000 + 0.0000 0.0000 -0.0211 +Spin-dipolar contribution to J (Hz): + 0.0057 0.0129 -0.0509 + -0.0143 0.0083 -0.0728 + 0.0331 0.0471 0.0164 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1191 -0.2867 -0.1167 + -0.2867 -0.0647 -0.0659 + -0.1167 -0.0659 -0.0545 + +Total spin-spin coupling tensor J (Hz): + 0.0726 -0.1191 -0.1304 + -0.1429 -0.0120 -0.0654 + -0.0862 0.0092 -0.3017 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -0.752 -2.547 -0.797 iso= -1.365 + J[15,18](PSO) 0.883 2.404 0.601 iso= 1.296 + J[15,18](FC) -0.021 -0.021 -0.021 iso= -0.021 + J[15,18](SD) 0.014 0.008 0.008 iso= 0.010 + J[15,18](SD/FC) -0.204 0.335 -0.131 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -0.079 0.178 -0.340 iso= -0.080 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0765 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7441 0.1692 -2.1296 + -0.1885 -4.8825 0.5093 + -2.1655 -0.3780 3.0729 +Paramagnetic contribution to J (Hz): + 4.6030 -0.1827 1.7574 + 0.1716 4.5585 -0.4898 + 1.8051 0.4051 -2.6155 +Fermi-contact contribution to J (Hz): + 9.6142 0.0000 0.0000 + 0.0000 9.6142 0.0000 + 0.0000 0.0000 9.6142 +Spin-dipolar contribution to J (Hz): + 0.0293 0.0097 0.0507 + -0.0034 0.0618 -0.0162 + 0.0571 0.0147 0.0179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6329 0.0303 0.6761 + 0.0303 0.2118 -0.0027 + 0.6761 -0.0027 0.4209 + +Total spin-spin coupling tensor J (Hz): + 8.8694 0.0265 0.3547 + 0.0100 9.5637 0.0005 + 0.3727 0.0390 10.5104 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -3.537 -4.879 1.862 iso= -2.185 + J[15,19](PSO) 3.570 4.554 -1.579 iso= 2.182 + J[15,19](FC) 9.614 9.614 9.614 iso= 9.614 + J[15,19](SD) 0.007 0.062 0.040 iso= 0.036 + J[15,19](SD/FC) -0.863 0.212 0.650 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 8.792 9.563 10.588 iso= 9.648 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5469 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6324 -0.7006 -3.0228 + -0.9720 1.8541 1.6806 + 2.4875 -1.0925 0.2454 +Paramagnetic contribution to J (Hz): + -3.1106 0.2743 2.9535 + 0.5412 -1.9802 -1.6275 + -2.5082 1.1045 -0.5899 +Fermi-contact contribution to J (Hz): + -0.2828 0.0000 0.0000 + 0.0000 -0.2828 0.0000 + 0.0000 0.0000 -0.2828 +Spin-dipolar contribution to J (Hz): + 0.0840 -0.0736 0.0927 + -0.0213 0.0002 -0.0454 + -0.0801 0.0684 0.0462 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4451 -0.2049 0.0170 + -0.2049 -0.0010 0.0357 + 0.0170 0.0357 -0.4440 + +Total spin-spin coupling tensor J (Hz): + 0.7680 -0.7048 0.0404 + -0.6570 -0.4097 0.0434 + -0.0838 0.1161 -1.0252 + + Diagonalized JT*J matrix: + + J[15,20](DSO) 1.546 1.866 2.319 iso= 1.911 + J[15,20](PSO) -1.883 -1.799 -1.999 iso= -1.894 + J[15,20](FC) -0.283 -0.283 -0.283 iso= -0.283 + J[15,20](SD) -0.014 0.062 0.082 iso= 0.043 + J[15,20](SD/FC) -0.075 -0.110 0.185 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.707 -0.264 0.305 iso= -0.222 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4305 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6795 -0.0941 -1.1852 + -0.5895 -1.6104 1.5146 + -1.2119 0.8711 0.4816 +Paramagnetic contribution to J (Hz): + 1.6592 0.0267 1.0961 + 0.5197 1.5902 -1.4209 + 1.1315 -0.7853 -0.4315 +Fermi-contact contribution to J (Hz): + 0.0205 0.0000 0.0000 + 0.0000 0.0205 0.0000 + 0.0000 0.0000 0.0205 +Spin-dipolar contribution to J (Hz): + -0.0258 0.0257 -0.0266 + -0.0086 -0.0056 -0.0015 + 0.0282 -0.0311 0.0089 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0655 0.1075 -0.0069 + 0.1075 -0.0609 0.0158 + -0.0069 0.0158 0.1263 + +Total spin-spin coupling tensor J (Hz): + -0.0911 0.0658 -0.1226 + 0.0291 -0.0663 0.1080 + -0.0591 0.0705 0.2059 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -1.986 -1.146 0.323 iso= -0.936 + J[15,21](PSO) 1.897 1.205 -0.284 iso= 0.939 + J[15,21](FC) 0.020 0.020 0.020 iso= 0.020 + J[15,21](SD) -0.007 -0.025 0.010 iso= -0.007 + J[15,21](SD/FC) 0.044 -0.168 0.124 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) -0.032 -0.113 0.194 iso= 0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5634 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4132 -0.6379 -1.4718 + -1.2323 -0.3856 1.7437 + 0.1278 -0.1315 -0.9722 +Paramagnetic contribution to J (Hz): + 0.4437 0.5251 1.4287 + 1.1452 0.4040 -1.6900 + -0.1602 0.1661 0.9293 +Fermi-contact contribution to J (Hz): + 0.0001 0.0000 0.0000 + 0.0000 0.0001 0.0000 + 0.0000 0.0000 0.0001 +Spin-dipolar contribution to J (Hz): + -0.0081 0.0180 0.0467 + 0.0025 -0.0143 0.0076 + -0.0000 -0.0056 -0.0331 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0088 0.0109 -0.0040 + 0.0109 0.0115 0.0082 + -0.0040 0.0082 -0.0028 + +Total spin-spin coupling tensor J (Hz): + 0.0136 -0.0838 -0.0004 + -0.0736 0.0157 0.0694 + -0.0364 0.0371 -0.0787 + + Diagonalized JT*J matrix: + + J[15,22](DSO) -1.290 0.559 -1.039 iso= -0.590 + J[15,22](PSO) 1.221 -0.436 0.992 iso= 0.592 + J[15,22](FC) 0.000 0.000 0.000 iso= 0.000 + J[15,22](SD) 0.008 -0.022 -0.041 iso= -0.018 + J[15,22](SD/FC) 0.009 -0.007 -0.003 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,22](Total) -0.052 0.094 -0.091 iso= -0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8086 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1932 1.5443 -3.3938 + 0.5246 -2.3844 -1.0550 + -0.5979 -0.4658 -1.1235 +Paramagnetic contribution to J (Hz): + -0.0698 -1.4161 3.2621 + -0.4632 2.2719 1.0008 + 0.4794 0.3899 1.0412 +Fermi-contact contribution to J (Hz): + -0.4728 0.0000 0.0000 + 0.0000 -0.4728 0.0000 + 0.0000 0.0000 -0.4728 +Spin-dipolar contribution to J (Hz): + -0.0337 -0.0071 0.0085 + -0.0286 -0.0476 -0.0221 + 0.0279 0.0024 -0.0075 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0655 -0.1203 0.0744 + -0.1203 0.1663 0.0693 + 0.0744 0.0693 -0.1006 + +Total spin-spin coupling tensor J (Hz): + -0.4487 0.0008 -0.0488 + -0.0876 -0.4667 -0.0069 + -0.0161 -0.0041 -0.6632 + + Diagonalized JT*J matrix: + + J[15,23](DSO) -1.753 0.175 -1.737 iso= -1.105 + J[15,23](PSO) 1.691 -0.066 1.618 iso= 1.081 + J[15,23](FC) -0.473 -0.473 -0.473 iso= -0.473 + J[15,23](SD) -0.025 -0.060 -0.004 iso= -0.030 + J[15,23](SD/FC) 0.148 -0.075 -0.072 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,23](Total) -0.412 -0.498 -0.669 iso= -0.526 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1098 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4526 -0.4000 -0.1956 + -0.6040 -5.0850 -2.3575 + 0.4312 -1.5981 1.6872 +Paramagnetic contribution to J (Hz): + 5.0589 0.3930 -0.1748 + 0.5696 4.8870 1.8794 + -0.7275 1.2346 -2.1598 +Fermi-contact contribution to J (Hz): + 17.8229 0.0000 0.0000 + 0.0000 17.8229 0.0000 + 0.0000 0.0000 17.8229 +Spin-dipolar contribution to J (Hz): + 0.1382 0.2451 0.0630 + 0.2450 0.3086 -0.0061 + 0.0436 -0.0146 0.2329 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0170 -0.7262 0.4317 + -0.7262 -0.7730 0.5234 + 0.4317 0.5234 0.7560 + +Total spin-spin coupling tensor J (Hz): + 17.5843 -0.4881 0.1242 + -0.5156 17.1605 0.0393 + 0.1790 0.1453 18.3391 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -5.247 -5.082 1.479 iso= -2.950 + J[16,17](PSO) 5.080 4.778 -2.072 iso= 2.595 + J[16,17](FC) 17.823 17.823 17.823 iso= 17.823 + J[16,17](SD) 0.475 -0.045 0.249 iso= 0.227 + J[16,17](SD/FC) -1.320 0.431 0.890 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 16.811 17.905 18.368 iso= 17.695 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4595 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2941 1.5936 -3.9516 + 0.2647 0.8394 -5.8192 + 0.1485 -0.0083 -0.7669 +Paramagnetic contribution to J (Hz): + 0.8635 -1.3925 3.5391 + 0.0384 -0.7005 5.2237 + -0.8847 -1.0541 0.3054 +Fermi-contact contribution to J (Hz): + 10.6482 0.0000 0.0000 + 0.0000 10.6482 0.0000 + 0.0000 0.0000 10.6482 +Spin-dipolar contribution to J (Hz): + -0.0964 0.1909 -0.2710 + 0.0305 0.0179 -0.4481 + 0.2324 0.2754 0.0266 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0949 -0.1141 0.1582 + -0.1141 -0.1201 0.2561 + 0.1582 0.2561 0.0253 + +Total spin-spin coupling tensor J (Hz): + 10.2161 0.2779 -0.5254 + 0.2195 10.6849 -0.7875 + -0.3455 -0.5310 10.2386 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -3.513 -1.484 3.776 iso= -0.407 + J[16,18](PSO) 2.303 1.003 -2.837 iso= 0.156 + J[16,18](FC) 10.648 10.648 10.648 iso= 10.648 + J[16,18](SD) -0.029 -0.169 0.146 iso= -0.017 + J[16,18](SD/FC) 0.252 0.134 -0.386 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 9.661 10.132 11.346 iso= 10.380 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5573 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6750 0.7964 2.5629 + 0.5542 1.6789 0.8140 + -3.1673 -1.3926 0.1114 +Paramagnetic contribution to J (Hz): + -3.0896 -0.4376 -2.5843 + -0.2091 -1.8767 -0.8233 + 3.0909 1.3482 -0.4513 +Fermi-contact contribution to J (Hz): + -0.2778 0.0000 0.0000 + 0.0000 -0.2778 0.0000 + 0.0000 0.0000 -0.2778 +Spin-dipolar contribution to J (Hz): + 0.0890 0.0103 -0.0819 + 0.0632 -0.0103 -0.0563 + 0.0962 0.0299 0.0471 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5137 0.1686 0.0032 + 0.1686 -0.0621 -0.0447 + 0.0032 -0.0447 -0.4515 + +Total spin-spin coupling tensor J (Hz): + 0.9103 0.5376 -0.1001 + 0.5769 -0.5480 -0.1104 + 0.0229 -0.0592 -1.0222 + + Diagonalized JT*J matrix: + + J[16,19](DSO) 1.486 0.963 3.017 iso= 1.822 + J[16,19](PSO) -1.813 -1.004 -2.601 iso= -1.806 + J[16,19](FC) -0.278 -0.278 -0.278 iso= -0.278 + J[16,19](SD) -0.013 0.061 0.078 iso= 0.042 + J[16,19](SD/FC) -0.104 -0.145 0.249 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) -0.721 -0.404 0.465 iso= -0.220 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3187 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7033 0.2500 2.0536 + -0.4014 -2.3722 -0.3378 + 2.0673 0.1278 -0.3005 +Paramagnetic contribution to J (Hz): + 0.7879 -0.2692 -1.9473 + 0.4022 2.2588 0.3388 + -1.9622 -0.1395 0.3023 +Fermi-contact contribution to J (Hz): + 0.0373 0.0000 0.0000 + 0.0000 0.0373 0.0000 + 0.0000 0.0000 0.0373 +Spin-dipolar contribution to J (Hz): + -0.0300 0.0082 -0.0225 + -0.0086 -0.0343 -0.0020 + -0.0214 0.0033 -0.0167 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2020 0.0140 -0.0431 + 0.0140 0.0983 0.0020 + -0.0431 0.0020 0.1038 + +Total spin-spin coupling tensor J (Hz): + -0.1103 0.0030 0.0407 + 0.0062 -0.0122 0.0010 + 0.0406 -0.0065 0.1261 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -2.373 -1.390 0.387 iso= -1.125 + J[16,20](PSO) 2.259 1.436 -0.347 iso= 1.116 + J[16,20](FC) 0.037 0.037 0.037 iso= 0.037 + J[16,20](SD) -0.034 -0.022 -0.025 iso= -0.027 + J[16,20](SD/FC) 0.099 -0.179 0.080 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) -0.012 -0.117 0.133 iso= 0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7540 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4695 0.0019 1.3933 + -0.8951 0.4385 -0.6903 + -1.7317 0.2789 -0.1063 +Paramagnetic contribution to J (Hz): + -1.2887 -0.1062 -1.4372 + 0.7808 -0.5212 0.6916 + 1.6852 -0.2672 -0.0015 +Fermi-contact contribution to J (Hz): + 0.0892 0.0000 0.0000 + 0.0000 0.0892 0.0000 + 0.0000 0.0000 0.0892 +Spin-dipolar contribution to J (Hz): + 0.0171 -0.0172 0.0099 + -0.0143 0.0032 0.0190 + 0.0160 0.0026 0.0225 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0626 -0.0136 0.0050 + -0.0136 -0.0156 -0.0016 + 0.0050 -0.0016 -0.0470 + +Total spin-spin coupling tensor J (Hz): + 0.3496 -0.1351 -0.0291 + -0.1422 -0.0060 0.0187 + -0.0256 0.0127 -0.0431 + + Diagonalized JT*J matrix: + + J[16,21](DSO) -0.234 0.397 1.639 iso= 0.601 + J[16,21](PSO) 0.112 -0.510 -1.414 iso= -0.604 + J[16,21](FC) 0.089 0.089 0.089 iso= 0.089 + J[16,21](SD) 0.029 -0.010 0.024 iso= 0.014 + J[16,21](SD/FC) -0.038 -0.024 0.062 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) -0.042 -0.057 0.399 iso= 0.100 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8709 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0639 -0.2197 1.2675 + -1.4606 -1.0437 -0.8750 + 0.4000 -0.1487 -1.0598 +Paramagnetic contribution to J (Hz): + 0.0002 0.1639 -1.2473 + 1.3917 1.0086 0.8525 + -0.3752 0.1351 1.0061 +Fermi-contact contribution to J (Hz): + 0.0308 0.0000 0.0000 + 0.0000 0.0308 0.0000 + 0.0000 0.0000 0.0308 +Spin-dipolar contribution to J (Hz): + -0.0057 -0.0043 -0.0186 + -0.0020 -0.0094 0.0109 + 0.0064 -0.0042 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0836 0.0359 0.0260 + 0.0359 0.0255 -0.0156 + 0.0260 -0.0156 0.0581 + +Total spin-spin coupling tensor J (Hz): + 0.0056 -0.0242 0.0275 + -0.0350 0.0117 -0.0272 + 0.0572 -0.0334 0.0363 + + Diagonalized JT*J matrix: + + J[16,22](DSO) -1.543 -1.424 0.927 iso= -0.680 + J[16,22](PSO) 1.487 1.381 -0.854 iso= 0.672 + J[16,22](FC) 0.031 0.031 0.031 iso= 0.031 + J[16,22](SD) -0.000 -0.005 -0.009 iso= -0.005 + J[16,22](SD/FC) 0.017 -0.004 -0.013 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.008 -0.021 0.083 iso= 0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.5189 0.4791 7.9266 + 2.1857 -6.2478 8.8808 + 2.5976 1.2665 1.0065 +Paramagnetic contribution to J (Hz): + 4.2197 0.3619 -6.4097 + -1.1114 6.1557 -7.6220 + -1.8064 -1.0469 0.5924 +Fermi-contact contribution to J (Hz): + 2.9946 0.0000 0.0000 + 0.0000 2.9946 0.0000 + 0.0000 0.0000 2.9946 +Spin-dipolar contribution to J (Hz): + 0.0899 0.1786 0.6165 + 0.5510 0.4064 0.6541 + -0.5341 -0.9982 0.5353 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.7194 -2.4786 -0.5272 + -2.4786 -0.2902 0.8657 + -0.5272 0.8657 -1.4291 + +Total spin-spin coupling tensor J (Hz): + 4.5047 -1.4589 1.6061 + -0.8533 3.0188 2.7785 + -0.2702 0.0871 3.6995 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -8.447 -5.636 4.323 iso= -3.253 + J[17,18](PSO) 8.470 4.702 -2.204 iso= 3.656 + J[17,18](FC) 2.995 2.995 2.995 iso= 2.995 + J[17,18](SD) 0.712 -0.120 0.439 iso= 0.344 + J[17,18](SD/FC) -2.185 3.161 -0.976 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 1.544 5.102 4.577 iso= 3.741 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6380 0.6042 -1.2864 + 0.0993 -1.6631 -0.7841 + -1.3170 -1.4390 0.4563 +Paramagnetic contribution to J (Hz): + 1.6277 -0.5350 1.2004 + -0.0359 1.6306 0.7056 + 1.2205 1.3536 -0.4058 +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): + -0.0288 0.0114 0.0296 + -0.0225 -0.0045 0.0277 + -0.0261 0.0066 0.0066 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0806 -0.1024 -0.0164 + -0.1024 -0.0528 -0.0146 + -0.0164 -0.0146 0.1334 + +Total spin-spin coupling tensor J (Hz): + -0.1092 -0.0218 -0.0729 + -0.0614 -0.0791 -0.0653 + -0.1390 -0.0933 0.2011 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -1.987 -2.174 1.316 iso= -0.948 + J[17,19](PSO) 1.900 2.100 -1.148 iso= 0.951 + J[17,19](FC) 0.011 0.011 0.011 iso= 0.011 + J[17,19](SD) -0.005 -0.002 -0.020 iso= -0.009 + J[17,19](SD/FC) 0.030 -0.044 0.014 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) -0.051 -0.109 0.173 iso= 0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7373 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.5633 0.8238 -1.7476 + -0.1055 0.3816 -0.1327 + 1.4549 0.5652 -0.0703 +Paramagnetic contribution to J (Hz): + -1.3638 -0.7328 1.7001 + 0.1864 -0.4827 0.1245 + -1.4986 -0.5626 -0.0385 +Fermi-contact contribution to J (Hz): + 0.0917 0.0000 0.0000 + 0.0000 0.0917 0.0000 + 0.0000 0.0000 0.0917 +Spin-dipolar contribution to J (Hz): + 0.0204 0.0125 0.0165 + 0.0166 0.0005 -0.0044 + 0.0080 -0.0196 0.0225 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0658 0.0081 0.0058 + 0.0081 -0.0170 0.0018 + 0.0058 0.0018 -0.0488 + +Total spin-spin coupling tensor J (Hz): + 0.3774 0.1117 -0.0252 + 0.1056 -0.0259 -0.0108 + -0.0298 -0.0152 -0.0435 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -0.201 0.408 1.668 iso= 0.625 + J[17,20](PSO) 0.079 -0.522 -1.441 iso= -0.628 + J[17,20](FC) 0.092 0.092 0.092 iso= 0.092 + J[17,20](SD) 0.029 -0.011 0.025 iso= 0.014 + J[17,20](SD/FC) -0.041 -0.023 0.063 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.042 -0.056 0.407 iso= 0.103 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9268 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8054 0.3397 -1.0911 + -0.3695 -1.2585 0.3652 + -1.1230 -0.2868 0.4551 +Paramagnetic contribution to J (Hz): + 0.8459 -0.3446 1.0140 + 0.3657 1.1962 -0.3664 + 1.0461 0.2945 -0.4286 +Fermi-contact contribution to J (Hz): + -0.0037 0.0000 0.0000 + 0.0000 -0.0037 0.0000 + 0.0000 0.0000 -0.0037 +Spin-dipolar contribution to J (Hz): + 0.0107 0.0059 -0.0103 + -0.0048 0.0223 -0.0041 + -0.0097 0.0050 -0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0667 0.0039 0.0051 + 0.0039 0.0238 -0.0002 + 0.0051 -0.0002 0.0428 + +Total spin-spin coupling tensor J (Hz): + -0.0191 0.0050 -0.0822 + -0.0047 -0.0198 -0.0055 + -0.0815 0.0124 0.0606 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -1.254 -1.444 1.089 iso= -0.536 + J[17,21](PSO) 1.193 1.411 -0.990 iso= 0.538 + J[17,21](FC) -0.004 -0.004 -0.004 iso= -0.004 + J[17,21](SD) 0.022 -0.003 0.008 iso= 0.009 + J[17,21](SD/FC) 0.023 -0.031 0.008 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.020 -0.070 0.111 iso= 0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8455 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3919 0.2420 -1.3477 + -1.0097 -0.6290 0.7884 + 0.1695 -0.0621 -0.2845 +Paramagnetic contribution to J (Hz): + -0.3100 -0.2728 1.2927 + 0.9774 0.5739 -0.7747 + -0.2206 0.0750 0.2582 +Fermi-contact contribution to J (Hz): + -0.0163 0.0000 0.0000 + 0.0000 -0.0163 0.0000 + 0.0000 0.0000 -0.0163 +Spin-dipolar contribution to J (Hz): + 0.0087 0.0055 -0.0060 + 0.0057 0.0059 0.0093 + -0.0027 0.0007 0.0112 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0127 -0.0109 0.0010 + -0.0109 0.0136 0.0092 + 0.0010 0.0092 -0.0009 + +Total spin-spin coupling tensor J (Hz): + 0.0615 -0.0361 -0.0600 + -0.0375 -0.0519 0.0322 + -0.0528 0.0227 -0.0323 + + Diagonalized JT*J matrix: + + J[17,22](DSO) -0.571 -0.821 0.870 iso= -0.174 + J[17,22](PSO) 0.522 0.766 -0.765 iso= 0.174 + J[17,22](FC) -0.016 -0.016 -0.016 iso= -0.016 + J[17,22](SD) 0.013 0.001 0.013 iso= 0.009 + J[17,22](SD/FC) 0.001 0.004 -0.004 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) -0.052 -0.067 0.097 iso= -0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5617 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2596 1.2237 0.1414 + 0.6377 -0.5549 0.1031 + -1.6317 -1.6146 -1.0075 +Paramagnetic contribution to J (Hz): + 0.3059 -1.1381 -0.1756 + -0.5307 0.5561 -0.1342 + 1.5835 1.5655 0.9647 +Fermi-contact contribution to J (Hz): + 0.0132 0.0000 0.0000 + 0.0000 0.0132 0.0000 + 0.0000 0.0000 0.0132 +Spin-dipolar contribution to J (Hz): + -0.0106 -0.0032 -0.0003 + -0.0187 -0.0118 0.0056 + 0.0465 -0.0141 -0.0313 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0030 -0.0038 -0.0069 + -0.0038 0.0106 -0.0069 + -0.0069 -0.0069 -0.0075 + +Total spin-spin coupling tensor J (Hz): + 0.0458 0.0786 -0.0414 + 0.0844 0.0131 -0.0324 + -0.0085 -0.0701 -0.0684 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -1.326 -1.409 0.912 iso= -0.607 + J[18,19](PSO) 1.262 1.340 -0.776 iso= 0.609 + J[18,19](FC) 0.013 0.013 0.013 iso= 0.013 + J[18,19](SD) 0.009 -0.034 -0.029 iso= -0.018 + J[18,19](SD/FC) -0.001 -0.003 0.004 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -0.042 -0.092 0.125 iso= -0.003 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8643 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2087 1.3519 0.4208 + 0.1048 -1.1936 0.1052 + 1.3423 0.7524 -1.0522 +Paramagnetic contribution to J (Hz): + -0.1343 -1.2931 -0.3943 + -0.0583 1.1474 -0.0937 + -1.3201 -0.7317 0.9981 +Fermi-contact contribution to J (Hz): + 0.0361 0.0000 0.0000 + 0.0000 0.0361 0.0000 + 0.0000 0.0000 0.0361 +Spin-dipolar contribution to J (Hz): + -0.0056 0.0009 0.0067 + 0.0044 -0.0102 0.0036 + -0.0198 -0.0092 0.0009 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0905 -0.0268 0.0272 + -0.0268 0.0318 0.0129 + 0.0272 0.0129 0.0586 + +Total spin-spin coupling tensor J (Hz): + 0.0144 0.0329 0.0604 + 0.0240 0.0116 0.0280 + 0.0296 0.0243 0.0416 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.499 -0.740 0.202 iso= -0.679 + J[18,20](PSO) 1.442 0.761 -0.192 iso= 0.670 + J[18,20](FC) 0.036 0.036 0.036 iso= 0.036 + J[18,20](SD) -0.004 -0.003 -0.007 iso= -0.005 + J[18,20](SD/FC) 0.023 -0.071 0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -0.003 -0.017 0.088 iso= 0.023 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8583 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4443 0.9089 0.1767 + -0.3251 -0.6935 0.0388 + -1.4147 -0.6685 -0.3025 +Paramagnetic contribution to J (Hz): + -0.3585 -0.8892 -0.2282 + 0.3434 0.6342 -0.0473 + 1.3590 0.6597 0.2764 +Fermi-contact contribution to J (Hz): + -0.0148 0.0000 0.0000 + 0.0000 -0.0148 0.0000 + 0.0000 0.0000 -0.0148 +Spin-dipolar contribution to J (Hz): + 0.0076 -0.0060 -0.0027 + -0.0055 0.0068 -0.0006 + -0.0070 -0.0088 0.0112 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0111 0.0127 0.0008 + 0.0127 0.0116 -0.0091 + 0.0008 -0.0091 -0.0005 + +Total spin-spin coupling tensor J (Hz): + 0.0674 0.0264 -0.0535 + 0.0255 -0.0557 -0.0183 + -0.0618 -0.0267 -0.0303 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -0.548 -0.830 0.827 iso= -0.184 + J[18,21](PSO) 0.497 0.778 -0.723 iso= 0.184 + J[18,21](FC) -0.015 -0.015 -0.015 iso= -0.015 + J[18,21](SD) 0.013 0.005 0.008 iso= 0.009 + J[18,21](SD/FC) 0.003 -0.003 -0.000 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.050 -0.066 0.097 iso= -0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1030 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.1860 -0.2609 2.6760 + -0.2311 -4.8751 -2.3225 + 2.0496 -1.7979 1.7281 +Paramagnetic contribution to J (Hz): + 4.0157 0.1325 -2.4624 + 0.1261 4.6860 2.0929 + -1.7536 1.4468 -1.5367 +Fermi-contact contribution to J (Hz): + 10.9436 0.0000 0.0000 + 0.0000 10.9436 0.0000 + 0.0000 0.0000 10.9436 +Spin-dipolar contribution to J (Hz): + 0.0123 0.0560 -0.0418 + 0.0606 -0.0362 0.0366 + -0.0343 0.0296 -0.0548 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0036 0.5305 -0.2234 + 0.5305 -0.3275 0.4062 + -0.2234 0.4062 0.3311 + +Total spin-spin coupling tensor J (Hz): + 10.7820 0.4581 -0.0516 + 0.4860 10.3908 0.2132 + 0.0383 0.0848 11.4113 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -3.843 -4.688 1.198 iso= -2.444 + J[19,20](PSO) 3.839 4.403 -1.077 iso= 2.388 + J[19,20](FC) 10.944 10.944 10.944 iso= 10.944 + J[19,20](SD) -0.084 0.052 -0.047 iso= -0.026 + J[19,20](SD/FC) -0.792 0.369 0.423 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 10.063 11.080 11.441 iso= 10.861 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4248 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2166 -0.3199 1.2521 + -1.1440 3.4504 -2.7070 + -1.7219 2.6375 0.1957 +Paramagnetic contribution to J (Hz): + -2.3374 -0.1907 -1.3482 + 0.6352 -2.8929 2.8270 + 1.6193 -2.5107 -0.7297 +Fermi-contact contribution to J (Hz): + -0.4950 0.0000 0.0000 + 0.0000 -0.4950 0.0000 + 0.0000 0.0000 -0.4950 +Spin-dipolar contribution to J (Hz): + 0.0208 -0.0705 -0.0241 + -0.0494 0.1035 0.0812 + 0.0482 -0.0437 0.1074 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0224 -0.3888 -0.1446 + -0.3888 0.5834 0.1149 + -0.1446 0.1149 -0.6058 + +Total spin-spin coupling tensor J (Hz): + -0.5726 -0.9699 -0.2648 + -0.9470 0.7495 0.3162 + -0.1990 0.1981 -1.5274 + + Diagonalized JT*J matrix: + + J[19,21](DSO) 1.912 3.723 0.228 iso= 1.954 + J[19,21](PSO) -2.301 -2.938 -0.721 iso= -1.987 + J[19,21](FC) -0.495 -0.495 -0.495 iso= -0.495 + J[19,21](SD) -0.014 0.132 0.113 iso= 0.077 + J[19,21](SD/FC) -0.164 0.732 -0.568 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) -1.062 1.154 -1.443 iso= -0.450 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7234 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6307 -1.2834 1.7229 + -1.4701 -0.5890 -2.7333 + 0.5348 -0.7849 -1.9574 +Paramagnetic contribution to J (Hz): + 1.5754 1.1365 -1.6907 + 1.3181 0.6854 2.6525 + -0.5379 0.7547 1.7142 +Fermi-contact contribution to J (Hz): + 0.0617 0.0000 0.0000 + 0.0000 0.0617 0.0000 + 0.0000 0.0000 0.0617 +Spin-dipolar contribution to J (Hz): + 0.0066 -0.0118 -0.0449 + 0.0158 0.0096 0.0808 + 0.0303 -0.0529 0.0162 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1718 0.2559 -0.1166 + 0.2559 -0.0948 0.0672 + -0.1166 0.0672 -0.0770 + +Total spin-spin coupling tensor J (Hz): + 0.1847 0.0973 -0.1294 + 0.1197 0.0730 0.0673 + -0.0895 -0.0159 -0.2424 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -0.017 -2.583 -1.577 iso= -1.392 + J[19,22](PSO) 0.193 2.436 1.347 iso= 1.325 + J[19,22](FC) 0.062 0.062 0.062 iso= 0.062 + J[19,22](SD) 0.010 0.009 0.013 iso= 0.011 + J[19,22](SD/FC) -0.229 0.330 -0.101 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) 0.018 0.254 -0.256 iso= 0.005 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6594 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2676 3.1810 5.6629 + 1.0450 -1.5094 2.4191 + 0.1732 -0.1146 -1.2166 +Paramagnetic contribution to J (Hz): + -1.0023 -2.7341 -5.3329 + -0.6313 1.4800 -2.1421 + 0.1589 0.3403 1.0438 +Fermi-contact contribution to J (Hz): + 2.0977 0.0000 0.0000 + 0.0000 2.0977 0.0000 + 0.0000 0.0000 2.0977 +Spin-dipolar contribution to J (Hz): + 0.0329 0.1231 0.0771 + -0.0023 0.0336 0.0378 + -0.1181 0.0624 0.0512 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6144 -0.2683 0.1227 + -0.2683 -0.6583 -0.3216 + 0.1227 -0.3216 0.0439 + +Total spin-spin coupling tensor J (Hz): + 3.0103 0.3017 0.5298 + 0.1431 1.4435 -0.0068 + 0.3367 -0.0334 2.0201 + + Diagonalized JT*J matrix: + + J[19,23](DSO) -2.032 -2.881 3.454 iso= -0.486 + J[19,23](PSO) 1.901 2.524 -2.904 iso= 0.507 + J[19,23](FC) 2.098 2.098 2.098 iso= 2.098 + J[19,23](SD) 0.027 0.050 0.041 iso= 0.039 + J[19,23](SD/FC) -0.594 0.088 0.506 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) 1.401 1.878 3.195 iso= 2.158 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1116 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3700 0.4125 -0.0295 + 0.6119 -5.1960 2.3057 + 0.5388 1.5209 1.7058 +Paramagnetic contribution to J (Hz): + 4.9873 -0.3889 -0.2917 + -0.5644 4.9884 -1.8101 + -0.7973 -1.1291 -2.1725 +Fermi-contact contribution to J (Hz): + 17.8287 0.0000 0.0000 + 0.0000 17.8287 0.0000 + 0.0000 0.0000 17.8287 +Spin-dipolar contribution to J (Hz): + 0.0928 -0.2256 0.0559 + -0.2264 0.3508 0.0006 + 0.0454 0.0069 0.2355 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1332 0.6468 0.3682 + 0.6468 -0.8820 -0.5595 + 0.3682 -0.5595 0.7489 + +Total spin-spin coupling tensor J (Hz): + 17.6720 0.4448 0.1028 + 0.4679 17.0899 -0.0632 + 0.1551 -0.1607 18.3464 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -5.261 -5.075 1.476 iso= -2.953 + J[20,21](PSO) 5.091 4.772 -2.060 iso= 2.601 + J[20,21](FC) 17.829 17.829 17.829 iso= 17.829 + J[20,21](SD) 0.475 -0.046 0.250 iso= 0.226 + J[20,21](SD/FC) -1.311 0.435 0.876 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 16.823 17.915 18.371 iso= 17.703 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4474 -1.3691 -3.4107 + -0.0903 0.9458 6.1440 + 0.1505 -0.0059 -0.7629 +Paramagnetic contribution to J (Hz): + 0.9856 1.2162 3.0546 + -0.1615 -0.7685 -5.5195 + -0.7836 1.1302 0.3096 +Fermi-contact contribution to J (Hz): + 10.4890 0.0000 0.0000 + 0.0000 10.4890 0.0000 + 0.0000 0.0000 10.4890 +Spin-dipolar contribution to J (Hz): + -0.1160 -0.1702 -0.2298 + -0.0206 0.0327 0.4693 + 0.2072 -0.2964 0.0194 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1037 0.1073 0.1364 + 0.1073 -0.1381 -0.2736 + 0.1364 -0.2736 0.0344 + +Total spin-spin coupling tensor J (Hz): + 10.0149 -0.2158 -0.4496 + -0.1651 10.5609 0.8202 + -0.2895 0.5543 10.0894 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -3.517 -1.502 3.754 iso= -0.422 + J[20,22](PSO) 2.319 1.022 -2.814 iso= 0.176 + J[20,22](FC) 10.489 10.489 10.489 iso= 10.489 + J[20,22](SD) -0.035 -0.167 0.138 iso= -0.021 + J[20,22](SD/FC) 0.255 0.139 -0.395 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 9.512 9.981 11.172 iso= 10.222 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0127 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9228 2.7988 -2.6530 + -0.3644 0.3454 -2.9671 + 0.0869 -0.9837 0.8360 +Paramagnetic contribution to J (Hz): + 0.7484 -2.6279 2.5429 + 0.5281 -0.0901 2.6738 + -0.1831 0.6900 -0.8851 +Fermi-contact contribution to J (Hz): + -0.1628 0.0000 0.0000 + 0.0000 -0.1628 0.0000 + 0.0000 0.0000 -0.1628 +Spin-dipolar contribution to J (Hz): + 0.0204 0.0203 -0.0057 + 0.0248 0.0246 -0.0380 + 0.0245 -0.0255 0.0243 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0622 -0.0252 -0.1434 + -0.0252 -0.2525 0.0498 + -0.1434 0.0498 0.1903 + +Total spin-spin coupling tensor J (Hz): + -0.2546 0.1659 -0.2592 + 0.1634 -0.1353 -0.2814 + -0.2151 -0.2694 0.0027 + + Diagonalized JT*J matrix: + + J[20,23](DSO) 1.001 0.055 -0.797 iso= 0.086 + J[20,23](PSO) -0.679 -0.204 0.656 iso= -0.076 + J[20,23](FC) -0.163 -0.163 -0.163 iso= -0.163 + J[20,23](SD) 0.038 -0.004 0.035 iso= 0.023 + J[20,23](SD/FC) -0.238 0.256 -0.018 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) -0.041 -0.060 -0.286 iso= -0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.8538 -0.6569 7.0436 + -2.2653 -5.9098 -9.6339 + 2.4125 -1.5595 0.9853 +Paramagnetic contribution to J (Hz): + 4.3667 -0.1565 -5.6696 + 1.2304 6.0015 8.2228 + -1.6693 1.2529 0.6126 +Fermi-contact contribution to J (Hz): + 2.9621 0.0000 0.0000 + 0.0000 2.9621 0.0000 + 0.0000 0.0000 2.9621 +Spin-dipolar contribution to J (Hz): + 0.0252 -0.1547 0.5495 + -0.5073 0.4666 -0.7111 + -0.4485 1.0403 0.5367 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.1579 2.2681 -0.5586 + 2.2681 -0.7070 -0.7909 + -0.5586 -0.7909 -1.4508 + +Total spin-spin coupling tensor J (Hz): + 4.6581 1.3000 1.3649 + 0.7259 2.8135 -2.9130 + -0.2640 -0.0573 3.6458 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -8.436 -5.104 3.762 iso= -3.259 + J[21,22](PSO) 8.461 4.334 -1.815 iso= 3.660 + J[21,22](FC) 2.962 2.962 2.962 iso= 2.962 + J[21,22](SD) 0.711 -0.090 0.408 iso= 0.343 + J[21,22](SD/FC) -2.184 2.938 -0.754 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) 1.514 5.039 4.564 iso= 3.706 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8344 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6069 1.9267 1.3097 + 0.1252 0.5963 2.0192 + 0.0790 -0.1314 -0.2555 +Paramagnetic contribution to J (Hz): + 0.5082 -1.8589 -1.2822 + -0.0667 -0.4307 -1.9054 + -0.0214 0.2578 0.1903 +Fermi-contact contribution to J (Hz): + 0.0429 0.0000 0.0000 + 0.0000 0.0429 0.0000 + 0.0000 0.0000 0.0429 +Spin-dipolar contribution to J (Hz): + 0.0231 0.0058 -0.0204 + -0.0167 0.0324 0.0359 + -0.0266 -0.0134 -0.0221 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0436 0.0965 0.0430 + 0.0965 -0.0527 0.0149 + 0.0430 0.0149 0.0091 + +Total spin-spin coupling tensor J (Hz): + 0.0109 0.1702 0.0502 + 0.1384 0.1882 0.1646 + 0.0741 0.1279 -0.0354 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -1.233 -0.842 1.809 iso= -0.089 + J[21,23](PSO) 1.126 0.733 -1.591 iso= 0.089 + J[21,23](FC) 0.043 0.043 0.043 iso= 0.043 + J[21,23](SD) 0.038 -0.021 0.017 iso= 0.011 + J[21,23](SD/FC) -0.042 -0.023 0.065 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) -0.069 -0.110 0.342 iso= 0.055 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2918 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5305 1.6920 -0.0245 + -0.9857 1.0029 -0.4310 + 0.0703 -0.3019 -0.9909 +Paramagnetic contribution to J (Hz): + 1.4499 -1.6822 0.0345 + 0.9750 -0.8476 0.4129 + -0.0554 0.3173 0.9173 +Fermi-contact contribution to J (Hz): + 0.1001 0.0000 0.0000 + 0.0000 0.1001 0.0000 + 0.0000 0.0000 0.1001 +Spin-dipolar contribution to J (Hz): + -0.0027 0.0004 -0.0128 + 0.0156 0.0249 0.0309 + -0.0263 0.0095 0.0457 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0110 0.0075 -0.0134 + 0.0075 -0.0196 -0.0753 + -0.0134 -0.0753 0.0086 + +Total spin-spin coupling tensor J (Hz): + 0.0278 0.0177 -0.0161 + 0.0123 0.2607 -0.0624 + -0.0247 -0.0503 0.0808 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -1.409 -1.179 1.069 iso= -0.506 + J[22,23](PSO) 1.339 1.116 -0.935 iso= 0.507 + J[22,23](FC) 0.100 0.100 0.100 iso= 0.100 + J[22,23](SD) -0.008 0.059 0.017 iso= 0.023 + J[22,23](SD/FC) -0.001 -0.026 0.027 iso= -0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 0.021 0.070 0.278 iso= 0.123 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 6.013 2.175 -0.567 1.131 0.063 + 11 H 6.013 0.000 -18.782 5.574 1.475 -0.156 + 12 H 2.175 -18.782 0.000 12.335 6.060 -0.312 + 13 H -0.567 5.574 12.335 0.000 -12.663 12.870 + 14 H 1.131 1.475 6.060 -12.663 0.000 2.999 + 15 H 0.063 -0.156 -0.312 12.870 2.999 0.000 + 16 H 0.000 0.031 0.052 -0.208 -0.162 10.698 + 17 H 0.000 0.000 0.017 0.081 0.117 -0.449 + 18 H 0.000 0.000 0.000 0.042 0.231 -0.080 + 19 H -2.902 3.299 5.837 -0.275 -0.560 9.648 + 20 H 0.099 0.000 -0.123 0.181 0.011 -0.222 + 21 H 0.000 0.000 0.000 0.000 0.000 0.016 + 22 H 0.000 0.000 0.000 0.000 0.000 -0.016 + 23 H 10.312 -1.762 -3.273 0.074 0.000 -0.526 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 -2.902 0.099 0.000 + 11 H 0.031 0.000 0.000 3.299 0.000 0.000 + 12 H 0.052 0.017 0.000 5.837 -0.123 0.000 + 13 H -0.208 0.081 0.042 -0.275 0.181 0.000 + 14 H -0.162 0.117 0.231 -0.560 0.011 0.000 + 15 H 10.698 -0.449 -0.080 9.648 -0.222 0.016 + 16 H 0.000 17.695 10.380 -0.220 0.001 0.100 + 17 H 17.695 0.000 3.741 0.004 0.103 0.007 + 18 H 10.380 3.741 0.000 -0.003 0.023 -0.006 + 19 H -0.220 0.004 -0.003 0.000 10.861 -0.450 + 20 H 0.001 0.103 0.023 10.861 0.000 17.703 + 21 H 0.100 0.007 -0.006 -0.450 17.703 0.000 + 22 H 0.018 -0.008 0.000 0.005 10.222 3.706 + 23 H 0.000 0.000 0.000 2.158 -0.129 0.055 + 22 H 23 H + 10 H 0.000 10.312 + 11 H 0.000 -1.762 + 12 H 0.000 -3.273 + 13 H 0.000 0.074 + 14 H 0.000 0.000 + 15 H -0.016 -0.526 + 16 H 0.018 0.000 + 17 H -0.008 0.000 + 18 H 0.000 0.000 + 19 H 0.005 2.158 + 20 H 10.222 -0.129 + 21 H 3.706 0.055 + 22 H 0.000 0.123 + 23 H 0.123 0.000 + +NMR spin-spin coupling calculation done in 10.1 sec + +Maximum memory used throughout the entire PROP-calculation: 222.7 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 ... 284.886 sec (= 4.748 min) +Startup calculation ... 7.732 sec (= 0.129 min) 2.7 % +SCF iterations ... 94.310 sec (= 1.572 min) 33.1 % +Property integrals ... 10.431 sec (= 0.174 min) 3.7 % +SCF Response ... 161.270 sec (= 2.688 min) 56.6 % +Property calculations ... 11.143 sec (= 0.186 min) 3.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 45 seconds 677 msec