From 4246450560221dc1b2186d2be8359e8b03800355 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:10:05 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,8}" hochladen --- Butadien/p_{0,8}/orca_nmr.out | 3193 ++++++++++ Butadien/p_{0,8}/orca_opt.out | 9963 ++++++++++++++++++++++++++++++++ Butadien/p_{0,8}/orca_sscc.out | 5478 ++++++++++++++++++ 3 files changed, 18634 insertions(+) create mode 100644 Butadien/p_{0,8}/orca_nmr.out create mode 100644 Butadien/p_{0,8}/orca_opt.out create mode 100644 Butadien/p_{0,8}/orca_sscc.out diff --git a/Butadien/p_{0,8}/orca_nmr.out b/Butadien/p_{0,8}/orca_nmr.out new file mode 100644 index 0000000..1161e59 --- /dev/null +++ b/Butadien/p_{0,8}/orca_nmr.out @@ -0,0 +1,3193 @@ + + ***************** + * 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 13:01:47 2026 + * Host name: algochem-pc1 + * Process ID: 41482 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} + *********************************** + + + +*************************************** +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 2.624571 0.798448 -0.178190 + C 1.983769 -0.195257 0.461494 + C 0.532733 -0.591080 0.338001 + C 0.447635 -1.963595 -0.373672 + C -0.960298 -2.387293 -0.685828 + C -2.005204 -1.538924 -0.638636 + C -1.863510 -0.081564 -0.298926 + C -0.402917 0.433488 -0.344901 + C -0.350714 1.802248 0.285190 + C -0.379182 2.968514 -0.381652 + H 3.705045 0.955948 -0.034310 + H 2.105768 1.498465 -0.849792 + H 2.574552 -0.855532 1.124539 + H 0.140098 -0.743090 1.372457 + H 0.947860 -2.736694 0.250457 + H 1.047975 -1.923933 -1.312841 + H -1.124269 -3.442078 -0.965109 + H -3.020748 -1.910520 -0.858426 + H -2.483136 0.536619 -0.983875 + H -2.292033 0.109092 0.714067 + H -0.107143 0.517595 -1.415329 + H -0.344881 1.815440 1.391960 + H -0.385507 2.997841 -1.484856 + H -0.390463 3.935866 0.143974 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730 + 1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097 + 2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729 + 3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138 + 4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027 + 5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847 + 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 + 7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768 + 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931 + 9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218 + 10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837 + 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874 + 12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071 + 13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568 + 14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295 + 15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910 + 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792 + 17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190 + 18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254 + 19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391 + 20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584 + 21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423 + 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 + 23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344348336587 0.00000000 0.00000000 + C 2 1 0 1.509116245249 127.82535509 0.00000000 + C 3 2 1 1.548391925114 108.84146228 110.73375783 + C 4 3 2 1.503075745273 113.37840412 186.32334542 + C 5 4 3 1.346768574723 122.81336250 14.50002751 + C 6 5 4 1.503122830422 123.06107134 1.35582192 + C 3 2 1 1.546459068559 116.36613541 345.06227705 + C 8 3 2 1.507728012305 113.32632899 305.81582009 + C 9 8 3 1.343750372184 125.43648907 140.51123007 + H 1 2 3 1.101331816065 120.74251019 182.89256932 + H 1 2 3 1.100104358460 122.41498834 3.93561042 + H 2 1 3 1.106623829826 118.14210660 176.35772405 + H 3 2 1 1.116856525817 107.33322803 225.74432366 + H 4 3 2 1.112404657967 109.47827507 63.09980047 + H 4 3 2 1.115356266134 109.02097627 309.01087683 + H 5 4 3 1.103383778215 117.46704602 194.39821333 + H 6 5 4 1.103503895440 119.66415099 181.21864168 + H 7 6 5 1.111414294476 110.33093491 136.68403144 + H 7 6 5 1.116304837360 109.54166913 251.18366027 + H 8 3 2 1.113720049972 108.28716081 66.74686999 + H 9 8 3 1.106863986971 115.39614887 316.99878060 + H 10 9 8 1.103611863007 121.28236944 356.34546070 + H 10 9 8 1.100990392665 121.72681805 176.75909750 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540450184743 0.00000000 0.00000000 + C 2 1 0 2.851816407772 127.82535509 0.00000000 + C 3 2 1 2.926036686440 108.84146228 110.73375783 + C 4 3 2 2.840401517106 113.37840412 186.32334542 + C 5 4 3 2.545023771998 122.81336250 14.50002751 + C 6 5 4 2.840490495142 123.06107134 1.35582192 + C 3 2 1 2.922384116895 116.36613541 345.06227705 + C 8 3 2 2.849193027698 113.32632899 305.81582009 + C 9 8 3 2.539320195782 125.43648907 140.51123007 + H 1 2 3 2.081215514936 120.74251019 182.89256932 + H 1 2 3 2.078895956222 122.41498834 3.93561042 + H 2 1 3 2.091215971642 118.14210660 176.35772405 + H 3 2 1 2.110552964678 107.33322803 225.74432366 + H 4 3 2 2.102140153656 109.47827507 63.09980047 + H 4 3 2 2.107717884747 109.02097627 309.01087683 + H 5 4 3 2.085093161437 117.46704602 194.39821333 + H 6 5 4 2.085320150098 119.66415099 181.21864168 + H 7 6 5 2.100268637885 110.33093491 136.68403144 + H 7 6 5 2.109510424582 109.54166913 251.18366027 + H 8 3 2 2.104625884304 108.28716081 66.74686999 + H 9 8 3 2.091669802875 115.39614887 316.99878060 + H 10 9 8 2.085524179230 121.28236944 356.34546070 + H 10 9 8 2.080570318216 121.72681805 176.75909750 + +--------------------- +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 ... 50149 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 90386 + la=0 lb=0: 5129 shell pairs + la=1 lb=0: 12155 shell pairs + la=1 lb=1: 6951 shell pairs + la=2 lb=0: 6138 shell pairs + la=2 lb=1: 6970 shell pairs + la=2 lb=2: 1798 shell pairs + la=3 lb=0: 2970 shell pairs + la=3 lb=1: 3237 shell pairs + la=3 lb=2: 1660 shell pairs + la=3 lb=3: 401 shell pairs + la=4 lb=0: 910 shell pairs + la=4 lb=1: 1026 shell pairs + la=4 lb=2: 518 shell pairs + la=4 lb=3: 240 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 = 70.74 + MB left = 4025.26 + 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= 510.626015616520 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.931e-06 +Time for diagonalization ... 0.103 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.069 sec +Total time needed ... 0.179 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 ... 109333 +Total number of batches ... 1720 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4556 +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: 128.1 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 .... 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 .... 510.6260156165 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 = 73.992229259 + EX = -55.176523251 + EC = -2.413953765 + EX+EC = -57.590477016 +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: 122.5 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 -389.3963847707472041 0.00e+00 1.08e-03 2.13e-02 1.56e-01 0.700 5.2 + 2 -389.5223260600238291 -1.26e-01 8.18e-04 1.71e-02 7.97e-02 0.700 4.8 + ***Turning on AO-DIIS*** + 3 -389.5703194022482876 -4.80e-02 4.65e-04 1.03e-02 2.79e-02 0.700 4.5 + 4 -389.5978399907895664 -2.75e-02 1.04e-03 2.95e-02 1.45e-02 0.000 4.4 + 5 -389.6586986936162020 -6.09e-02 1.17e-04 2.52e-03 5.94e-03 0.000 4.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6591731215002028 -4.74e-04 5.18e-05 8.06e-04 1.27e-03 4.5 + *** Restarting incremental Fock matrix formation *** + 7 -389.6592034331231389 -3.03e-05 6.29e-05 1.61e-03 2.89e-04 5.0 + 8 -389.6591977993637101 5.63e-06 1.76e-05 5.30e-04 8.49e-04 4.1 + 9 -389.6592084665584252 -1.07e-05 1.70e-05 3.57e-04 1.49e-04 3.8 + 10 -389.6592081130216911 3.54e-07 4.45e-06 1.17e-04 7.98e-05 3.7 + 11 -389.6592092667157203 -1.15e-06 3.53e-06 7.14e-05 1.73e-05 3.6 + 12 -389.6592093549626270 -8.82e-08 1.75e-06 6.93e-05 3.01e-05 3.5 + 13 -389.6592091904277595 1.65e-07 2.37e-06 9.33e-05 1.14e-05 3.4 + 14 -389.6592091702134439 2.02e-08 1.61e-06 6.60e-05 1.39e-05 3.4 + 15 -389.6592094585715813 -2.88e-07 4.64e-06 2.08e-04 1.19e-06 3.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.65920933988639 Eh -10603.16614 eV + +Components: +Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV +Electronic Energy : -900.28522495640618 Eh -24498.00643 eV +One Electron Energy: -1536.13446536666970 Eh -41800.34389 eV +Two Electron Energy: 635.84924041026352 Eh 17302.33747 eV + +Virial components: +Potential Energy : -777.08627373486195 Eh -21145.59253 eV +Kinetic Energy : 387.42706439497556 Eh 10542.42639 eV +Virial Ratio : 2.00576145847838 + +DFT components: +N(Alpha) : 37.000041976015 electrons +N(Beta) : 37.000041976015 electrons +N(Total) : 74.000083952030 electrons +E(X) : -57.107396204575 Eh +E(C) : -2.412364898655 Eh +E(XC) : -59.519761103230 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.8836e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0817e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6357e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2724e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1937e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.8771e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.003600 -272.2118 + 1 2.0000 -10.001977 -272.1676 + 2 2.0000 -9.997007 -272.0324 + 3 2.0000 -9.996647 -272.0226 + 4 2.0000 -9.993626 -271.9404 + 5 2.0000 -9.992144 -271.9001 + 6 2.0000 -9.987788 -271.7815 + 7 2.0000 -9.987169 -271.7647 + 8 2.0000 -9.983612 -271.6679 + 9 2.0000 -9.981672 -271.6151 + 10 2.0000 -0.789413 -21.4810 + 11 2.0000 -0.724861 -19.7245 + 12 2.0000 -0.721615 -19.6361 + 13 2.0000 -0.673174 -18.3180 + 14 2.0000 -0.659233 -17.9386 + 15 2.0000 -0.575748 -15.6669 + 16 2.0000 -0.573464 -15.6047 + 17 2.0000 -0.516645 -14.0586 + 18 2.0000 -0.494869 -13.4661 + 19 2.0000 -0.475900 -12.9499 + 20 2.0000 -0.442614 -12.0441 + 21 2.0000 -0.426666 -11.6102 + 22 2.0000 -0.406293 -11.0558 + 23 2.0000 -0.397849 -10.8260 + 24 2.0000 -0.379372 -10.3232 + 25 2.0000 -0.372121 -10.1259 + 26 2.0000 -0.363096 -9.8803 + 27 2.0000 -0.355240 -9.6666 + 28 2.0000 -0.339342 -9.2340 + 29 2.0000 -0.325528 -8.8581 + 30 2.0000 -0.321050 -8.7362 + 31 2.0000 -0.298830 -8.1316 + 32 2.0000 -0.285779 -7.7764 + 33 2.0000 -0.278540 -7.5795 + 34 2.0000 -0.234126 -6.3709 + 35 2.0000 -0.221510 -6.0276 + 36 2.0000 -0.216749 -5.8981 + 37 0.0000 -0.026582 -0.7233 + 38 0.0000 -0.021981 -0.5981 + 39 0.0000 -0.017076 -0.4647 + 40 0.0000 -0.003931 -0.1070 + 41 0.0000 0.002917 0.0794 + 42 0.0000 0.010142 0.2760 + 43 0.0000 0.011522 0.3135 + 44 0.0000 0.029217 0.7950 + 45 0.0000 0.033062 0.8997 + 46 0.0000 0.039101 1.0640 + 47 0.0000 0.043343 1.1794 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.221836 + 1 C : -0.131604 + 2 C : -0.139738 + 3 C : -0.114902 + 4 C : -0.199580 + 5 C : -0.183175 + 6 C : -0.146926 + 7 C : -0.149745 + 8 C : -0.105947 + 9 C : -0.269340 + 10 H : 0.127241 + 11 H : 0.081763 + 12 H : 0.108112 + 13 H : 0.141311 + 14 H : 0.117476 + 15 H : 0.131835 + 16 H : 0.114184 + 17 H : 0.111491 + 18 H : 0.127546 + 19 H : 0.128132 + 20 H : 0.128372 + 21 H : 0.119418 + 22 H : 0.105059 + 23 H : 0.120853 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.239631 s : 3.239631 + pz : 0.968199 p : 2.917553 + px : 0.992779 + py : 0.956574 + dz2 : 0.009313 d : 0.058677 + dxz : 0.008256 + dyz : 0.009308 + dx2y2 : 0.019191 + dxy : 0.012610 + f0 : 0.000584 f : 0.005506 + f+1 : 0.000456 + f-1 : 0.000959 + f+2 : 0.000759 + f-2 : 0.001031 + f+3 : 0.000837 + f-3 : 0.000879 + g0 : 0.000038 g : 0.000468 + g+1 : 0.000021 + g-1 : 0.000034 + g+2 : 0.000020 + g-2 : 0.000078 + g+3 : 0.000093 + g-3 : 0.000054 + g+4 : 0.000070 + g-4 : 0.000058 + + 1 C s : 3.236652 s : 3.236652 + pz : 0.951124 p : 2.809240 + px : 0.913019 + py : 0.945097 + dz2 : 0.007711 d : 0.076743 + dxz : 0.025259 + dyz : 0.011115 + dx2y2 : 0.011351 + dxy : 0.021307 + f0 : 0.000954 f : 0.008395 + f+1 : 0.000542 + f-1 : 0.001074 + f+2 : 0.001331 + f-2 : 0.001409 + f+3 : 0.001472 + f-3 : 0.001613 + g0 : 0.000043 g : 0.000574 + g+1 : 0.000039 + g-1 : 0.000038 + g+2 : 0.000027 + g-2 : 0.000089 + g+3 : 0.000096 + g-3 : 0.000075 + g+4 : 0.000083 + g-4 : 0.000085 + + 2 C s : 3.426240 s : 3.426240 + pz : 0.999883 p : 2.583720 + px : 0.789428 + py : 0.794408 + dz2 : 0.034725 d : 0.120064 + dxz : 0.028041 + dyz : 0.014473 + dx2y2 : 0.019857 + dxy : 0.022969 + f0 : 0.000900 f : 0.009193 + f+1 : 0.001015 + f-1 : 0.001420 + f+2 : 0.001201 + f-2 : 0.001092 + f+3 : 0.001923 + f-3 : 0.001642 + g0 : 0.000046 g : 0.000521 + g+1 : 0.000069 + g-1 : 0.000044 + g+2 : 0.000053 + g-2 : 0.000039 + g+3 : 0.000054 + g-3 : 0.000063 + g+4 : 0.000076 + g-4 : 0.000078 + + 3 C s : 3.241574 s : 3.241574 + pz : 0.987746 p : 2.762502 + px : 0.904901 + py : 0.869855 + dz2 : 0.019195 d : 0.103139 + dxz : 0.031149 + dyz : 0.013834 + dx2y2 : 0.010824 + dxy : 0.028137 + f0 : 0.000744 f : 0.007227 + f+1 : 0.000843 + f-1 : 0.000968 + f+2 : 0.000969 + f-2 : 0.000996 + f+3 : 0.001471 + f-3 : 0.001236 + g0 : 0.000033 g : 0.000460 + g+1 : 0.000049 + g-1 : 0.000034 + g+2 : 0.000084 + g-2 : 0.000024 + g+3 : 0.000070 + g-3 : 0.000053 + g+4 : 0.000058 + g-4 : 0.000056 + + 4 C s : 3.268273 s : 3.268273 + pz : 0.973988 p : 2.836779 + px : 0.890588 + py : 0.972203 + dz2 : 0.004985 d : 0.085545 + dxz : 0.024215 + dyz : 0.011237 + dx2y2 : 0.029439 + dxy : 0.015668 + f0 : 0.001134 f : 0.008398 + f+1 : 0.000782 + f-1 : 0.000658 + f+2 : 0.000591 + f-2 : 0.001131 + f+3 : 0.002268 + f-3 : 0.001834 + g0 : 0.000024 g : 0.000585 + g+1 : 0.000057 + g-1 : 0.000035 + g+2 : 0.000021 + g-2 : 0.000046 + g+3 : 0.000035 + g-3 : 0.000082 + g+4 : 0.000148 + g-4 : 0.000138 + + 5 C s : 3.258421 s : 3.258421 + pz : 0.969804 p : 2.833324 + px : 0.951556 + py : 0.911963 + dz2 : 0.007797 d : 0.082476 + dxz : 0.012446 + dyz : 0.019515 + dx2y2 : 0.019445 + dxy : 0.023273 + f0 : 0.001004 f : 0.008369 + f+1 : 0.000737 + f-1 : 0.000885 + f+2 : 0.000623 + f-2 : 0.000945 + f+3 : 0.002474 + f-3 : 0.001702 + g0 : 0.000026 g : 0.000585 + g+1 : 0.000045 + g-1 : 0.000039 + g+2 : 0.000030 + g-2 : 0.000046 + g+3 : 0.000025 + g-3 : 0.000084 + g+4 : 0.000132 + g-4 : 0.000158 + + 6 C s : 3.271866 s : 3.271866 + pz : 1.023162 p : 2.765148 + px : 0.889772 + py : 0.852215 + dz2 : 0.019800 d : 0.102208 + dxz : 0.023870 + dyz : 0.021800 + dx2y2 : 0.010083 + dxy : 0.026653 + f0 : 0.000838 f : 0.007243 + f+1 : 0.000641 + f-1 : 0.000808 + f+2 : 0.000986 + f-2 : 0.000935 + f+3 : 0.001812 + f-3 : 0.001223 + g0 : 0.000049 g : 0.000461 + g+1 : 0.000059 + g-1 : 0.000043 + g+2 : 0.000049 + g-2 : 0.000028 + g+3 : 0.000024 + g-3 : 0.000048 + g+4 : 0.000084 + g-4 : 0.000076 + + 7 C s : 3.423769 s : 3.423769 + pz : 1.026201 p : 2.598893 + px : 0.785273 + py : 0.787420 + dz2 : 0.037993 d : 0.117485 + dxz : 0.023768 + dyz : 0.012655 + dx2y2 : 0.023929 + dxy : 0.019141 + f0 : 0.000990 f : 0.009078 + f+1 : 0.000833 + f-1 : 0.001415 + f+2 : 0.001344 + f-2 : 0.000862 + f+3 : 0.002096 + f-3 : 0.001538 + g0 : 0.000067 g : 0.000519 + g+1 : 0.000063 + g-1 : 0.000046 + g+2 : 0.000041 + g-2 : 0.000034 + g+3 : 0.000045 + g-3 : 0.000062 + g+4 : 0.000078 + g-4 : 0.000082 + + 8 C s : 3.195764 s : 3.195764 + pz : 1.004944 p : 2.816132 + px : 0.935912 + py : 0.875277 + dz2 : 0.028654 d : 0.084887 + dxz : 0.007211 + dyz : 0.011305 + dx2y2 : 0.011176 + dxy : 0.026542 + f0 : 0.001085 f : 0.008584 + f+1 : 0.000056 + f-1 : 0.002397 + f+2 : 0.001426 + f-2 : 0.000876 + f+3 : 0.001647 + f-3 : 0.001096 + g0 : 0.000113 g : 0.000579 + g+1 : 0.000008 + g-1 : 0.000087 + g+2 : 0.000073 + g-2 : 0.000006 + g+3 : 0.000102 + g-3 : 0.000092 + g+4 : 0.000036 + g-4 : 0.000062 + + 9 C s : 3.266990 s : 3.266990 + pz : 1.010161 p : 2.936796 + px : 0.985370 + py : 0.941266 + dz2 : 0.018903 d : 0.059427 + dxz : 0.003077 + dyz : 0.016049 + dx2y2 : 0.011316 + dxy : 0.010083 + f0 : 0.000812 f : 0.005659 + f+1 : 0.000023 + f-1 : 0.001282 + f+2 : 0.001218 + f-2 : 0.000557 + f+3 : 0.000812 + f-3 : 0.000955 + g0 : 0.000097 g : 0.000467 + g+1 : 0.000006 + g-1 : 0.000075 + g+2 : 0.000050 + g-2 : 0.000005 + g+3 : 0.000075 + g-3 : 0.000090 + g+4 : 0.000027 + g-4 : 0.000041 + + 10 H s : 0.827303 s : 0.827303 + pz : 0.015020 p : 0.041070 + px : 0.012803 + py : 0.013247 + dz2 : 0.000397 d : 0.004301 + dxz : 0.001329 + dyz : 0.000112 + dx2y2 : 0.001167 + dxy : 0.001296 + f0 : 0.000003 f : 0.000085 + f+1 : 0.000026 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000001 + f+3 : 0.000043 + f-3 : 0.000007 + + 11 H s : 0.862658 s : 0.862658 + pz : 0.017099 p : 0.050596 + px : 0.016701 + py : 0.016796 + dz2 : 0.000949 d : 0.004894 + dxz : 0.000878 + dyz : 0.001214 + dx2y2 : 0.001005 + dxy : 0.000846 + f0 : 0.000012 f : 0.000089 + f+1 : 0.000006 + f-1 : 0.000011 + f+2 : 0.000003 + f-2 : 0.000046 + f+3 : 0.000012 + f-3 : 0.000001 + + 12 H s : 0.845441 s : 0.845441 + pz : 0.015524 p : 0.041553 + px : 0.012148 + py : 0.013881 + dz2 : 0.000967 d : 0.004814 + dxz : 0.001003 + dyz : 0.000955 + dx2y2 : 0.001061 + dxy : 0.000828 + f0 : 0.000012 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000007 + f+2 : -0.000003 + f-2 : 0.000046 + f+3 : 0.000008 + f-3 : 0.000004 + + 13 H s : 0.803529 s : 0.803529 + pz : 0.018272 p : 0.048836 + px : 0.014457 + py : 0.016108 + dz2 : 0.001859 d : 0.006245 + dxz : 0.001489 + dyz : 0.001902 + dx2y2 : 0.000580 + dxy : 0.000414 + f0 : 0.000026 f : 0.000079 + f+1 : 0.000038 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000001 + + 14 H s : 0.835566 s : 0.835566 + pz : 0.011532 p : 0.041252 + px : 0.015439 + py : 0.014281 + dz2 : 0.001218 d : 0.005620 + dxz : 0.000884 + dyz : 0.001003 + dx2y2 : 0.001483 + dxy : 0.001033 + f0 : 0.000014 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000006 + f+2 : 0.000008 + f-2 : 0.000038 + f+3 : 0.000017 + f-3 : 0.000002 + + 15 H s : 0.817452 s : 0.817452 + pz : 0.013221 p : 0.044978 + px : 0.017131 + py : 0.014626 + dz2 : 0.001488 d : 0.005650 + dxz : 0.001354 + dyz : 0.001499 + dx2y2 : 0.000763 + dxy : 0.000546 + f0 : 0.000004 f : 0.000085 + f+1 : 0.000055 + f-1 : 0.000002 + f+2 : 0.000021 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000000 + + 16 H s : 0.838112 s : 0.838112 + pz : 0.017471 p : 0.042819 + px : 0.009931 + py : 0.015416 + dz2 : 0.000618 d : 0.004805 + dxz : 0.000174 + dyz : 0.001312 + dx2y2 : 0.001187 + dxy : 0.001514 + f0 : 0.000010 f : 0.000080 + f+1 : 0.000000 + f-1 : 0.000014 + f+2 : 0.000016 + f-2 : 0.000001 + f+3 : 0.000006 + f-3 : 0.000032 + + 17 H s : 0.840627 s : 0.840627 + pz : 0.017784 p : 0.042974 + px : 0.014286 + py : 0.010903 + dz2 : 0.000573 d : 0.004828 + dxz : 0.001268 + dyz : 0.000223 + dx2y2 : 0.001228 + dxy : 0.001537 + f0 : 0.000007 f : 0.000080 + f+1 : 0.000018 + f-1 : 0.000002 + f+2 : 0.000007 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000036 + + 18 H s : 0.825443 s : 0.825443 + pz : 0.013142 p : 0.041235 + px : 0.014913 + py : 0.013181 + dz2 : 0.001441 d : 0.005689 + dxz : 0.000960 + dyz : 0.000847 + dx2y2 : 0.001516 + dxy : 0.000925 + f0 : 0.000012 f : 0.000086 + f+1 : 0.000007 + f-1 : 0.000008 + f+2 : -0.000001 + f-2 : 0.000044 + f+3 : 0.000009 + f-3 : 0.000007 + + 19 H s : 0.823469 s : 0.823469 + pz : 0.010236 p : 0.042817 + px : 0.016113 + py : 0.016467 + dz2 : 0.001380 d : 0.005497 + dxz : 0.001519 + dyz : 0.001638 + dx2y2 : 0.000620 + dxy : 0.000341 + f0 : 0.000021 f : 0.000085 + f+1 : 0.000042 + f-1 : 0.000010 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000001 + + 20 H s : 0.816271 s : 0.816271 + pz : 0.015739 p : 0.048728 + px : 0.016303 + py : 0.016687 + dz2 : 0.002035 d : 0.006549 + dxz : 0.001728 + dyz : 0.002010 + dx2y2 : 0.000434 + dxy : 0.000341 + f0 : 0.000047 f : 0.000080 + f+1 : 0.000027 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 21 H s : 0.832201 s : 0.832201 + pz : 0.017084 p : 0.043472 + px : 0.016541 + py : 0.009846 + dz2 : 0.001671 d : 0.004833 + dxz : 0.001216 + dyz : 0.001751 + dx2y2 : 0.000129 + dxy : 0.000065 + f0 : 0.000083 f : 0.000077 + f+1 : -0.000001 + f-1 : -0.000006 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.845403 s : 0.845403 + pz : 0.015807 p : 0.045057 + px : 0.017803 + py : 0.011447 + dz2 : 0.001568 d : 0.004395 + dxz : 0.001255 + dyz : 0.001476 + dx2y2 : 0.000072 + dxy : 0.000024 + f0 : 0.000086 f : 0.000085 + f+1 : 0.000001 + f-1 : -0.000002 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 23 H s : 0.831946 s : 0.831946 + pz : 0.011610 p : 0.042799 + px : 0.017992 + py : 0.013197 + dz2 : 0.000738 d : 0.004317 + dxz : 0.000206 + dyz : 0.001273 + dx2y2 : 0.001016 + dxy : 0.001084 + f0 : 0.000017 f : 0.000085 + f+1 : 0.000000 + f-1 : -0.000003 + f+2 : 0.000045 + f-2 : -0.000001 + f+3 : 0.000002 + f-3 : 0.000025 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.231688 + 1 C : 0.074198 + 2 C : -0.044535 + 3 C : 0.103415 + 4 C : 0.089364 + 5 C : 0.089761 + 6 C : 0.104517 + 7 C : -0.046930 + 8 C : 0.070948 + 9 C : 0.227576 + 10 H : -0.096161 + 11 H : -0.095705 + 12 H : -0.069282 + 13 H : -0.029606 + 14 H : -0.043862 + 15 H : -0.041470 + 16 H : -0.076404 + 17 H : -0.075911 + 18 H : -0.042294 + 19 H : -0.042210 + 20 H : -0.030784 + 21 H : -0.063623 + 22 H : -0.093880 + 23 H : -0.098810 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.565847 s : 2.565847 + pz : 0.874748 p : 2.793571 + px : 0.987373 + py : 0.931450 + dz2 : 0.047592 d : 0.368646 + dxz : 0.046617 + dyz : 0.079869 + dx2y2 : 0.108175 + dxy : 0.086394 + f0 : 0.002792 f : 0.037870 + f+1 : 0.004888 + f-1 : 0.003931 + f+2 : 0.005430 + f-2 : 0.006841 + f+3 : 0.006493 + f-3 : 0.007495 + g0 : 0.000337 g : 0.002378 + g+1 : 0.000194 + g-1 : 0.000203 + g+2 : 0.000139 + g-2 : 0.000279 + g+3 : 0.000382 + g-3 : 0.000362 + g+4 : 0.000332 + g-4 : 0.000151 + + 1 C s : 2.557875 s : 2.557875 + pz : 0.869237 p : 2.753289 + px : 0.948122 + py : 0.935930 + dz2 : 0.058855 d : 0.559405 + dxz : 0.122788 + dyz : 0.087319 + dx2y2 : 0.134421 + dxy : 0.156022 + f0 : 0.005393 f : 0.052349 + f+1 : 0.005342 + f-1 : 0.004349 + f+2 : 0.008543 + f-2 : 0.007906 + f+3 : 0.008429 + f-3 : 0.012387 + g0 : 0.000352 g : 0.002884 + g+1 : 0.000310 + g-1 : 0.000204 + g+2 : 0.000116 + g-2 : 0.000320 + g+3 : 0.000382 + g-3 : 0.000448 + g+4 : 0.000429 + g-4 : 0.000323 + + 2 C s : 2.494126 s : 2.494126 + pz : 0.927470 p : 2.754585 + px : 0.927989 + py : 0.899126 + dz2 : 0.150610 d : 0.720623 + dxz : 0.126060 + dyz : 0.115537 + dx2y2 : 0.175884 + dxy : 0.152531 + f0 : 0.008135 f : 0.072882 + f+1 : 0.009540 + f-1 : 0.010082 + f+2 : 0.010086 + f-2 : 0.009035 + f+3 : 0.013635 + f-3 : 0.012369 + g0 : 0.000189 g : 0.002319 + g+1 : 0.000341 + g-1 : 0.000149 + g+2 : 0.000212 + g-2 : 0.000207 + g+3 : 0.000291 + g-3 : 0.000247 + g+4 : 0.000338 + g-4 : 0.000345 + + 3 C s : 2.491237 s : 2.491237 + pz : 0.931688 p : 2.759251 + px : 0.926663 + py : 0.900900 + dz2 : 0.088203 d : 0.583762 + dxz : 0.136391 + dyz : 0.104653 + dx2y2 : 0.122671 + dxy : 0.131844 + f0 : 0.006403 f : 0.060482 + f+1 : 0.009258 + f-1 : 0.006985 + f+2 : 0.008154 + f-2 : 0.008557 + f+3 : 0.012166 + f-3 : 0.008958 + g0 : 0.000176 g : 0.001852 + g+1 : 0.000213 + g-1 : 0.000119 + g+2 : 0.000293 + g-2 : 0.000064 + g+3 : 0.000321 + g-3 : 0.000134 + g+4 : 0.000288 + g-4 : 0.000244 + + 4 C s : 2.556215 s : 2.556215 + pz : 0.796575 p : 2.752202 + px : 0.972250 + py : 0.983377 + dz2 : 0.040848 d : 0.545977 + dxz : 0.114061 + dyz : 0.039051 + dx2y2 : 0.208794 + dxy : 0.143224 + f0 : 0.003709 f : 0.053334 + f+1 : 0.005209 + f-1 : 0.002975 + f+2 : 0.004267 + f-2 : 0.008359 + f+3 : 0.015793 + f-3 : 0.013022 + g0 : 0.000139 g : 0.002908 + g+1 : 0.000434 + g-1 : 0.000301 + g+2 : 0.000321 + g-2 : 0.000282 + g+3 : 0.000148 + g-3 : 0.000245 + g+4 : 0.000518 + g-4 : 0.000521 + + 5 C s : 2.556226 s : 2.556226 + pz : 0.792532 p : 2.751951 + px : 1.006045 + py : 0.953374 + dz2 : 0.047973 d : 0.545860 + dxz : 0.044034 + dyz : 0.099833 + dx2y2 : 0.193145 + dxy : 0.160874 + f0 : 0.003182 f : 0.053294 + f+1 : 0.003896 + f-1 : 0.005446 + f+2 : 0.005104 + f-2 : 0.006614 + f+3 : 0.017037 + f-3 : 0.012015 + g0 : 0.000172 g : 0.002908 + g+1 : 0.000364 + g-1 : 0.000287 + g+2 : 0.000410 + g-2 : 0.000312 + g+3 : 0.000097 + g-3 : 0.000222 + g+4 : 0.000330 + g-4 : 0.000715 + + 6 C s : 2.491190 s : 2.491190 + pz : 0.944494 p : 2.758667 + px : 0.890703 + py : 0.923471 + dz2 : 0.091309 d : 0.583358 + dxz : 0.114279 + dyz : 0.104969 + dx2y2 : 0.130541 + dxy : 0.142260 + f0 : 0.007047 f : 0.060415 + f+1 : 0.007595 + f-1 : 0.006506 + f+2 : 0.007423 + f-2 : 0.009699 + f+3 : 0.012470 + f-3 : 0.009675 + g0 : 0.000105 g : 0.001853 + g+1 : 0.000250 + g-1 : 0.000138 + g+2 : 0.000175 + g-2 : 0.000178 + g+3 : 0.000146 + g-3 : 0.000248 + g+4 : 0.000334 + g-4 : 0.000279 + + 7 C s : 2.491517 s : 2.491517 + pz : 0.940482 p : 2.761752 + px : 0.900116 + py : 0.921154 + dz2 : 0.161613 d : 0.717890 + dxz : 0.113141 + dyz : 0.118696 + dx2y2 : 0.168356 + dxy : 0.156084 + f0 : 0.009469 f : 0.073478 + f+1 : 0.007912 + f-1 : 0.010509 + f+2 : 0.010873 + f-2 : 0.008386 + f+3 : 0.014559 + f-3 : 0.011771 + g0 : 0.000258 g : 0.002293 + g+1 : 0.000295 + g-1 : 0.000122 + g+2 : 0.000218 + g-2 : 0.000203 + g+3 : 0.000251 + g-3 : 0.000250 + g+4 : 0.000353 + g-4 : 0.000344 + + 8 C s : 2.556200 s : 2.556200 + pz : 0.983320 p : 2.749605 + px : 0.763419 + py : 1.002865 + dz2 : 0.174464 d : 0.566629 + dxz : 0.021288 + dyz : 0.151389 + dx2y2 : 0.103349 + dxy : 0.116138 + f0 : 0.007801 f : 0.053755 + f+1 : 0.000207 + f-1 : 0.017415 + f+2 : 0.007734 + f-2 : 0.007656 + f+3 : 0.005894 + f-3 : 0.007047 + g0 : 0.000559 g : 0.002863 + g+1 : 0.000023 + g-1 : 0.000223 + g+2 : 0.000499 + g-2 : 0.000025 + g+3 : 0.000273 + g-3 : 0.000491 + g+4 : 0.000280 + g-4 : 0.000491 + + 9 C s : 2.569599 s : 2.569599 + pz : 0.986526 p : 2.797747 + px : 0.794020 + py : 1.017202 + dz2 : 0.128196 d : 0.365079 + dxz : 0.011594 + dyz : 0.119294 + dx2y2 : 0.072206 + dxy : 0.033789 + f0 : 0.007406 f : 0.037626 + f+1 : 0.000238 + f-1 : 0.010503 + f+2 : 0.007234 + f-2 : 0.004489 + f+3 : 0.002215 + f-3 : 0.005541 + g0 : 0.000488 g : 0.002373 + g+1 : 0.000027 + g-1 : 0.000214 + g+2 : 0.000325 + g-2 : 0.000042 + g+3 : 0.000121 + g-3 : 0.000563 + g+4 : 0.000282 + g-4 : 0.000311 + + 10 H s : 0.790748 s : 0.790748 + pz : 0.064257 p : 0.241991 + px : 0.116886 + py : 0.060849 + dz2 : 0.005579 d : 0.061787 + dxz : 0.019162 + dyz : 0.000923 + dx2y2 : 0.015961 + dxy : 0.020161 + f0 : 0.000191 f : 0.001634 + f+1 : 0.000208 + f-1 : 0.000035 + f+2 : 0.000306 + f-2 : 0.000059 + f+3 : 0.000363 + f-3 : 0.000472 + + 11 H s : 0.777647 s : 0.777647 + pz : 0.087075 p : 0.253809 + px : 0.081048 + py : 0.085687 + dz2 : 0.013904 d : 0.062612 + dxz : 0.010395 + dyz : 0.013845 + dx2y2 : 0.013785 + dxy : 0.010684 + f0 : 0.000162 f : 0.001638 + f+1 : 0.000153 + f-1 : 0.000328 + f+2 : 0.000332 + f-2 : 0.000289 + f+3 : 0.000167 + f-3 : 0.000206 + + 12 H s : 0.770660 s : 0.770660 + pz : 0.081664 p : 0.233487 + px : 0.070994 + py : 0.080829 + dz2 : 0.013411 d : 0.063463 + dxz : 0.011441 + dyz : 0.013101 + dx2y2 : 0.014301 + dxy : 0.011210 + f0 : 0.000161 f : 0.001671 + f+1 : 0.000191 + f-1 : 0.000277 + f+2 : 0.000337 + f-2 : 0.000305 + f+3 : 0.000187 + f-3 : 0.000213 + + 13 H s : 0.727723 s : 0.727723 + pz : 0.111336 p : 0.232046 + px : 0.063692 + py : 0.057018 + dz2 : 0.021912 d : 0.068095 + dxz : 0.018511 + dyz : 0.020466 + dx2y2 : 0.003847 + dxy : 0.003359 + f0 : 0.000513 f : 0.001742 + f+1 : 0.000401 + f-1 : 0.000453 + f+2 : 0.000186 + f-2 : 0.000163 + f+3 : 0.000009 + f-3 : 0.000016 + + 14 H s : 0.744383 s : 0.744383 + pz : 0.079462 p : 0.232224 + px : 0.071149 + py : 0.081613 + dz2 : 0.014775 d : 0.065565 + dxz : 0.009607 + dyz : 0.013539 + dx2y2 : 0.015495 + dxy : 0.012148 + f0 : 0.000151 f : 0.001689 + f+1 : 0.000114 + f-1 : 0.000371 + f+2 : 0.000301 + f-2 : 0.000298 + f+3 : 0.000211 + f-3 : 0.000244 + + 15 H s : 0.738441 s : 0.738441 + pz : 0.101060 p : 0.235629 + px : 0.078188 + py : 0.056382 + dz2 : 0.019549 d : 0.065726 + dxz : 0.016686 + dyz : 0.016703 + dx2y2 : 0.007183 + dxy : 0.005605 + f0 : 0.000380 f : 0.001674 + f+1 : 0.000378 + f-1 : 0.000279 + f+2 : 0.000284 + f-2 : 0.000266 + f+3 : 0.000053 + f-3 : 0.000035 + + 16 H s : 0.777447 s : 0.777447 + pz : 0.068503 p : 0.234233 + px : 0.052748 + py : 0.112983 + dz2 : 0.006958 d : 0.063038 + dxz : 0.001692 + dyz : 0.018221 + dx2y2 : 0.016467 + dxy : 0.019700 + f0 : 0.000148 f : 0.001686 + f+1 : 0.000021 + f-1 : 0.000288 + f+2 : 0.000310 + f-2 : 0.000109 + f+3 : 0.000459 + f-3 : 0.000350 + + 17 H s : 0.777021 s : 0.777021 + pz : 0.066896 p : 0.234147 + px : 0.107628 + py : 0.059622 + dz2 : 0.006295 d : 0.063057 + dxz : 0.017000 + dyz : 0.002718 + dx2y2 : 0.018348 + dxy : 0.018696 + f0 : 0.000167 f : 0.001686 + f+1 : 0.000230 + f-1 : 0.000047 + f+2 : 0.000237 + f-2 : 0.000155 + f+3 : 0.000465 + f-3 : 0.000384 + + 18 H s : 0.742593 s : 0.742593 + pz : 0.083573 p : 0.232036 + px : 0.073275 + py : 0.075189 + dz2 : 0.017673 d : 0.065966 + dxz : 0.011487 + dyz : 0.011044 + dx2y2 : 0.014822 + dxy : 0.010939 + f0 : 0.000232 f : 0.001699 + f+1 : 0.000220 + f-1 : 0.000250 + f+2 : 0.000309 + f-2 : 0.000293 + f+3 : 0.000213 + f-3 : 0.000181 + + 19 H s : 0.739050 s : 0.739050 + pz : 0.110165 p : 0.235918 + px : 0.063639 + py : 0.062114 + dz2 : 0.020587 d : 0.065573 + dxz : 0.018469 + dyz : 0.018398 + dx2y2 : 0.005065 + dxy : 0.003053 + f0 : 0.000488 f : 0.001670 + f+1 : 0.000381 + f-1 : 0.000352 + f+2 : 0.000240 + f-2 : 0.000169 + f+3 : 0.000030 + f-3 : 0.000010 + + 20 H s : 0.730790 s : 0.730790 + pz : 0.118162 p : 0.230510 + px : 0.059953 + py : 0.052394 + dz2 : 0.022342 d : 0.067730 + dxz : 0.019894 + dyz : 0.021446 + dx2y2 : 0.002253 + dxy : 0.001796 + f0 : 0.000545 f : 0.001754 + f+1 : 0.000462 + f-1 : 0.000520 + f+2 : 0.000117 + f-2 : 0.000099 + f+3 : 0.000004 + f-3 : 0.000007 + + 21 H s : 0.766568 s : 0.766568 + pz : 0.123367 p : 0.232027 + px : 0.058963 + py : 0.049697 + dz2 : 0.022547 d : 0.063360 + dxz : 0.018148 + dyz : 0.022275 + dx2y2 : 0.000284 + dxy : 0.000105 + f0 : 0.000545 f : 0.001668 + f+1 : 0.000507 + f-1 : 0.000605 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.787286 s : 0.787286 + pz : 0.122025 p : 0.242816 + px : 0.066396 + py : 0.054394 + dz2 : 0.020960 d : 0.062155 + dxz : 0.019171 + dyz : 0.021788 + dx2y2 : 0.000158 + dxy : 0.000078 + f0 : 0.000514 f : 0.001624 + f+1 : 0.000527 + f-1 : 0.000568 + f+2 : 0.000006 + f-2 : 0.000008 + f+3 : 0.000000 + f-3 : 0.000000 + + 23 H s : 0.792905 s : 0.792905 + pz : 0.072865 p : 0.242457 + px : 0.069256 + py : 0.100335 + dz2 : 0.012255 d : 0.061812 + dxz : 0.003802 + dyz : 0.016890 + dx2y2 : 0.013399 + dxy : 0.015466 + f0 : 0.000120 f : 0.001636 + f+1 : 0.000000 + f-1 : 0.000467 + f+2 : 0.000288 + f-2 : 0.000208 + f+3 : 0.000335 + f-3 : 0.000218 + + + + ***************************** + * 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 6.2218 6.0000 -0.2218 3.8683 3.8683 0.0000 + 1 C 6.1316 6.0000 -0.1316 3.7625 3.7625 0.0000 + 2 C 6.1397 6.0000 -0.1397 3.4752 3.4752 -0.0000 + 3 C 6.1149 6.0000 -0.1149 3.6978 3.6978 0.0000 + 4 C 6.1996 6.0000 -0.1996 3.8657 3.8657 -0.0000 + 5 C 6.1832 6.0000 -0.1832 3.8533 3.8533 -0.0000 + 6 C 6.1469 6.0000 -0.1469 3.6779 3.6779 -0.0000 + 7 C 6.1497 6.0000 -0.1497 3.5513 3.5513 -0.0000 + 8 C 6.1059 6.0000 -0.1059 3.7173 3.7173 -0.0000 + 9 C 6.2693 6.0000 -0.2693 3.8619 3.8619 -0.0000 + 10 H 0.8728 1.0000 0.1272 1.0103 1.0103 0.0000 + 11 H 0.9182 1.0000 0.0818 1.0589 1.0589 0.0000 + 12 H 0.8919 1.0000 0.1081 1.0088 1.0088 0.0000 + 13 H 0.8587 1.0000 0.1413 1.0426 1.0426 -0.0000 + 14 H 0.8825 1.0000 0.1175 1.0042 1.0042 0.0000 + 15 H 0.8682 1.0000 0.1318 1.0103 1.0103 0.0000 + 16 H 0.8858 1.0000 0.1142 1.0138 1.0138 0.0000 + 17 H 0.8885 1.0000 0.1115 1.0169 1.0169 -0.0000 + 18 H 0.8725 1.0000 0.1275 1.0037 1.0037 -0.0000 + 19 H 0.8719 1.0000 0.1281 1.0115 1.0115 -0.0000 + 20 H 0.8716 1.0000 0.1284 1.0235 1.0235 -0.0000 + 21 H 0.8806 1.0000 0.1194 1.0183 1.0183 -0.0000 + 22 H 0.8949 1.0000 0.1051 1.0391 1.0391 -0.0000 + 23 H 0.8791 1.0000 0.1209 1.0232 1.0232 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8215 B( 0-C , 10-H ) : 0.9932 B( 0-C , 11-H ) : 1.0026 +B( 1-C , 2-C ) : 0.9582 B( 1-C , 12-H ) : 1.0055 B( 2-C , 3-C ) : 0.7734 +B( 2-C , 7-C ) : 0.7510 B( 2-C , 13-H ) : 0.9657 B( 3-C , 4-C ) : 0.9906 +B( 3-C , 14-H ) : 0.9705 B( 3-C , 15-H ) : 0.9726 B( 4-C , 5-C ) : 1.7988 +B( 4-C , 16-H ) : 1.0086 B( 5-C , 6-C ) : 0.9958 B( 5-C , 17-H ) : 1.0084 +B( 6-C , 7-C ) : 0.7715 B( 6-C , 18-H ) : 0.9756 B( 6-C , 19-H ) : 0.9579 +B( 7-C , 8-C ) : 0.9554 B( 7-C , 20-H ) : 0.9639 B( 8-C , 9-C ) : 1.7997 +B( 8-C , 21-H ) : 0.9947 B( 9-C , 22-H ) : 1.0091 B( 9-C , 23-H ) : 1.0058 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 6 sec + +Total time .... 66.357 sec +Sum of individual times .... 63.196 sec ( 95.2%) + +SCF preparation .... 0.622 sec ( 0.9%) +Fock matrix formation .... 57.377 sec ( 86.5%) + Startup .... 0.185 sec ( 0.3% of F) + Split-RI-J .... 37.568 sec ( 65.5% of F) + XC integration .... 21.973 sec ( 38.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.646 sec ( 7.5% of XC) + Density eval. .... 8.536 sec ( 38.8% of XC) + XC-Functional eval. .... 0.121 sec ( 0.6% of XC) + XC-Potential eval. .... 10.474 sec ( 47.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.577 sec ( 0.9%) +Total Energy calculation .... 0.236 sec ( 0.4%) +Population analysis .... 0.194 sec ( 0.3%) +Orbital Transformation .... 0.510 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.086 sec ( 3.1%) +SOSCF solution .... 1.593 sec ( 2.4%) +Finished LeanSCF after 66.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 152.6 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 ... ( -0.0578, -0.1170, -0.3485) +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 ( 19.5 sec) + DFT XC-terms ... done ( 29.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 0.8 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 6.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 56.8 sec) + + +Property integrals calculated in 56.9 sec + +Maximum memory used throughout the entire PROPINT-calculation: 322.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.659209339886 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... -0.057800 -0.116961 -0.348539 +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 = 1.4884e-01 ( 1.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.8127e-03 ( 1.6 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.0996e-05 ( 1.7 sec 3/ 3 done) + +CP-SCF equations solved in 5.0 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 187.0 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 ... -0.057800 -0.116961 -0.348539 + +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 : -389.6592093398863881 Eh +Basis : AO + X Y Z +Electronic contribution: -0.825747200 -1.667735712 0.348922064 +Nuclear contribution : 0.751790332 1.521275087 -0.304849410 + ----------------------------------------- +Total Dipole Moment : -0.073956868 -0.146460626 0.044072654 + ----------------------------------------- +Magnitude (a.u.) : 0.169890353 +Magnitude (Debye) : 0.431826960 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.058170 0.040055 0.025505 +Rotational constants in MHz : 1743.894733 1200.821350 764.626892 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.157606 0.014091 0.061842 +x,y,z [Debye]: -0.400603 0.035816 0.157190 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.3 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) : + 264.948 11.445 -0.041 + 6.325 254.426 -16.616 + -1.311 -15.860 244.142 + +Paramagnetic contribution to the shielding tensor (ppm): + -284.115 -0.020 -57.319 + -6.494 -163.588 70.416 + -62.834 65.382 -138.624 + +Total shielding tensor (ppm): + -19.167 11.424 -57.360 + -0.170 90.838 53.800 + -64.145 49.523 105.519 + + + Diagonalized sT*s matrix: + + sDSO 261.081 269.926 232.509 iso= 254.505 + sPSO -307.505 -207.171 -71.651 iso= -195.442 + --------------- --------------- --------------- + Total -46.424 62.756 160.858 iso= 59.063 + + Orientation: + X 0.9200806 0.2607260 -0.2923587 + Y -0.0611768 0.8328083 0.5501707 + Z 0.3869225 -0.4883158 0.7822011 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.116 10.551 2.062 + 10.059 252.811 -13.363 + 5.970 -16.061 244.524 + +Paramagnetic contribution to the shielding tensor (ppm): + -300.609 20.773 -67.871 + 14.486 -194.145 90.641 + -66.398 87.207 -181.074 + +Total shielding tensor (ppm): + -29.492 31.324 -65.809 + 24.545 58.667 77.278 + -60.427 71.146 63.450 + + + Diagonalized sT*s matrix: + + sDSO 274.056 263.001 231.396 iso= 256.151 + sPSO -234.639 -349.320 -91.868 iso= -225.276 + --------------- --------------- --------------- + Total 39.416 -86.319 139.527 iso= 30.875 + + Orientation: + X 0.6848771 -0.7118369 -0.1556649 + Y 0.6387579 0.4837224 0.5983319 + Z -0.3506161 -0.5092160 0.7859818 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.602 0.616 10.882 + 1.756 249.142 4.649 + 5.346 5.737 230.096 + +Paramagnetic contribution to the shielding tensor (ppm): + -121.483 -11.331 -8.630 + -3.521 -123.867 -2.090 + -13.517 -2.085 -91.690 + +Total shielding tensor (ppm): + 135.119 -10.715 2.252 + -1.765 125.275 2.559 + -8.171 3.652 138.406 + + + Diagonalized sT*s matrix: + + sDSO 249.887 248.442 237.511 iso= 245.280 + sPSO -127.779 -114.099 -95.161 iso= -112.347 + --------------- --------------- --------------- + Total 122.108 134.343 142.350 iso= 132.933 + + Orientation: + X 0.4291138 -0.6666553 -0.6094523 + Y 0.8991413 0.2509847 0.3585410 + Z -0.0860600 -0.7018386 0.7071183 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.067 4.726 1.661 + 3.014 248.626 7.118 + 0.839 7.845 240.549 + +Paramagnetic contribution to the shielding tensor (ppm): + -111.892 8.755 -0.628 + 14.842 -105.987 -1.615 + -1.035 -0.279 -98.293 + +Total shielding tensor (ppm): + 136.176 13.480 1.033 + 17.856 142.640 5.503 + -0.196 7.566 142.256 + + + Diagonalized sT*s matrix: + + sDSO 242.709 239.433 255.101 iso= 245.748 + sPSO -120.069 -98.345 -97.759 iso= -105.391 + --------------- --------------- --------------- + Total 122.640 141.089 157.342 iso= 140.357 + + Orientation: + X 0.7333273 0.3725384 0.5687233 + Y -0.6487689 0.1333072 0.7492183 + Z 0.2032977 -0.9183923 0.3394491 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.531 -0.284 6.732 + -1.814 260.717 9.393 + 5.972 8.232 226.598 + +Paramagnetic contribution to the shielding tensor (ppm): + -242.709 -48.585 -38.790 + -40.218 -281.776 -55.752 + -33.545 -59.283 -95.554 + +Total shielding tensor (ppm): + 25.822 -48.869 -32.058 + -42.032 -21.059 -46.359 + -27.573 -51.051 131.043 + + + Diagonalized sT*s matrix: + + sDSO 268.917 263.374 223.555 iso= 251.949 + sPSO -226.225 -317.874 -75.940 iso= -206.680 + --------------- --------------- --------------- + Total 42.691 -54.500 147.616 iso= 45.269 + + Orientation: + X 0.9657441 0.2171196 -0.1421176 + Y -0.2473749 0.9357187 -0.2514680 + Z 0.0783835 0.2780101 0.9573747 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.556 -2.167 4.901 + -2.275 267.102 9.891 + 5.108 9.460 227.647 + +Paramagnetic contribution to the shielding tensor (ppm): + -270.788 -46.427 -37.555 + -56.604 -259.833 -48.910 + -33.231 -47.508 -91.329 + +Total shielding tensor (ppm): + -7.232 -48.594 -32.654 + -58.878 7.270 -39.019 + -28.123 -38.047 136.318 + + + Diagonalized sT*s matrix: + + sDSO 269.216 264.302 224.787 iso= 252.768 + sPSO -227.494 -318.124 -76.333 iso= -207.317 + --------------- --------------- --------------- + Total 41.722 -53.821 148.454 iso= 45.452 + + Orientation: + X 0.4238202 0.9019477 -0.0828664 + Y -0.8919105 0.3996656 -0.2115730 + Z -0.1577089 0.1635783 0.9738429 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.063 4.466 0.377 + 6.587 251.225 3.976 + 3.263 3.097 237.610 + +Paramagnetic contribution to the shielding tensor (ppm): + -115.711 11.482 4.480 + 7.965 -102.121 -3.984 + -1.388 -2.944 -106.699 + +Total shielding tensor (ppm): + 137.352 15.948 4.856 + 14.553 149.104 -0.007 + 1.875 0.153 130.911 + + + Diagonalized sT*s matrix: + + sDSO 245.787 238.659 257.451 iso= 247.299 + sPSO -120.307 -106.478 -97.745 iso= -108.177 + --------------- --------------- --------------- + Total 125.480 132.181 159.706 iso= 139.122 + + Orientation: + X 0.7516720 0.3369505 0.5669687 + Y -0.4799302 -0.3102047 0.8206339 + Z -0.4523894 0.8889530 0.0714595 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.068 -0.270 6.759 + 2.039 255.151 5.415 + 3.170 10.271 228.178 + +Paramagnetic contribution to the shielding tensor (ppm): + -131.349 -2.680 -11.165 + -7.779 -112.804 -2.320 + -1.613 4.734 -93.216 + +Total shielding tensor (ppm): + 121.719 -2.950 -4.405 + -5.740 142.347 3.095 + 1.557 15.006 134.962 + + + Diagonalized sT*s matrix: + + sDSO 252.759 230.158 253.480 iso= 245.465 + sPSO -131.930 -101.088 -104.351 iso= -112.456 + --------------- --------------- --------------- + Total 120.829 129.069 149.129 iso= 133.009 + + Orientation: + X 0.9753763 -0.1576803 -0.1542010 + Y 0.2138980 0.5059360 0.8356293 + Z -0.0537465 -0.8480364 0.5272055 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 243.770 -3.871 0.945 + 0.584 278.090 1.865 + 0.186 1.048 260.278 + +Paramagnetic contribution to the shielding tensor (ppm): + -105.405 2.034 1.182 + 1.577 -258.495 -47.155 + -3.481 -38.181 -339.279 + +Total shielding tensor (ppm): + 138.365 -1.837 2.127 + 2.161 19.595 -45.290 + -3.295 -37.134 -79.001 + + + Diagonalized sT*s matrix: + + sDSO 275.909 262.381 243.847 iso= 260.713 + sPSO -241.930 -355.338 -105.911 iso= -234.393 + --------------- --------------- --------------- + Total 33.979 -92.957 137.936 iso= 26.319 + + Orientation: + X 0.0117994 -0.0401894 -0.9991224 + Y 0.9609633 0.2766759 0.0002195 + Z -0.2764242 0.9601225 -0.0418852 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 233.556 -2.067 0.766 + -2.287 272.649 -6.810 + 1.789 -4.294 258.410 + +Paramagnetic contribution to the shielding tensor (ppm): + -83.109 -3.426 0.128 + 2.263 -224.172 -45.613 + -2.603 -54.732 -271.963 + +Total shielding tensor (ppm): + 150.448 -5.493 0.893 + -0.024 48.477 -52.423 + -0.814 -59.026 -13.553 + + + Diagonalized sT*s matrix: + + sDSO 256.708 274.017 233.891 iso= 254.872 + sPSO -301.910 -193.963 -83.371 iso= -193.081 + --------------- --------------- --------------- + Total -45.202 80.054 150.519 iso= 61.790 + + Orientation: + X 0.0096307 0.0479647 -0.9988026 + Y 0.4239821 0.9044230 0.0475205 + Z 0.9056194 -0.4239321 -0.0116259 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.657 6.870 2.352 + 5.141 22.005 -6.704 + 2.951 -6.416 18.273 + +Paramagnetic contribution to the shielding tensor (ppm): + -17.064 -5.410 -3.256 + -3.474 4.450 6.148 + -5.325 5.461 6.604 + +Total shielding tensor (ppm): + 26.592 1.459 -0.903 + 1.668 26.454 -0.556 + -2.373 -0.955 24.877 + + + Diagonalized sT*s matrix: + + sDSO 28.533 16.536 38.865 iso= 27.978 + sPSO -4.662 8.677 -10.027 iso= -2.004 + --------------- --------------- --------------- + Total 23.871 25.214 28.838 iso= 25.974 + + Orientation: + X 0.5399196 0.4532259 0.7092765 + Y -0.0960648 -0.8039687 0.5868610 + Z 0.8362167 -0.3849943 -0.3905394 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.892 2.834 2.145 + -3.068 34.045 -7.045 + 2.831 -5.190 31.431 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.978 -0.143 -5.849 + 4.246 -7.368 5.437 + -4.220 4.342 -8.297 + +Total shielding tensor (ppm): + 27.914 2.690 -3.704 + 1.177 26.677 -1.608 + -1.390 -0.848 23.134 + + + Diagonalized sT*s matrix: + + sDSO 32.677 33.031 35.660 iso= 33.789 + sPSO -10.673 -7.703 -5.267 iso= -7.881 + --------------- --------------- --------------- + Total 22.004 25.329 30.392 iso= 25.908 + + Orientation: + X 0.3853116 0.5249301 0.7589357 + Y 0.1064281 -0.8422302 0.5285086 + Z 0.9166286 -0.1228684 -0.3803884 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.097 -4.696 5.458 + -1.315 29.573 -8.694 + 5.902 -10.306 30.339 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.399 6.746 -5.415 + 3.278 -5.052 8.474 + -5.291 10.082 -6.162 + +Total shielding tensor (ppm): + 26.698 2.049 0.044 + 1.963 24.521 -0.220 + 0.611 -0.225 24.178 + + + Diagonalized sT*s matrix: + + sDSO 26.367 37.866 31.777 iso= 32.003 + sPSO -3.171 -13.564 -3.877 iso= -6.871 + --------------- --------------- --------------- + Total 23.195 24.302 27.900 iso= 25.132 + + Orientation: + X -0.4892170 0.1441918 -0.8601601 + Y 0.7999457 -0.3187642 -0.5084056 + Z 0.3474962 0.9368021 -0.0405993 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.326 1.561 -1.501 + 4.172 29.340 -0.048 + -5.304 -1.211 38.122 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.089 -1.496 1.280 + -5.065 -2.614 -1.255 + 4.856 0.104 -5.255 + +Total shielding tensor (ppm): + 27.237 0.065 -0.222 + -0.893 26.726 -1.302 + -0.448 -1.107 32.867 + + + Diagonalized sT*s matrix: + + sDSO 31.819 30.584 38.384 iso= 33.596 + sPSO -5.550 -3.129 -5.278 iso= -4.652 + --------------- --------------- --------------- + Total 26.268 27.456 33.106 iso= 28.943 + + Orientation: + X 0.4311174 0.9012494 -0.0434428 + Y 0.8837055 -0.4314684 -0.1813827 + Z 0.1822152 -0.0398066 0.9824526 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.620 -5.178 2.476 + -5.522 34.428 -4.056 + -1.046 -4.784 29.222 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.895 3.060 -0.505 + 3.528 -2.075 2.206 + 3.550 2.692 -2.726 + +Total shielding tensor (ppm): + 27.725 -2.118 1.970 + -1.994 32.353 -1.850 + 2.505 -2.092 26.496 + + + Diagonalized sT*s matrix: + + sDSO 28.310 24.684 39.277 iso= 30.757 + sPSO -3.537 3.032 -5.192 iso= -1.899 + --------------- --------------- --------------- + Total 24.773 27.717 34.085 iso= 28.858 + + Orientation: + X -0.5746328 -0.7162936 0.3958797 + Y 0.0537491 -0.5157030 -0.8550798 + Z 0.8166445 -0.4700787 0.3348400 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.377 1.304 -7.866 + -1.991 26.378 3.664 + -6.793 4.035 35.765 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.430 -1.899 4.999 + 1.807 1.541 -1.761 + 3.802 -1.706 -5.708 + +Total shielding tensor (ppm): + 29.947 -0.594 -2.868 + -0.184 27.919 1.903 + -2.991 2.329 30.057 + + + Diagonalized sT*s matrix: + + sDSO 24.049 27.329 41.142 iso= 30.840 + sPSO 1.996 1.026 -7.620 iso= -1.533 + --------------- --------------- --------------- + Total 26.045 28.355 33.522 iso= 29.307 + + Orientation: + X -0.4168198 0.6632200 -0.6216112 + Y 0.6388318 0.7002205 0.3187243 + Z -0.6466492 0.2642544 0.7155518 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.324 4.507 3.223 + 1.418 42.324 7.792 + 2.226 7.956 15.693 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.221 -5.435 -2.899 + -1.678 -16.372 -7.379 + -1.576 -7.781 7.737 + +Total shielding tensor (ppm): + 26.545 -0.928 0.324 + -0.260 25.951 0.412 + 0.650 0.175 23.430 + + + Diagonalized sT*s matrix: + + sDSO 13.559 43.256 27.526 iso= 28.114 + sPSO 9.741 -17.561 -0.593 iso= -2.805 + --------------- --------------- --------------- + Total 23.300 25.695 26.933 iso= 25.309 + + Orientation: + X -0.1708707 0.4805414 -0.8601646 + Y -0.1480444 0.8505711 0.5045907 + Z 0.9741078 0.2135623 -0.0741962 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.122 4.616 5.051 + 7.563 27.932 4.367 + 5.344 4.115 15.254 + +Paramagnetic contribution to the shielding tensor (ppm): + -16.165 -4.886 -4.674 + -8.592 -1.473 -3.898 + -4.865 -3.708 8.310 + +Total shielding tensor (ppm): + 25.957 -0.270 0.377 + -1.029 26.459 0.469 + 0.479 0.408 23.563 + + + Diagonalized sT*s matrix: + + sDSO 13.716 44.850 26.741 iso= 28.436 + sPSO 9.673 -19.169 0.168 iso= -3.109 + --------------- --------------- --------------- + Total 23.389 25.681 26.909 iso= 25.327 + + Orientation: + X -0.2033132 0.8048972 -0.5574982 + Y -0.1826581 0.5282146 0.8292318 + Z 0.9619250 0.2704253 0.0396279 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.318 -7.521 5.317 + -3.427 28.651 -3.594 + 4.919 -1.960 30.971 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.156 6.605 -1.972 + 1.722 0.283 1.592 + -1.510 -0.155 -3.928 + +Total shielding tensor (ppm): + 31.162 -0.917 3.345 + -1.705 28.935 -2.002 + 3.409 -2.114 27.044 + + + Diagonalized sT*s matrix: + + sDSO 27.782 25.591 41.569 iso= 31.647 + sPSO -3.004 2.772 -7.569 iso= -2.600 + --------------- --------------- --------------- + Total 24.778 28.363 33.999 iso= 29.047 + + Orientation: + X -0.3975207 0.4912367 -0.7750250 + Y 0.3003395 0.8677595 0.3959667 + Z 0.8670487 -0.0753657 -0.4924901 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.636 -1.539 -6.707 + 0.861 26.306 4.648 + -5.766 1.007 34.861 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.701 1.739 3.477 + -1.331 1.736 -3.097 + 2.309 0.807 -5.560 + +Total shielding tensor (ppm): + 29.935 0.200 -3.230 + -0.470 28.042 1.551 + -3.457 1.814 29.301 + + + Diagonalized sT*s matrix: + + sDSO 25.999 27.583 40.221 iso= 31.268 + sPSO -0.349 0.767 -6.944 iso= -2.175 + --------------- --------------- --------------- + Total 25.650 28.350 33.277 iso= 29.092 + + Orientation: + X -0.5366154 0.4792890 -0.6944969 + Y 0.4606085 0.8559754 0.2348318 + Z -0.7070246 0.1938769 0.6800941 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.275 1.533 -1.458 + 0.208 31.271 1.613 + -2.414 6.072 40.809 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.464 -1.485 0.229 + 0.767 -3.213 -2.871 + 1.470 -9.456 -10.780 + +Total shielding tensor (ppm): + 27.811 0.048 -1.230 + 0.975 28.059 -1.258 + -0.944 -3.385 30.028 + + + Diagonalized sT*s matrix: + + sDSO 38.134 33.741 35.480 iso= 35.785 + sPSO -11.640 -6.247 -3.570 iso= -7.152 + --------------- --------------- --------------- + Total 26.494 27.495 31.909 iso= 28.633 + + Orientation: + X 0.1735240 0.9446147 -0.2785544 + Y 0.7882093 -0.3027838 -0.5357688 + Z 0.5904368 0.1265904 0.7970943 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.605 -0.252 -0.018 + 0.330 32.824 3.999 + 1.017 1.506 43.756 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.458 -0.340 0.016 + -0.986 -4.448 -4.191 + -1.269 -0.060 -21.143 + +Total shielding tensor (ppm): + 25.147 -0.593 -0.002 + -0.655 28.376 -0.192 + -0.252 1.446 22.613 + + + Diagonalized sT*s matrix: + + sDSO 43.198 25.856 33.130 iso= 34.061 + sPSO -20.653 -0.825 -4.571 iso= -8.683 + --------------- --------------- --------------- + Total 22.546 25.031 28.559 iso= 25.379 + + Orientation: + X 0.0209431 -0.9828400 0.1832676 + Y -0.0884066 -0.1844103 -0.9788652 + Z 0.9958643 0.0042984 -0.0907516 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 21.212 -1.130 0.021 + -1.555 30.953 -3.245 + 1.660 -0.716 41.901 + +Paramagnetic contribution to the shielding tensor (ppm): + 4.278 1.229 0.145 + 1.401 -2.011 -1.224 + -1.741 -0.969 -18.293 + +Total shielding tensor (ppm): + 25.491 0.099 0.166 + -0.154 28.942 -4.469 + -0.082 -1.685 23.608 + + + Diagonalized sT*s matrix: + + sDSO 38.220 21.186 34.661 iso= 31.356 + sPSO -16.011 4.305 -4.319 iso= -5.342 + --------------- --------------- --------------- + Total 22.209 25.491 30.342 iso= 26.014 + + Orientation: + X -0.0122280 -0.9998686 0.0106461 + Y 0.4391465 -0.0149351 -0.8982913 + Z 0.8983322 -0.0063091 0.4392714 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 13.666 -0.897 -0.628 + -1.864 42.308 5.806 + 0.543 6.321 29.260 + +Paramagnetic contribution to the shielding tensor (ppm): + 11.356 0.281 0.562 + 1.655 -12.826 -6.552 + -0.571 -9.037 -5.597 + +Total shielding tensor (ppm): + 25.022 -0.616 -0.065 + -0.209 29.482 -0.746 + -0.028 -2.716 23.663 + + + Diagonalized sT*s matrix: + + sDSO 32.833 13.704 38.696 iso= 28.411 + sPSO -9.657 11.301 -8.710 iso= -2.356 + --------------- --------------- --------------- + Total 23.176 25.005 29.986 iso= 26.056 + + Orientation: + X 0.0846089 0.9936684 -0.0739215 + Y 0.2506332 0.0505788 0.9667599 + Z 0.9643777 -0.1003236 -0.2447669 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 59.063 152.692 + 1 C 30.875 162.979 + 2 C 132.933 14.124 + 3 C 140.357 25.478 + 4 C 45.269 153.520 + 5 C 45.452 154.504 + 6 C 139.122 30.875 + 7 C 133.009 24.180 + 8 C 26.319 167.425 + 9 C 61.790 133.094 + 10 H 25.974 4.296 + 11 H 25.908 6.726 + 12 H 25.132 4.151 + 13 H 28.943 6.244 + 14 H 28.858 7.841 + 15 H 29.307 6.322 + 16 H 25.309 2.435 + 17 H 25.327 2.374 + 18 H 29.047 7.429 + 19 H 29.092 6.277 + 20 H 28.633 4.914 + 21 H 25.379 4.771 + 22 H 26.014 6.492 + 23 H 26.056 5.895 + + +NMR shielding tensor and spin rotation calculation done in 2.3 sec + +Maximum memory used throughout the entire PROP-calculation: 144.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 140.330 sec (= 2.339 min) +Startup calculation ... 4.347 sec (= 0.072 min) 3.1 % +SCF iterations ... 68.569 sec (= 1.143 min) 48.9 % +Property integrals ... 57.820 sec (= 0.964 min) 41.2 % +SCF Response ... 6.310 sec (= 0.105 min) 4.5 % +Property calculations ... 3.284 sec (= 0.055 min) 2.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 62 msec diff --git a/Butadien/p_{0,8}/orca_opt.out b/Butadien/p_{0,8}/orca_opt.out new file mode 100644 index 0000000..12c7900 --- /dev/null +++ b/Butadien/p_{0,8}/orca_opt.out @@ -0,0 +1,9963 @@ + + ***************** + * 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 13:00:35 2026 + * Host name: algochem-pc1 + * Process ID: 38831 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} + *********************************** + + + +*************************************** +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) 1.3082 0.843815 + 2. B(C 2,C 1) 1.4485 0.503906 + 3. B(C 3,C 2) 1.5432 0.355867 + 4. B(C 4,C 3) 1.4653 0.473777 + 5. B(C 5,C 4) 1.3093 0.840404 + 6. B(C 6,C 5) 1.4710 0.464070 + 7. B(C 7,C 2) 1.4591 0.484693 + 8. B(C 7,C 6) 1.5521 0.344461 + 9. B(C 8,C 7) 1.4802 0.448588 + 10. B(C 9,C 8) 1.3517 0.719212 + 11. B(H 10,C 0) 1.1203 0.322109 + 12. B(H 11,C 0) 1.0762 0.378850 + 13. B(H 12,C 1) 1.1298 0.311075 + 14. B(H 13,C 2) 1.1492 0.289669 + 15. B(H 14,C 3) 1.1126 0.331433 + 16. B(H 15,C 3) 1.1070 0.338306 + 17. B(H 16,C 4) 1.1005 0.346495 + 18. B(H 17,C 5) 1.1045 0.341432 + 19. B(H 18,C 6) 1.0874 0.363520 + 20. B(H 19,C 6) 1.1030 0.343254 + 21. B(H 20,C 7) 1.1431 0.296272 + 22. B(H 21,C 8) 1.0880 0.362810 + 23. B(H 22,C 9) 1.0859 0.365578 + 24. B(H 23,C 9) 1.0756 0.379620 + 25. A(C 1,C 0,H 11) 127.5276 0.375246 + 26. A(H 10,C 0,H 11) 112.3031 0.288084 + 27. A(C 1,C 0,H 10) 120.1689 0.364925 + 28. A(C 0,C 1,H 12) 113.7647 0.362757 + 29. A(C 2,C 1,H 12) 114.3196 0.332606 + 30. A(C 0,C 1,C 2) 131.9157 0.442036 + 31. A(C 3,C 2,H 13) 103.9535 0.310559 + 32. A(C 1,C 2,C 3) 106.9842 0.379370 + 33. A(C 1,C 2,H 13) 106.1286 0.328707 + 34. A(C 7,C 2,H 13) 107.7991 0.326607 + 35. A(C 3,C 2,C 7) 107.6797 0.376826 + 36. A(C 1,C 2,C 7) 122.7973 0.400402 + 37. A(C 2,C 3,C 4) 108.9009 0.375346 + 38. A(C 2,C 3,H 15) 106.6307 0.318481 + 39. A(C 4,C 3,H 15) 111.1928 0.333837 + 40. A(C 4,C 3,H 14) 113.1667 0.332702 + 41. A(C 2,C 3,H 14) 108.0789 0.317417 + 42. A(H 14,C 3,H 15) 108.6196 0.284306 + 43. A(C 5,C 4,H 16) 116.3162 0.369264 + 44. A(C 3,C 4,H 16) 116.8716 0.335166 + 45. A(C 3,C 4,C 5) 126.8123 0.436825 + 46. A(C 4,C 5,H 17) 120.7074 0.368331 + 47. A(C 4,C 5,C 6) 120.5495 0.435199 + 48. A(C 6,C 5,H 17) 118.7431 0.333200 + 49. A(C 7,C 6,H 18) 108.0681 0.320532 + 50. A(C 5,C 6,H 18) 110.2094 0.336690 + 51. A(H 18,C 6,H 19) 115.5999 0.289090 + 52. A(C 5,C 6,C 7) 106.9572 0.371914 + 53. A(C 7,C 6,H 19) 104.1644 0.317545 + 54. A(C 5,C 6,H 19) 111.2737 0.333495 + 55. A(C 6,C 7,C 8) 109.0592 0.369749 + 56. A(C 2,C 7,C 8) 118.9279 0.392313 + 57. A(C 2,C 7,C 6) 105.2774 0.374712 + 58. A(C 8,C 7,H 20) 107.5688 0.323674 + 59. A(C 6,C 7,H 20) 101.3821 0.310056 + 60. A(C 2,C 7,H 20) 113.1148 0.327822 + 61. A(C 7,C 8,C 9) 122.5509 0.420652 + 62. A(C 9,C 8,H 21) 120.5951 0.362389 + 63. A(C 7,C 8,H 21) 116.8540 0.334686 + 64. A(H 22,C 9,H 23) 125.1383 0.293965 + 65. A(C 8,C 9,H 23) 118.0153 0.365207 + 66. A(C 8,C 9,H 22) 116.8464 0.362860 + 67. D(C 2,C 1,C 0,H 10) 179.9733 0.052069 + 68. D(C 2,C 1,C 0,H 11) -0.3001 0.052069 + 69. D(H 12,C 1,C 0,H 11) 179.7035 0.052069 + 70. D(H 12,C 1,C 0,H 10) -0.0230 0.052069 + 71. D(C 3,C 2,C 1,H 12) -55.6206 0.018750 + 72. D(C 3,C 2,C 1,C 0) 124.3831 0.018750 + 73. D(H 13,C 2,C 1,C 0) -125.0816 0.018750 + 74. D(C 7,C 2,C 1,H 12) 179.3093 0.018750 + 75. D(C 7,C 2,C 1,C 0) -0.6870 0.018750 + 76. D(H 14,C 3,C 2,C 7) -168.3779 0.010177 + 77. D(H 14,C 3,C 2,C 1) 57.8492 0.010177 + 78. D(C 4,C 3,C 2,H 13) 69.1254 0.010177 + 79. D(C 4,C 3,C 2,C 7) -45.0660 0.010177 + 80. D(H 14,C 3,C 2,H 13) -54.1864 0.010177 + 81. D(C 4,C 3,C 2,C 1) -178.8389 0.010177 + 82. D(H 16,C 4,C 3,H 14) -51.7485 0.016549 + 83. D(H 16,C 4,C 3,C 2) -171.9668 0.016549 + 84. D(C 5,C 4,C 3,H 15) -109.1732 0.016549 + 85. D(C 5,C 4,C 3,H 14) 128.2526 0.016549 + 86. D(C 5,C 4,C 3,C 2) 8.0342 0.016549 + 87. D(H 17,C 5,C 4,H 16) -0.0040 0.051601 + 88. D(C 6,C 5,C 4,H 16) 179.9955 0.051601 + 89. D(H 17,C 5,C 4,C 3) 179.9949 0.051601 + 90. D(C 6,C 5,C 4,C 3) -0.0056 0.051601 + 91. D(H 19,C 6,C 5,C 4) -86.4334 0.015877 + 92. D(H 18,C 6,C 5,H 17) -36.0341 0.015877 + 93. D(H 18,C 6,C 5,C 4) 143.9664 0.015877 + 94. D(C 7,C 6,C 5,H 17) -153.2766 0.015877 + 95. D(C 7,C 6,C 5,C 4) 26.7239 0.015877 + 96. D(C 6,C 7,C 2,C 3) 73.6266 0.018578 + 97. D(C 6,C 7,C 2,C 1) -161.6142 0.018578 + 98. D(C 8,C 7,C 6,H 19) -73.7924 0.010000 + 99. D(C 8,C 7,C 6,H 18) 49.6488 0.010000 + 100. D(C 2,C 7,C 6,H 19) 54.8808 0.010000 + 101. D(C 2,C 7,C 6,H 18) 178.3220 0.010000 + 102. D(C 2,C 7,C 6,C 5) -63.0343 0.010000 + 103. D(C 8,C 7,C 2,H 13) 84.5541 0.018578 + 104. D(C 8,C 7,C 6,C 5) 168.2925 0.010000 + 105. D(C 8,C 7,C 2,C 3) -163.8447 0.018578 + 106. D(C 8,C 7,C 2,C 1) -39.0855 0.018578 + 107. D(C 6,C 7,C 2,H 13) -37.9746 0.018578 + 108. D(H 21,C 8,C 7,C 6) 63.5560 0.014841 + 109. D(H 21,C 8,C 7,C 2) -57.0713 0.014841 + 110. D(C 9,C 8,C 7,H 20) -7.2716 0.014841 + 111. D(C 9,C 8,C 7,C 6) -116.4433 0.014841 + 112. D(C 9,C 8,C 7,C 2) 122.9293 0.014841 + 113. D(H 23,C 9,C 8,H 21) 0.0025 0.036603 + 114. D(H 23,C 9,C 8,C 7) -179.9981 0.036603 + 115. D(H 22,C 9,C 8,H 21) -179.9988 0.036603 + 116. D(H 22,C 9,C 8,C 7) 0.0005 0.036603 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 116 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.567953 0.878273 0.230609 + C 1.884471 -0.208013 0.484023 + C 0.490523 -0.544200 0.278738 + C 0.457800 -1.831569 -0.571635 + C -0.938190 -2.195251 -0.828739 + C -1.999419 -1.482242 -0.546460 + C -1.866473 -0.166129 0.096871 + C -0.471705 0.390552 -0.295177 + C -0.396912 1.818964 0.085617 + C -0.249316 2.807472 -0.824404 + H 3.660310 0.926004 0.474865 + H 2.208022 1.791090 -0.211415 + H 2.498807 -1.034383 0.949036 + H 0.088509 -0.877929 1.302346 + H 1.022203 -2.620094 -0.026185 + H 0.991728 -1.602507 -1.513913 + H -1.118177 -3.168769 -1.309292 + H -3.010516 -1.856495 -0.786287 + H -2.621675 0.516713 -0.285089 + H -1.820638 -0.260212 1.194937 + H -0.521075 0.339731 -1.436088 + H -0.466522 2.049006 1.146697 + H -0.186327 2.509167 -1.866615 + H -0.203380 3.820822 -0.466645 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.852728 1.659695 0.435788 + 1 C 6.0000 0 12.011 3.561134 -0.393088 0.914671 + 2 C 6.0000 0 12.011 0.926954 -1.028389 0.526738 + 3 C 6.0000 0 12.011 0.865117 -3.461164 -1.080234 + 4 C 6.0000 0 12.011 -1.772922 -4.148423 -1.566090 + 5 C 6.0000 0 12.011 -3.778354 -2.801031 -1.032660 + 6 C 6.0000 0 12.011 -3.527123 -0.313938 0.183060 + 7 C 6.0000 0 12.011 -0.891393 0.738036 -0.557804 + 8 C 6.0000 0 12.011 -0.750055 3.437344 0.161793 + 9 C 6.0000 0 12.011 -0.471139 5.305353 -1.557898 + 10 H 1.0000 0 1.008 6.916983 1.749894 0.897365 + 11 H 1.0000 0 1.008 4.172557 3.384670 -0.399516 + 12 H 1.0000 0 1.008 4.722061 -1.954701 1.793418 + 13 H 1.0000 0 1.008 0.167258 -1.659045 2.461077 + 14 H 1.0000 0 1.008 1.931684 -4.951260 -0.049482 + 15 H 1.0000 0 1.008 1.874094 -3.028299 -2.860881 + 16 H 1.0000 0 1.008 -2.113048 -5.988106 -2.474203 + 17 H 1.0000 0 1.008 -5.689051 -3.508267 -1.485867 + 18 H 1.0000 0 1.008 -4.954248 0.976446 -0.538740 + 19 H 1.0000 0 1.008 -3.440507 -0.491729 2.258104 + 20 H 1.0000 0 1.008 -0.984689 0.641999 -2.713813 + 21 H 1.0000 0 1.008 -0.881599 3.872060 2.166943 + 22 H 1.0000 0 1.008 -0.352107 4.741638 -3.527391 + 23 H 1.0000 0 1.008 -0.384333 7.220307 -0.881831 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.308198598652 0.00000000 0.00000000 + C 2 1 0 1.448535348860 131.91574594 0.00000000 + C 3 2 1 1.543218706476 106.98418721 124.38305482 + C 4 3 2 1.465317420916 108.90085843 181.16109914 + C 5 4 3 1.309301439075 126.81228692 8.03423788 + C 6 5 4 1.470953039103 120.54953658 0.00000000 + C 3 2 1 1.459117011316 122.79727283 359.31295526 + C 8 3 2 1.480188807223 118.92792793 320.91447309 + C 9 8 3 1.351691853094 122.55088490 122.92929642 + H 1 2 3 1.120349524633 120.16888462 179.97333588 + H 1 2 3 1.076183263588 127.52756710 359.69988042 + H 2 1 3 1.129837682132 113.76468768 180.00364164 + H 3 2 1 1.149244812606 106.12861945 234.91836153 + H 4 3 2 1.112581738361 108.07892510 57.84922137 + H 4 3 2 1.106994281066 106.63071262 301.23152573 + H 5 4 3 1.100483440267 116.87156096 188.03316576 + H 6 5 4 1.104490580017 120.70736322 179.99489563 + H 7 6 5 1.087426640913 110.20940813 143.96642499 + H 7 6 5 1.103041884277 111.27370648 273.56664732 + H 8 3 2 1.143108954064 113.11476599 88.56814426 + H 9 8 3 1.087959392746 116.85401347 302.92866254 + H 10 9 8 1.085890075315 116.84640809 0.00000000 + H 10 9 8 1.075629973865 118.01527088 180.00186123 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.472137080233 0.00000000 0.00000000 + C 2 1 0 2.737335104650 131.91574594 0.00000000 + C 3 2 1 2.916260719985 106.98418721 124.38305482 + C 4 3 2 2.769048624795 108.90085843 181.16109914 + C 5 4 3 2.474221146600 126.81228692 8.03423788 + C 6 5 4 2.779698399764 120.54953658 0.00000000 + C 3 2 1 2.757331548734 122.79727283 359.31295526 + C 8 3 2 2.797151472148 118.92792793 320.91447309 + C 9 8 3 2.554327419800 122.55088490 122.92929642 + H 1 2 3 2.117153775826 120.16888462 179.97333588 + H 1 2 3 2.033691638090 127.52756710 359.69988042 + H 2 1 3 2.135083795014 113.76468768 180.00364164 + H 3 2 1 2.171757956654 106.12861945 234.91836153 + H 4 3 2 2.102474787104 108.07892510 57.84922137 + H 4 3 2 2.091916023031 106.63071262 301.23152573 + H 5 4 3 2.079612317020 116.87156096 188.03316576 + H 6 5 4 2.087184713729 120.70736322 179.99489563 + H 7 6 5 2.054938542056 110.20940813 143.96642499 + H 7 6 5 2.084447075529 111.27370648 273.56664732 + H 8 3 2 2.160162864415 113.11476599 88.56814426 + H 9 8 3 2.055945297117 116.85401347 302.92866254 + H 10 9 8 2.052034853888 116.84640809 0.00000000 + H 10 9 8 2.032646072042 118.01527088 180.00186123 + +--------------------- +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 ... 4913 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12414 + la=0 lb=0: 1611 shell pairs + la=1 lb=0: 1841 shell pairs + la=1 lb=1: 548 shell pairs + la=2 lb=0: 539 shell pairs + la=2 lb=1: 321 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 = 9.56 + MB left = 4086.44 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 522.130020488997 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.887e-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 ... 104252 +Total number of batches ... 1638 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4344 +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 .... 522.1300204890 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 = 73.992274935 + EX = -55.289895475 + EC = -2.435701308 + EX+EC = -57.725596784 +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 -388.3402325085015718 0.00e+00 9.71e-03 6.44e-02 1.39e-01 0.700 0.2 + 2 -388.4573120125771766 -1.17e-01 7.12e-03 3.90e-02 6.95e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.5002835142271351 -4.30e-02 2.93e-03 1.26e-02 2.32e-02 0.700 0.2 + 4 -388.5250873654997577 -2.48e-02 4.79e-03 2.46e-02 9.15e-03 0.000 0.1 + 5 -388.5802588047017707 -5.52e-02 1.20e-03 7.78e-03 6.08e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5807431125442690 -4.84e-04 4.33e-04 2.98e-03 1.26e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -388.5807755193243338 -3.24e-05 3.11e-04 2.46e-03 1.98e-04 0.1 + 8 -388.5807734060765597 2.11e-06 1.08e-04 1.55e-03 5.52e-04 0.1 + 9 -388.5807784446227515 -5.04e-06 1.37e-04 9.40e-04 2.09e-04 0.1 + 10 -388.5807780256560591 4.19e-07 5.83e-05 4.16e-04 1.13e-04 0.1 + 11 -388.5807794847057721 -1.46e-06 2.08e-05 1.36e-04 1.89e-05 0.1 + 12 -388.5807794741477892 1.06e-08 8.23e-06 7.37e-05 4.02e-05 0.1 + 13 -388.5807795050603772 -3.09e-08 9.66e-06 8.39e-05 1.53e-05 0.1 + 14 -388.5807795076931370 -2.63e-09 4.77e-06 3.48e-05 1.05e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.58077951208998 Eh -10573.82057 eV + +Components: +Nuclear Repulsion : 522.13002048899682 Eh 14207.88017 eV +Electronic Energy : -910.71080000108680 Eh -24781.70075 eV +One Electron Energy: -1558.18012275962769 Eh -42400.23673 eV +Two Electron Energy: 647.46932275854090 Eh 17618.53598 eV + +Virial components: +Potential Energy : -773.19183309776213 Eh -21039.61941 eV +Kinetic Energy : 384.61105358567215 Eh 10465.79884 eV +Virial Ratio : 2.01032140363468 + +DFT components: +N(Alpha) : 37.000042322271 electrons +N(Beta) : 37.000042322271 electrons +N(Total) : 74.000084644543 electrons +E(X) : -56.471640465084 Eh +E(C) : -2.444991403522 Eh +E(XC) : -58.916631868607 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.6328e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4751e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7685e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2597e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0490e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7105e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902924 -269.4722 + 1 2.0000 -9.900636 -269.4100 + 2 2.0000 -9.900093 -269.3952 + 3 2.0000 -9.896191 -269.2891 + 4 2.0000 -9.894031 -269.2303 + 5 2.0000 -9.891029 -269.1486 + 6 2.0000 -9.887397 -269.0497 + 7 2.0000 -9.886611 -269.0284 + 8 2.0000 -9.885825 -269.0070 + 9 2.0000 -9.878045 -268.7953 + 10 2.0000 -0.788732 -21.4625 + 11 2.0000 -0.710151 -19.3242 + 12 2.0000 -0.705334 -19.1931 + 13 2.0000 -0.655090 -17.8259 + 14 2.0000 -0.643470 -17.5097 + 15 2.0000 -0.558947 -15.2097 + 16 2.0000 -0.555384 -15.1128 + 17 2.0000 -0.506710 -13.7883 + 18 2.0000 -0.483639 -13.1605 + 19 2.0000 -0.464857 -12.6494 + 20 2.0000 -0.437127 -11.8948 + 21 2.0000 -0.422055 -11.4847 + 22 2.0000 -0.398603 -10.8465 + 23 2.0000 -0.395762 -10.7692 + 24 2.0000 -0.376800 -10.2532 + 25 2.0000 -0.369275 -10.0485 + 26 2.0000 -0.353609 -9.6222 + 27 2.0000 -0.347035 -9.4433 + 28 2.0000 -0.332273 -9.0416 + 29 2.0000 -0.316809 -8.6208 + 30 2.0000 -0.311365 -8.4727 + 31 2.0000 -0.291390 -7.9291 + 32 2.0000 -0.283204 -7.7064 + 33 2.0000 -0.267443 -7.2775 + 34 2.0000 -0.226055 -6.1513 + 35 2.0000 -0.222791 -6.0625 + 36 2.0000 -0.209918 -5.7122 + 37 0.0000 -0.028665 -0.7800 + 38 0.0000 -0.013072 -0.3557 + 39 0.0000 -0.005342 -0.1454 + 40 0.0000 0.032585 0.8867 + 41 0.0000 0.045003 1.2246 + 42 0.0000 0.058327 1.5872 + 43 0.0000 0.066811 1.8180 + 44 0.0000 0.080124 2.1803 + 45 0.0000 0.086066 2.3420 + 46 0.0000 0.102744 2.7958 + 47 0.0000 0.110041 2.9944 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.060960 + 1 C : -0.038555 + 2 C : -0.001503 + 3 C : 0.108220 + 4 C : -0.071140 + 5 C : -0.096868 + 6 C : 0.155052 + 7 C : -0.140845 + 8 C : -0.027746 + 9 C : -0.002770 + 10 H : 0.020877 + 11 H : 0.010168 + 12 H : 0.000700 + 13 H : 0.022057 + 14 H : 0.023218 + 15 H : 0.028991 + 16 H : -0.009924 + 17 H : -0.006993 + 18 H : 0.009801 + 19 H : 0.021890 + 20 H : 0.019245 + 21 H : -0.003452 + 22 H : 0.019627 + 23 H : 0.020909 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.122540 s : 3.122540 + pz : 0.999054 p : 2.913508 + px : 0.939391 + py : 0.975063 + dz2 : 0.001587 d : 0.024912 + dxz : 0.002207 + dyz : 0.004889 + dx2y2 : 0.009831 + dxy : 0.006398 + + 1 C s : 3.142132 s : 3.142132 + pz : 0.972631 p : 2.860127 + px : 0.963034 + py : 0.924461 + dz2 : 0.002367 d : 0.036297 + dxz : 0.006468 + dyz : 0.005684 + dx2y2 : 0.010341 + dxy : 0.011437 + + 2 C s : 2.972696 s : 2.972696 + pz : 0.991887 p : 2.983362 + px : 0.986233 + py : 1.005242 + dz2 : 0.008650 d : 0.045445 + dxz : 0.008520 + dyz : 0.007850 + dx2y2 : 0.011253 + dxy : 0.009173 + + 3 C s : 2.915643 s : 2.915643 + pz : 0.985516 p : 2.941140 + px : 1.000857 + py : 0.954766 + dz2 : 0.005969 d : 0.034998 + dxz : 0.008115 + dyz : 0.006229 + dx2y2 : 0.006964 + dxy : 0.007721 + + 4 C s : 3.154642 s : 3.154642 + pz : 0.983299 p : 2.881278 + px : 0.987352 + py : 0.910627 + dz2 : 0.002569 d : 0.035220 + dxz : 0.008100 + dyz : 0.003808 + dx2y2 : 0.011582 + dxy : 0.009161 + + 5 C s : 3.181207 s : 3.181207 + pz : 0.999027 p : 2.880289 + px : 0.894639 + py : 0.986623 + dz2 : 0.004215 d : 0.035372 + dxz : 0.005037 + dyz : 0.005326 + dx2y2 : 0.010569 + dxy : 0.010224 + + 6 C s : 2.910457 s : 2.910457 + pz : 0.987923 p : 2.899824 + px : 0.949828 + py : 0.962074 + dz2 : 0.009280 d : 0.034666 + dxz : 0.004215 + dyz : 0.005828 + dx2y2 : 0.006987 + dxy : 0.008356 + + 7 C s : 3.119901 s : 3.119901 + pz : 1.014921 p : 2.977201 + px : 0.987076 + py : 0.975205 + dz2 : 0.009897 d : 0.043742 + dxz : 0.005601 + dyz : 0.007034 + dx2y2 : 0.010505 + dxy : 0.010705 + + 8 C s : 3.170200 s : 3.170200 + pz : 0.919266 p : 2.824481 + px : 0.948195 + py : 0.957020 + dz2 : 0.010047 d : 0.033065 + dxz : 0.002413 + dyz : 0.008865 + dx2y2 : 0.005341 + dxy : 0.006399 + + 9 C s : 3.093883 s : 3.093883 + pz : 0.925927 p : 2.885775 + px : 1.023134 + py : 0.936714 + dz2 : 0.007578 d : 0.023112 + dxz : 0.002091 + dyz : 0.007336 + dx2y2 : 0.003597 + dxy : 0.002511 + + 10 H s : 0.956758 s : 0.956758 + pz : 0.005175 p : 0.022365 + px : 0.012818 + py : 0.004372 + + 11 H s : 0.964466 s : 0.964466 + pz : 0.006734 p : 0.025366 + px : 0.006580 + py : 0.012052 + + 12 H s : 0.977713 s : 0.977713 + pz : 0.006032 p : 0.021587 + px : 0.006565 + py : 0.008989 + + 13 H s : 0.957193 s : 0.957193 + pz : 0.010609 p : 0.020749 + px : 0.005190 + py : 0.004950 + + 14 H s : 0.954935 s : 0.954935 + pz : 0.006715 p : 0.021847 + px : 0.006516 + py : 0.008616 + + 15 H s : 0.948621 s : 0.948621 + pz : 0.010799 p : 0.022388 + px : 0.006773 + py : 0.004816 + + 16 H s : 0.987274 s : 0.987274 + pz : 0.006659 p : 0.022650 + px : 0.004088 + py : 0.011903 + + 17 H s : 0.984773 s : 0.984773 + pz : 0.005077 p : 0.022219 + px : 0.012335 + py : 0.004808 + + 18 H s : 0.967508 s : 0.967508 + pz : 0.005512 p : 0.022691 + px : 0.008670 + py : 0.008509 + + 19 H s : 0.954822 s : 0.954822 + pz : 0.013438 p : 0.023288 + px : 0.004941 + py : 0.004909 + + 20 H s : 0.960781 s : 0.960781 + pz : 0.012770 p : 0.019974 + px : 0.004058 + py : 0.003145 + + 21 H s : 0.980368 s : 0.980368 + pz : 0.013614 p : 0.023084 + px : 0.004961 + py : 0.004509 + + 22 H s : 0.956003 s : 0.956003 + pz : 0.013546 p : 0.024370 + px : 0.005622 + py : 0.005202 + + 23 H s : 0.954470 s : 0.954470 + pz : 0.005519 p : 0.024622 + px : 0.005761 + py : 0.013341 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.076998 + 1 C : -0.036353 + 2 C : -0.045886 + 3 C : -0.026254 + 4 C : -0.047737 + 5 C : -0.049060 + 6 C : -0.025073 + 7 C : -0.042441 + 8 C : -0.007943 + 9 C : -0.069323 + 10 H : 0.028450 + 11 H : 0.018306 + 12 H : 0.034062 + 13 H : 0.044973 + 14 H : 0.036159 + 15 H : 0.037781 + 16 H : 0.025690 + 17 H : 0.029113 + 18 H : 0.029607 + 19 H : 0.032397 + 20 H : 0.039478 + 21 H : 0.024139 + 22 H : 0.023245 + 23 H : 0.023668 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.882268 s : 2.882268 + pz : 1.012231 p : 3.124413 + px : 1.043828 + py : 1.068354 + dz2 : 0.004699 d : 0.070317 + dxz : 0.005519 + dyz : 0.012167 + dx2y2 : 0.028694 + dxy : 0.019239 + + 1 C s : 2.866228 s : 2.866228 + pz : 0.968325 p : 3.071787 + px : 1.038601 + py : 1.064861 + dz2 : 0.006470 d : 0.098339 + dxz : 0.014426 + dyz : 0.013474 + dx2y2 : 0.029613 + dxy : 0.034356 + + 2 C s : 2.824064 s : 2.824064 + pz : 1.030027 p : 3.104617 + px : 1.047114 + py : 1.027476 + dz2 : 0.021118 d : 0.117205 + dxz : 0.020586 + dyz : 0.021326 + dx2y2 : 0.030097 + dxy : 0.024079 + + 3 C s : 2.836773 s : 2.836773 + pz : 1.043182 p : 3.097948 + px : 1.038986 + py : 1.015779 + dz2 : 0.013913 d : 0.091533 + dxz : 0.021029 + dyz : 0.018071 + dx2y2 : 0.019777 + dxy : 0.018743 + + 4 C s : 2.858701 s : 2.858701 + pz : 0.993549 p : 3.093763 + px : 1.065612 + py : 1.034602 + dz2 : 0.006507 d : 0.095273 + dxz : 0.018316 + dyz : 0.009976 + dx2y2 : 0.034113 + dxy : 0.026361 + + 5 C s : 2.862590 s : 2.862590 + pz : 0.996147 p : 3.091771 + px : 1.062565 + py : 1.033059 + dz2 : 0.009622 d : 0.094699 + dxz : 0.012152 + dyz : 0.013141 + dx2y2 : 0.031635 + dxy : 0.028150 + + 6 C s : 2.835922 s : 2.835922 + pz : 1.047348 p : 3.098490 + px : 1.014780 + py : 1.036361 + dz2 : 0.025291 d : 0.090661 + dxz : 0.009049 + dyz : 0.015323 + dx2y2 : 0.018627 + dxy : 0.022372 + + 7 C s : 2.832834 s : 2.832834 + pz : 1.043950 p : 3.097797 + px : 1.020033 + py : 1.033814 + dz2 : 0.028408 d : 0.111810 + dxz : 0.012385 + dyz : 0.015992 + dx2y2 : 0.028051 + dxy : 0.026976 + + 8 C s : 2.881467 s : 2.881467 + pz : 1.064568 p : 3.038458 + px : 0.923556 + py : 1.050334 + dz2 : 0.027242 d : 0.088018 + dxz : 0.005139 + dyz : 0.026649 + dx2y2 : 0.014954 + dxy : 0.014034 + + 9 C s : 2.889293 s : 2.889293 + pz : 1.055160 p : 3.114919 + px : 1.004609 + py : 1.055150 + dz2 : 0.021619 d : 0.065111 + dxz : 0.004343 + dyz : 0.023003 + dx2y2 : 0.010945 + dxy : 0.005201 + + 10 H s : 0.908687 s : 0.908687 + pz : 0.014619 p : 0.062863 + px : 0.037656 + py : 0.010589 + + 11 H s : 0.906895 s : 0.906895 + pz : 0.020952 p : 0.074799 + px : 0.018332 + py : 0.035514 + + 12 H s : 0.904835 s : 0.904835 + pz : 0.016915 p : 0.061103 + px : 0.019382 + py : 0.024806 + + 13 H s : 0.894386 s : 0.894386 + pz : 0.032285 p : 0.060642 + px : 0.013999 + py : 0.014358 + + 14 H s : 0.899213 s : 0.899213 + pz : 0.019017 p : 0.064629 + px : 0.019031 + py : 0.026581 + + 15 H s : 0.895891 s : 0.895891 + pz : 0.033588 p : 0.066328 + px : 0.019075 + py : 0.013665 + + 16 H s : 0.907257 s : 0.907257 + pz : 0.019849 p : 0.067053 + px : 0.012910 + py : 0.034294 + + 17 H s : 0.904726 s : 0.904726 + pz : 0.015391 p : 0.066161 + px : 0.034732 + py : 0.016038 + + 18 H s : 0.901115 s : 0.901115 + pz : 0.016482 p : 0.069278 + px : 0.027750 + py : 0.025046 + + 19 H s : 0.898635 s : 0.898635 + pz : 0.041491 p : 0.068967 + px : 0.013408 + py : 0.014068 + + 20 H s : 0.899624 s : 0.899624 + pz : 0.039030 p : 0.060898 + px : 0.011937 + py : 0.009931 + + 21 H s : 0.906658 s : 0.906658 + pz : 0.040643 p : 0.069202 + px : 0.014288 + py : 0.014271 + + 22 H s : 0.905936 s : 0.905936 + pz : 0.040060 p : 0.070819 + px : 0.016371 + py : 0.014388 + + 23 H s : 0.904014 s : 0.904014 + pz : 0.016162 p : 0.072318 + px : 0.016939 + py : 0.039217 + + + + ***************************** + * 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 6.0610 6.0000 -0.0610 3.9456 3.9456 -0.0000 + 1 C 6.0386 6.0000 -0.0386 4.1105 4.1105 -0.0000 + 2 C 6.0015 6.0000 -0.0015 3.9869 3.9869 -0.0000 + 3 C 5.8918 6.0000 0.1082 3.9240 3.9240 0.0000 + 4 C 6.0711 6.0000 -0.0711 4.0212 4.0212 0.0000 + 5 C 6.0969 6.0000 -0.0969 4.0598 4.0598 0.0000 + 6 C 5.8449 6.0000 0.1551 3.8840 3.8840 0.0000 + 7 C 6.1408 6.0000 -0.1408 4.0654 4.0654 -0.0000 + 8 C 6.0277 6.0000 -0.0277 4.0667 4.0667 0.0000 + 9 C 6.0028 6.0000 -0.0028 3.9173 3.9173 -0.0000 + 10 H 0.9791 1.0000 0.0209 0.9678 0.9678 -0.0000 + 11 H 0.9898 1.0000 0.0102 1.0122 1.0122 0.0000 + 12 H 0.9993 1.0000 0.0007 0.9797 0.9797 0.0000 + 13 H 0.9779 1.0000 0.0221 0.9796 0.9796 -0.0000 + 14 H 0.9768 1.0000 0.0232 0.9868 0.9868 0.0000 + 15 H 0.9710 1.0000 0.0290 0.9915 0.9915 0.0000 + 16 H 1.0099 1.0000 -0.0099 0.9788 0.9788 0.0000 + 17 H 1.0070 1.0000 -0.0070 0.9787 0.9787 0.0000 + 18 H 0.9902 1.0000 0.0098 0.9884 0.9884 0.0000 + 19 H 0.9781 1.0000 0.0219 0.9944 0.9944 -0.0000 + 20 H 0.9808 1.0000 0.0192 0.9902 0.9902 -0.0000 + 21 H 1.0035 1.0000 -0.0035 0.9866 0.9866 0.0000 + 22 H 0.9804 1.0000 0.0196 0.9882 0.9882 -0.0000 + 23 H 0.9791 1.0000 0.0209 0.9756 0.9756 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0227 B( 0-C , 10-H ) : 0.9262 B( 0-C , 11-H ) : 0.9388 +B( 1-C , 2-C ) : 1.0415 B( 1-C , 12-H ) : 0.9306 B( 2-C , 3-C ) : 1.0386 +B( 2-C , 7-C ) : 0.9961 B( 2-C , 13-H ) : 0.8601 B( 3-C , 4-C ) : 1.0278 +B( 3-C , 14-H ) : 0.9111 B( 3-C , 15-H ) : 0.8999 B( 4-C , 5-C ) : 1.9308 +B( 4-C , 16-H ) : 0.9523 B( 5-C , 6-C ) : 1.0333 B( 5-C , 17-H ) : 0.9588 +B( 6-C , 7-C ) : 1.0256 B( 6-C , 18-H ) : 0.9164 B( 6-C , 19-H ) : 0.8936 +B( 7-C , 8-C ) : 1.0451 B( 7-C , 20-H ) : 0.9038 B( 8-C , 9-C ) : 1.9742 +B( 8-C , 21-H ) : 0.9512 B( 9-C , 22-H ) : 0.9406 B( 9-C , 23-H ) : 0.9385 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.387 sec +Sum of individual times .... 2.280 sec ( 95.5%) + +SCF preparation .... 0.450 sec ( 18.9%) +Fock matrix formation .... 1.650 sec ( 69.1%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.597 sec ( 36.2% of F) + XC integration .... 1.081 sec ( 65.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.306 sec ( 28.4% of XC) + Density eval. .... 0.200 sec ( 18.5% of XC) + XC-Functional eval. .... 0.052 sec ( 4.8% of XC) + XC-Potential eval. .... 0.239 sec ( 22.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.019 sec ( 0.8%) +Total Energy calculation .... 0.010 sec ( 0.4%) +Population analysis .... 0.009 sec ( 0.4%) +Orbital Transformation .... 0.014 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.072 sec ( 3.0%) +SOSCF solution .... 0.056 sec ( 2.3%) +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.026105211 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.606884723442 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000713614 0.000165516 0.000120357 + 2 C : 0.000617981 -0.000108854 0.000226852 + 3 C : 0.000139282 -0.000205605 0.000163265 + 4 C : 0.000176027 -0.000461902 -0.000132401 + 5 C : -0.000173078 -0.000468340 -0.000191137 + 6 C : -0.000457225 -0.000282846 -0.000089271 + 7 C : -0.000487641 -0.000009368 0.000128543 + 8 C : -0.000187782 0.000104713 -0.000039180 + 9 C : -0.000180749 0.000589865 0.000068078 + 10 C : -0.000113159 0.000658965 -0.000228573 + 11 H : 0.000116710 0.000029927 0.000016005 + 12 H : 0.000159370 0.000046833 0.000014063 + 13 H : 0.000130394 -0.000015000 0.000058993 + 14 H : 0.000039153 -0.000058365 0.000079411 + 15 H : 0.000059707 -0.000140524 -0.000009052 + 16 H : 0.000059186 -0.000126972 -0.000091730 + 17 H : -0.000036271 -0.000121792 -0.000056956 + 18 H : -0.000120272 -0.000063119 -0.000026522 + 19 H : -0.000157464 0.000009206 0.000007662 + 20 H : -0.000146931 -0.000004016 0.000075391 + 21 H : -0.000062928 0.000037447 -0.000048884 + 22 H : -0.000053276 0.000159267 0.000066337 + 23 H : -0.000017681 0.000152274 -0.000088558 + 24 H : -0.000016968 0.000112690 -0.000022691 + +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 ... 0.0018487872 +RMS gradient ... 0.0002178817 +MAX gradient ... 0.0007136144 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.047205696 -0.030692172 0.002459247 + 2 C : -0.021815436 0.028504264 -0.022514391 + 3 C : -0.006655746 0.044273456 -0.023736311 + 4 C : -0.007445023 -0.010032968 -0.011639398 + 5 C : -0.011937391 0.051351503 0.023071919 + 6 C : 0.037809627 -0.007210445 -0.010282952 + 7 C : -0.016013022 -0.009261412 0.005384782 + 8 C : 0.042395994 -0.026197767 0.029139576 + 9 C : -0.008470037 -0.010881379 0.014084737 + 10 C : 0.006113362 0.022360727 -0.021022224 + 11 H : 0.009666275 0.003264752 0.001637732 + 12 H : 0.012290217 -0.011134010 0.006942524 + 13 H : 0.010944509 -0.005730644 0.004651879 + 14 H : -0.006777701 -0.006554271 0.011896513 + 15 H : 0.001275644 0.002679931 0.004757212 + 16 H : -0.003709402 0.004932507 0.004466014 + 17 H : -0.002090203 0.003658268 0.003385199 + 18 H : -0.001344800 0.001157032 -0.000715340 + 19 H : 0.013326044 -0.009391248 -0.005082059 + 20 H : 0.014402826 -0.004524970 -0.006388406 + 21 H : -0.011915966 -0.001687178 -0.014438130 + 22 H : 0.000041019 -0.003577877 -0.011771832 + 23 H : -0.002266261 -0.006131803 0.012336847 + 24 H : -0.000618831 -0.019174295 0.003376861 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000426997 0.0000832325 -0.0005451200 + +Norm of the Cartesian gradient ... 0.1428234147 +RMS gradient ... 0.0168319008 +MAX gradient ... 0.0513515032 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.774 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.043 sec ( 5.5%) +RI-J Coulomb gradient .... 0.154 sec ( 19.9%) +XC gradient .... 0.533 sec ( 68.9%) + +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 .... -388.606884723 Eh +Current gradient norm .... 0.142823415 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 .... 0.939419950 +Lowest eigenvalues of augmented Hessian: + -0.034594731 0.014918641 0.015246263 0.018777699 0.024654069 +Length of the computed step .... 0.364872359 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013841 + iter: 5 x= -0.000653 g= 92.372388 f(x)= 0.662364 + iter: 10 x= -0.064363 g= 0.974021 f(x)= 0.002719 +The output lambda is .... -0.064464 (14 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)= 0.0823050850 RMS(Int)= 1.1651825479 + Iter 5: RMS(Cart)= 0.0000000201 RMS(Int)= 0.0000000150 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0116328805 0.0001000000 NO + MAX gradient 0.0529083168 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0981922611 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0520 Max(Angles) 2.84 + Max(Dihed) 3.44 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) 1.3082 -0.047342 0.0276 1.3358 + 2. B(C 2,C 1) 1.4485 -0.039389 0.0367 1.4852 + 3. B(C 3,C 2) 1.5432 -0.018433 0.0223 1.5655 + 4. B(C 4,C 3) 1.4653 -0.025858 0.0254 1.4907 + 5. B(C 5,C 4) 1.3093 -0.051179 0.0301 1.3394 + 6. B(C 6,C 5) 1.4710 -0.029560 0.0300 1.5010 + 7. B(C 7,C 2) 1.4591 -0.052908 0.0520 1.5111 + 8. B(C 7,C 6) 1.5521 -0.016272 0.0199 1.5719 + 9. B(C 8,C 7) 1.4802 -0.017832 0.0184 1.4986 + 10. B(C 9,C 8) 1.3517 0.001768 -0.0012 1.3505 + 11. B(H 10,C 0) 1.1203 0.009920 -0.0136 1.1068 + 12. B(H 11,C 0) 1.0762 -0.016402 0.0196 1.0958 + 13. B(H 12,C 1) 1.1298 0.012055 -0.0170 1.1129 + 14. B(H 13,C 2) 1.1492 0.014870 -0.0222 1.1270 + 15. B(H 14,C 3) 1.1126 0.001081 -0.0014 1.1111 + 16. B(H 15,C 3) 1.1070 -0.004567 0.0060 1.1130 + 17. B(H 16,C 4) 1.1005 -0.004371 0.0056 1.1061 + 18. B(H 17,C 5) 1.1045 0.000993 -0.0013 1.1032 + 19. B(H 18,C 6) 1.0874 -0.013369 0.0165 1.1040 + 20. B(H 19,C 6) 1.1030 -0.005376 0.0070 1.1100 + 21. B(H 20,C 7) 1.1431 0.015000 -0.0220 1.1211 + 22. B(H 21,C 8) 1.0880 -0.012240 0.0152 1.1031 + 23. B(H 22,C 9) 1.0859 -0.010289 0.0127 1.0986 + 24. B(H 23,C 9) 1.0756 -0.016968 0.0202 1.0958 + 25. A(C 1,C 0,H 11) 127.53 0.007945 -1.11 126.42 + 26. A(H 10,C 0,H 11) 112.30 -0.006988 1.05 113.35 + 27. A(C 1,C 0,H 10) 120.17 -0.000956 0.06 120.22 + 28. A(C 0,C 1,H 12) 113.76 -0.006728 0.90 114.67 + 29. A(C 2,C 1,H 12) 114.32 0.004752 -0.68 113.64 + 30. A(C 0,C 1,C 2) 131.92 0.001976 -0.22 131.69 + 31. A(C 3,C 2,H 13) 103.95 0.001293 -0.31 103.64 + 32. A(C 1,C 2,C 3) 106.98 -0.006909 1.38 108.36 + 33. A(C 1,C 2,H 13) 106.13 -0.000177 -0.13 106.00 + 34. A(C 7,C 2,H 13) 107.80 0.000894 -0.39 107.41 + 35. A(C 3,C 2,C 7) 107.68 0.001136 0.19 107.87 + 36. A(C 1,C 2,C 7) 122.80 0.003534 -0.71 122.09 + 37. A(C 2,C 3,C 4) 108.90 -0.013117 2.16 111.06 + 38. A(C 2,C 3,H 15) 106.63 -0.002615 0.70 107.33 + 39. A(C 4,C 3,H 15) 111.19 0.002266 -0.43 110.76 + 40. A(C 4,C 3,H 14) 113.17 0.004556 -1.01 112.15 + 41. A(C 2,C 3,H 14) 108.08 0.002896 0.12 108.20 + 42. A(H 14,C 3,H 15) 108.62 0.005604 -1.41 107.20 + 43. A(C 5,C 4,H 16) 116.32 -0.009845 1.07 117.39 + 44. A(C 3,C 4,H 16) 116.87 -0.004111 0.34 117.22 + 45. A(C 3,C 4,C 5) 126.81 0.013956 -1.42 125.39 + 46. A(C 4,C 5,H 17) 120.71 0.002961 -0.53 120.18 + 47. A(C 4,C 5,C 6) 120.55 -0.003369 0.73 121.28 + 48. A(C 6,C 5,H 17) 118.74 0.000408 -0.20 118.54 + 49. A(C 7,C 6,H 18) 108.07 -0.001050 0.66 108.73 + 50. A(C 5,C 6,H 18) 110.21 -0.003277 0.58 110.79 + 51. A(H 18,C 6,H 19) 115.60 0.010021 -2.84 112.76 + 52. A(C 5,C 6,C 7) 106.96 -0.003935 1.39 108.35 + 53. A(C 7,C 6,H 19) 104.16 -0.008349 1.48 105.64 + 54. A(C 5,C 6,H 19) 111.27 0.005040 -0.82 110.45 + 55. A(C 6,C 7,C 8) 109.06 0.000468 0.35 109.41 + 56. A(C 2,C 7,C 8) 118.93 0.000796 -0.43 118.50 + 57. A(C 2,C 7,C 6) 105.28 -0.003516 1.16 106.44 + 58. A(C 8,C 7,H 20) 107.57 0.003486 -0.83 106.74 + 59. A(C 6,C 7,H 20) 101.38 -0.009930 1.93 103.31 + 60. A(C 2,C 7,H 20) 113.11 0.006373 -1.62 111.49 + 61. A(C 7,C 8,C 9) 122.55 -0.009344 1.16 123.71 + 62. A(C 9,C 8,H 21) 120.60 0.005768 -0.71 119.88 + 63. A(C 7,C 8,H 21) 116.85 0.003575 -0.45 116.41 + 64. A(H 22,C 9,H 23) 125.14 0.012877 -1.93 123.21 + 65. A(C 8,C 9,H 23) 118.02 -0.006453 0.97 118.98 + 66. A(C 8,C 9,H 22) 116.85 -0.006424 0.97 117.81 + 67. D(C 2,C 1,C 0,H 10) 179.97 -0.001139 0.53 180.50 + 68. D(C 2,C 1,C 0,H 11) -0.30 -0.000915 0.42 0.12 + 69. D(H 12,C 1,C 0,H 11) 179.70 0.000380 -0.16 179.55 + 70. D(H 12,C 1,C 0,H 10) -0.02 0.000156 -0.05 -0.07 + 71. D(C 3,C 2,C 1,H 12) -55.62 -0.000758 0.29 -55.33 + 72. D(C 3,C 2,C 1,C 0) 124.38 0.000543 -0.29 124.09 + 73. D(H 13,C 2,C 1,C 0) -125.08 -0.000999 -0.12 -125.20 + 74. D(C 7,C 2,C 1,H 12) 179.31 0.001601 -0.78 178.53 + 75. D(C 7,C 2,C 1,C 0) -0.69 0.002902 -1.36 -2.05 + 76. D(H 14,C 3,C 2,C 7) -168.38 -0.002557 0.99 -167.38 + 77. D(H 14,C 3,C 2,C 1) 57.85 -0.002827 0.75 58.60 + 78. D(C 4,C 3,C 2,H 13) 69.13 -0.001174 0.66 69.78 + 79. D(C 4,C 3,C 2,C 7) -45.07 -0.003251 1.16 -43.91 + 80. D(H 14,C 3,C 2,H 13) -54.19 -0.000479 0.49 -53.70 + 81. D(C 4,C 3,C 2,C 1) -178.84 -0.003522 0.92 -177.92 + 82. D(H 16,C 4,C 3,H 14) -51.75 -0.003463 0.76 -50.99 + 83. D(H 16,C 4,C 3,C 2) -171.97 -0.000954 -0.24 -172.21 + 84. D(C 5,C 4,C 3,H 15) -109.17 0.005476 -1.05 -110.23 + 85. D(C 5,C 4,C 3,H 14) 128.25 -0.006930 1.87 130.12 + 86. D(C 5,C 4,C 3,C 2) 8.03 -0.004422 0.87 8.91 + 87. D(H 17,C 5,C 4,H 16) -0.00 -0.004066 0.91 0.90 + 88. D(C 6,C 5,C 4,H 16) 180.00 -0.003290 0.89 180.89 + 89. D(H 17,C 5,C 4,C 3) 179.99 -0.000615 -0.20 179.79 + 90. D(C 6,C 5,C 4,C 3) -0.01 0.000161 -0.21 -0.22 + 91. D(H 19,C 6,C 5,C 4) -86.43 0.010004 -3.22 -89.65 + 92. D(H 18,C 6,C 5,H 17) -36.03 -0.004025 0.76 -35.27 + 93. D(H 18,C 6,C 5,C 4) 143.97 -0.004786 0.77 144.74 + 94. D(C 7,C 6,C 5,H 17) -153.28 0.001218 -1.12 -154.40 + 95. D(C 7,C 6,C 5,C 4) 26.72 0.000457 -1.11 25.61 + 96. D(C 6,C 7,C 2,C 3) 73.63 0.006425 -3.44 70.19 + 97. D(C 6,C 7,C 2,C 1) -161.61 0.000476 -1.84 -163.45 + 98. D(C 8,C 7,C 6,H 19) -73.79 -0.005143 2.81 -70.98 + 99. D(C 8,C 7,C 6,H 18) 49.65 0.001407 0.65 50.30 + 100. D(C 2,C 7,C 6,H 19) 54.88 -0.006196 3.28 58.16 + 101. D(C 2,C 7,C 6,H 18) 178.32 0.000354 1.11 179.43 + 102. D(C 2,C 7,C 6,C 5) -63.03 -0.006169 2.88 -60.15 + 103. D(C 8,C 7,C 2,H 13) 84.55 0.002224 -1.84 82.71 + 104. D(C 8,C 7,C 6,C 5) 168.29 -0.005117 2.42 170.71 + 105. D(C 8,C 7,C 2,C 3) -163.84 0.004668 -2.30 -166.14 + 106. D(C 8,C 7,C 2,C 1) -39.09 -0.001281 -0.70 -39.78 + 107. D(C 6,C 7,C 2,H 13) -37.97 0.003981 -2.98 -40.96 + 108. D(H 21,C 8,C 7,C 6) 63.56 -0.001236 0.86 64.41 + 109. D(H 21,C 8,C 7,C 2) -57.07 0.002553 -0.70 -57.78 + 110. D(C 9,C 8,C 7,H 20) -7.27 -0.010087 3.24 -4.03 + 111. D(C 9,C 8,C 7,C 6) -116.44 -0.000521 1.26 -115.18 + 112. D(C 9,C 8,C 7,C 2) 122.93 0.003267 -0.30 122.63 + 113. D(H 23,C 9,C 8,H 21) 0.00 0.001326 -0.33 -0.33 + 114. D(H 23,C 9,C 8,C 7) -180.00 0.000585 -0.75 -180.75 + 115. D(H 22,C 9,C 8,H 21) -180.00 0.001106 -0.21 -180.21 + 116. D(H 22,C 9,C 8,C 7) 0.00 0.000365 -0.63 -0.62 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.363 %) +Internal coordinates : 0.000 s ( 0.403 %) +B/P matrices and projection : 0.001 s (17.476 %) +Hessian update/contruction : 0.000 s ( 5.160 %) +Making the step : 0.001 s (26.749 %) +Converting the step to Cartesian: 0.000 s ( 1.854 %) +Storing new data : 0.000 s ( 0.464 %) +Checking convergence : 0.000 s ( 0.383 %) +Final printing : 0.002 s (47.107 %) +Total time : 0.005 s + +Time for energy+gradient : 6.185 s +Time for complete geometry iter : 6.785 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.628798 0.904433 0.192862 + C 1.943903 -0.204632 0.484760 + C 0.516174 -0.564183 0.289419 + C 0.449944 -1.887087 -0.544970 + C -0.962626 -2.276849 -0.819346 + C -2.039290 -1.521410 -0.565294 + C -1.907469 -0.158558 0.049783 + C -0.482328 0.405053 -0.299404 + C -0.403627 1.846079 0.104324 + C -0.247879 2.862334 -0.771354 + H 3.710618 0.966678 0.418097 + H 2.229572 1.811538 -0.274549 + H 2.547946 -1.014086 0.952042 + H 0.131479 -0.870034 1.303643 + H 1.001687 -2.675822 0.010098 + H 1.000838 -1.707284 -1.495205 + H -1.133017 -3.264526 -1.287262 + H -3.048676 -1.895124 -0.807202 + H -2.669624 0.529405 -0.355862 + H -1.938480 -0.228764 1.157146 + H -0.463600 0.382805 -1.420132 + H -0.487205 2.058476 1.183570 + H -0.164791 2.611883 -1.837742 + H -0.212348 3.889675 -0.391627 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.967708 1.709131 0.364456 + 1 C 6.0000 0 12.011 3.673444 -0.386698 0.916063 + 2 C 6.0000 0 12.011 0.975428 -1.066151 0.546923 + 3 C 6.0000 0 12.011 0.850272 -3.566077 -1.029845 + 4 C 6.0000 0 12.011 -1.819100 -4.302621 -1.548340 + 5 C 6.0000 0 12.011 -3.853699 -2.875049 -1.068250 + 6 C 6.0000 0 12.011 -3.604595 -0.299631 0.094077 + 7 C 6.0000 0 12.011 -0.911468 0.765439 -0.565792 + 8 C 6.0000 0 12.011 -0.762744 3.488583 0.197144 + 9 C 6.0000 0 12.011 -0.468423 5.409028 -1.457647 + 10 H 1.0000 0 1.008 7.012053 1.826756 0.790088 + 11 H 1.0000 0 1.008 4.213281 3.423311 -0.518822 + 12 H 1.0000 0 1.008 4.814920 -1.916346 1.799098 + 13 H 1.0000 0 1.008 0.248460 -1.644127 2.463529 + 14 H 1.0000 0 1.008 1.892915 -5.056571 0.019083 + 15 H 1.0000 0 1.008 1.891309 -3.226299 -2.825528 + 16 H 1.0000 0 1.008 -2.141091 -6.169060 -2.432573 + 17 H 1.0000 0 1.008 -5.761162 -3.581265 -1.525390 + 18 H 1.0000 0 1.008 -5.044858 1.000431 -0.672482 + 19 H 1.0000 0 1.008 -3.663197 -0.432302 2.186689 + 20 H 1.0000 0 1.008 -0.876077 0.723396 -2.683660 + 21 H 1.0000 0 1.008 -0.920684 3.889957 2.236623 + 22 H 1.0000 0 1.008 -0.311410 4.935744 -3.472829 + 23 H 1.0000 0 1.008 -0.401279 7.350421 -0.740067 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.335780490857 0.00000000 0.00000000 + C 2 1 0 1.485208402566 131.69348045 0.00000000 + C 3 2 1 1.565460350175 108.38195374 124.08238023 + C 4 3 2 1.490822622934 111.04578694 182.07522030 + C 5 4 3 1.339565318205 125.39507966 8.89601443 + C 6 5 4 1.501020837856 121.27606189 359.76645573 + C 3 2 1 1.511005786815 122.08730758 357.96483659 + C 8 3 2 1.498581298611 118.49780205 320.21336030 + C 9 8 3 1.350497876188 123.70888985 122.64561601 + H 1 2 3 1.106770749133 120.22490461 180.50398835 + H 1 2 3 1.095761525766 126.42245439 0.12151720 + H 2 1 3 1.112851162667 114.66864152 179.42439044 + H 3 2 1 1.127025318744 105.98966580 234.80166327 + H 4 3 2 1.111136853484 108.21551224 58.59070166 + H 4 3 2 1.112995226272 107.31334443 303.22978177 + H 5 4 3 1.106112262937 117.21057284 187.78632326 + H 6 5 4 1.103195834656 120.18338945 179.78318347 + H 7 6 5 1.103956751848 110.76995005 144.74161946 + H 7 6 5 1.110018938040 110.42078026 270.36888219 + H 8 3 2 1.121104709451 111.45621870 84.60876772 + H 9 8 3 1.103118078120 116.40708935 302.23752715 + H 10 9 8 1.098550622827 117.81328165 359.37305299 + H 10 9 8 1.095848702807 118.98081908 179.24972992 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.524259302755 0.00000000 0.00000000 + C 2 1 0 2.806637132648 131.69348045 0.00000000 + C 3 2 1 2.958291335344 108.38195374 124.08238023 + C 4 3 2 2.817246471599 111.04578694 182.07522030 + C 5 4 3 2.531411589907 125.39507966 8.89601443 + C 6 5 4 2.836518304857 121.27606189 359.76645573 + C 3 2 1 2.855387123850 122.08730758 357.96483659 + C 8 3 2 2.831908243791 118.49780205 320.21336030 + C 9 8 3 2.552071130438 123.70888985 122.64561601 + H 1 2 3 2.091493608897 120.22490461 180.50398835 + H 1 2 3 2.070689191786 126.42245439 0.12151720 + H 2 1 3 2.102983925257 114.66864152 179.42439044 + H 3 2 1 2.129769198421 105.98966580 234.80166327 + H 4 3 2 2.099744350391 108.21551224 58.59070166 + H 4 3 2 2.103256166016 107.31334443 303.22978177 + H 5 4 3 2.090249250323 117.21057284 187.78632326 + H 6 5 4 2.084737999582 120.18338945 179.78318347 + H 7 6 5 2.086175924686 110.76995005 144.74161946 + H 7 6 5 2.097631796361 110.42078026 270.36888219 + H 8 3 2 2.118580868312 111.45621870 84.60876772 + H 9 8 3 2.084591061024 116.40708935 302.23752715 + H 10 9 8 2.075959821391 117.81328165 359.37305299 + H 10 9 8 2.070853932518 118.98081908 179.24972992 + + + + ************************************************************ + * 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 ... 4887 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12302 + la=0 lb=0: 1607 shell pairs + la=1 lb=0: 1832 shell pairs + la=1 lb=1: 547 shell pairs + la=2 lb=0: 535 shell pairs + la=2 lb=1: 314 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 = 9.86 + MB left = 4086.14 + 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= 512.791943169738 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.931e-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 ... 104421 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4351 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.5968429306470853 0.00e+00 1.65e-03 1.74e-02 1.41e-02 0.700 0.1 + 2 -388.5984021833896804 -1.56e-03 1.44e-03 1.55e-02 1.11e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.5995442404781670 -1.14e-03 1.05e-03 1.13e-02 8.17e-03 0.700 0.1 + 4 -388.6003390040478962 -7.95e-04 2.56e-03 2.71e-02 5.85e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6022025972837355 -1.86e-03 1.19e-04 7.55e-04 6.66e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6022061818588327 -3.58e-06 9.05e-05 5.97e-04 9.08e-05 0.1 + 7 -388.6022054199866034 7.62e-07 5.34e-05 3.00e-04 1.35e-04 0.1 + 8 -388.6022070499899428 -1.63e-06 1.72e-05 2.41e-04 2.96e-05 0.1 + 9 -388.6022069586859971 9.13e-08 1.24e-05 1.73e-04 7.91e-05 0.1 + 10 -388.6022070743899803 -1.16e-07 6.28e-06 4.17e-05 7.56e-06 0.1 + 11 -388.6022070701144457 4.28e-09 4.04e-06 2.74e-05 9.61e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60220707793155 Eh -10574.40365 eV + +Components: +Nuclear Repulsion : 512.79194316973826 Eh 13953.77817 eV +Electronic Energy : -901.39415024766981 Eh -24528.18182 eV +One Electron Energy: -1539.71197094215017 Eh -41897.69277 eV +Two Electron Energy: 638.31782069448036 Eh 17369.51095 eV + +Virial components: +Potential Energy : -772.61100540551206 Eh -21023.81429 eV +Kinetic Energy : 384.00879832758051 Eh 10449.41064 eV +Virial Ratio : 2.01196172788321 + +DFT components: +N(Alpha) : 37.000002727314 electrons +N(Beta) : 37.000002727314 electrons +N(Total) : 74.000005454627 electrons +E(X) : -56.340182191310 Eh +E(C) : -2.432705849840 Eh +E(XC) : -58.772888041150 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2755e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7448e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.0420e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.6580e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.6088e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0067e-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: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025466460 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.627673537816 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000704292 0.000159317 0.000099167 + 2 C : 0.000604263 -0.000104900 0.000220524 + 3 C : 0.000156660 -0.000205474 0.000159504 + 4 C : 0.000175829 -0.000459914 -0.000121580 + 5 C : -0.000163719 -0.000469597 -0.000183265 + 6 C : -0.000453456 -0.000273695 -0.000091728 + 7 C : -0.000487301 0.000001321 0.000110901 + 8 C : -0.000193788 0.000117996 -0.000032725 + 9 C : -0.000187767 0.000574978 0.000068868 + 10 C : -0.000111065 0.000637167 -0.000206443 + 11 H : 0.000110004 0.000028866 0.000012300 + 12 H : 0.000160683 0.000044674 0.000009530 + 13 H : 0.000126215 -0.000013019 0.000057588 + 14 H : 0.000041961 -0.000057916 0.000088004 + 15 H : 0.000055545 -0.000137190 -0.000006042 + 16 H : 0.000056561 -0.000126029 -0.000088095 + 17 H : -0.000034117 -0.000117524 -0.000052830 + 18 H : -0.000115771 -0.000060579 -0.000026671 + 19 H : -0.000154331 0.000008433 0.000002105 + 20 H : -0.000144191 -0.000001489 0.000071285 + 21 H : -0.000059893 0.000046706 -0.000058605 + 22 H : -0.000052939 0.000155075 0.000068752 + 23 H : -0.000017418 0.000144255 -0.000082170 + 24 H : -0.000016255 0.000108537 -0.000018375 + +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 ... 0.0018159124 +RMS gradient ... 0.0002140073 +MAX gradient ... 0.0007042922 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.013647926 -0.011714601 0.003623688 + 2 C : -0.010363787 0.002992268 -0.005453059 + 3 C : -0.001771415 0.023343443 -0.005542655 + 4 C : -0.001342257 -0.013548149 -0.007251615 + 5 C : 0.001753116 0.018795511 0.009015830 + 6 C : 0.006069743 -0.003327177 -0.006333159 + 7 C : -0.017501414 -0.000953213 0.008838629 + 8 C : 0.024729604 -0.012454349 0.009779176 + 9 C : -0.005945518 -0.002852557 0.001952211 + 10 C : 0.004473343 0.011914653 -0.013077674 + 11 H : 0.002312211 0.002876962 -0.000515117 + 12 H : 0.006702574 0.000350793 0.000986634 + 13 H : 0.004695967 -0.000094651 0.000798884 + 14 H : -0.002361672 -0.004229123 0.003030995 + 15 H : 0.000716422 0.002465796 0.002462918 + 16 H : -0.000951237 0.003611078 0.001316340 + 17 H : -0.002019933 -0.000292762 0.000235486 + 18 H : -0.000504753 0.000772983 -0.000470236 + 19 H : 0.004259122 -0.001932445 -0.005020261 + 20 H : 0.010077205 -0.003953960 -0.001644189 + 21 H : -0.007560945 0.000840578 -0.003925051 + 22 H : -0.000251217 -0.001052841 -0.002215019 + 23 H : -0.001278812 -0.006635952 0.003724857 + 24 H : -0.000288419 -0.004922283 0.005682386 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000451670 0.0001809551 -0.0004003309 + +Norm of the Cartesian gradient ... 0.0629632562 +RMS gradient ... 0.0074202909 +MAX gradient ... 0.0247296039 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.728 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.032 sec ( 4.4%) +RI-J Coulomb gradient .... 0.148 sec ( 20.3%) +XC gradient .... 0.515 sec ( 70.7%) + +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 .... -388.627673538 Eh +Current gradient norm .... 0.062963256 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 .... 0.948093624 +Lowest eigenvalues of augmented Hessian: + -0.009475268 0.014955788 0.015313180 0.018792772 0.024634447 +Length of the computed step .... 0.335400758 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013837 + iter: 5 x= 0.003443 g= 84.557497 f(x)= 0.390597 + iter: 10 x= -0.014911 g= 3.333562 f(x)= 0.000087 +The output lambda is .... -0.014911 (13 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)= 0.0854676364 RMS(Int)= 0.5814847296 + Iter 5: RMS(Cart)= 0.0000000927 RMS(Int)= 0.0000000752 +done +Storing new coordinates .... done +The predicted energy change is .... -0.005135663 +Previously predicted energy change .... -0.018582346 +Actually observed energy change .... -0.020788814 +Ratio of predicted to observed change .... 1.118740026 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0207888144 0.0000050000 NO + RMS gradient 0.0038787235 0.0001000000 NO + MAX gradient 0.0162705419 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0868137661 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0280 Max(Angles) 3.34 + Max(Dihed) 4.97 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) 1.3358 -0.010312 0.0103 1.3460 + 2. B(C 2,C 1) 1.4852 -0.011329 0.0173 1.5025 + 3. B(C 3,C 2) 1.5655 -0.000672 0.0011 1.5666 + 4. B(C 4,C 3) 1.4908 -0.007494 0.0107 1.5015 + 5. B(C 5,C 4) 1.3396 -0.011437 0.0106 1.3502 + 6. B(C 6,C 5) 1.5010 -0.006998 0.0113 1.5124 + 7. B(C 7,C 2) 1.5110 -0.016271 0.0280 1.5390 + 8. B(C 7,C 6) 1.5718 0.001717 -0.0034 1.5684 + 9. B(C 8,C 7) 1.4986 -0.004647 0.0078 1.5064 + 10. B(C 9,C 8) 1.3505 0.002981 -0.0032 1.3473 + 11. B(H 10,C 0) 1.1068 0.002316 -0.0050 1.1017 + 12. B(H 11,C 0) 1.0958 -0.002570 0.0049 1.1007 + 13. B(H 12,C 1) 1.1129 0.002952 -0.0066 1.1063 + 14. B(H 13,C 2) 1.1270 0.004682 -0.0112 1.1158 + 15. B(H 14,C 3) 1.1111 -0.000163 0.0004 1.1115 + 16. B(H 15,C 3) 1.1130 -0.001010 0.0021 1.1151 + 17. B(H 16,C 4) 1.1061 0.000474 -0.0011 1.1050 + 18. B(H 17,C 5) 1.1032 0.000302 -0.0006 1.1026 + 19. B(H 18,C 6) 1.1040 -0.002301 0.0045 1.1085 + 20. B(H 19,C 6) 1.1100 -0.001674 0.0035 1.1135 + 21. B(H 20,C 7) 1.1211 0.003781 -0.0088 1.1123 + 22. B(H 21,C 8) 1.1031 -0.002351 0.0046 1.1078 + 23. B(H 22,C 9) 1.0986 -0.002200 0.0043 1.1029 + 24. B(H 23,C 9) 1.0958 -0.002655 0.0050 1.1009 + 25. A(C 1,C 0,H 11) 126.42 0.006609 -1.52 124.90 + 26. A(H 10,C 0,H 11) 113.35 -0.006359 1.58 114.94 + 27. A(C 1,C 0,H 10) 120.22 -0.000251 -0.06 120.17 + 28. A(C 0,C 1,H 12) 114.67 -0.005895 1.26 115.93 + 29. A(C 2,C 1,H 12) 113.64 0.001938 -0.50 113.14 + 30. A(C 0,C 1,C 2) 131.69 0.003964 -0.76 130.93 + 31. A(C 3,C 2,H 13) 103.64 -0.000607 0.66 104.30 + 32. A(C 1,C 2,C 3) 108.38 -0.003028 0.57 108.95 + 33. A(C 1,C 2,H 13) 105.99 -0.000822 0.23 106.22 + 34. A(C 7,C 2,H 13) 107.41 0.000712 -0.30 107.11 + 35. A(C 3,C 2,C 7) 107.84 0.000128 0.54 108.39 + 36. A(C 1,C 2,C 7) 122.09 0.003116 -1.39 120.69 + 37. A(C 2,C 3,C 4) 111.05 -0.005243 1.56 112.61 + 38. A(C 2,C 3,H 15) 107.31 -0.002413 0.97 108.29 + 39. A(C 4,C 3,H 15) 110.74 0.001778 -0.47 110.27 + 40. A(C 4,C 3,H 14) 112.14 0.002661 -1.08 111.06 + 41. A(C 2,C 3,H 14) 108.22 0.000319 0.36 108.57 + 42. A(H 14,C 3,H 15) 107.18 0.002930 -1.23 105.95 + 43. A(C 5,C 4,H 16) 117.39 -0.005423 1.09 118.48 + 44. A(C 3,C 4,H 16) 117.21 -0.001438 0.25 117.46 + 45. A(C 3,C 4,C 5) 125.40 0.006886 -1.35 124.04 + 46. A(C 4,C 5,H 17) 120.18 0.001985 -0.46 119.72 + 47. A(C 4,C 5,C 6) 121.28 -0.002534 0.63 121.91 + 48. A(C 6,C 5,H 17) 118.54 0.000550 -0.17 118.37 + 49. A(C 7,C 6,H 18) 108.72 -0.000525 0.56 109.28 + 50. A(C 5,C 6,H 18) 110.77 -0.001672 0.31 111.08 + 51. A(H 18,C 6,H 19) 112.75 0.006842 -3.34 109.41 + 52. A(C 5,C 6,C 7) 108.31 -0.002144 1.67 109.98 + 53. A(C 7,C 6,H 19) 105.64 -0.005827 1.79 107.43 + 54. A(C 5,C 6,H 19) 110.42 0.002750 -0.52 109.90 + 55. A(C 6,C 7,C 8) 109.42 -0.000803 0.14 109.57 + 56. A(C 2,C 7,C 8) 118.50 0.001152 -1.10 117.40 + 57. A(C 2,C 7,C 6) 106.41 -0.000294 0.74 107.15 + 58. A(C 8,C 7,H 20) 106.71 -0.000251 0.12 106.83 + 59. A(C 6,C 7,H 20) 103.30 -0.005897 2.32 105.62 + 60. A(C 2,C 7,H 20) 111.46 0.004970 -1.61 109.85 + 61. A(C 7,C 8,C 9) 123.71 -0.004477 0.90 124.61 + 62. A(C 9,C 8,H 21) 119.88 0.002905 -0.59 119.29 + 63. A(C 7,C 8,H 21) 116.41 0.001569 -0.32 116.09 + 64. A(H 22,C 9,H 23) 123.21 0.009951 -2.47 120.73 + 65. A(C 8,C 9,H 23) 118.98 -0.004576 1.14 120.12 + 66. A(C 8,C 9,H 22) 117.81 -0.005375 1.33 119.14 + 67. D(C 2,C 1,C 0,H 10) -179.50 -0.000571 0.37 -179.12 + 68. D(C 2,C 1,C 0,H 11) 0.12 -0.000785 0.69 0.81 + 69. D(H 12,C 1,C 0,H 11) 179.55 0.000121 0.04 179.59 + 70. D(H 12,C 1,C 0,H 10) -0.07 0.000335 -0.27 -0.34 + 71. D(C 3,C 2,C 1,H 12) -55.35 0.000419 -0.70 -56.05 + 72. D(C 3,C 2,C 1,C 0) 124.08 0.001283 -1.35 122.74 + 73. D(H 13,C 2,C 1,C 0) -125.20 -0.001098 -0.26 -125.46 + 74. D(C 7,C 2,C 1,H 12) 178.54 0.000609 -0.91 177.63 + 75. D(C 7,C 2,C 1,C 0) -2.04 0.001472 -1.55 -3.58 + 76. D(H 14,C 3,C 2,C 7) -167.38 -0.000797 0.55 -166.84 + 77. D(H 14,C 3,C 2,C 1) 58.59 -0.002632 1.50 60.09 + 78. D(C 4,C 3,C 2,H 13) 69.78 -0.000073 0.61 70.40 + 79. D(C 4,C 3,C 2,C 7) -43.90 -0.000649 0.42 -43.47 + 80. D(H 14,C 3,C 2,H 13) -53.70 -0.000221 0.74 -52.97 + 81. D(C 4,C 3,C 2,C 1) -177.92 -0.002484 1.38 -176.54 + 82. D(H 16,C 4,C 3,H 14) -51.01 -0.002065 1.22 -49.79 + 83. D(H 16,C 4,C 3,C 2) -172.21 -0.000612 0.38 -171.83 + 84. D(C 5,C 4,C 3,H 15) -110.22 0.003173 -0.91 -111.13 + 85. D(C 5,C 4,C 3,H 14) 130.10 -0.003538 1.81 131.91 + 86. D(C 5,C 4,C 3,C 2) 8.90 -0.002085 0.98 9.87 + 87. D(H 17,C 5,C 4,H 16) 0.89 -0.002194 0.64 1.53 + 88. D(C 6,C 5,C 4,H 16) -179.12 -0.001411 0.78 -178.34 + 89. D(H 17,C 5,C 4,C 3) 179.78 -0.000678 0.04 179.83 + 90. D(C 6,C 5,C 4,C 3) -0.23 0.000105 0.18 -0.05 + 91. D(H 19,C 6,C 5,C 4) -89.63 0.006596 -4.37 -94.00 + 92. D(H 18,C 6,C 5,H 17) -35.27 -0.002288 0.36 -34.91 + 93. D(H 18,C 6,C 5,C 4) 144.74 -0.003059 0.23 144.97 + 94. D(C 7,C 6,C 5,H 17) -154.42 0.000667 -1.45 -155.87 + 95. D(C 7,C 6,C 5,C 4) 25.60 -0.000104 -1.59 24.01 + 96. D(C 6,C 7,C 2,C 3) 70.18 0.002729 -2.90 67.28 + 97. D(C 6,C 7,C 2,C 1) -163.46 0.001118 -2.70 -166.16 + 98. D(C 8,C 7,C 6,H 19) -70.97 -0.004549 4.97 -65.99 + 99. D(C 8,C 7,C 6,H 18) 50.29 -0.000036 2.35 52.63 + 100. D(C 2,C 7,C 6,H 19) 58.18 -0.003846 4.21 62.39 + 101. D(C 2,C 7,C 6,H 18) 179.43 0.000668 1.58 181.01 + 102. D(C 2,C 7,C 6,C 5) -60.14 -0.002914 3.17 -56.96 + 103. D(C 8,C 7,C 2,H 13) 82.72 0.002529 -3.72 79.00 + 104. D(C 8,C 7,C 6,C 5) 170.72 -0.003618 3.94 174.66 + 105. D(C 8,C 7,C 2,C 3) -166.14 0.002225 -2.84 -168.99 + 106. D(C 8,C 7,C 2,C 1) -39.79 0.000614 -2.64 -42.43 + 107. D(C 6,C 7,C 2,H 13) -40.95 0.003034 -3.78 -44.73 + 108. D(H 21,C 8,C 7,C 6) 64.40 0.000176 0.95 65.36 + 109. D(H 21,C 8,C 7,C 2) -57.76 0.000398 0.63 -57.13 + 110. D(C 9,C 8,C 7,H 20) -4.05 -0.006846 4.86 0.81 + 111. D(C 9,C 8,C 7,C 6) -115.19 0.000457 2.07 -113.12 + 112. D(C 9,C 8,C 7,C 2) 122.65 0.000679 1.75 124.39 + 113. D(H 23,C 9,C 8,H 21) -0.33 0.000678 0.01 -0.32 + 114. D(H 23,C 9,C 8,C 7) 179.25 0.000381 -1.15 178.10 + 115. D(H 22,C 9,C 8,H 21) 179.79 0.000571 0.11 179.91 + 116. D(H 22,C 9,C 8,C 7) -0.63 0.000274 -1.05 -1.67 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.696 %) +Internal coordinates : 0.000 s ( 1.027 %) +B/P matrices and projection : 0.002 s (27.803 %) +Hessian update/contruction : 0.000 s ( 6.146 %) +Making the step : 0.002 s (30.501 %) +Converting the step to Cartesian: 0.000 s ( 1.375 %) +Storing new data : 0.000 s ( 0.400 %) +Checking convergence : 0.000 s ( 0.348 %) +Final printing : 0.002 s (31.703 %) +Total time : 0.006 s + +Time for energy+gradient : 5.169 s +Time for complete geometry iter : 5.776 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.638094 0.912326 0.118519 + C 1.969645 -0.200897 0.473090 + C 0.525886 -0.579303 0.300010 + C 0.443251 -1.920940 -0.504313 + C -0.971461 -2.331731 -0.795851 + C -2.046875 -1.543099 -0.583027 + C -1.914617 -0.146465 -0.017819 + C -0.479188 0.413330 -0.310159 + C -0.395152 1.849132 0.137844 + C -0.245003 2.901491 -0.689956 + H 3.717352 0.998615 0.322435 + H 2.188772 1.784818 -0.379788 + H 2.570755 -0.991445 0.960426 + H 0.149822 -0.843703 1.316719 + H 0.978446 -2.710316 0.066609 + H 1.011376 -1.793668 -1.455364 + H -1.130894 -3.332365 -1.236703 + H -3.055320 -1.916568 -0.826330 + H -2.669669 0.534494 -0.459308 + H -2.042926 -0.173519 1.087961 + H -0.379412 0.416543 -1.418001 + H -0.490908 2.025892 1.227214 + H -0.148384 2.722612 -1.773948 + H -0.223589 3.924767 -0.284466 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.985275 1.724046 0.223968 + 1 C 6.0000 0 12.011 3.722089 -0.379641 0.894011 + 2 C 6.0000 0 12.011 0.993781 -1.094723 0.566937 + 3 C 6.0000 0 12.011 0.837623 -3.630051 -0.953013 + 4 C 6.0000 0 12.011 -1.835795 -4.406332 -1.503941 + 5 C 6.0000 0 12.011 -3.868032 -2.916035 -1.101762 + 6 C 6.0000 0 12.011 -3.618102 -0.276779 -0.033673 + 7 C 6.0000 0 12.011 -0.905534 0.781081 -0.586115 + 8 C 6.0000 0 12.011 -0.746729 3.494353 0.260488 + 9 C 6.0000 0 12.011 -0.462988 5.483024 -1.303828 + 10 H 1.0000 0 1.008 7.024778 1.887109 0.609315 + 11 H 1.0000 0 1.008 4.136180 3.372817 -0.717695 + 12 H 1.0000 0 1.008 4.858023 -1.873559 1.814943 + 13 H 1.0000 0 1.008 0.283122 -1.594369 2.488238 + 14 H 1.0000 0 1.008 1.848996 -5.121755 0.125873 + 15 H 1.0000 0 1.008 1.911224 -3.389542 -2.750239 + 16 H 1.0000 0 1.008 -2.137080 -6.297258 -2.337029 + 17 H 1.0000 0 1.008 -5.773719 -3.621788 -1.561538 + 18 H 1.0000 0 1.008 -5.044944 1.010048 -0.867967 + 19 H 1.0000 0 1.008 -3.860570 -0.327903 2.055948 + 20 H 1.0000 0 1.008 -0.716985 0.787152 -2.679633 + 21 H 1.0000 0 1.008 -0.927682 3.828380 2.319098 + 22 H 1.0000 0 1.008 -0.280405 5.144992 -3.352276 + 23 H 1.0000 0 1.008 -0.422522 7.416735 -0.537563 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.346035604179 0.00000000 0.00000000 + C 2 1 0 1.502526428932 130.92910676 0.00000000 + C 3 2 1 1.566446832371 108.99830307 122.70827531 + C 4 3 2 1.501716812513 112.56114800 183.46470743 + C 5 4 3 1.350462100673 124.04575679 9.86207125 + C 6 5 4 1.512461315015 121.90467033 359.91882186 + C 3 2 1 1.538765822952 120.71963701 356.45013219 + C 8 3 2 1.506418295113 117.41808923 317.55652576 + C 9 8 3 1.347315094455 124.60799175 124.43816381 + H 1 2 3 1.101737602395 120.16503375 180.88330445 + H 1 2 3 1.100655252150 124.89852551 0.81412210 + H 2 1 3 1.106252650307 115.92641025 178.76979966 + H 3 2 1 1.115808421622 106.17464599 234.54766980 + H 4 3 2 1.111530563670 108.60928077 60.08761660 + H 4 3 2 1.115106320549 108.25800260 305.54818019 + H 5 4 3 1.105006392380 117.45717110 188.16176492 + H 6 5 4 1.102559783043 119.72064192 179.79693132 + H 7 6 5 1.108477350315 111.03084528 144.95749998 + H 7 6 5 1.113528216040 109.79095979 266.04313464 + H 8 3 2 1.112330652707 109.76757132 79.67808449 + H 9 8 3 1.107763433147 116.08604416 302.89938045 + H 10 9 8 1.102891905097 119.14080553 358.32495706 + H 10 9 8 1.100897064330 120.12392980 178.09375223 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.543638658405 0.00000000 0.00000000 + C 2 1 0 2.839363459660 130.92910676 0.00000000 + C 3 2 1 2.960155516530 108.99830307 122.70827531 + C 4 3 2 2.837833506356 112.56114800 183.46470743 + C 5 4 3 2.552003524512 124.04575679 9.86207125 + C 6 5 4 2.858137673530 121.90467033 359.91882186 + C 3 2 1 2.907845989617 120.71963701 356.45013219 + C 8 3 2 2.846718020892 117.41808923 317.55652576 + C 9 8 3 2.546056544619 124.60799175 124.43816381 + H 1 2 3 2.081982339970 120.16503375 180.88330445 + H 1 2 3 2.079936994426 124.89852551 0.81412210 + H 2 1 3 2.090514544005 115.92641025 178.76979966 + H 3 2 1 2.108572334788 106.17464599 234.54766980 + H 4 3 2 2.100488354819 108.60928077 60.08761660 + H 4 3 2 2.107245556042 108.25800260 305.54818019 + H 5 4 3 2.088159457831 117.45717110 188.16176492 + H 6 5 4 2.083536036226 119.72064192 179.79693132 + H 7 6 5 2.094718617751 111.03084528 144.95749998 + H 7 6 5 2.104263370709 109.79095979 266.04313464 + H 8 3 2 2.102000303983 109.76757132 79.67808449 + H 9 8 3 2.093369509820 116.08604416 302.89938045 + H 10 9 8 2.084163655952 119.14080553 358.32495706 + H 10 9 8 2.080393953221 120.12392980 178.09375223 + + + + ************************************************************ + * 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 ... 4871 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12244 + la=0 lb=0: 1605 shell pairs + la=1 lb=0: 1830 shell pairs + la=1 lb=1: 543 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 308 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 = 9.85 + MB left = 4086.15 + 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= 509.611136051233 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.250e-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 ... 104494 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6028594583196991 0.00e+00 9.46e-04 6.14e-03 1.85e-02 0.700 0.1 + 2 -388.6045032346701191 -1.64e-03 8.63e-04 5.59e-03 1.45e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6057583236188293 -1.26e-03 6.63e-04 4.24e-03 1.06e-02 0.700 0.1 + 4 -388.6066454853377081 -8.87e-04 1.63e-03 1.02e-02 7.61e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6087245582208425 -2.08e-03 6.38e-05 3.91e-04 2.15e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6087256926654163 -1.13e-06 5.37e-05 3.27e-04 5.47e-05 0.1 + 7 -388.6087256724243844 2.02e-08 2.78e-05 2.38e-04 7.42e-05 0.1 + 8 -388.6087260435392636 -3.71e-07 2.20e-05 2.15e-04 4.99e-05 0.1 + 9 -388.6087259466121395 9.69e-08 1.52e-05 1.19e-04 6.78e-05 0.1 + 10 -388.6087260876360006 -1.41e-07 4.61e-06 2.91e-05 3.76e-06 0.1 + 11 -388.6087260880433405 -4.07e-10 2.43e-06 2.07e-05 5.80e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60872608923921 Eh -10574.58104 eV + +Components: +Nuclear Repulsion : 509.61113605123262 Eh 13867.22401 eV +Electronic Energy : -898.21986214047183 Eh -24441.80505 eV +One Electron Energy: -1533.42004297073026 Eh -41726.48070 eV +Two Electron Energy: 635.20018083025843 Eh 17284.67566 eV + +Virial components: +Potential Energy : -772.43113974807807 Eh -21018.91989 eV +Kinetic Energy : 383.82241365883880 Eh 10444.33886 eV +Virial Ratio : 2.01247012227549 + +DFT components: +N(Alpha) : 36.999957638908 electrons +N(Beta) : 36.999957638908 electrons +N(Total) : 73.999915277816 electrons +E(X) : -56.300101882318 Eh +E(C) : -2.428471002067 Eh +E(XC) : -58.728572884386 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.0734e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0703e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4250e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1504e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.7987e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.1458e-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: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025264893 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.633990981915 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000700168 0.000156754 0.000071049 + 2 C : 0.000596765 -0.000101431 0.000212966 + 3 C : 0.000164652 -0.000202089 0.000159539 + 4 C : 0.000172760 -0.000463600 -0.000106707 + 5 C : -0.000160524 -0.000476090 -0.000174049 + 6 C : -0.000452836 -0.000270291 -0.000096869 + 7 C : -0.000492371 0.000007689 0.000087122 + 8 C : -0.000190197 0.000126358 -0.000032729 + 9 C : -0.000185702 0.000561535 0.000079554 + 10 C : -0.000110001 0.000633749 -0.000180449 + 11 H : 0.000110288 0.000028500 0.000008875 + 12 H : 0.000158850 0.000044314 0.000003555 + 13 H : 0.000125078 -0.000012366 0.000057291 + 14 H : 0.000043223 -0.000056894 0.000093891 + 15 H : 0.000052404 -0.000136641 -0.000001204 + 16 H : 0.000054687 -0.000127327 -0.000083603 + 17 H : -0.000032941 -0.000115779 -0.000048921 + 18 H : -0.000113232 -0.000059265 -0.000027282 + 19 H : -0.000153162 0.000008361 -0.000006970 + 20 H : -0.000144091 0.000000504 0.000065882 + 21 H : -0.000056658 0.000052027 -0.000064874 + 22 H : -0.000052459 0.000151868 0.000073146 + 23 H : -0.000018298 0.000141939 -0.000075696 + 24 H : -0.000016403 0.000108175 -0.000013517 + +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 ... 0.0018000860 +RMS gradient ... 0.0002121422 +MAX gradient ... 0.0007001676 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001302231 -0.002118818 0.002598944 + 2 C : -0.003883643 -0.004353051 0.001050617 + 3 C : -0.000244751 0.010712325 0.002206312 + 4 C : -0.000023830 -0.009231331 -0.003746608 + 5 C : 0.004262970 0.002336867 0.002745390 + 6 C : -0.003443081 -0.001340604 -0.003697046 + 7 C : -0.012572576 0.003103663 0.006766425 + 8 C : 0.011735478 -0.006048739 0.001193308 + 9 C : -0.002608761 0.001218138 -0.002884797 + 10 C : 0.003241157 0.006135989 -0.005860385 + 11 H : -0.000431841 0.001701745 -0.000804489 + 12 H : 0.003087101 0.002477946 -0.000797162 + 13 H : 0.001245646 0.001573936 -0.000904769 + 14 H : -0.000036059 -0.002228229 -0.001808417 + 15 H : 0.000318161 0.001525495 0.000986318 + 16 H : -0.000017322 0.001778803 0.000208115 + 17 H : -0.001239178 -0.000228808 -0.000412133 + 18 H : 0.000238973 0.000243998 -0.000459905 + 19 H : 0.001445867 0.000007071 -0.002437537 + 20 H : 0.005296724 -0.002979503 0.000261138 + 21 H : -0.003762581 0.001401359 0.000772881 + 22 H : -0.000420141 -0.000031991 0.000425596 + 23 H : -0.000493278 -0.004550605 0.000579471 + 24 H : -0.000392804 -0.001105656 0.004018733 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000121680 0.0001843171 -0.0002361962 + +Norm of the Cartesian gradient ... 0.0309285050 +RMS gradient ... 0.0036449593 +MAX gradient ... 0.0125725756 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.715 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.146 sec ( 20.4%) +XC gradient .... 0.509 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 .... -388.633990982 Eh +Current gradient norm .... 0.030928505 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 .... 0.930047631 +Lowest eigenvalues of augmented Hessian: + -0.004762352 0.014923625 0.015194984 0.018717823 0.022952665 +Length of the computed step .... 0.395075443 +The final length of the internal step .... 0.395075443 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0366818340 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1137269716 RMS(Int)= 1.0051377519 + Iter 5: RMS(Cart)= 0.0000003816 RMS(Int)= 0.0000002956 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002752841 +Previously predicted energy change .... -0.005135663 +Actually observed energy change .... -0.006317444 +Ratio of predicted to observed change .... 1.230112563 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0063174441 0.0000050000 NO + RMS gradient 0.0017128285 0.0001000000 NO + MAX gradient 0.0060886349 0.0003000000 NO + RMS step 0.0366818340 0.0020000000 NO + MAX step 0.1206298936 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0176 Max(Angles) 3.23 + Max(Dihed) 6.91 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) 1.3460 0.002115 0.0022 1.3483 + 2. B(C 2,C 1) 1.5025 -0.001284 0.0087 1.5112 + 3. B(C 3,C 2) 1.5664 0.004247 -0.0082 1.5583 + 4. B(C 4,C 3) 1.5017 -0.000746 0.0034 1.5051 + 5. B(C 5,C 4) 1.3505 0.001944 0.0014 1.3519 + 6. B(C 6,C 5) 1.5125 0.001780 0.0008 1.5132 + 7. B(C 7,C 2) 1.5388 -0.002798 0.0176 1.5564 + 8. B(C 7,C 6) 1.5682 0.005888 -0.0124 1.5558 + 9. B(C 8,C 7) 1.5064 0.000441 0.0022 1.5086 + 10. B(C 9,C 8) 1.3473 0.001413 -0.0026 1.3447 + 11. B(H 10,C 0) 1.1017 -0.000439 -0.0008 1.1010 + 12. B(H 11,C 0) 1.1007 0.001066 -0.0002 1.1005 + 13. B(H 12,C 1) 1.1063 -0.000847 -0.0001 1.1061 + 14. B(H 13,C 2) 1.1158 -0.001107 -0.0006 1.1152 + 15. B(H 14,C 3) 1.1115 -0.000423 0.0011 1.1127 + 16. B(H 15,C 3) 1.1151 0.000017 0.0008 1.1159 + 17. B(H 16,C 4) 1.1050 0.000551 -0.0014 1.1036 + 18. B(H 17,C 5) 1.1026 -0.000200 0.0003 1.1028 + 19. B(H 18,C 6) 1.1085 -0.000010 0.0020 1.1105 + 20. B(H 19,C 6) 1.1135 -0.000281 0.0019 1.1155 + 21. B(H 20,C 7) 1.1123 -0.001103 -0.0000 1.1123 + 22. B(H 21,C 8) 1.1078 0.000449 0.0009 1.1086 + 23. B(H 22,C 9) 1.1029 0.000126 0.0014 1.1043 + 24. B(H 23,C 9) 1.1009 0.000444 0.0013 1.1022 + 25. A(C 1,C 0,H 11) 124.90 0.004076 -1.54 123.36 + 26. A(H 10,C 0,H 11) 114.94 -0.003996 1.62 116.56 + 27. A(C 1,C 0,H 10) 120.17 -0.000080 -0.08 120.09 + 28. A(C 0,C 1,H 12) 115.93 -0.003374 1.20 117.12 + 29. A(C 2,C 1,H 12) 113.13 0.000764 -0.41 112.72 + 30. A(C 0,C 1,C 2) 130.93 0.002619 -0.79 130.14 + 31. A(C 3,C 2,H 13) 104.31 -0.001065 1.08 105.39 + 32. A(C 1,C 2,C 3) 109.00 -0.000196 -0.26 108.74 + 33. A(C 1,C 2,H 13) 106.17 -0.000673 0.31 106.48 + 34. A(C 7,C 2,H 13) 107.10 0.000892 -0.37 106.73 + 35. A(C 3,C 2,C 7) 108.33 -0.000082 0.86 109.19 + 36. A(C 1,C 2,C 7) 120.72 0.000844 -1.27 119.45 + 37. A(C 2,C 3,C 4) 112.56 -0.001152 1.19 113.75 + 38. A(C 2,C 3,H 15) 108.26 -0.001500 0.87 109.13 + 39. A(C 4,C 3,H 15) 110.22 0.000900 -0.46 109.76 + 40. A(C 4,C 3,H 14) 111.04 0.001064 -0.97 110.07 + 41. A(C 2,C 3,H 14) 108.61 -0.000415 0.39 109.00 + 42. A(H 14,C 3,H 15) 105.89 0.001168 -1.03 104.86 + 43. A(C 5,C 4,H 16) 118.48 -0.002321 0.94 119.42 + 44. A(C 3,C 4,H 16) 117.46 0.000114 0.08 117.54 + 45. A(C 3,C 4,C 5) 124.05 0.002215 -1.03 123.01 + 46. A(C 4,C 5,H 17) 119.72 0.000564 -0.30 119.42 + 47. A(C 4,C 5,C 6) 121.90 -0.001189 0.54 122.44 + 48. A(C 6,C 5,H 17) 118.37 0.000624 -0.24 118.13 + 49. A(C 7,C 6,H 18) 109.27 -0.000309 0.40 109.67 + 50. A(C 5,C 6,H 18) 111.03 -0.000450 -0.08 110.95 + 51. A(H 18,C 6,H 19) 109.39 0.003577 -3.23 106.15 + 52. A(C 5,C 6,C 7) 109.88 -0.001211 2.00 111.87 + 53. A(C 7,C 6,H 19) 107.41 -0.002670 1.48 108.89 + 54. A(C 5,C 6,H 19) 109.79 0.001009 -0.31 109.48 + 55. A(C 6,C 7,C 8) 109.62 -0.000100 -0.52 109.11 + 56. A(C 2,C 7,C 8) 117.42 0.000593 -1.32 116.09 + 57. A(C 2,C 7,C 6) 107.08 0.000218 0.81 107.88 + 58. A(C 8,C 7,H 20) 106.76 -0.001560 0.69 107.46 + 59. A(C 6,C 7,H 20) 105.59 -0.002257 2.01 107.60 + 60. A(C 2,C 7,H 20) 109.77 0.002791 -1.28 108.48 + 61. A(C 7,C 8,C 9) 124.61 -0.001755 0.70 125.31 + 62. A(C 9,C 8,H 21) 119.29 0.001023 -0.43 118.86 + 63. A(C 7,C 8,H 21) 116.09 0.000734 -0.28 115.80 + 64. A(H 22,C 9,H 23) 120.73 0.006089 -2.49 118.24 + 65. A(C 8,C 9,H 23) 120.12 -0.002569 1.10 121.22 + 66. A(C 8,C 9,H 22) 119.14 -0.003520 1.39 120.54 + 67. D(C 2,C 1,C 0,H 10) -179.12 -0.000361 0.55 -178.57 + 68. D(C 2,C 1,C 0,H 11) 0.81 -0.000579 0.95 1.77 + 69. D(H 12,C 1,C 0,H 11) 179.58 0.000025 0.04 179.62 + 70. D(H 12,C 1,C 0,H 10) -0.35 0.000244 -0.36 -0.71 + 71. D(C 3,C 2,C 1,H 12) -56.09 0.000751 -1.90 -57.99 + 72. D(C 3,C 2,C 1,C 0) 122.71 0.001301 -2.79 119.91 + 73. D(H 13,C 2,C 1,C 0) -125.45 -0.000339 -1.52 -126.98 + 74. D(C 7,C 2,C 1,H 12) 177.65 0.000336 -1.79 175.86 + 75. D(C 7,C 2,C 1,C 0) -3.55 0.000885 -2.69 -6.24 + 76. D(H 14,C 3,C 2,C 7) -166.82 -0.000500 0.48 -166.34 + 77. D(H 14,C 3,C 2,C 1) 60.09 -0.001390 1.66 61.75 + 78. D(C 4,C 3,C 2,H 13) 70.39 0.000254 0.74 71.14 + 79. D(C 4,C 3,C 2,C 7) -43.44 -0.000219 0.30 -43.14 + 80. D(H 14,C 3,C 2,H 13) -52.98 -0.000027 0.92 -52.07 + 81. D(C 4,C 3,C 2,C 1) -176.54 -0.001110 1.49 -175.05 + 82. D(H 16,C 4,C 3,H 14) -49.83 -0.001131 1.76 -48.07 + 83. D(H 16,C 4,C 3,C 2) -171.84 -0.000548 1.10 -170.73 + 84. D(C 5,C 4,C 3,H 15) -111.11 0.001256 -0.52 -111.62 + 85. D(C 5,C 4,C 3,H 14) 131.87 -0.001391 1.71 133.59 + 86. D(C 5,C 4,C 3,C 2) 9.86 -0.000808 1.06 10.92 + 87. D(H 17,C 5,C 4,H 16) 1.51 -0.000896 0.28 1.79 + 88. D(C 6,C 5,C 4,H 16) -178.36 -0.000465 0.48 -177.88 + 89. D(H 17,C 5,C 4,C 3) 179.80 -0.000594 0.31 180.11 + 90. D(C 6,C 5,C 4,C 3) -0.08 -0.000163 0.52 0.43 + 91. D(H 19,C 6,C 5,C 4) -93.96 0.003435 -5.13 -99.08 + 92. D(H 18,C 6,C 5,H 17) -34.92 -0.001004 -0.49 -35.41 + 93. D(H 18,C 6,C 5,C 4) 144.96 -0.001429 -0.69 144.27 + 94. D(C 7,C 6,C 5,H 17) -155.91 0.000483 -2.19 -158.10 + 95. D(C 7,C 6,C 5,C 4) 23.97 0.000058 -2.39 21.58 + 96. D(C 6,C 7,C 2,C 3) 67.27 0.001091 -3.29 63.98 + 97. D(C 6,C 7,C 2,C 1) -166.17 0.001447 -3.89 -170.06 + 98. D(C 8,C 7,C 6,H 19) -65.95 -0.003216 6.91 -59.04 + 99. D(C 8,C 7,C 6,H 18) 52.61 -0.000638 4.13 56.75 + 100. D(C 2,C 7,C 6,H 19) 62.44 -0.002386 5.49 67.93 + 101. D(C 2,C 7,C 6,H 18) -179.00 0.000192 2.72 -176.28 + 102. D(C 2,C 7,C 6,C 5) -56.95 -0.001339 4.05 -52.90 + 103. D(C 8,C 7,C 2,H 13) 79.01 0.002397 -5.70 73.31 + 104. D(C 8,C 7,C 6,C 5) 174.66 -0.002169 5.47 180.13 + 105. D(C 8,C 7,C 2,C 3) -169.01 0.001562 -4.23 -173.24 + 106. D(C 8,C 7,C 2,C 1) -42.44 0.001918 -4.83 -47.28 + 107. D(C 6,C 7,C 2,H 13) -44.71 0.001926 -4.76 -49.47 + 108. D(H 21,C 8,C 7,C 6) 65.33 0.000020 2.62 67.95 + 109. D(H 21,C 8,C 7,C 2) -57.10 -0.000636 2.95 -54.15 + 110. D(C 9,C 8,C 7,H 20) 0.78 -0.003586 6.64 7.42 + 111. D(C 9,C 8,C 7,C 6) -113.14 -0.000083 4.20 -108.93 + 112. D(C 9,C 8,C 7,C 2) 124.44 -0.000740 4.53 128.97 + 113. D(H 23,C 9,C 8,H 21) -0.32 0.000016 0.67 0.35 + 114. D(H 23,C 9,C 8,C 7) 178.09 0.000116 -0.96 177.14 + 115. D(H 22,C 9,C 8,H 21) 179.91 0.000090 0.50 180.41 + 116. D(H 22,C 9,C 8,C 7) -1.68 0.000191 -1.13 -2.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.298 %) +Internal coordinates : 0.000 s ( 0.397 %) +B/P matrices and projection : 0.001 s (16.971 %) +Hessian update/contruction : 0.000 s ( 4.545 %) +Making the step : 0.001 s (13.775 %) +Converting the step to Cartesian: 0.000 s ( 1.608 %) +Storing new data : 0.000 s ( 0.357 %) +Checking convergence : 0.000 s ( 0.516 %) +Final printing : 0.003 s (61.513 %) +Total time : 0.005 s + +Time for energy+gradient : 5.139 s +Time for complete geometry iter : 5.738 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.652293 0.880167 0.012025 + C 1.988580 -0.205365 0.458003 + C 0.532987 -0.584881 0.312793 + C 0.441670 -1.941566 -0.448049 + C -0.968341 -2.367108 -0.759003 + C -2.034768 -1.550124 -0.605655 + C -1.901069 -0.125500 -0.112905 + C -0.462318 0.425717 -0.327442 + C -0.393079 1.842875 0.185106 + C -0.288453 2.942272 -0.582075 + H 3.733534 0.979466 0.194298 + H 2.168093 1.702832 -0.535525 + H 2.579262 -0.973706 0.991138 + H 0.157682 -0.796306 1.341471 + H 0.955080 -2.727624 0.149044 + H 1.030841 -1.871025 -1.393091 + H -1.118380 -3.386326 -1.154805 + H -3.043157 -1.923445 -0.850657 + H -2.635064 0.538453 -0.616428 + H -2.143286 -0.086346 0.975236 + H -0.274934 0.458221 -1.423349 + H -0.487809 1.963851 1.283042 + H -0.199535 2.854400 -1.679308 + H -0.289829 3.951068 -0.138068 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.012108 1.663274 0.022724 + 1 C 6.0000 0 12.011 3.757872 -0.388084 0.865501 + 2 C 6.0000 0 12.011 1.007199 -1.105265 0.591093 + 3 C 6.0000 0 12.011 0.834636 -3.669027 -0.846689 + 4 C 6.0000 0 12.011 -1.829898 -4.473186 -1.434307 + 5 C 6.0000 0 12.011 -3.845155 -2.929310 -1.144523 + 6 C 6.0000 0 12.011 -3.592499 -0.237161 -0.213360 + 7 C 6.0000 0 12.011 -0.873654 0.804489 -0.618776 + 8 C 6.0000 0 12.011 -0.742811 3.482530 0.349800 + 9 C 6.0000 0 12.011 -0.545098 5.560088 -1.099962 + 10 H 1.0000 0 1.008 7.055357 1.850923 0.367169 + 11 H 1.0000 0 1.008 4.097102 3.217886 -1.011996 + 12 H 1.0000 0 1.008 4.874098 -1.840038 1.872980 + 13 H 1.0000 0 1.008 0.297975 -1.504801 2.535012 + 14 H 1.0000 0 1.008 1.804839 -5.154462 0.281653 + 15 H 1.0000 0 1.008 1.948008 -3.535725 -2.632561 + 16 H 1.0000 0 1.008 -2.113432 -6.399229 -2.182265 + 17 H 1.0000 0 1.008 -5.750734 -3.634783 -1.607509 + 18 H 1.0000 0 1.008 -4.979549 1.017528 -1.164881 + 19 H 1.0000 0 1.008 -4.050224 -0.163170 1.842929 + 20 H 1.0000 0 1.008 -0.519550 0.865913 -2.689740 + 21 H 1.0000 0 1.008 -0.921825 3.711141 2.424598 + 22 H 1.0000 0 1.008 -0.377066 5.394035 -3.173432 + 23 H 1.0000 0 1.008 -0.547697 7.466437 -0.260910 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.348254819985 0.00000000 0.00000000 + C 2 1 0 1.511247824927 130.13236316 0.00000000 + C 3 2 1 1.558143381934 108.78543820 119.89858622 + C 4 3 2 1.505293689526 113.69778933 184.98513919 + C 5 4 3 1.352126530921 122.99326595 10.91657074 + C 6 5 4 1.513351199729 122.41474098 0.37967745 + C 7 6 5 1.555593401051 111.73882395 21.51000209 + C 8 7 6 1.508587819582 109.17548723 180.13639616 + C 9 8 7 1.344687876440 125.29361024 251.03204534 + H 1 2 3 1.100983853737 120.08622666 181.44083973 + H 1 2 3 1.100472252689 123.35823319 1.77498498 + H 2 1 3 1.106112878485 117.11802000 177.84004938 + H 3 2 1 1.115227622089 106.44614301 233.03578183 + H 4 3 2 1.112653052667 109.02893997 61.75289414 + H 4 3 2 1.115887308531 109.12047510 307.82226396 + H 5 4 3 1.103619845016 117.54917265 189.23966609 + H 6 5 4 1.102833778161 119.43464509 180.05148996 + H 7 6 5 1.110458551835 110.90488780 144.23397657 + H 7 6 5 1.115460943308 109.35903675 260.94015731 + H 8 7 6 1.112286466566 107.58081935 63.84793368 + H 9 8 7 1.108635254484 115.78917827 67.90810078 + H 10 9 8 1.104331568150 120.53533740 357.19777208 + H 10 9 8 1.102186395609 121.22365842 177.13808863 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.547832368510 0.00000000 0.00000000 + C 2 1 0 2.855844509596 130.13236316 0.00000000 + C 3 2 1 2.944464269237 108.78543820 119.89858622 + C 4 3 2 2.844592824324 113.69778933 184.98513919 + C 5 4 3 2.555148841850 122.99326595 10.91657074 + C 6 5 4 2.859819311930 122.41474098 0.37967745 + C 7 6 5 2.939645503721 111.73882395 21.51000209 + C 8 7 6 2.850817827979 109.17548723 180.13639616 + C 9 8 7 2.541091822077 125.29361024 251.03204534 + H 1 2 3 2.080557961432 120.08622666 181.44083973 + H 1 2 3 2.079591175562 123.35823319 1.77498498 + H 2 1 3 2.090250413540 117.11802000 177.84004938 + H 3 2 1 2.107474782732 106.44614301 233.03578183 + H 4 3 2 2.102609551612 109.02893997 61.75289414 + H 4 3 2 2.108721409442 109.12047510 307.82226396 + H 5 4 3 2.085539263041 117.54917265 189.23966609 + H 6 5 4 2.084053811962 119.43464509 180.05148996 + H 7 6 5 2.098462546040 110.90488780 144.23397657 + H 7 6 5 2.107915695937 109.35903675 260.94015731 + H 8 7 6 2.101916804277 107.58081935 63.84793368 + H 9 8 7 2.095017013384 115.78917827 67.90810078 + H 10 9 8 2.086884224847 120.53533740 357.19777208 + H 10 9 8 2.082830436235 121.22365842 177.13808863 + + + + ************************************************************ + * 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 ... 4866 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12215 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 544 shell pairs + la=2 lb=0: 535 shell pairs + la=2 lb=1: 308 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 = 9.84 + MB left = 4086.16 + 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= 508.557757623070 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.172e-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 ... 104534 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4356 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.8 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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6013987617834573 0.00e+00 1.07e-03 7.58e-03 3.02e-02 0.700 0.1 + 2 -388.6043765394422280 -2.98e-03 1.01e-03 6.91e-03 2.38e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6066822855661940 -2.31e-03 7.91e-04 5.23e-03 1.75e-02 0.700 0.1 + 4 -388.6083207360419465 -1.64e-03 1.96e-03 1.26e-02 1.25e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6121581831539515 -3.84e-03 7.48e-05 3.94e-04 3.78e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6121604453907139 -2.26e-06 5.69e-05 2.89e-04 7.54e-05 0.1 + 7 -388.6121608933971174 -4.48e-07 3.01e-05 3.51e-04 6.39e-05 0.1 + 8 -388.6121608059937671 8.74e-08 2.21e-05 2.33e-04 1.14e-04 0.1 + 9 -388.6121609944738111 -1.88e-07 1.50e-05 1.00e-04 1.94e-05 0.1 + 10 -388.6121609783365329 1.61e-08 9.14e-06 6.35e-05 2.35e-05 0.1 + 11 -388.6121610175217711 -3.92e-08 3.58e-06 3.53e-05 5.01e-06 0.1 + 12 -388.6121610142141662 3.31e-09 2.32e-06 2.68e-05 1.17e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61216101879631 Eh -10574.67451 eV + +Components: +Nuclear Repulsion : 508.55775762306951 Eh 13838.56012 eV +Electronic Energy : -897.16991864186582 Eh -24413.23463 eV +One Electron Energy: -1531.33472972798245 Eh -41669.73644 eV +Two Electron Energy: 634.16481108611663 Eh 17256.50181 eV + +Virial components: +Potential Energy : -772.38534759343429 Eh -21017.67383 eV +Kinetic Energy : 383.77318657463803 Eh 10442.99932 eV +Virial Ratio : 2.01260894354644 + +DFT components: +N(Alpha) : 37.000010372346 electrons +N(Beta) : 37.000010372346 electrons +N(Total) : 74.000020744692 electrons +E(X) : -56.289844193255 Eh +E(C) : -2.427150114210 Eh +E(XC) : -58.716994307465 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.3076e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6825e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3151e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.7782e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1684e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8890e-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 -0.025185803 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.637346822142 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000700153 0.000153147 0.000031019 + 2 C : 0.000591017 -0.000096882 0.000203035 + 3 C : 0.000168951 -0.000194251 0.000163084 + 4 C : 0.000167576 -0.000469355 -0.000086074 + 5 C : -0.000161378 -0.000485534 -0.000161902 + 6 C : -0.000453665 -0.000271018 -0.000105340 + 7 C : -0.000496045 0.000012618 0.000053724 + 8 C : -0.000181048 0.000135011 -0.000037198 + 9 C : -0.000187916 0.000550266 0.000098576 + 10 C : -0.000115109 0.000636094 -0.000144792 + 11 H : 0.000110430 0.000028739 0.000004095 + 12 H : 0.000163724 0.000042619 -0.000005422 + 13 H : 0.000124464 -0.000011781 0.000057870 + 14 H : 0.000044239 -0.000053961 0.000098988 + 15 H : 0.000049014 -0.000136951 0.000005511 + 16 H : 0.000052665 -0.000129511 -0.000077374 + 17 H : -0.000032345 -0.000115533 -0.000044380 + 18 H : -0.000111516 -0.000058632 -0.000028185 + 19 H : -0.000151607 0.000007614 -0.000019972 + 20 H : -0.000144775 0.000002308 0.000057853 + 21 H : -0.000051112 0.000056925 -0.000069235 + 22 H : -0.000051120 0.000148867 0.000079441 + 23 H : -0.000018920 0.000141803 -0.000066207 + 24 H : -0.000015677 0.000107398 -0.000007116 + +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 ... 0.0017919154 +RMS gradient ... 0.0002111793 +MAX gradient ... 0.0007001535 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002631994 0.002556337 0.000636202 + 2 C : -0.000057849 -0.004000376 0.002196795 + 3 C : 0.001222588 0.001834176 0.003071165 + 4 C : 0.000053049 -0.002476383 -0.000920869 + 5 C : 0.003065712 -0.004666175 0.000220302 + 6 C : -0.004366004 0.000095434 -0.001435981 + 7 C : -0.004202928 0.004438442 0.003565759 + 8 C : 0.000644696 -0.001598487 -0.001519672 + 9 C : -0.000979893 0.002392497 -0.003816794 + 10 C : 0.001354371 0.001450983 -0.000823298 + 11 H : -0.000479756 0.000328380 -0.000124182 + 12 H : 0.000980677 0.001048107 -0.000791496 + 13 H : 0.000086640 0.000557483 -0.000874565 + 14 H : 0.000251157 -0.001226166 -0.001428653 + 15 H : 0.000097183 0.000375346 0.000100941 + 16 H : 0.000229313 0.000046162 -0.000144304 + 17 H : -0.000448223 0.000116781 -0.000515206 + 18 H : 0.000432203 -0.000311959 -0.000504814 + 19 H : -0.000225445 0.000458322 0.000061024 + 20 H : 0.001328037 -0.001650651 0.000295499 + 21 H : -0.000694172 0.001092174 0.000857267 + 22 H : -0.000672531 0.000406860 0.000800818 + 23 H : -0.000074953 -0.001621284 -0.000495282 + 24 H : -0.000175865 0.000353996 0.001589344 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001050284 0.0001141348 -0.0002481026 + +Norm of the Cartesian gradient ... 0.0145812382 +RMS gradient ... 0.0017184154 +MAX gradient ... 0.0046661748 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.716 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.147 sec ( 20.5%) +XC gradient .... 0.509 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 .... -388.637346822 Eh +Current gradient norm .... 0.014581238 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 .... 0.938780422 +Lowest eigenvalues of augmented Hessian: + -0.002190862 0.012201110 0.015062719 0.017671563 0.019986975 +Length of the computed step .... 0.366982583 +The final length of the internal step .... 0.366982583 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0340734774 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1056887929 RMS(Int)= 0.0340221635 + Iter 5: RMS(Cart)= 0.0000002233 RMS(Int)= 0.0000001589 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001242960 +Previously predicted energy change .... -0.002752841 +Actually observed energy change .... -0.003355840 +Ratio of predicted to observed change .... 1.219046108 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0033558402 0.0000050000 NO + RMS gradient 0.0013094487 0.0001000000 NO + MAX gradient 0.0048418828 0.0003000000 NO + RMS step 0.0340734774 0.0020000000 NO + MAX step 0.1171911497 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0100 Max(Angles) 1.94 + Max(Dihed) 6.71 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) 1.3483 0.004804 -0.0023 1.3459 + 2. B(C 2,C 1) 1.5112 0.003269 -0.0001 1.5111 + 3. B(C 3,C 2) 1.5581 0.003351 -0.0092 1.5490 + 4. B(C 4,C 3) 1.5053 0.001199 -0.0008 1.5045 + 5. B(C 5,C 4) 1.3521 0.004809 -0.0031 1.3490 + 6. B(C 6,C 5) 1.5134 0.004079 -0.0050 1.5084 + 7. B(C 7,C 2) 1.5562 0.004842 0.0026 1.5588 + 8. B(C 7,C 6) 1.5556 0.003526 -0.0100 1.5456 + 9. B(C 8,C 7) 1.5086 0.001840 -0.0014 1.5071 + 10. B(C 9,C 8) 1.3447 0.000083 -0.0012 1.3435 + 11. B(H 10,C 0) 1.1010 -0.000462 0.0000 1.1010 + 12. B(H 11,C 0) 1.1005 0.000747 -0.0005 1.0999 + 13. B(H 12,C 1) 1.1061 -0.000763 0.0007 1.1069 + 14. B(H 13,C 2) 1.1152 -0.001169 0.0013 1.1165 + 15. B(H 14,C 3) 1.1127 -0.000165 0.0007 1.1134 + 16. B(H 15,C 3) 1.1159 0.000246 0.0000 1.1159 + 17. B(H 16,C 4) 1.1036 0.000138 -0.0006 1.1030 + 18. B(H 17,C 5) 1.1028 -0.000178 0.0004 1.1032 + 19. B(H 18,C 6) 1.1105 0.000395 0.0007 1.1111 + 20. B(H 19,C 6) 1.1155 -0.000059 0.0013 1.1167 + 21. B(H 20,C 7) 1.1123 -0.000929 0.0009 1.1132 + 22. B(H 21,C 8) 1.1086 0.000894 -0.0008 1.1078 + 23. B(H 22,C 9) 1.1043 0.000617 -0.0001 1.1042 + 24. B(H 23,C 9) 1.1022 0.000963 -0.0005 1.1016 + 25. A(C 1,C 0,H 11) 123.36 0.001713 -1.04 122.31 + 26. A(H 10,C 0,H 11) 116.55 -0.001220 0.97 117.53 + 27. A(C 1,C 0,H 10) 120.09 -0.000493 0.07 120.15 + 28. A(C 0,C 1,H 12) 117.12 -0.002037 0.93 118.04 + 29. A(C 2,C 1,H 12) 112.72 -0.001048 0.04 112.75 + 30. A(C 0,C 1,C 2) 130.13 0.003097 -0.98 129.16 + 31. A(C 3,C 2,H 13) 105.40 -0.000714 1.08 106.48 + 32. A(C 1,C 2,C 3) 108.79 -0.000513 -0.19 108.59 + 33. A(C 1,C 2,H 13) 106.45 -0.000805 0.40 106.85 + 34. A(C 7,C 2,H 13) 106.70 0.000328 -0.18 106.52 + 35. A(C 3,C 2,C 7) 109.09 -0.000391 0.86 109.95 + 36. A(C 1,C 2,C 7) 119.50 0.001809 -1.59 117.91 + 37. A(C 2,C 3,C 4) 113.70 0.000863 0.44 114.13 + 38. A(C 2,C 3,H 15) 109.12 -0.000356 0.40 109.52 + 39. A(C 4,C 3,H 15) 109.72 0.000093 -0.25 109.48 + 40. A(C 4,C 3,H 14) 110.08 -0.000396 -0.46 109.62 + 41. A(C 2,C 3,H 14) 109.03 -0.000346 0.26 109.29 + 42. A(H 14,C 3,H 15) 104.80 0.000074 -0.49 104.31 + 43. A(C 5,C 4,H 16) 119.44 -0.000322 0.50 119.94 + 44. A(C 3,C 4,H 16) 117.55 0.000686 -0.10 117.45 + 45. A(C 3,C 4,C 5) 122.99 -0.000368 -0.40 122.59 + 46. A(C 4,C 5,H 17) 119.43 -0.000701 -0.04 119.39 + 47. A(C 4,C 5,C 6) 122.41 0.000203 0.34 122.76 + 48. A(C 6,C 5,H 17) 118.15 0.000497 -0.30 117.85 + 49. A(C 7,C 6,H 18) 109.69 0.000064 0.05 109.74 + 50. A(C 5,C 6,H 18) 110.90 -0.000052 -0.32 110.58 + 51. A(H 18,C 6,H 19) 106.13 0.000756 -1.94 104.19 + 52. A(C 5,C 6,C 7) 111.74 -0.000686 1.53 113.27 + 53. A(C 7,C 6,H 19) 108.84 -0.000085 0.64 109.48 + 54. A(C 5,C 6,H 19) 109.36 0.000077 -0.05 109.31 + 55. A(C 6,C 7,C 8) 109.18 -0.000678 -0.32 108.86 + 56. A(C 2,C 7,C 8) 116.16 0.001496 -1.60 114.56 + 57. A(C 2,C 7,C 6) 107.74 -0.000015 0.84 108.58 + 58. A(C 8,C 7,H 20) 107.43 -0.001734 0.87 108.30 + 59. A(C 6,C 7,H 20) 107.58 0.000335 1.02 108.60 + 60. A(C 2,C 7,H 20) 108.46 0.000555 -0.56 107.90 + 61. A(C 7,C 8,C 9) 125.29 -0.000006 0.31 125.60 + 62. A(C 9,C 8,H 21) 118.85 -0.000272 -0.14 118.70 + 63. A(C 7,C 8,H 21) 115.79 0.000276 -0.21 115.58 + 64. A(H 22,C 9,H 23) 118.24 0.002017 -1.56 116.68 + 65. A(C 8,C 9,H 23) 121.22 -0.000734 0.66 121.88 + 66. A(C 8,C 9,H 22) 120.54 -0.001283 0.90 121.43 + 67. D(C 2,C 1,C 0,H 10) -178.56 -0.000322 0.65 -177.91 + 68. D(C 2,C 1,C 0,H 11) 1.77 -0.000525 1.09 2.86 + 69. D(H 12,C 1,C 0,H 11) 179.62 -0.000129 0.30 179.91 + 70. D(H 12,C 1,C 0,H 10) -0.72 0.000074 -0.14 -0.85 + 71. D(C 3,C 2,C 1,H 12) -58.02 0.000683 -2.14 -60.16 + 72. D(C 3,C 2,C 1,C 0) 119.90 0.001044 -2.89 117.01 + 73. D(H 13,C 2,C 1,C 0) -126.96 -0.000419 -1.56 -128.53 + 74. D(C 7,C 2,C 1,H 12) 175.87 0.000216 -1.86 174.01 + 75. D(C 7,C 2,C 1,C 0) -6.22 0.000577 -2.62 -8.83 + 76. D(H 14,C 3,C 2,C 7) -166.32 0.000281 0.11 -166.21 + 77. D(H 14,C 3,C 2,C 1) 61.75 -0.001388 1.67 63.43 + 78. D(C 4,C 3,C 2,H 13) 71.16 -0.000049 0.71 71.87 + 79. D(C 4,C 3,C 2,C 7) -43.09 0.000112 0.02 -43.07 + 80. D(H 14,C 3,C 2,H 13) -52.07 0.000120 0.80 -51.27 + 81. D(C 4,C 3,C 2,C 1) -175.01 -0.001558 1.58 -173.43 + 82. D(H 16,C 4,C 3,H 14) -48.11 -0.000410 1.80 -46.31 + 83. D(H 16,C 4,C 3,C 2) -170.76 -0.000276 1.50 -169.26 + 84. D(C 5,C 4,C 3,H 15) -111.59 -0.000344 0.36 -111.23 + 85. D(C 5,C 4,C 3,H 14) 133.57 -0.000263 1.32 134.90 + 86. D(C 5,C 4,C 3,C 2) 10.92 -0.000129 1.02 11.94 + 87. D(H 17,C 5,C 4,H 16) 1.76 0.000018 -0.10 1.66 + 88. D(C 6,C 5,C 4,H 16) -177.91 0.000163 0.05 -177.86 + 89. D(H 17,C 5,C 4,C 3) -179.95 -0.000116 0.36 -179.59 + 90. D(C 6,C 5,C 4,C 3) 0.38 0.000029 0.51 0.89 + 91. D(H 19,C 6,C 5,C 4) -99.06 0.000911 -4.35 -103.41 + 92. D(H 18,C 6,C 5,H 17) -35.44 0.000119 -1.59 -37.03 + 93. D(H 18,C 6,C 5,C 4) 144.23 -0.000028 -1.74 142.49 + 94. D(C 7,C 6,C 5,H 17) -158.17 0.000561 -2.51 -160.67 + 95. D(C 7,C 6,C 5,C 4) 21.51 0.000414 -2.66 18.85 + 96. D(C 6,C 7,C 2,C 3) 63.97 0.000274 -2.67 61.30 + 97. D(C 6,C 7,C 2,C 1) -170.06 0.000689 -3.43 -173.50 + 98. D(C 8,C 7,C 6,H 19) -58.99 -0.002218 6.71 -52.28 + 99. D(C 8,C 7,C 6,H 18) 56.72 -0.001326 4.79 61.52 + 100. D(C 2,C 7,C 6,H 19) 67.98 -0.000809 5.08 73.05 + 101. D(C 2,C 7,C 6,H 18) -176.31 0.000083 3.16 -173.15 + 102. D(C 2,C 7,C 6,C 5) -52.90 -0.000413 3.83 -49.07 + 103. D(C 8,C 7,C 2,H 13) 73.33 0.001262 -5.07 68.27 + 104. D(C 8,C 7,C 6,C 5) -179.86 -0.001821 5.46 -174.40 + 105. D(C 8,C 7,C 2,C 3) -173.26 0.000413 -3.51 -176.77 + 106. D(C 8,C 7,C 2,C 1) -47.29 0.000828 -4.28 -51.56 + 107. D(C 6,C 7,C 2,H 13) -49.44 0.001123 -4.22 -53.67 + 108. D(H 21,C 8,C 7,C 6) 67.91 -0.000314 3.43 71.34 + 109. D(H 21,C 8,C 7,C 2) -54.11 -0.000827 3.73 -50.38 + 110. D(C 9,C 8,C 7,H 20) 7.42 -0.001174 5.51 12.93 + 111. D(C 9,C 8,C 7,C 6) -108.97 -0.000271 4.02 -104.95 + 112. D(C 9,C 8,C 7,C 2) 129.01 -0.000784 4.32 133.33 + 113. D(H 23,C 9,C 8,H 21) 0.35 -0.000037 0.29 0.64 + 114. D(H 23,C 9,C 8,C 7) 177.14 -0.000066 -0.31 176.83 + 115. D(H 22,C 9,C 8,H 21) -179.59 0.000067 0.03 -179.56 + 116. D(H 22,C 9,C 8,C 7) -2.80 0.000039 -0.57 -3.37 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.081 %) +Internal coordinates : 0.000 s ( 1.374 %) +B/P matrices and projection : 0.002 s (35.248 %) +Hessian update/contruction : 0.000 s ( 6.306 %) +Making the step : 0.001 s (21.284 %) +Converting the step to Cartesian: 0.000 s ( 2.410 %) +Storing new data : 0.000 s ( 0.541 %) +Checking convergence : 0.000 s ( 0.631 %) +Final printing : 0.001 s (31.126 %) +Total time : 0.004 s + +Time for energy+gradient : 5.150 s +Time for complete geometry iter : 5.781 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.635658 0.852241 -0.087960 + C 1.989568 -0.201872 0.443954 + C 0.533437 -0.587826 0.324608 + C 0.441260 -1.954725 -0.398107 + C -0.963817 -2.384395 -0.722692 + C -2.019110 -1.549287 -0.625978 + C -1.881586 -0.108063 -0.202649 + C -0.439977 0.430792 -0.341973 + C -0.380841 1.823191 0.231800 + C -0.316449 2.960608 -0.480362 + H 3.718793 0.973255 0.068077 + H 2.117335 1.624080 -0.675743 + H 2.581380 -0.937391 1.021785 + H 0.157025 -0.752532 1.362782 + H 0.936910 -2.734007 0.223674 + H 1.046671 -1.923157 -1.334995 + H -1.111426 -3.420692 -1.070474 + H -3.028530 -1.920876 -0.871180 + H -2.581470 0.536521 -0.776491 + H -2.217774 -0.001363 0.856908 + H -0.185795 0.488118 -1.424260 + H -0.457386 1.889692 1.334969 + H -0.246633 2.946893 -1.582263 + H -0.327242 3.950797 0.002365 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.980672 1.610502 -0.166220 + 1 C 6.0000 0 12.011 3.759738 -0.381484 0.838951 + 2 C 6.0000 0 12.011 1.008049 -1.110830 0.613420 + 3 C 6.0000 0 12.011 0.833861 -3.693894 -0.752312 + 4 C 6.0000 0 12.011 -1.821350 -4.505853 -1.365690 + 5 C 6.0000 0 12.011 -3.815566 -2.927728 -1.182927 + 6 C 6.0000 0 12.011 -3.555683 -0.204209 -0.382950 + 7 C 6.0000 0 12.011 -0.831437 0.814079 -0.646236 + 8 C 6.0000 0 12.011 -0.719685 3.445332 0.438038 + 9 C 6.0000 0 12.011 -0.598001 5.594738 -0.907752 + 10 H 1.0000 0 1.008 7.027500 1.839185 0.128646 + 11 H 1.0000 0 1.008 4.001183 3.069067 -1.276970 + 12 H 1.0000 0 1.008 4.878102 -1.771412 1.930894 + 13 H 1.0000 0 1.008 0.296735 -1.422079 2.575285 + 14 H 1.0000 0 1.008 1.770504 -5.166525 0.422683 + 15 H 1.0000 0 1.008 1.977922 -3.634240 -2.522776 + 16 H 1.0000 0 1.008 -2.100292 -6.464172 -2.022902 + 17 H 1.0000 0 1.008 -5.723093 -3.629930 -1.646292 + 18 H 1.0000 0 1.008 -4.878272 1.013877 -1.467355 + 19 H 1.0000 0 1.008 -4.190985 -0.002575 1.619321 + 20 H 1.0000 0 1.008 -0.351102 0.922409 -2.691462 + 21 H 1.0000 0 1.008 -0.864333 3.571000 2.522727 + 22 H 1.0000 0 1.008 -0.466069 5.568820 -2.990044 + 23 H 1.0000 0 1.008 -0.618397 7.465923 0.004469 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.345926934286 0.00000000 0.00000000 + C 2 1 0 1.511132197095 129.15206560 0.00000000 + C 3 2 1 1.548943147397 108.63766732 116.99463094 + C 4 3 2 1.504730969185 114.09192648 186.59230498 + C 5 4 3 1.349223271784 122.55758741 11.94058927 + C 6 5 4 1.508392251590 122.69722990 0.85461075 + C 7 6 5 1.545319572282 113.13658286 18.80470745 + C 8 7 6 1.507145367614 108.93124804 185.60648475 + C 9 8 7 1.343516496329 125.60697912 255.01740817 + H 1 2 3 1.100987080996 120.15383415 182.09796528 + H 1 2 3 1.099947178048 122.31335343 2.86616392 + H 2 1 3 1.106851005766 118.04012819 177.04219942 + H 3 2 1 1.116521091059 106.80403614 231.48261544 + H 4 3 2 1.113356148848 109.30574470 63.43179215 + H 4 3 2 1.115920892566 109.54094312 309.71490797 + H 5 4 3 1.103019953840 117.46760387 190.70501493 + H 6 5 4 1.103236468111 119.42147157 180.36755287 + H 7 6 5 1.111134666125 110.60429458 142.46098881 + H 7 6 5 1.116721415680 109.27659226 256.58587723 + H 8 7 6 1.113211340784 108.57947465 67.89345233 + H 9 8 7 1.107819958116 115.58507971 71.30849104 + H 10 9 8 1.104196320946 121.43198662 356.62921797 + H 10 9 8 1.101642216190 121.88427338 176.82768433 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.543433302068 0.00000000 0.00000000 + C 2 1 0 2.855626004660 129.15206560 0.00000000 + C 3 2 1 2.927078345594 108.63766732 116.99463094 + C 4 3 2 2.843529436990 114.09192648 186.59230498 + C 5 4 3 2.549662477185 122.55758741 11.94058927 + C 6 5 4 2.850448258035 122.69722990 0.85461075 + C 7 6 5 2.920230781001 113.13658286 18.80470745 + C 8 7 6 2.848091988798 108.93124804 185.60648475 + C 9 8 7 2.538878234468 125.60697912 255.01740817 + H 1 2 3 2.080564060068 120.15383415 182.09796528 + H 1 2 3 2.078598928290 122.31335343 2.86616392 + H 2 1 3 2.091645271954 118.04012819 177.04219942 + H 3 2 1 2.109919084848 106.80403614 231.48261544 + H 4 3 2 2.103938210841 109.30574470 63.43179215 + H 4 3 2 2.108784874071 109.54094312 309.71490797 + H 5 4 3 2.084405633008 117.46760387 190.70501493 + H 6 5 4 2.084814785684 119.42147157 180.36755287 + H 7 6 5 2.099740216883 110.60429458 142.46098881 + H 7 6 5 2.110297643521 109.27659226 256.58587723 + H 8 7 6 2.103664563256 108.57947465 67.89345233 + H 9 8 7 2.093476326531 115.58507971 71.30849104 + H 10 9 8 2.086628644671 121.43198662 356.62921797 + H 10 9 8 2.081802086166 121.88427338 176.82768433 + + + + ************************************************************ + * 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 ... 4866 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12238 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 308 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 = 9.84 + MB left = 4086.16 + 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= 509.547056516319 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.869e-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 ... 104501 +Total number of batches ... 1644 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6042758651074678 0.00e+00 9.85e-04 6.61e-03 2.89e-02 0.700 0.1 + 2 -388.6068366350520478 -2.56e-03 9.32e-04 6.02e-03 2.27e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6088227326800393 -1.99e-03 7.34e-04 4.76e-03 1.67e-02 0.700 0.1 + 4 -388.6102351738542779 -1.41e-03 1.82e-03 1.17e-02 1.20e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6135425098396468 -3.31e-03 6.96e-05 3.39e-04 3.58e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6135445882900399 -2.08e-06 5.63e-05 2.77e-04 8.43e-05 0.1 + 7 -388.6135450227042725 -4.34e-07 2.76e-05 2.66e-04 5.60e-05 0.1 + 8 -388.6135449825606543 4.01e-08 1.94e-05 2.00e-04 9.12e-05 0.1 + 9 -388.6135451077136054 -1.25e-07 1.46e-05 1.05e-04 2.71e-05 0.1 + 10 -388.6135451023291694 5.38e-09 8.92e-06 6.20e-05 1.80e-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 : -388.61354513659950 Eh -10574.71217 eV + +Components: +Nuclear Repulsion : 509.54705651631895 Eh 13865.48032 eV +Electronic Energy : -898.16060165291844 Eh -24440.19249 eV +One Electron Energy: -1533.30886549343086 Eh -41723.45541 eV +Two Electron Energy: 635.14826384051241 Eh 17283.26292 eV + +Virial components: +Potential Energy : -772.42924499360663 Eh -21018.86833 eV +Kinetic Energy : 383.81569985700713 Eh 10444.15616 eV +Virial Ratio : 2.01250038828891 + +DFT components: +N(Alpha) : 37.000018879670 electrons +N(Beta) : 37.000018879670 electrons +N(Total) : 74.000037759341 electrons +E(X) : -56.300363350768 Eh +E(C) : -2.428149456049 Eh +E(XC) : -58.728512806817 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.3844e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.2050e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.9190e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5809e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7963e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6892e-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: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025278594 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.638823730493 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000697793 0.000151371 -0.000005952 + 2 C : 0.000587752 -0.000091945 0.000195224 + 3 C : 0.000170680 -0.000187636 0.000167642 + 4 C : 0.000163457 -0.000477353 -0.000067624 + 5 C : -0.000164935 -0.000494723 -0.000150405 + 6 C : -0.000456692 -0.000273246 -0.000114064 + 7 C : -0.000501400 0.000015706 0.000020793 + 8 C : -0.000169006 0.000140154 -0.000041789 + 9 C : -0.000183893 0.000540760 0.000118845 + 10 C : -0.000120457 0.000644649 -0.000113167 + 11 H : 0.000113797 0.000029191 -0.000000247 + 12 H : 0.000165532 0.000042513 -0.000014243 + 13 H : 0.000125756 -0.000011873 0.000059123 + 14 H : 0.000044317 -0.000051520 0.000102835 + 15 H : 0.000046667 -0.000138260 0.000011554 + 16 H : 0.000051493 -0.000132669 -0.000071470 + 17 H : -0.000032394 -0.000116218 -0.000040245 + 18 H : -0.000110723 -0.000058200 -0.000028883 + 19 H : -0.000150910 0.000007080 -0.000032898 + 20 H : -0.000146608 0.000003554 0.000049485 + 21 H : -0.000044691 0.000059211 -0.000070623 + 22 H : -0.000049988 0.000146564 0.000086082 + 23 H : -0.000019908 0.000144451 -0.000058459 + 24 H : -0.000015638 0.000108439 -0.000001516 + +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 ... 0.0017925713 +RMS gradient ... 0.0002112566 +MAX gradient ... 0.0006977929 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001950743 0.002262647 -0.000110759 + 2 C : 0.001013864 -0.000837798 0.000658572 + 3 C : 0.001744791 -0.002748615 0.001986859 + 4 C : -0.000232616 0.002325619 0.000298223 + 5 C : 0.000691214 -0.004228662 -0.000180020 + 6 C : -0.001852594 0.000657340 -0.000047047 + 7 C : 0.002505277 0.002825746 0.001080986 + 8 C : -0.004517841 0.000646128 -0.002130646 + 9 C : -0.000074271 0.000944641 -0.002424833 + 10 C : 0.000589289 -0.000982101 0.001098514 + 11 H : -0.000201891 -0.000506538 0.000431652 + 12 H : -0.000511282 0.000026150 -0.000327189 + 13 H : -0.000468854 -0.000386088 -0.000397413 + 14 H : 0.000161374 -0.000159778 -0.000319777 + 15 H : 0.000019128 -0.000246434 -0.000159045 + 16 H : 0.000152269 -0.000823384 -0.000137390 + 17 H : 0.000078574 0.000217679 -0.000372402 + 18 H : 0.000325413 -0.000491881 -0.000462456 + 19 H : -0.000954353 0.000264554 0.001252068 + 20 H : -0.000724989 -0.000530276 -0.000040040 + 21 H : 0.000839541 0.000456221 0.000497914 + 22 H : -0.000551165 0.000418279 0.000329746 + 23 H : 0.000057913 0.000372953 -0.000292737 + 24 H : -0.000039534 0.000523596 -0.000232780 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000975218 -0.0002647689 -0.0003996998 + +Norm of the Cartesian gradient ... 0.0105975651 +RMS gradient ... 0.0012489350 +MAX gradient ... 0.0045178412 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.736 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 6.0%) +RI-J Coulomb gradient .... 0.145 sec ( 19.7%) +XC gradient .... 0.512 sec ( 69.5%) + +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 .... -388.638823730 Eh +Current gradient norm .... 0.010597565 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 .... 0.967255059 +Lowest eigenvalues of augmented Hessian: + -0.000777727 0.008303642 0.015060324 0.017335779 0.020220288 +Length of the computed step .... 0.262398552 +The final length of the internal step .... 0.262398552 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0243630939 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0720614797 RMS(Int)= 0.5836292687 + Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000124 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000415638 +Previously predicted energy change .... -0.001242960 +Actually observed energy change .... -0.001476908 +Ratio of predicted to observed change .... 1.188219177 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0014769084 0.0000050000 NO + RMS gradient 0.0007773706 0.0001000000 NO + MAX gradient 0.0045426715 0.0003000000 NO + RMS step 0.0243630939 0.0020000000 NO + MAX step 0.0745401316 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0049 Max(Angles) 1.02 + Max(Dihed) 4.27 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) 1.3459 0.002005 -0.0023 1.3437 + 2. B(C 2,C 1) 1.5111 0.001883 -0.0023 1.5089 + 3. B(C 3,C 2) 1.5489 0.000402 -0.0037 1.5453 + 4. B(C 4,C 3) 1.5047 0.000716 -0.0018 1.5029 + 5. B(C 5,C 4) 1.3492 0.002329 -0.0030 1.3462 + 6. B(C 6,C 5) 1.5084 0.002466 -0.0049 1.5035 + 7. B(C 7,C 2) 1.5587 0.004543 -0.0048 1.5539 + 8. B(C 7,C 6) 1.5453 -0.000235 -0.0016 1.5437 + 9. B(C 8,C 7) 1.5071 0.000597 -0.0012 1.5060 + 10. B(C 9,C 8) 1.3435 -0.000349 -0.0001 1.3434 + 11. B(H 10,C 0) 1.1010 -0.000194 0.0003 1.1013 + 12. B(H 11,C 0) 1.0999 0.000440 -0.0010 1.0990 + 13. B(H 12,C 1) 1.1069 -0.000205 0.0005 1.1074 + 14. B(H 13,C 2) 1.1165 -0.000330 0.0009 1.1174 + 15. B(H 14,C 3) 1.1134 0.000093 0.0000 1.1134 + 16. B(H 15,C 3) 1.1159 0.000176 -0.0003 1.1156 + 17. B(H 16,C 4) 1.1030 -0.000097 -0.0000 1.1030 + 18. B(H 17,C 5) 1.1032 -0.000030 0.0002 1.1034 + 19. B(H 18,C 6) 1.1111 0.000105 0.0001 1.1113 + 20. B(H 19,C 6) 1.1167 0.000132 0.0002 1.1169 + 21. B(H 20,C 7) 1.1132 -0.000270 0.0007 1.1140 + 22. B(H 21,C 8) 1.1078 0.000392 -0.0009 1.1069 + 23. B(H 22,C 9) 1.1042 0.000291 -0.0005 1.1037 + 24. B(H 23,C 9) 1.1016 0.000369 -0.0007 1.1009 + 25. A(C 1,C 0,H 11) 122.31 -0.000089 -0.32 121.99 + 26. A(H 10,C 0,H 11) 117.53 0.000719 0.15 117.68 + 27. A(C 1,C 0,H 10) 120.15 -0.000630 0.17 120.32 + 28. A(C 0,C 1,H 12) 118.04 -0.000217 0.32 118.36 + 29. A(C 2,C 1,H 12) 112.75 -0.001341 0.28 113.03 + 30. A(C 0,C 1,C 2) 129.15 0.001564 -0.61 128.54 + 31. A(C 3,C 2,H 13) 106.48 -0.000050 0.48 106.95 + 32. A(C 1,C 2,C 3) 108.64 -0.000120 -0.19 108.45 + 33. A(C 1,C 2,H 13) 106.80 -0.000518 0.27 107.08 + 34. A(C 7,C 2,H 13) 106.47 0.000126 -0.08 106.39 + 35. A(C 3,C 2,C 7) 109.88 -0.000367 0.59 110.47 + 36. A(C 1,C 2,C 7) 117.95 0.000854 -0.93 117.02 + 37. A(C 2,C 3,C 4) 114.09 0.001104 -0.06 114.03 + 38. A(C 2,C 3,H 15) 109.54 0.000445 -0.08 109.46 + 39. A(C 4,C 3,H 15) 109.49 -0.000346 -0.01 109.47 + 40. A(C 4,C 3,H 14) 109.65 -0.000706 -0.00 109.65 + 41. A(C 2,C 3,H 14) 109.31 -0.000195 0.09 109.40 + 42. A(H 14,C 3,H 15) 104.31 -0.000442 0.03 104.34 + 43. A(C 5,C 4,H 16) 119.96 0.000577 0.06 120.03 + 44. A(C 3,C 4,H 16) 117.47 0.000563 -0.15 117.32 + 45. A(C 3,C 4,C 5) 122.56 -0.001145 0.10 122.65 + 46. A(C 4,C 5,H 17) 119.42 -0.000973 0.12 119.54 + 47. A(C 4,C 5,C 6) 122.70 0.000568 0.15 122.85 + 48. A(C 6,C 5,H 17) 117.88 0.000406 -0.27 117.61 + 49. A(C 7,C 6,H 18) 109.80 0.000317 -0.26 109.54 + 50. A(C 5,C 6,H 18) 110.60 -0.000086 -0.28 110.33 + 51. A(H 18,C 6,H 19) 104.18 -0.000697 -0.44 103.74 + 52. A(C 5,C 6,C 7) 113.14 -0.000111 0.76 113.89 + 53. A(C 7,C 6,H 19) 109.46 0.000949 -0.07 109.38 + 54. A(C 5,C 6,H 19) 109.28 -0.000407 0.15 109.42 + 55. A(C 6,C 7,C 8) 108.93 -0.000224 -0.27 108.66 + 56. A(C 2,C 7,C 8) 114.61 0.000921 -1.02 113.59 + 57. A(C 2,C 7,C 6) 108.43 -0.000349 0.65 109.09 + 58. A(C 8,C 7,H 20) 108.28 -0.000973 0.58 108.85 + 59. A(C 6,C 7,H 20) 108.58 0.001274 0.00 108.58 + 60. A(C 2,C 7,H 20) 107.87 -0.000591 0.07 107.93 + 61. A(C 7,C 8,C 9) 125.61 0.000428 0.04 125.64 + 62. A(C 9,C 8,H 21) 118.71 -0.000578 0.06 118.77 + 63. A(C 7,C 8,H 21) 115.59 0.000155 -0.11 115.47 + 64. A(H 22,C 9,H 23) 116.68 -0.000564 -0.39 116.29 + 65. A(C 8,C 9,H 23) 121.88 0.000343 0.15 122.03 + 66. A(C 8,C 9,H 22) 121.43 0.000221 0.25 121.68 + 67. D(C 2,C 1,C 0,H 10) -177.90 -0.000180 0.50 -177.40 + 68. D(C 2,C 1,C 0,H 11) 2.87 -0.000215 0.67 3.53 + 69. D(H 12,C 1,C 0,H 11) 179.91 -0.000085 0.18 180.09 + 70. D(H 12,C 1,C 0,H 10) -0.86 -0.000051 0.02 -0.84 + 71. D(C 3,C 2,C 1,H 12) -60.17 0.000377 -2.02 -62.20 + 72. D(C 3,C 2,C 1,C 0) 116.99 0.000523 -2.48 114.51 + 73. D(H 13,C 2,C 1,C 0) -128.52 0.000144 -1.87 -130.39 + 74. D(C 7,C 2,C 1,H 12) 174.01 0.000311 -1.92 172.09 + 75. D(C 7,C 2,C 1,C 0) -8.82 0.000457 -2.38 -11.20 + 76. D(H 14,C 3,C 2,C 7) -166.19 0.000215 -0.11 -166.29 + 77. D(H 14,C 3,C 2,C 1) 63.43 -0.000529 0.80 64.24 + 78. D(C 4,C 3,C 2,H 13) 71.89 -0.000131 0.35 72.24 + 79. D(C 4,C 3,C 2,C 7) -43.03 -0.000071 -0.08 -43.11 + 80. D(H 14,C 3,C 2,H 13) -51.27 0.000155 0.33 -50.94 + 81. D(C 4,C 3,C 2,C 1) -173.41 -0.000815 0.83 -172.58 + 82. D(H 16,C 4,C 3,H 14) -46.32 -0.000025 1.34 -44.99 + 83. D(H 16,C 4,C 3,C 2) -169.29 -0.000020 1.28 -168.02 + 84. D(C 5,C 4,C 3,H 15) -111.21 -0.000894 0.86 -110.36 + 85. D(C 5,C 4,C 3,H 14) 134.91 0.000208 0.77 135.69 + 86. D(C 5,C 4,C 3,C 2) 11.94 0.000213 0.71 12.65 + 87. D(H 17,C 5,C 4,H 16) 1.63 0.000385 -0.23 1.40 + 88. D(C 6,C 5,C 4,H 16) -177.88 0.000348 -0.27 -178.15 + 89. D(H 17,C 5,C 4,C 3) -179.63 0.000146 0.33 -179.30 + 90. D(C 6,C 5,C 4,C 3) 0.85 0.000109 0.29 1.15 + 91. D(H 19,C 6,C 5,C 4) -103.41 -0.000367 -2.51 -105.92 + 92. D(H 18,C 6,C 5,H 17) -37.06 0.000720 -2.00 -39.06 + 93. D(H 18,C 6,C 5,C 4) 142.46 0.000749 -1.96 140.50 + 94. D(C 7,C 6,C 5,H 17) -160.72 0.000451 -2.04 -162.75 + 95. D(C 7,C 6,C 5,C 4) 18.80 0.000481 -2.00 16.81 + 96. D(C 6,C 7,C 2,C 3) 61.28 0.000149 -1.64 59.65 + 97. D(C 6,C 7,C 2,C 1) -173.51 0.000347 -2.12 -175.63 + 98. D(C 8,C 7,C 6,H 19) -52.27 -0.000837 4.27 -48.00 + 99. D(C 8,C 7,C 6,H 18) 61.51 -0.000976 3.56 65.07 + 100. D(C 2,C 7,C 6,H 19) 73.06 -0.000069 3.27 76.33 + 101. D(C 2,C 7,C 6,H 18) -173.15 -0.000207 2.56 -170.60 + 102. D(C 2,C 7,C 6,C 5) -49.06 -0.000159 2.60 -46.46 + 103. D(C 8,C 7,C 2,H 13) 68.29 0.000396 -2.97 65.32 + 104. D(C 8,C 7,C 6,C 5) -174.39 -0.000928 3.60 -170.79 + 105. D(C 8,C 7,C 2,C 3) -176.79 0.000224 -2.17 -178.96 + 106. D(C 8,C 7,C 2,C 1) -51.59 0.000421 -2.65 -54.24 + 107. D(C 6,C 7,C 2,H 13) -53.64 0.000321 -2.44 -56.08 + 108. D(H 21,C 8,C 7,C 6) 71.31 -0.000595 3.46 74.76 + 109. D(H 21,C 8,C 7,C 2) -50.34 -0.000606 3.52 -46.82 + 110. D(C 9,C 8,C 7,H 20) 12.92 0.000186 3.78 16.70 + 111. D(C 9,C 8,C 7,C 6) -104.98 -0.000664 3.58 -101.40 + 112. D(C 9,C 8,C 7,C 2) 133.37 -0.000675 3.64 137.01 + 113. D(H 23,C 9,C 8,H 21) 0.64 -0.000110 0.13 0.77 + 114. D(H 23,C 9,C 8,C 7) 176.83 -0.000013 0.00 176.83 + 115. D(H 22,C 9,C 8,H 21) -179.56 -0.000071 -0.00 -179.56 + 116. D(H 22,C 9,C 8,C 7) -3.37 0.000026 -0.13 -3.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.958 %) +Internal coordinates : 0.000 s ( 1.365 %) +B/P matrices and projection : 0.003 s (70.395 %) +Hessian update/contruction : 0.000 s ( 4.910 %) +Making the step : 0.001 s (14.242 %) +Converting the step to Cartesian: 0.000 s ( 1.569 %) +Storing new data : 0.000 s ( 0.448 %) +Checking convergence : 0.000 s ( 0.428 %) +Final printing : 0.000 s ( 5.685 %) +Total time : 0.005 s + +Time for energy+gradient : 5.011 s +Time for complete geometry iter : 5.630 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.628286 0.823191 -0.151359 + C 1.987899 -0.199392 0.439942 + C 0.533411 -0.586149 0.332277 + C 0.442680 -1.960441 -0.368564 + C -0.960169 -2.386645 -0.699734 + C -2.008078 -1.543542 -0.640212 + C -1.867478 -0.095357 -0.261786 + C -0.420208 0.433943 -0.349116 + C -0.370909 1.808796 0.263551 + C -0.349614 2.968017 -0.415090 + H 3.712349 0.956534 -0.010168 + H 2.100215 1.559096 -0.773720 + H 2.579291 -0.904872 1.055476 + H 0.153169 -0.725726 1.373731 + H 0.928606 -2.733320 0.268716 + H 1.056448 -1.944232 -1.300018 + H -1.110896 -3.433663 -1.012257 + H -3.018863 -1.913271 -0.883352 + H -2.533177 0.535119 -0.889672 + H -2.256410 0.057864 0.773914 + H -0.133262 0.507673 -1.422946 + H -0.418075 1.839365 1.369043 + H -0.310190 2.993469 -1.517792 + H -0.365025 3.943545 0.094931 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.966741 1.555605 -0.286027 + 1 C 6.0000 0 12.011 3.756584 -0.376797 0.831370 + 2 C 6.0000 0 12.011 1.008000 -1.107662 0.627912 + 3 C 6.0000 0 12.011 0.836543 -3.704696 -0.696485 + 4 C 6.0000 0 12.011 -1.814457 -4.510106 -1.322306 + 5 C 6.0000 0 12.011 -3.794717 -2.916873 -1.209826 + 6 C 6.0000 0 12.011 -3.529022 -0.180198 -0.494703 + 7 C 6.0000 0 12.011 -0.794077 0.820034 -0.659734 + 8 C 6.0000 0 12.011 -0.700917 3.418129 0.498040 + 9 C 6.0000 0 12.011 -0.660674 5.608739 -0.784407 + 10 H 1.0000 0 1.008 7.015322 1.807587 -0.019215 + 11 H 1.0000 0 1.008 3.968832 2.946264 -1.462119 + 12 H 1.0000 0 1.008 4.874154 -1.709960 1.994561 + 13 H 1.0000 0 1.008 0.289448 -1.371423 2.595976 + 14 H 1.0000 0 1.008 1.754811 -5.165226 0.507799 + 15 H 1.0000 0 1.008 1.996397 -3.674066 -2.456678 + 16 H 1.0000 0 1.008 -2.099289 -6.488682 -1.912888 + 17 H 1.0000 0 1.008 -5.704825 -3.615558 -1.669292 + 18 H 1.0000 0 1.008 -4.787011 1.011229 -1.681236 + 19 H 1.0000 0 1.008 -4.263996 0.109346 1.462486 + 20 H 1.0000 0 1.008 -0.251829 0.959362 -2.688979 + 21 H 1.0000 0 1.008 -0.790047 3.475896 2.587116 + 22 H 1.0000 0 1.008 -0.586174 5.656837 -2.868211 + 23 H 1.0000 0 1.008 -0.689796 7.452219 0.179393 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343654904388 0.00000000 0.00000000 + C 2 1 0 1.508876489832 128.54234981 0.00000000 + C 3 2 1 1.545343559430 108.47592623 114.50973729 + C 4 3 2 1.503099762398 114.00914514 187.43121875 + C 5 4 3 1.346283110823 122.62542032 12.65836207 + C 6 5 4 1.503401738318 122.79118827 1.13300438 + C 7 6 5 1.543494976892 113.81453879 16.79445929 + C 8 7 6 1.505992055955 108.70757928 189.21142174 + C 9 8 7 1.343428819013 125.64453387 258.57753637 + H 1 2 3 1.101320643562 120.32198722 182.59916608 + H 1 2 3 1.098975553515 121.99335117 3.53123502 + H 2 1 3 1.107397547486 118.35394314 176.56160883 + H 3 2 1 1.117449124635 107.06912653 229.61139370 + H 4 3 2 1.113369443543 109.39804582 64.23468678 + H 4 3 2 1.115607552886 109.47728501 310.45159380 + H 5 4 3 1.103011380222 117.33020732 191.96620107 + H 6 5 4 1.103404820224 119.56768307 180.68652445 + H 7 6 5 1.111259006135 110.38140393 140.49236761 + H 7 6 5 1.116878964728 109.45089078 254.06550056 + H 8 7 6 1.113950037742 108.58872964 70.91581427 + H 9 8 7 1.106919091343 115.47467076 74.74787506 + H 10 9 8 1.103699401213 121.67936239 356.49789522 + H 10 9 8 1.100915074656 122.02973954 176.82827133 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539139787794 0.00000000 0.00000000 + C 2 1 0 2.851363335696 128.54234981 0.00000000 + C 3 2 1 2.920276110142 108.47592623 114.50973729 + C 4 3 2 2.840446902895 114.00914514 187.43121875 + C 5 4 3 2.544106378180 122.62542032 12.65836207 + C 6 5 4 2.841017554682 122.79118827 1.13300438 + C 7 6 5 2.916782795410 113.81453879 16.79445929 + C 8 7 6 2.845912545616 108.70757928 189.21142174 + C 9 8 7 2.538712548353 125.64453387 258.57753637 + H 1 2 3 2.081194401965 120.32198722 182.59916608 + H 1 2 3 2.076762824019 121.99335117 3.53123502 + H 2 1 3 2.092678086124 118.35394314 176.56160883 + H 3 2 1 2.111672814149 107.06912653 229.61139370 + H 4 3 2 2.103963334173 109.39804582 64.23468678 + H 4 3 2 2.108192747888 109.47728501 310.45159380 + H 5 4 3 2.084389431219 117.33020732 191.96620107 + H 6 5 4 2.085132925072 119.56768307 180.68652445 + H 7 6 5 2.099975185448 110.38140393 140.49236761 + H 7 6 5 2.110595368073 109.45089078 254.06550056 + H 8 7 6 2.105060498204 108.58872964 70.91581427 + H 9 8 7 2.091773935047 115.47467076 74.74787506 + H 10 9 8 2.085689602466 121.67936239 356.49789522 + H 10 9 8 2.080427987805 122.02973954 176.82827133 + + + + ************************************************************ + * 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 ... 4871 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12258 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 544 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 310 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 = 9.85 + MB left = 4086.15 + 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= 510.443118691613 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.641e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104496 +Total number of batches ... 1644 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6092763018826872 0.00e+00 7.12e-04 5.22e-03 2.22e-02 0.700 0.1 + 2 -388.6105683491609852 -1.29e-03 6.80e-04 5.12e-03 1.75e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6115786258679918 -1.01e-03 5.38e-04 4.07e-03 1.29e-02 0.700 0.1 + 4 -388.6122988048174420 -7.20e-04 1.34e-03 1.01e-02 9.22e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6139858636458939 -1.69e-03 5.21e-05 2.41e-04 2.81e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6139871580497811 -1.29e-06 4.41e-05 2.13e-04 6.13e-05 0.1 + 7 -388.6139874201717248 -2.62e-07 2.31e-05 2.22e-04 5.22e-05 0.1 + 8 -388.6139874048061529 1.54e-08 1.66e-05 1.60e-04 7.02e-05 0.1 + 9 -388.6139874856315828 -8.08e-08 1.24e-05 8.45e-05 2.36e-05 0.1 + 10 -388.6139874864663852 -8.35e-10 7.68e-06 4.21e-05 1.55e-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 : -388.61398750970091 Eh -10574.72421 eV + +Components: +Nuclear Repulsion : 510.44311869161345 Eh 13889.86341 eV +Electronic Energy : -899.05710620131435 Eh -24464.58762 eV +One Electron Energy: -1535.09419057210994 Eh -41772.03657 eV +Two Electron Energy: 636.03708437079558 Eh 17307.44896 eV + +Virial components: +Potential Energy : -772.47391428886590 Eh -21020.08385 eV +Kinetic Energy : 383.85992677916505 Eh 10445.35964 eV +Virial Ratio : 2.01238488416966 + +DFT components: +N(Alpha) : 37.000026163453 electrons +N(Beta) : 37.000026163453 electrons +N(Total) : 74.000052326906 electrons +E(X) : -56.310870095898 Eh +E(C) : -2.429114785509 Eh +E(XC) : -58.739984881407 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3480e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2064e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.6839e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8059e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5491e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5316e-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: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025351207 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639338716216 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000695700 0.000149663 -0.000030483 + 2 C : 0.000584851 -0.000087661 0.000191474 + 3 C : 0.000171421 -0.000182978 0.000170961 + 4 C : 0.000160677 -0.000482460 -0.000056452 + 5 C : -0.000168411 -0.000500183 -0.000143050 + 6 C : -0.000459369 -0.000275296 -0.000120149 + 7 C : -0.000503730 0.000017270 -0.000001621 + 8 C : -0.000160025 0.000143138 -0.000044581 + 9 C : -0.000181020 0.000536089 0.000133208 + 10 C : -0.000126454 0.000650063 -0.000091917 + 11 H : 0.000115609 0.000029619 -0.000003194 + 12 H : 0.000169266 0.000042053 -0.000021218 + 13 H : 0.000126932 -0.000011839 0.000060640 + 14 H : 0.000043964 -0.000049843 0.000104715 + 15 H : 0.000045247 -0.000139416 0.000015133 + 16 H : 0.000050766 -0.000134708 -0.000067664 + 17 H : -0.000032761 -0.000116918 -0.000037530 + 18 H : -0.000110494 -0.000057924 -0.000029207 + 19 H : -0.000150151 0.000006415 -0.000041528 + 20 H : -0.000147860 0.000003966 0.000043652 + 21 H : -0.000039820 0.000060444 -0.000070528 + 22 H : -0.000048498 0.000145340 0.000090442 + 23 H : -0.000020427 0.000146502 -0.000053051 + 24 H : -0.000015413 0.000108665 0.000001947 + +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 ... 0.0017948885 +RMS gradient ... 0.0002115296 +MAX gradient ... 0.0006957005 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000269904 0.000964886 -0.000214610 + 2 C : 0.000623766 0.001084003 -0.001073149 + 3 C : 0.001489951 -0.002987333 0.000784145 + 4 C : -0.000285871 0.003143536 0.000428754 + 5 C : -0.000826856 -0.001133174 -0.000068028 + 6 C : 0.000330744 0.000533475 0.000332076 + 7 C : 0.003856620 0.000432994 0.000102740 + 8 C : -0.004065900 0.001145470 -0.001387562 + 9 C : -0.000078383 -0.000598975 -0.000775605 + 10 C : 0.000210252 -0.001128113 0.001068264 + 11 H : 0.000126056 -0.000652219 0.000582729 + 12 H : -0.000588387 -0.000815854 0.000320296 + 13 H : -0.000452857 -0.000713683 0.000021946 + 14 H : 0.000013143 0.000406244 0.000325732 + 15 H : 0.000021359 -0.000325227 -0.000053427 + 16 H : 0.000010172 -0.000765759 -0.000037229 + 17 H : 0.000256336 0.000175338 -0.000137502 + 18 H : 0.000166965 -0.000324588 -0.000317948 + 19 H : -0.000946229 -0.000046720 0.001147280 + 20 H : -0.000733992 0.000087963 -0.000225050 + 21 H : 0.000993900 0.000075717 0.000050971 + 22 H : -0.000408793 0.000325652 -0.000127702 + 23 H : -0.000041701 0.000878170 0.000085353 + 24 H : 0.000059800 0.000238197 -0.000832475 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000359972 -0.0001040499 -0.0004364624 + +Norm of the Cartesian gradient ... 0.0087161904 +RMS gradient ... 0.0010272129 +MAX gradient ... 0.0040659000 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.795 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.034 sec ( 4.3%) +RI-J Coulomb gradient .... 0.158 sec ( 19.9%) +XC gradient .... 0.568 sec ( 71.4%) + +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 .... -388.639338716 Eh +Current gradient norm .... 0.008716190 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 .... 0.988281813 +Lowest eigenvalues of augmented Hessian: + -0.000289547 0.006320505 0.015070390 0.017523593 0.020578412 +Length of the computed step .... 0.154450168 +The final length of the internal step .... 0.154450168 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0143403381 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0361443237 RMS(Int)= 0.0143284664 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000148227 +Previously predicted energy change .... -0.000415638 +Actually observed energy change .... -0.000514986 +Ratio of predicted to observed change .... 1.239025188 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005149857 0.0000050000 NO + RMS gradient 0.0005107479 0.0001000000 NO + MAX gradient 0.0022518332 0.0003000000 NO + RMS step 0.0143403381 0.0020000000 NO + MAX step 0.0458823194 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0058 Max(Angles) 0.52 + Max(Dihed) 2.63 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3437 -0.000768 -0.0006 1.3431 + 2. B(C 2,C 1) 1.5089 -0.000079 -0.0012 1.5076 + 3. B(C 3,C 2) 1.5453 -0.001327 0.0006 1.5460 + 4. B(C 4,C 3) 1.5031 -0.000117 -0.0009 1.5022 + 5. B(C 5,C 4) 1.3463 -0.000536 -0.0009 1.3454 + 6. B(C 6,C 5) 1.5034 0.000136 -0.0019 1.5015 + 7. B(C 7,C 2) 1.5538 0.002252 -0.0058 1.5480 + 8. B(C 7,C 6) 1.5435 -0.001718 0.0028 1.5463 + 9. B(C 8,C 7) 1.5060 -0.000506 0.0001 1.5061 + 10. B(C 9,C 8) 1.3434 -0.000172 0.0002 1.3436 + 11. B(H 10,C 0) 1.1013 0.000119 0.0001 1.1014 + 12. B(H 11,C 0) 1.0990 -0.000441 0.0003 1.0992 + 13. B(H 12,C 1) 1.1074 0.000223 -0.0000 1.1074 + 14. B(H 13,C 2) 1.1174 0.000247 0.0001 1.1176 + 15. B(H 14,C 3) 1.1134 0.000205 -0.0004 1.1130 + 16. B(H 15,C 3) 1.1156 0.000028 -0.0003 1.1154 + 17. B(H 16,C 4) 1.1030 -0.000162 0.0002 1.1033 + 18. B(H 17,C 5) 1.1034 0.000025 0.0000 1.1034 + 19. B(H 18,C 6) 1.1113 -0.000110 -0.0000 1.1112 + 20. B(H 19,C 6) 1.1169 0.000060 -0.0002 1.1167 + 21. B(H 20,C 7) 1.1140 0.000211 0.0001 1.1141 + 22. B(H 21,C 8) 1.1069 -0.000100 -0.0003 1.1066 + 23. B(H 22,C 9) 1.1037 -0.000068 -0.0002 1.1035 + 24. B(H 23,C 9) 1.1009 -0.000175 -0.0002 1.1007 + 25. A(C 1,C 0,H 11) 121.99 -0.000716 0.09 122.08 + 26. A(H 10,C 0,H 11) 117.68 0.001260 -0.28 117.40 + 27. A(C 1,C 0,H 10) 120.32 -0.000544 0.19 120.51 + 28. A(C 0,C 1,H 12) 118.35 0.000357 -0.01 118.34 + 29. A(C 2,C 1,H 12) 113.03 -0.001229 0.36 113.39 + 30. A(C 0,C 1,C 2) 128.54 0.000873 -0.36 128.18 + 31. A(C 3,C 2,H 13) 106.95 0.000358 0.02 106.98 + 32. A(C 1,C 2,C 3) 108.48 -0.000392 0.05 108.53 + 33. A(C 1,C 2,H 13) 107.07 -0.000263 0.15 107.22 + 34. A(C 7,C 2,H 13) 106.37 -0.000130 0.03 106.40 + 35. A(C 3,C 2,C 7) 110.42 -0.000335 0.29 110.72 + 36. A(C 1,C 2,C 7) 117.04 0.000760 -0.52 116.52 + 37. A(C 2,C 3,C 4) 114.01 0.000562 -0.27 113.74 + 38. A(C 2,C 3,H 15) 109.48 0.000554 -0.24 109.24 + 39. A(C 4,C 3,H 15) 109.49 -0.000330 0.10 109.59 + 40. A(C 4,C 3,H 14) 109.67 -0.000487 0.16 109.83 + 41. A(C 2,C 3,H 14) 109.40 -0.000042 0.02 109.41 + 42. A(H 14,C 3,H 15) 104.35 -0.000336 0.23 104.59 + 43. A(C 5,C 4,H 16) 120.04 0.000514 -0.12 119.92 + 44. A(C 3,C 4,H 16) 117.33 0.000079 -0.09 117.24 + 45. A(C 3,C 4,C 5) 122.63 -0.000593 0.22 122.85 + 46. A(C 4,C 5,H 17) 119.57 -0.000599 0.11 119.68 + 47. A(C 4,C 5,C 6) 122.79 0.000333 0.09 122.88 + 48. A(C 6,C 5,H 17) 117.64 0.000266 -0.21 117.43 + 49. A(C 7,C 6,H 18) 109.58 0.000409 -0.38 109.21 + 50. A(C 5,C 6,H 18) 110.38 -0.000303 -0.10 110.28 + 51. A(H 18,C 6,H 19) 103.74 -0.000771 0.27 104.01 + 52. A(C 5,C 6,C 7) 113.81 0.000180 0.19 114.01 + 53. A(C 7,C 6,H 19) 109.39 0.000594 -0.20 109.18 + 54. A(C 5,C 6,H 19) 109.45 -0.000189 0.17 109.62 + 55. A(C 6,C 7,C 8) 108.71 -0.000159 -0.03 108.68 + 56. A(C 2,C 7,C 8) 113.63 0.000523 -0.49 113.14 + 57. A(C 2,C 7,C 6) 109.00 -0.000432 0.46 109.46 + 58. A(C 8,C 7,H 20) 108.86 -0.000290 0.24 109.10 + 59. A(C 6,C 7,H 20) 108.59 0.001081 -0.44 108.15 + 60. A(C 2,C 7,H 20) 107.94 -0.000676 0.24 108.19 + 61. A(C 7,C 8,C 9) 125.64 0.000312 -0.07 125.58 + 62. A(C 9,C 8,H 21) 118.77 -0.000473 0.13 118.91 + 63. A(C 7,C 8,H 21) 115.47 0.000164 -0.07 115.41 + 64. A(H 22,C 9,H 23) 116.29 -0.001199 0.20 116.49 + 65. A(C 8,C 9,H 23) 122.03 0.000563 -0.11 121.92 + 66. A(C 8,C 9,H 22) 121.68 0.000636 -0.09 121.59 + 67. D(C 2,C 1,C 0,H 10) -177.40 -0.000060 0.25 -177.15 + 68. D(C 2,C 1,C 0,H 11) 3.53 -0.000073 0.33 3.86 + 69. D(H 12,C 1,C 0,H 11) -179.91 -0.000101 0.20 -179.71 + 70. D(H 12,C 1,C 0,H 10) -0.84 -0.000088 0.12 -0.72 + 71. D(C 3,C 2,C 1,H 12) -62.20 0.000072 -1.31 -63.51 + 72. D(C 3,C 2,C 1,C 0) 114.51 0.000086 -1.43 113.08 + 73. D(H 13,C 2,C 1,C 0) -130.39 0.000174 -1.30 -131.69 + 74. D(C 7,C 2,C 1,H 12) 172.09 0.000279 -1.37 170.73 + 75. D(C 7,C 2,C 1,C 0) -11.19 0.000293 -1.49 -12.68 + 76. D(H 14,C 3,C 2,C 7) -166.28 0.000199 -0.31 -166.59 + 77. D(H 14,C 3,C 2,C 1) 64.23 -0.000244 0.11 64.34 + 78. D(C 4,C 3,C 2,H 13) 72.25 -0.000195 -0.06 72.20 + 79. D(C 4,C 3,C 2,C 7) -43.08 -0.000069 -0.27 -43.35 + 80. D(H 14,C 3,C 2,H 13) -50.94 0.000072 -0.10 -51.04 + 81. D(C 4,C 3,C 2,C 1) -172.57 -0.000511 0.15 -172.42 + 82. D(H 16,C 4,C 3,H 14) -44.99 0.000063 0.88 -44.11 + 83. D(H 16,C 4,C 3,C 2) -168.03 0.000088 0.93 -167.10 + 84. D(C 5,C 4,C 3,H 15) -110.36 -0.000739 0.97 -109.38 + 85. D(C 5,C 4,C 3,H 14) 135.71 0.000109 0.51 136.22 + 86. D(C 5,C 4,C 3,C 2) 12.66 0.000133 0.56 13.22 + 87. D(H 17,C 5,C 4,H 16) 1.40 0.000303 -0.15 1.25 + 88. D(C 6,C 5,C 4,H 16) -178.16 0.000238 -0.25 -178.41 + 89. D(H 17,C 5,C 4,C 3) -179.31 0.000253 0.22 -179.09 + 90. D(C 6,C 5,C 4,C 3) 1.13 0.000188 0.12 1.25 + 91. D(H 19,C 6,C 5,C 4) -105.93 -0.000404 -1.32 -107.25 + 92. D(H 18,C 6,C 5,H 17) -39.07 0.000731 -1.82 -40.89 + 93. D(H 18,C 6,C 5,C 4) 140.49 0.000791 -1.72 138.77 + 94. D(C 7,C 6,C 5,H 17) -162.77 0.000294 -1.42 -164.19 + 95. D(C 7,C 6,C 5,C 4) 16.79 0.000353 -1.32 15.48 + 96. D(C 6,C 7,C 2,C 3) 59.63 0.000119 -0.67 58.96 + 97. D(C 6,C 7,C 2,C 1) -175.64 -0.000104 -0.75 -176.38 + 98. D(C 8,C 7,C 6,H 19) -48.02 -0.000116 2.05 -45.98 + 99. D(C 8,C 7,C 6,H 18) 65.08 -0.000494 2.06 67.14 + 100. D(C 2,C 7,C 6,H 19) 76.32 0.000151 1.72 78.04 + 101. D(C 2,C 7,C 6,H 18) -170.57 -0.000228 1.73 -168.84 + 102. D(C 2,C 7,C 6,C 5) -46.44 -0.000177 1.51 -44.94 + 103. D(C 8,C 7,C 2,H 13) 65.32 -0.000227 -0.87 64.45 + 104. D(C 8,C 7,C 6,C 5) -170.79 -0.000444 1.83 -168.95 + 105. D(C 8,C 7,C 2,C 3) -178.97 -0.000046 -0.68 -179.65 + 106. D(C 8,C 7,C 2,C 1) -54.24 -0.000269 -0.76 -55.00 + 107. D(C 6,C 7,C 2,H 13) -56.07 -0.000062 -0.87 -56.94 + 108. D(H 21,C 8,C 7,C 6) 74.75 -0.000549 2.63 77.38 + 109. D(H 21,C 8,C 7,C 2) -46.81 -0.000231 2.36 -44.44 + 110. D(C 9,C 8,C 7,H 20) 16.70 0.000465 1.99 18.69 + 111. D(C 9,C 8,C 7,C 6) -101.42 -0.000576 2.39 -99.03 + 112. D(C 9,C 8,C 7,C 2) 137.02 -0.000257 2.13 139.15 + 113. D(H 23,C 9,C 8,H 21) 0.77 -0.000003 -0.16 0.61 + 114. D(H 23,C 9,C 8,C 7) 176.83 0.000048 0.08 176.91 + 115. D(H 22,C 9,C 8,H 21) -179.56 0.000014 -0.24 -179.80 + 116. D(H 22,C 9,C 8,C 7) -3.50 0.000065 -0.00 -3.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.766 %) +Internal coordinates : 0.000 s ( 0.851 %) +B/P matrices and projection : 0.001 s (41.702 %) +Hessian update/contruction : 0.000 s (10.128 %) +Making the step : 0.001 s (29.660 %) +Converting the step to Cartesian: 0.000 s ( 3.064 %) +Storing new data : 0.000 s ( 0.809 %) +Checking convergence : 0.000 s ( 0.979 %) +Final printing : 0.000 s (12.000 %) +Total time : 0.002 s + +Time for energy+gradient : 5.211 s +Time for complete geometry iter : 5.845 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.621584 0.811384 -0.176950 + C 1.984794 -0.195934 0.442494 + C 0.532562 -0.586501 0.335321 + C 0.443956 -1.964966 -0.359091 + C -0.959740 -2.386665 -0.688755 + C -2.004821 -1.540366 -0.645757 + C -1.863002 -0.088335 -0.290927 + C -0.408735 0.433252 -0.350336 + C -0.359643 1.800552 0.279313 + C -0.365904 2.968107 -0.385529 + H 3.705060 0.955436 -0.041311 + H 2.092367 1.529240 -0.819538 + H 2.578183 -0.880207 1.079613 + H 0.148403 -0.720328 1.376216 + H 0.928696 -2.734361 0.282574 + H 1.057998 -1.947858 -1.290045 + H -1.115450 -3.439015 -0.981143 + H -3.017157 -1.909306 -0.883737 + H -2.502690 0.534858 -0.952195 + H -2.275737 0.090441 0.731175 + H -0.112588 0.514308 -1.421269 + H -0.377729 1.814803 1.385654 + H -0.351943 3.005389 -1.488276 + H -0.378464 3.936074 0.138293 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.954076 1.533293 -0.334387 + 1 C 6.0000 0 12.011 3.750717 -0.370262 0.836192 + 2 C 6.0000 0 12.011 1.006396 -1.108326 0.633664 + 3 C 6.0000 0 12.011 0.838956 -3.713248 -0.678584 + 4 C 6.0000 0 12.011 -1.813645 -4.510144 -1.301559 + 5 C 6.0000 0 12.011 -3.788563 -2.910870 -1.220304 + 6 C 6.0000 0 12.011 -3.520563 -0.166928 -0.549772 + 7 C 6.0000 0 12.011 -0.772397 0.818728 -0.662038 + 8 C 6.0000 0 12.011 -0.679627 3.402551 0.527825 + 9 C 6.0000 0 12.011 -0.691458 5.608910 -0.728545 + 10 H 1.0000 0 1.008 7.001549 1.805512 -0.078067 + 11 H 1.0000 0 1.008 3.954001 2.889845 -1.548703 + 12 H 1.0000 0 1.008 4.872059 -1.663350 2.040173 + 13 H 1.0000 0 1.008 0.280442 -1.361223 2.600671 + 14 H 1.0000 0 1.008 1.754981 -5.167193 0.533988 + 15 H 1.0000 0 1.008 1.999326 -3.680919 -2.437831 + 16 H 1.0000 0 1.008 -2.107894 -6.498797 -1.854091 + 17 H 1.0000 0 1.008 -5.701601 -3.608066 -1.670020 + 18 H 1.0000 0 1.008 -4.729398 1.010735 -1.799387 + 19 H 1.0000 0 1.008 -4.300520 0.170908 1.381721 + 20 H 1.0000 0 1.008 -0.212760 0.971902 -2.685810 + 21 H 1.0000 0 1.008 -0.713805 3.429481 2.618506 + 22 H 1.0000 0 1.008 -0.665075 5.679363 -2.812433 + 23 H 1.0000 0 1.008 -0.715194 7.438102 0.261337 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343094479253 0.00000000 0.00000000 + C 2 1 0 1.507649103061 128.18487661 0.00000000 + C 3 2 1 1.546035421351 108.54879469 113.07528832 + C 4 3 2 1.502288567618 113.72788502 187.57447951 + C 5 4 3 1.345461447148 122.83301463 13.22005835 + C 6 5 4 1.501469710911 122.85247963 1.25719628 + C 7 6 5 1.546116027568 113.95424462 15.47469527 + C 8 7 6 1.506113474844 108.71463900 191.03518343 + C 9 8 7 1.343592003588 125.58219381 260.95565713 + H 1 2 3 1.101394047689 120.51090736 182.84633100 + H 1 2 3 1.099230504954 122.08239644 3.85752857 + H 2 1 3 1.107366385203 118.34224142 176.44015930 + H 3 2 1 1.117564499354 107.21291019 228.30516475 + H 4 3 2 1.112957861143 109.41809025 64.33963174 + H 4 3 2 1.115353528270 109.24873076 310.37553424 + H 5 4 3 1.103257247831 117.24410829 192.89327123 + H 6 5 4 1.103438130481 119.69699235 180.91055263 + H 7 6 5 1.111235466812 110.32489709 138.76893446 + H 7 6 5 1.116693309979 109.64644641 252.74721677 + H 8 7 6 1.114078960857 108.15034070 72.70435016 + H 9 8 7 1.106580327969 115.41237490 77.36469005 + H 10 9 8 1.103464456560 121.58770718 356.49662562 + H 10 9 8 1.100684864531 121.92194222 176.90784729 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.538080737769 0.00000000 0.00000000 + C 2 1 0 2.849043910837 128.18487661 0.00000000 + C 3 2 1 2.921583539694 108.54879469 113.07528832 + C 4 3 2 2.838913966918 113.72788502 187.57447951 + C 5 4 3 2.542553658860 122.83301463 13.22005835 + C 6 5 4 2.837366552000 122.85247963 1.25719628 + C 7 6 5 2.921735863370 113.95424462 15.47469527 + C 8 7 6 2.846141994064 108.71463900 191.03518343 + C 9 8 7 2.539020922509 125.58219381 260.95565713 + H 1 2 3 2.081333115664 120.51090736 182.84633100 + H 1 2 3 2.077244612415 122.08239644 3.85752857 + H 2 1 3 2.092619197945 118.34224142 176.44015930 + H 3 2 1 2.111890840772 107.21291019 228.30516475 + H 4 3 2 2.103185556155 109.41809025 64.33963174 + H 4 3 2 2.107712710933 109.24873076 310.37553424 + H 5 4 3 2.084854053664 117.24410829 192.89327123 + H 6 5 4 2.085195872335 119.69699235 180.91055263 + H 7 6 5 2.099930702574 110.32489709 138.76893446 + H 7 6 5 2.110244531443 109.64644641 252.74721677 + H 8 7 6 2.105304127583 108.15034070 72.70435016 + H 9 8 7 2.091133765046 115.41237490 77.36469005 + H 10 9 8 2.085245621414 121.58770718 356.49662562 + H 10 9 8 2.079992953716 121.92194222 176.90784729 + + + + ************************************************************ + * 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 ... 4874 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12261 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1827 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 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 = 9.85 + MB left = 4086.15 + 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= 510.883042347668 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.540e-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 ... 104492 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6127952179505769 0.00e+00 3.98e-04 2.75e-03 1.11e-02 0.700 0.1 + 2 -388.6131605619487459 -3.65e-04 3.80e-04 2.68e-03 8.78e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6134482005775794 -2.88e-04 3.01e-04 2.13e-03 6.47e-03 0.700 0.1 + 4 -388.6136537480583115 -2.06e-04 7.48e-04 5.25e-03 4.64e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6141356075193585 -4.82e-04 2.96e-05 1.29e-04 1.45e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6141360616331326 -4.54e-07 2.58e-05 1.19e-04 3.77e-05 0.1 + 7 -388.6141361680564046 -1.06e-07 1.29e-05 1.26e-04 2.69e-05 0.1 + 8 -388.6141361492727242 1.88e-08 9.20e-06 7.60e-05 4.37e-05 0.1 + 9 -388.6141361869574098 -3.77e-08 6.11e-06 4.01e-05 9.14e-06 0.1 + 10 -388.6141361850416729 1.92e-09 3.86e-06 2.28e-05 8.87e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61413619135050 Eh -10574.72825 eV + +Components: +Nuclear Repulsion : 510.88304234766764 Eh 13901.83434 eV +Electronic Energy : -899.49717853901814 Eh -24476.56259 eV +One Electron Energy: -1535.97456994399454 Eh -41795.99292 eV +Two Electron Energy: 636.47739140497640 Eh 17319.43032 eV + +Virial components: +Potential Energy : -772.48872609972227 Eh -21020.48690 eV +Kinetic Energy : 383.87458990837177 Eh 10445.75864 eV +Virial Ratio : 2.01234660070652 + +DFT components: +N(Alpha) : 37.000026219072 electrons +N(Beta) : 37.000026219072 electrons +N(Total) : 74.000052438145 electrons +E(X) : -56.314391641853 Eh +E(C) : -2.429482930459 Eh +E(XC) : -58.743874572312 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9157e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2844e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.8644e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4458e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.8729e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5905e-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: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025394893 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639531084519 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000693780 0.000149223 -0.000040982 + 2 C : 0.000582395 -0.000084755 0.000191154 + 3 C : 0.000171678 -0.000181522 0.000172379 + 4 C : 0.000159525 -0.000485217 -0.000052825 + 5 C : -0.000170075 -0.000502335 -0.000139252 + 6 C : -0.000460976 -0.000275945 -0.000122442 + 7 C : -0.000505343 0.000018229 -0.000013177 + 8 C : -0.000155162 0.000143857 -0.000045632 + 9 C : -0.000176818 0.000533748 0.000140166 + 10 C : -0.000129921 0.000652728 -0.000082355 + 11 H : 0.000116955 0.000029828 -0.000004482 + 12 H : 0.000170816 0.000042120 -0.000024715 + 13 H : 0.000127854 -0.000011866 0.000061912 + 14 H : 0.000043452 -0.000049605 0.000105152 + 15 H : 0.000044714 -0.000140115 0.000016191 + 16 H : 0.000050507 -0.000135838 -0.000066324 + 17 H : -0.000033086 -0.000117266 -0.000036046 + 18 H : -0.000110502 -0.000057708 -0.000029007 + 19 H : -0.000149854 0.000006111 -0.000045777 + 20 H : -0.000148784 0.000004135 0.000040689 + 21 H : -0.000037550 0.000060634 -0.000070110 + 22 H : -0.000047287 0.000144784 0.000092619 + 23 H : -0.000020766 0.000147761 -0.000050650 + 24 H : -0.000015551 0.000109015 0.000003515 + +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 ... 0.0017959343 +RMS gradient ... 0.0002116529 +MAX gradient ... 0.0006937803 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000429365 0.000032631 0.000081722 + 2 C : -0.000046517 0.001370085 -0.001474836 + 3 C : 0.000752676 -0.001333772 -0.000016250 + 4 C : -0.000136584 0.001622478 0.000172354 + 5 C : -0.000944177 0.000802630 0.000045548 + 6 C : 0.000841991 0.000203595 0.000214015 + 7 C : 0.002250708 -0.000894256 -0.000317738 + 8 C : -0.001635246 0.000667713 -0.000266796 + 9 C : 0.000002933 -0.001046720 0.000154673 + 10 C : 0.000121804 -0.000648957 0.000525048 + 11 H : 0.000157342 -0.000450290 0.000375582 + 12 H : -0.000456875 -0.000612407 0.000368430 + 13 H : -0.000288647 -0.000550656 0.000181745 + 14 H : -0.000048600 0.000512122 0.000378062 + 15 H : 0.000005125 -0.000159708 0.000068120 + 16 H : -0.000062815 -0.000371419 0.000015971 + 17 H : 0.000255675 0.000064303 0.000006266 + 18 H : 0.000041665 -0.000077096 -0.000176702 + 19 H : -0.000545239 -0.000166037 0.000627276 + 20 H : -0.000197781 0.000321426 -0.000109530 + 21 H : 0.000519529 -0.000122058 -0.000145720 + 22 H : -0.000178373 0.000183601 -0.000244355 + 23 H : -0.000045440 0.000640780 0.000185479 + 24 H : 0.000066212 0.000012009 -0.000648365 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001343093 -0.0000218890 -0.0003476909 + +Norm of the Cartesian gradient ... 0.0051930374 +RMS gradient ... 0.0006120053 +MAX gradient ... 0.0022507076 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.747 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.030 sec ( 4.0%) +RI-J Coulomb gradient .... 0.155 sec ( 20.8%) +XC gradient .... 0.528 sec ( 70.7%) + +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 .... -388.639531085 Eh +Current gradient norm .... 0.005193037 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 .... 0.996184317 +Lowest eigenvalues of augmented Hessian: + -0.000110129 0.005475454 0.015046749 0.017563548 0.020499203 +Length of the computed step .... 0.087608610 +The final length of the internal step .... 0.087608610 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0081342552 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0165757923 RMS(Int)= 0.0081298357 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000055487 +Previously predicted energy change .... -0.000148227 +Actually observed energy change .... -0.000192368 +Ratio of predicted to observed change .... 1.297793375 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001923683 0.0000050000 NO + RMS gradient 0.0003768215 0.0001000000 NO + MAX gradient 0.0014930641 0.0003000000 NO + RMS step 0.0081342552 0.0020000000 NO + MAX step 0.0279082277 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0031 Max(Angles) 0.42 + Max(Dihed) 1.60 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) 1.3431 -0.001493 0.0006 1.3437 + 2. B(C 2,C 1) 1.5076 -0.001111 0.0005 1.5082 + 3. B(C 3,C 2) 1.5460 -0.001200 0.0019 1.5480 + 4. B(C 4,C 3) 1.5023 -0.000429 -0.0000 1.5023 + 5. B(C 5,C 4) 1.3455 -0.001328 0.0005 1.3459 + 6. B(C 6,C 5) 1.5015 -0.000835 0.0004 1.5018 + 7. B(C 7,C 2) 1.5479 -0.000168 -0.0028 1.5451 + 8. B(C 7,C 6) 1.5461 -0.001229 0.0031 1.5492 + 9. B(C 8,C 7) 1.5061 -0.000791 0.0010 1.5071 + 10. B(C 9,C 8) 1.3436 -0.000033 0.0001 1.3437 + 11. B(H 10,C 0) 1.1014 0.000142 -0.0000 1.1014 + 12. B(H 11,C 0) 1.0992 -0.000393 0.0005 1.0997 + 13. B(H 12,C 1) 1.1074 0.000289 -0.0004 1.1070 + 14. B(H 13,C 2) 1.1176 0.000307 -0.0003 1.1173 + 15. B(H 14,C 3) 1.1130 0.000151 -0.0004 1.1125 + 16. B(H 15,C 3) 1.1154 -0.000051 -0.0001 1.1153 + 17. B(H 16,C 4) 1.1033 -0.000098 0.0002 1.1035 + 18. B(H 17,C 5) 1.1034 0.000025 -0.0000 1.1034 + 19. B(H 18,C 6) 1.1112 -0.000154 0.0000 1.1113 + 20. B(H 19,C 6) 1.1167 0.000024 -0.0002 1.1164 + 21. B(H 20,C 7) 1.1141 0.000269 -0.0002 1.1139 + 22. B(H 21,C 8) 1.1066 -0.000237 0.0001 1.1067 + 23. B(H 22,C 9) 1.1035 -0.000167 0.0000 1.1035 + 24. B(H 23,C 9) 1.1007 -0.000298 0.0001 1.1008 + 25. A(C 1,C 0,H 11) 122.08 -0.000633 0.20 122.29 + 26. A(H 10,C 0,H 11) 117.40 0.000927 -0.35 117.05 + 27. A(C 1,C 0,H 10) 120.51 -0.000294 0.14 120.65 + 28. A(C 0,C 1,H 12) 118.34 0.000494 -0.14 118.20 + 29. A(C 2,C 1,H 12) 113.39 -0.000691 0.28 113.67 + 30. A(C 0,C 1,C 2) 128.18 0.000195 -0.14 128.04 + 31. A(C 3,C 2,H 13) 106.97 0.000385 -0.20 106.77 + 32. A(C 1,C 2,C 3) 108.55 -0.000139 0.08 108.63 + 33. A(C 1,C 2,H 13) 107.21 -0.000054 0.06 107.27 + 34. A(C 7,C 2,H 13) 106.40 -0.000141 0.08 106.48 + 35. A(C 3,C 2,C 7) 110.71 -0.000145 0.07 110.78 + 36. A(C 1,C 2,C 7) 116.52 0.000132 -0.12 116.40 + 37. A(C 2,C 3,C 4) 113.73 0.000032 -0.21 113.52 + 38. A(C 2,C 3,H 15) 109.25 0.000333 -0.20 109.05 + 39. A(C 4,C 3,H 15) 109.61 -0.000176 0.10 109.71 + 40. A(C 4,C 3,H 14) 109.84 -0.000106 0.13 109.97 + 41. A(C 2,C 3,H 14) 109.42 0.000024 -0.00 109.42 + 42. A(H 14,C 3,H 15) 104.60 -0.000117 0.20 104.80 + 43. A(C 5,C 4,H 16) 119.92 0.000252 -0.14 119.79 + 44. A(C 3,C 4,H 16) 117.24 -0.000254 0.00 117.25 + 45. A(C 3,C 4,C 5) 122.83 0.000002 0.13 122.96 + 46. A(C 4,C 5,H 17) 119.70 -0.000096 0.04 119.74 + 47. A(C 4,C 5,C 6) 122.85 -0.000051 0.08 122.93 + 48. A(C 6,C 5,H 17) 117.45 0.000147 -0.12 117.33 + 49. A(C 7,C 6,H 18) 109.23 0.000303 -0.32 108.91 + 50. A(C 5,C 6,H 18) 110.32 -0.000252 0.01 110.34 + 51. A(H 18,C 6,H 19) 104.01 -0.000381 0.38 104.39 + 52. A(C 5,C 6,C 7) 113.95 0.000208 -0.04 113.91 + 53. A(C 7,C 6,H 19) 109.20 -0.000019 -0.07 109.13 + 54. A(C 5,C 6,H 19) 109.65 0.000089 0.06 109.71 + 55. A(C 6,C 7,C 8) 108.71 0.000143 -0.01 108.70 + 56. A(C 2,C 7,C 8) 113.15 -0.000104 -0.05 113.10 + 57. A(C 2,C 7,C 6) 109.43 -0.000237 0.25 109.69 + 58. A(C 8,C 7,H 20) 109.10 0.000152 -0.01 109.09 + 59. A(C 6,C 7,H 20) 108.15 0.000431 -0.42 107.73 + 60. A(C 2,C 7,H 20) 108.18 -0.000358 0.19 108.37 + 61. A(C 7,C 8,C 9) 125.58 0.000101 -0.06 125.52 + 62. A(C 9,C 8,H 21) 118.91 -0.000234 0.11 119.02 + 63. A(C 7,C 8,H 21) 115.41 0.000136 -0.04 115.37 + 64. A(H 22,C 9,H 23) 116.49 -0.000848 0.32 116.81 + 65. A(C 8,C 9,H 23) 121.92 0.000344 -0.14 121.78 + 66. A(C 8,C 9,H 22) 121.59 0.000504 -0.18 121.41 + 67. D(C 2,C 1,C 0,H 10) -177.15 0.000022 0.07 -177.08 + 68. D(C 2,C 1,C 0,H 11) 3.86 0.000043 0.07 3.93 + 69. D(H 12,C 1,C 0,H 11) -179.70 -0.000016 0.05 -179.66 + 70. D(H 12,C 1,C 0,H 10) -0.71 -0.000038 0.05 -0.66 + 71. D(C 3,C 2,C 1,H 12) -63.51 -0.000024 -0.87 -64.38 + 72. D(C 3,C 2,C 1,C 0) 113.08 -0.000047 -0.90 112.17 + 73. D(H 13,C 2,C 1,C 0) -131.69 0.000305 -1.06 -132.75 + 74. D(C 7,C 2,C 1,H 12) 170.74 0.000191 -0.95 169.79 + 75. D(C 7,C 2,C 1,C 0) -12.68 0.000167 -0.98 -13.66 + 76. D(H 14,C 3,C 2,C 7) -166.58 0.000033 -0.35 -166.94 + 77. D(H 14,C 3,C 2,C 1) 64.34 0.000074 -0.31 64.03 + 78. D(C 4,C 3,C 2,H 13) 72.19 -0.000089 -0.30 71.89 + 79. D(C 4,C 3,C 2,C 7) -43.35 -0.000064 -0.33 -43.68 + 80. D(H 14,C 3,C 2,H 13) -51.05 0.000008 -0.32 -51.37 + 81. D(C 4,C 3,C 2,C 1) -172.43 -0.000023 -0.29 -172.71 + 82. D(H 16,C 4,C 3,H 14) -44.10 0.000023 0.54 -43.57 + 83. D(H 16,C 4,C 3,C 2) -167.11 0.000049 0.59 -166.52 + 84. D(C 5,C 4,C 3,H 15) -109.38 -0.000321 0.75 -108.63 + 85. D(C 5,C 4,C 3,H 14) 136.22 -0.000024 0.38 136.60 + 86. D(C 5,C 4,C 3,C 2) 13.22 0.000002 0.43 13.65 + 87. D(H 17,C 5,C 4,H 16) 1.25 0.000102 -0.02 1.23 + 88. D(C 6,C 5,C 4,H 16) -178.41 0.000062 -0.13 -178.54 + 89. D(H 17,C 5,C 4,C 3) -179.09 0.000148 0.15 -178.94 + 90. D(C 6,C 5,C 4,C 3) 1.26 0.000109 0.03 1.29 + 91. D(H 19,C 6,C 5,C 4) -107.25 -0.000057 -0.65 -107.91 + 92. D(H 18,C 6,C 5,H 17) -40.89 0.000453 -1.26 -42.15 + 93. D(H 18,C 6,C 5,C 4) 138.77 0.000491 -1.15 137.62 + 94. D(C 7,C 6,C 5,H 17) -164.19 0.000097 -0.83 -165.01 + 95. D(C 7,C 6,C 5,C 4) 15.47 0.000134 -0.71 14.76 + 96. D(C 6,C 7,C 2,C 3) 58.94 0.000105 -0.14 58.80 + 97. D(C 6,C 7,C 2,C 1) -176.39 -0.000106 -0.07 -176.46 + 98. D(C 8,C 7,C 6,H 19) -45.99 0.000264 0.61 -45.38 + 99. D(C 8,C 7,C 6,H 18) 67.15 -0.000037 0.86 68.01 + 100. D(C 2,C 7,C 6,H 19) 78.04 0.000075 0.71 78.74 + 101. D(C 2,C 7,C 6,H 18) -168.82 -0.000226 0.95 -167.87 + 102. D(C 2,C 7,C 6,C 5) -44.94 -0.000174 0.71 -44.22 + 103. D(C 8,C 7,C 2,H 13) 64.45 -0.000255 0.15 64.59 + 104. D(C 8,C 7,C 6,C 5) -168.96 0.000015 0.62 -168.35 + 105. D(C 8,C 7,C 2,C 3) -179.67 0.000048 -0.00 -179.67 + 106. D(C 8,C 7,C 2,C 1) -55.01 -0.000163 0.07 -54.94 + 107. D(C 6,C 7,C 2,H 13) -56.94 -0.000198 0.01 -56.93 + 108. D(H 21,C 8,C 7,C 6) 77.36 -0.000309 1.60 78.96 + 109. D(H 21,C 8,C 7,C 2) -44.43 -0.000040 1.31 -43.12 + 110. D(C 9,C 8,C 7,H 20) 18.69 0.000307 0.98 19.67 + 111. D(C 9,C 8,C 7,C 6) -99.04 -0.000378 1.48 -97.57 + 112. D(C 9,C 8,C 7,C 2) 139.16 -0.000109 1.19 140.35 + 113. D(H 23,C 9,C 8,H 21) 0.61 0.000006 -0.15 0.46 + 114. D(H 23,C 9,C 8,C 7) 176.91 0.000090 -0.03 176.88 + 115. D(H 22,C 9,C 8,H 21) -179.80 -0.000005 -0.16 -179.95 + 116. D(H 22,C 9,C 8,C 7) -3.50 0.000079 -0.04 -3.54 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.960 %) +Internal coordinates : 0.000 s ( 1.353 %) +B/P matrices and projection : 0.002 s (42.973 %) +Hessian update/contruction : 0.000 s ( 5.325 %) +Making the step : 0.001 s (14.819 %) +Converting the step to Cartesian: 0.000 s ( 1.440 %) +Storing new data : 0.000 s ( 0.371 %) +Checking convergence : 0.000 s ( 0.436 %) +Final printing : 0.001 s (32.300 %) +Total time : 0.005 s + +Time for energy+gradient : 5.075 s +Time for complete geometry iter : 5.693 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.623737 0.804127 -0.182379 + C 1.984843 -0.195507 0.448559 + C 0.532826 -0.587474 0.336449 + C 0.445316 -1.967013 -0.360289 + C -0.960196 -2.386279 -0.685355 + C -2.004873 -1.538502 -0.646117 + C -1.862968 -0.083864 -0.300736 + C -0.403388 0.432996 -0.348755 + C -0.353312 1.799527 0.284769 + C -0.378435 2.968445 -0.377509 + H 3.706289 0.953440 -0.045385 + H 2.099963 1.514296 -0.838601 + H 2.577870 -0.867841 1.097966 + H 0.145268 -0.725744 1.375196 + H 0.933008 -2.735876 0.279013 + H 1.056039 -1.943100 -1.293178 + H -1.120122 -3.440572 -0.969125 + H -3.018490 -1.907567 -0.878305 + H -2.487546 0.536953 -0.978506 + H -2.284763 0.104777 0.715611 + H -0.108060 0.516717 -1.419497 + H -0.351397 1.809373 1.391395 + H -0.382035 3.004632 -1.480396 + H -0.389575 3.934058 0.150970 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.958145 1.519579 -0.344646 + 1 C 6.0000 0 12.011 3.750809 -0.369454 0.847653 + 2 C 6.0000 0 12.011 1.006895 -1.110165 0.635796 + 3 C 6.0000 0 12.011 0.841526 -3.717116 -0.680848 + 4 C 6.0000 0 12.011 -1.814507 -4.509413 -1.295133 + 5 C 6.0000 0 12.011 -3.788660 -2.907347 -1.220983 + 6 C 6.0000 0 12.011 -3.520499 -0.158481 -0.568310 + 7 C 6.0000 0 12.011 -0.762293 0.818244 -0.659051 + 8 C 6.0000 0 12.011 -0.667664 3.400613 0.538135 + 9 C 6.0000 0 12.011 -0.715138 5.609548 -0.713388 + 10 H 1.0000 0 1.008 7.003872 1.801741 -0.085765 + 11 H 1.0000 0 1.008 3.968354 2.861606 -1.584726 + 12 H 1.0000 0 1.008 4.871469 -1.639982 2.074854 + 13 H 1.0000 0 1.008 0.274517 -1.371457 2.598744 + 14 H 1.0000 0 1.008 1.763130 -5.170057 0.527259 + 15 H 1.0000 0 1.008 1.995625 -3.671928 -2.443752 + 16 H 1.0000 0 1.008 -2.116723 -6.501740 -1.831381 + 17 H 1.0000 0 1.008 -5.704119 -3.604778 -1.659757 + 18 H 1.0000 0 1.008 -4.700780 1.014694 -1.849108 + 19 H 1.0000 0 1.008 -4.317577 0.198000 1.352309 + 20 H 1.0000 0 1.008 -0.204205 0.976453 -2.682461 + 21 H 1.0000 0 1.008 -0.664045 3.419219 2.629356 + 22 H 1.0000 0 1.008 -0.721942 5.677932 -2.797544 + 23 H 1.0000 0 1.008 -0.736190 7.434292 0.285292 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343701956085 0.00000000 0.00000000 + C 2 1 0 1.508164518089 128.04026996 0.00000000 + C 3 2 1 1.547976003888 108.63283305 112.17205378 + C 4 3 2 1.502303275393 113.51535434 187.28462690 + C 5 4 3 1.345962666814 122.96024732 13.64594872 + C 6 5 4 1.501797136818 122.91900062 1.29012944 + C 3 2 1 1.545108031020 116.40280140 346.34464872 + C 8 3 2 1.507071720682 113.09834864 305.06708837 + C 9 8 3 1.343731038252 125.51929611 140.35731614 + H 1 2 3 1.101354428470 120.65106383 182.91942597 + H 1 2 3 1.099685828269 122.28726106 3.92431603 + H 2 1 3 1.106997919111 118.20145416 176.41921396 + H 3 2 1 1.117280524263 107.27839353 227.24626800 + H 4 3 2 1.112520419726 109.41903807 64.02770018 + H 4 3 2 1.115273647304 109.05194750 309.93054376 + H 5 4 3 1.103465780679 117.25058056 193.48042773 + H 6 5 4 1.103422076087 119.74750858 181.05686370 + H 7 6 5 1.111252702510 110.34951566 137.61688450 + H 7 6 5 1.116449409027 109.71361802 252.10042673 + H 8 3 2 1.113874549515 108.37792760 66.16132306 + H 9 8 3 1.106671721309 115.37081615 316.88631919 + H 10 9 8 1.103487069476 121.41178704 356.45907007 + H 10 9 8 1.100827897265 121.77819146 176.87585780 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539228702616 0.00000000 0.00000000 + C 2 1 0 2.850017904085 128.04026996 0.00000000 + C 3 2 1 2.925250709230 108.63283305 112.17205378 + C 4 3 2 2.838941760586 113.51535434 187.28462690 + C 5 4 3 2.543500826761 122.96024732 13.64594872 + C 6 5 4 2.837985297294 122.91900062 1.29012944 + C 3 2 1 2.919831025951 116.40280140 346.34464872 + C 8 3 2 2.847952816266 113.09834864 305.06708837 + C 9 8 3 2.539283659946 125.51929611 140.35731614 + H 1 2 3 2.081258246189 120.65106383 182.91942597 + H 1 2 3 2.078105048784 122.28726106 3.92431603 + H 2 1 3 2.091922897941 118.20145416 176.41921396 + H 3 2 1 2.111354205621 107.27839353 227.24626800 + H 4 3 2 2.102358911678 109.41903807 64.02770018 + H 4 3 2 2.107561757785 109.05194750 309.93054376 + H 5 4 3 2.085248123636 117.25058056 193.48042773 + H 6 5 4 2.085165533928 119.74750858 181.05686370 + H 7 6 5 2.099963273323 110.34951566 137.61688450 + H 7 6 5 2.109783625440 109.71361802 252.10042673 + H 8 3 2 2.104917846129 108.37792760 66.16132306 + H 9 8 3 2.091306473430 115.37081615 316.88631919 + H 10 9 8 2.085288353633 121.41178704 356.45907007 + H 10 9 8 2.080263246412 121.77819146 176.87585780 + + + + ************************************************************ + * 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 ... 4874 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12263 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1827 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 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 = 9.85 + MB left = 4086.15 + 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= 510.785510233853 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.538e-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 ... 104492 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6138447244890699 0.00e+00 2.11e-04 1.60e-03 5.30e-03 0.700 0.1 + 2 -388.6139433534116847 -9.86e-05 2.02e-04 1.57e-03 4.20e-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 -388.6140218058265532 -7.85e-05 5.36e-04 4.19e-03 3.11e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6142091024757406 -1.87e-04 7.67e-05 4.30e-04 1.14e-04 0.1 + 5 -388.6142095508679972 -4.48e-07 5.12e-05 5.66e-04 1.96e-04 0.1 + 6 -388.6142098113209045 -2.60e-07 3.82e-05 3.18e-04 1.33e-04 0.1 + 7 -388.6142101286239381 -3.17e-07 1.99e-05 1.94e-04 3.14e-05 0.1 + 8 -388.6142101499725072 -2.13e-08 1.39e-05 7.46e-05 2.67e-05 0.1 + 9 -388.6142102151285940 -6.52e-08 8.17e-06 7.31e-05 2.00e-05 0.1 + 10 -388.6142101952860344 1.98e-08 6.02e-06 4.56e-05 3.31e-05 0.1 + 11 -388.6142102211939005 -2.59e-08 1.67e-06 1.09e-05 1.86e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61421022312419 Eh -10574.73027 eV + +Components: +Nuclear Repulsion : 510.78551023385256 Eh 13899.18035 eV +Electronic Energy : -899.39972045697675 Eh -24473.91062 eV +One Electron Energy: -1535.78419517803286 Eh -41790.81255 eV +Two Electron Energy: 636.38447472105611 Eh 17316.90193 eV + +Virial components: +Potential Energy : -772.48002121161926 Eh -21020.25003 eV +Kinetic Energy : 383.86581098849513 Eh 10445.51976 eV +Virial Ratio : 2.01236994569118 + +DFT components: +N(Alpha) : 37.000028116537 electrons +N(Beta) : 37.000028116537 electrons +N(Total) : 74.000056233075 electrons +E(X) : -56.312390922221 Eh +E(C) : -2.429275403378 Eh +E(XC) : -58.741666325599 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5908e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0917e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6734e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1081e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8595e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.8428e-06 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: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025390839 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639601062037 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000693084 0.000148921 -0.000043789 + 2 C : 0.000580505 -0.000083284 0.000192391 + 3 C : 0.000171904 -0.000181442 0.000172680 + 4 C : 0.000158895 -0.000485794 -0.000053215 + 5 C : -0.000170411 -0.000502551 -0.000137860 + 6 C : -0.000461415 -0.000275859 -0.000122492 + 7 C : -0.000505462 0.000018953 -0.000017366 + 8 C : -0.000153559 0.000144063 -0.000045630 + 9 C : -0.000174958 0.000533535 0.000142317 + 10 C : -0.000131746 0.000652371 -0.000079332 + 11 H : 0.000117034 0.000029897 -0.000004787 + 12 H : 0.000172288 0.000041936 -0.000026323 + 13 H : 0.000128075 -0.000011753 0.000062867 + 14 H : 0.000043107 -0.000049958 0.000104976 + 15 H : 0.000044520 -0.000140320 0.000015905 + 16 H : 0.000050301 -0.000136180 -0.000066392 + 17 H : -0.000033299 -0.000117321 -0.000035442 + 18 H : -0.000110560 -0.000057610 -0.000028624 + 19 H : -0.000149517 0.000005989 -0.000047149 + 20 H : -0.000149171 0.000004115 0.000039713 + 21 H : -0.000036958 0.000060799 -0.000069832 + 22 H : -0.000046394 0.000144676 0.000093213 + 23 H : -0.000020752 0.000148013 -0.000049743 + 24 H : -0.000015508 0.000108806 0.000003912 + +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 ... 0.0017953544 +RMS gradient ... 0.0002115845 +MAX gradient ... 0.0006930841 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000241398 -0.000094648 0.000141623 + 2 C : -0.000216869 0.000642247 -0.000898570 + 3 C : 0.000041563 0.000080825 -0.000263086 + 4 C : 0.000069338 0.000010897 0.000041201 + 5 C : -0.000408158 0.001102034 0.000086426 + 6 C : 0.000400548 -0.000047915 -0.000008488 + 7 C : 0.000375633 -0.000878047 -0.000353504 + 8 C : 0.000165898 0.000054437 0.000300738 + 9 C : -0.000051814 -0.000585681 0.000345576 + 10 C : 0.000041877 -0.000177491 0.000105765 + 11 H : 0.000074009 -0.000183336 0.000123386 + 12 H : -0.000135612 -0.000272807 0.000200849 + 13 H : -0.000118728 -0.000234698 0.000104391 + 14 H : -0.000056141 0.000300572 0.000187157 + 15 H : -0.000032085 0.000007748 0.000104533 + 16 H : -0.000068155 -0.000034428 0.000015541 + 17 H : 0.000172714 -0.000022379 0.000038190 + 18 H : -0.000009423 0.000072745 -0.000066818 + 19 H : -0.000149636 -0.000115608 0.000162511 + 20 H : 0.000166702 0.000265369 0.000036402 + 21 H : 0.000005155 -0.000140069 -0.000129524 + 22 H : -0.000037286 0.000053215 -0.000140634 + 23 H : -0.000034394 0.000238535 0.000103652 + 24 H : 0.000046261 -0.000041516 -0.000237317 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001416992 -0.0000186560 -0.0002928903 + +Norm of the Cartesian gradient ... 0.0023375483 +RMS gradient ... 0.0002754827 +MAX gradient ... 0.0011020338 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.733 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.027 sec ( 3.7%) +RI-J Coulomb gradient .... 0.149 sec ( 20.3%) +XC gradient .... 0.524 sec ( 71.4%) + +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 .... -388.639601062 Eh +Current gradient norm .... 0.002337548 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 .... 0.999294685 +Lowest eigenvalues of augmented Hessian: + -0.000026775 0.005218849 0.014836050 0.017466799 0.018757764 +Length of the computed step .... 0.037578224 +The final length of the internal step .... 0.037578224 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0034890505 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0063286729 RMS(Int)= 0.5832636191 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000013406 +Previously predicted energy change .... -0.000055487 +Actually observed energy change .... -0.000069978 +Ratio of predicted to observed change .... 1.261148407 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000699775 0.0000050000 NO + RMS gradient 0.0002094920 0.0001000000 NO + MAX gradient 0.0008145070 0.0003000000 NO + RMS step 0.0034890505 0.0020000000 NO + MAX step 0.0094485806 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.16 + Max(Dihed) 0.54 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) 1.3437 -0.000768 0.0006 1.3443 + 2. B(C 2,C 1) 1.5082 -0.000675 0.0008 1.5089 + 3. B(C 3,C 2) 1.5480 -0.000441 0.0009 1.5489 + 4. B(C 4,C 3) 1.5023 -0.000319 0.0004 1.5027 + 5. B(C 5,C 4) 1.3460 -0.000769 0.0007 1.3466 + 6. B(C 6,C 5) 1.5018 -0.000669 0.0010 1.5028 + 7. B(C 7,C 2) 1.5451 -0.000815 -0.0000 1.5451 + 8. B(C 7,C 6) 1.5491 -0.000310 0.0011 1.5502 + 9. B(C 8,C 7) 1.5071 -0.000390 0.0007 1.5078 + 10. B(C 9,C 8) 1.3437 0.000025 0.0000 1.3438 + 11. B(H 10,C 0) 1.1014 0.000063 -0.0001 1.1013 + 12. B(H 11,C 0) 1.0997 -0.000229 0.0004 1.1001 + 13. B(H 12,C 1) 1.1070 0.000139 -0.0003 1.1067 + 14. B(H 13,C 2) 1.1173 0.000155 -0.0003 1.1170 + 15. B(H 14,C 3) 1.1125 0.000040 -0.0002 1.1124 + 16. B(H 15,C 3) 1.1153 -0.000048 0.0000 1.1153 + 17. B(H 16,C 4) 1.1035 -0.000013 0.0000 1.1035 + 18. B(H 17,C 5) 1.1034 -0.000002 0.0000 1.1034 + 19. B(H 18,C 6) 1.1113 -0.000081 0.0001 1.1113 + 20. B(H 19,C 6) 1.1164 0.000015 -0.0001 1.1163 + 21. B(H 20,C 7) 1.1139 0.000115 -0.0002 1.1137 + 22. B(H 21,C 8) 1.1067 -0.000139 0.0002 1.1069 + 23. B(H 22,C 9) 1.1035 -0.000098 0.0001 1.1036 + 24. B(H 23,C 9) 1.1008 -0.000150 0.0002 1.1010 + 25. A(C 1,C 0,H 11) 122.29 -0.000239 0.10 122.39 + 26. A(H 10,C 0,H 11) 117.05 0.000348 -0.16 116.89 + 27. A(C 1,C 0,H 10) 120.65 -0.000109 0.06 120.71 + 28. A(C 0,C 1,H 12) 118.20 0.000135 -0.07 118.14 + 29. A(C 2,C 1,H 12) 113.67 -0.000373 0.15 113.82 + 30. A(C 0,C 1,C 2) 128.04 0.000237 -0.08 127.96 + 31. A(C 3,C 2,H 13) 106.77 0.000206 -0.13 106.64 + 32. A(C 1,C 2,C 3) 108.63 -0.000165 0.09 108.72 + 33. A(C 1,C 2,H 13) 107.28 0.000017 0.02 107.30 + 34. A(C 7,C 2,H 13) 106.49 -0.000149 0.08 106.57 + 35. A(C 3,C 2,C 7) 110.78 -0.000009 -0.05 110.73 + 36. A(C 1,C 2,C 7) 116.40 0.000118 -0.03 116.38 + 37. A(C 2,C 3,C 4) 113.52 -0.000184 -0.07 113.44 + 38. A(C 2,C 3,H 15) 109.05 0.000071 -0.06 109.00 + 39. A(C 4,C 3,H 15) 109.71 -0.000047 0.05 109.76 + 40. A(C 4,C 3,H 14) 109.97 0.000071 0.03 110.00 + 41. A(C 2,C 3,H 14) 109.42 0.000050 0.01 109.43 + 42. A(H 14,C 3,H 15) 104.80 0.000059 0.05 104.85 + 43. A(C 5,C 4,H 16) 119.79 0.000041 -0.05 119.73 + 44. A(C 3,C 4,H 16) 117.25 -0.000335 0.06 117.31 + 45. A(C 3,C 4,C 5) 122.96 0.000294 -0.01 122.95 + 46. A(C 4,C 5,H 17) 119.75 0.000166 -0.02 119.72 + 47. A(C 4,C 5,C 6) 122.92 -0.000213 0.07 122.99 + 48. A(C 6,C 5,H 17) 117.33 0.000047 -0.04 117.29 + 49. A(C 7,C 6,H 18) 108.92 0.000126 -0.14 108.78 + 50. A(C 5,C 6,H 18) 110.35 -0.000107 0.03 110.38 + 51. A(H 18,C 6,H 19) 104.39 -0.000038 0.15 104.54 + 52. A(C 5,C 6,C 7) 113.90 0.000083 -0.05 113.85 + 53. A(C 7,C 6,H 19) 109.14 -0.000294 0.08 109.21 + 54. A(C 5,C 6,H 19) 109.71 0.000217 -0.04 109.67 + 55. A(C 6,C 7,C 8) 108.71 0.000104 0.02 108.73 + 56. A(C 2,C 7,C 8) 113.10 -0.000224 0.09 113.19 + 57. A(C 2,C 7,C 6) 109.68 -0.000009 0.07 109.75 + 58. A(C 8,C 7,H 20) 109.09 0.000257 -0.09 109.00 + 59. A(C 6,C 7,H 20) 107.74 -0.000082 -0.13 107.61 + 60. A(C 2,C 7,H 20) 108.38 -0.000041 0.03 108.41 + 61. A(C 7,C 8,C 9) 125.52 0.000039 -0.03 125.49 + 62. A(C 9,C 8,H 21) 119.02 -0.000074 0.04 119.07 + 63. A(C 7,C 8,H 21) 115.37 0.000036 -0.01 115.36 + 64. A(H 22,C 9,H 23) 116.81 -0.000297 0.15 116.96 + 65. A(C 8,C 9,H 23) 121.78 0.000086 -0.06 121.72 + 66. A(C 8,C 9,H 22) 121.41 0.000210 -0.09 121.32 + 67. D(C 2,C 1,C 0,H 10) -177.08 0.000035 -0.02 -177.10 + 68. D(C 2,C 1,C 0,H 11) 3.92 0.000032 -0.01 3.92 + 69. D(H 12,C 1,C 0,H 11) -179.66 0.000005 -0.01 -179.66 + 70. D(H 12,C 1,C 0,H 10) -0.66 0.000008 -0.02 -0.68 + 71. D(C 3,C 2,C 1,H 12) -64.38 0.000004 -0.42 -64.80 + 72. D(C 3,C 2,C 1,C 0) 112.17 -0.000008 -0.43 111.75 + 73. D(H 13,C 2,C 1,C 0) -132.75 0.000159 -0.52 -133.28 + 74. D(C 7,C 2,C 1,H 12) 169.79 0.000067 -0.41 169.38 + 75. D(C 7,C 2,C 1,C 0) -13.66 0.000055 -0.41 -14.07 + 76. D(H 14,C 3,C 2,C 7) -166.93 0.000049 -0.30 -167.24 + 77. D(H 14,C 3,C 2,C 1) 64.03 0.000028 -0.30 63.73 + 78. D(C 4,C 3,C 2,H 13) 71.88 -0.000017 -0.31 71.58 + 79. D(C 4,C 3,C 2,C 7) -43.68 0.000048 -0.31 -43.98 + 80. D(H 14,C 3,C 2,H 13) -51.38 -0.000017 -0.30 -51.68 + 81. D(C 4,C 3,C 2,C 1) -172.72 0.000027 -0.30 -173.02 + 82. D(H 16,C 4,C 3,H 14) -43.57 -0.000035 0.28 -43.29 + 83. D(H 16,C 4,C 3,C 2) -166.52 -0.000022 0.30 -166.22 + 84. D(C 5,C 4,C 3,H 15) -108.63 -0.000026 0.38 -108.25 + 85. D(C 5,C 4,C 3,H 14) 136.60 -0.000111 0.27 136.87 + 86. D(C 5,C 4,C 3,C 2) 13.65 -0.000098 0.29 13.94 + 87. D(H 17,C 5,C 4,H 16) 1.23 -0.000035 0.05 1.28 + 88. D(C 6,C 5,C 4,H 16) -178.54 -0.000044 0.00 -178.54 + 89. D(H 17,C 5,C 4,C 3) -178.94 0.000042 0.06 -178.88 + 90. D(C 6,C 5,C 4,C 3) 1.29 0.000033 0.01 1.30 + 91. D(H 19,C 6,C 5,C 4) -107.90 0.000175 -0.33 -108.23 + 92. D(H 18,C 6,C 5,H 17) -42.16 0.000149 -0.54 -42.70 + 93. D(H 18,C 6,C 5,C 4) 137.62 0.000158 -0.49 137.12 + 94. D(C 7,C 6,C 5,H 17) -165.01 0.000005 -0.35 -165.36 + 95. D(C 7,C 6,C 5,C 4) 14.76 0.000014 -0.30 14.46 + 96. D(C 6,C 7,C 2,C 3) 58.79 0.000032 0.11 58.90 + 97. D(C 6,C 7,C 2,C 1) -176.46 -0.000108 0.16 -176.30 + 98. D(C 8,C 7,C 6,H 19) -45.38 0.000228 0.01 -45.37 + 99. D(C 8,C 7,C 6,H 18) 68.01 0.000095 0.15 68.16 + 100. D(C 2,C 7,C 6,H 19) 78.75 0.000012 0.18 78.93 + 101. D(C 2,C 7,C 6,H 18) -167.86 -0.000121 0.33 -167.54 + 102. D(C 2,C 7,C 6,C 5) -44.23 -0.000106 0.23 -44.00 + 103. D(C 8,C 7,C 2,H 13) 64.59 -0.000149 0.38 64.97 + 104. D(C 8,C 7,C 6,C 5) -168.36 0.000110 0.06 -168.30 + 105. D(C 8,C 7,C 2,C 3) -179.68 0.000007 0.24 -179.43 + 106. D(C 8,C 7,C 2,C 1) -54.93 -0.000134 0.30 -54.63 + 107. D(C 6,C 7,C 2,H 13) -56.94 -0.000123 0.24 -56.70 + 108. D(H 21,C 8,C 7,C 6) 78.96 -0.000059 0.51 79.47 + 109. D(H 21,C 8,C 7,C 2) -43.11 0.000027 0.34 -42.77 + 110. D(C 9,C 8,C 7,H 20) 19.67 0.000022 0.30 19.97 + 111. D(C 9,C 8,C 7,C 6) -97.57 -0.000083 0.49 -97.07 + 112. D(C 9,C 8,C 7,C 2) 140.36 0.000004 0.33 140.69 + 113. D(H 23,C 9,C 8,H 21) 0.46 0.000024 -0.08 0.38 + 114. D(H 23,C 9,C 8,C 7) 176.88 0.000052 -0.07 176.80 + 115. D(H 22,C 9,C 8,H 21) -179.95 0.000016 -0.08 -180.03 + 116. D(H 22,C 9,C 8,C 7) -3.54 0.000045 -0.07 -3.61 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.823 %) +Internal coordinates : 0.000 s ( 1.073 %) +B/P matrices and projection : 0.002 s (29.310 %) +Hessian update/contruction : 0.000 s ( 4.238 %) +Making the step : 0.001 s (12.715 %) +Converting the step to Cartesian: 0.000 s ( 1.198 %) +Storing new data : 0.000 s ( 0.340 %) +Checking convergence : 0.000 s ( 0.376 %) +Final printing : 0.003 s (49.911 %) +Total time : 0.006 s + +Time for energy+gradient : 5.098 s +Time for complete geometry iter : 5.721 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.624807 0.802496 -0.180167 + C 1.985307 -0.195878 0.453427 + C 0.533180 -0.589210 0.337152 + C 0.446016 -1.967388 -0.364404 + C -0.960831 -2.386863 -0.685250 + C -2.005588 -1.538207 -0.644157 + C -1.863635 -0.082039 -0.301087 + C -0.402127 0.432808 -0.346998 + C -0.350512 1.800709 0.285059 + C -0.381668 2.968560 -0.378881 + H 3.706558 0.955206 -0.041082 + H 2.103426 1.510111 -0.841719 + H 2.578330 -0.863632 1.107078 + H 0.143885 -0.733058 1.374186 + H 0.937291 -2.737456 0.270394 + H 1.053247 -1.937819 -1.299457 + H -1.122959 -3.441330 -0.967293 + H -3.019982 -1.907725 -0.872246 + H -2.483317 0.538566 -0.983636 + H -2.288409 0.108070 0.713608 + H -0.107979 0.516797 -1.417870 + H -0.341720 1.811437 1.391829 + H -0.390856 3.001280 -1.481956 + H -0.392460 3.934566 0.149264 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.960165 1.516497 -0.340467 + 1 C 6.0000 0 12.011 3.751686 -0.370155 0.856854 + 2 C 6.0000 0 12.011 1.007564 -1.113446 0.637126 + 3 C 6.0000 0 12.011 0.842848 -3.717825 -0.688625 + 4 C 6.0000 0 12.011 -1.815708 -4.510517 -1.294935 + 5 C 6.0000 0 12.011 -3.790012 -2.906791 -1.217281 + 6 C 6.0000 0 12.011 -3.521760 -0.155031 -0.568971 + 7 C 6.0000 0 12.011 -0.759910 0.817888 -0.655731 + 8 C 6.0000 0 12.011 -0.662371 3.402846 0.538683 + 9 C 6.0000 0 12.011 -0.721248 5.609766 -0.715982 + 10 H 1.0000 0 1.008 7.004379 1.805078 -0.077634 + 11 H 1.0000 0 1.008 3.974899 2.853696 -1.590619 + 12 H 1.0000 0 1.008 4.872337 -1.632028 2.092074 + 13 H 1.0000 0 1.008 0.271902 -1.385279 2.596835 + 14 H 1.0000 0 1.008 1.771223 -5.173041 0.510971 + 15 H 1.0000 0 1.008 1.990348 -3.661948 -2.455617 + 16 H 1.0000 0 1.008 -2.122086 -6.503170 -1.827919 + 17 H 1.0000 0 1.008 -5.706939 -3.605077 -1.648306 + 18 H 1.0000 0 1.008 -4.692788 1.017743 -1.858802 + 19 H 1.0000 0 1.008 -4.324466 0.204223 1.348524 + 20 H 1.0000 0 1.008 -0.204051 0.976606 -2.679386 + 21 H 1.0000 0 1.008 -0.645756 3.423119 2.630175 + 22 H 1.0000 0 1.008 -0.738612 5.671596 -2.800491 + 23 H 1.0000 0 1.008 -0.741642 7.435253 0.282069 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344303400086 0.00000000 0.00000000 + C 2 1 0 1.508940853110 127.95711208 0.00000000 + C 3 2 1 1.548920401296 108.72286159 111.74608269 + C 4 3 2 1.502704092098 113.43859856 186.97842988 + C 5 4 3 1.346633033191 122.94980652 13.93601055 + C 6 5 4 1.502755894936 122.98015136 1.29966213 + C 3 2 1 1.545115211414 116.37473707 345.93079854 + C 8 3 2 1.507750788642 113.18864992 305.36633418 + C 9 8 3 1.343750068805 125.49035218 140.68849202 + H 1 2 3 1.101294828006 120.71227377 182.90128575 + H 1 2 3 1.100094398929 122.39007289 3.91472903 + H 2 1 3 1.106721188484 118.13590859 176.42117760 + H 3 2 1 1.116996899949 107.30302173 226.72096590 + H 4 3 2 1.112350418001 109.42914776 63.72935989 + H 4 3 2 1.115314482948 108.99586182 309.59352782 + H 5 4 3 1.103509986957 117.31352523 193.77873183 + H 6 5 4 1.103432426132 119.72744265 181.11513276 + H 7 6 5 1.111318781358 110.37979870 137.12130716 + H 7 6 5 1.116323996720 109.66901852 251.77450718 + H 8 3 2 1.113707451128 108.40655544 66.42336180 + H 9 8 3 1.106856972409 115.35574256 317.22905461 + H 10 9 8 1.103598076995 121.32020091 356.39097208 + H 10 9 8 1.101009460874 121.71845333 176.80182519 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540365267061 0.00000000 0.00000000 + C 2 1 0 2.851484964664 127.95711208 0.00000000 + C 3 2 1 2.927035361693 108.72286159 111.74608269 + C 4 3 2 2.839699194388 113.43859856 186.97842988 + C 5 4 3 2.544767635623 122.94980652 13.93601055 + C 6 5 4 2.839797087564 122.98015136 1.29966213 + C 3 2 1 2.919844594928 116.37473707 345.93079854 + C 8 3 2 2.849236068738 113.18864992 305.36633418 + C 9 8 3 2.539319622480 125.49035218 140.68849202 + H 1 2 3 2.081145617635 120.71227377 182.90128575 + H 1 2 3 2.078877135436 122.39007289 3.91472903 + H 2 1 3 2.091399952842 118.13590859 176.42117760 + H 3 2 1 2.110818233342 107.30302173 226.72096590 + H 4 3 2 2.102037654974 109.42914776 63.72935989 + H 4 3 2 2.107638925967 108.99586182 309.59352782 + H 5 4 3 2.085331661395 117.31352523 193.77873183 + H 6 5 4 2.085185092677 119.72744265 181.11513276 + H 7 6 5 2.100088144250 110.37979870 137.12130716 + H 7 6 5 2.109546630524 109.66901852 251.77450718 + H 8 3 2 2.104602075940 108.40655544 66.42336180 + H 9 8 3 2.091656547275 115.35574256 317.22905461 + H 10 9 8 2.085498127444 121.32020091 356.39097208 + H 10 9 8 2.080606351908 121.71845333 176.80182519 + + + + ************************************************************ + * 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 ... 4872 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12266 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 310 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 = 9.85 + MB left = 4086.15 + 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= 510.628611745419 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.565e-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 ... 104491 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6141850105877893 0.00e+00 2.88e-04 1.83e-03 1.99e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6142317928208740 -4.68e-05 1.41e-04 8.07e-04 1.96e-04 0.1 + 3 -388.6142365199245887 -4.73e-06 6.72e-05 8.06e-04 1.41e-04 0.1 + 4 -388.6142353403159859 1.18e-06 4.87e-05 6.06e-04 3.17e-04 0.1 + 5 -388.6142368500323983 -1.51e-06 1.76e-05 1.11e-04 1.83e-05 0.1 + 6 -388.6142368082521443 4.18e-08 1.10e-05 7.15e-05 2.25e-05 0.1 + 7 -388.6142368815063719 -7.33e-08 4.05e-06 4.91e-05 8.29e-06 0.1 + 8 -388.6142368751620779 6.34e-09 2.79e-06 3.36e-05 2.00e-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 : -388.61423688437480 Eh -10574.73099 eV + +Components: +Nuclear Repulsion : 510.62861174541933 Eh 13894.91093 eV +Electronic Energy : -899.24284862979414 Eh -24469.64192 eV +One Electron Energy: -1535.47461474186753 Eh -41782.38844 eV +Two Electron Energy: 636.23176611207339 Eh 17312.74652 eV + +Virial components: +Potential Energy : -772.46890210624395 Eh -21019.94746 eV +Kinetic Energy : 383.85466522186914 Eh 10445.21647 eV +Virial Ratio : 2.01239941075030 + +DFT components: +N(Alpha) : 37.000028112343 electrons +N(Beta) : 37.000028112343 electrons +N(Total) : 74.000056224685 electrons +E(X) : -56.309805578573 Eh +E(C) : -2.429032990349 Eh +E(XC) : -58.738838568921 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.3443e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3646e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7864e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8303e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9999e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7313e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025381446 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639618330678 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000692770 0.000148856 -0.000043338 + 2 C : 0.000579667 -0.000082906 0.000193676 + 3 C : 0.000172052 -0.000181939 0.000172591 + 4 C : 0.000158631 -0.000485624 -0.000054796 + 5 C : -0.000170212 -0.000502286 -0.000137685 + 6 C : -0.000461401 -0.000275608 -0.000121724 + 7 C : -0.000505530 0.000019302 -0.000017762 + 8 C : -0.000153256 0.000144032 -0.000045338 + 9 C : -0.000174186 0.000533900 0.000142086 + 10 C : -0.000132031 0.000651604 -0.000079584 + 11 H : 0.000117020 0.000029907 -0.000004685 + 12 H : 0.000172691 0.000041929 -0.000026524 + 13 H : 0.000128041 -0.000011682 0.000063395 + 14 H : 0.000042952 -0.000050447 0.000104799 + 15 H : 0.000044521 -0.000140320 0.000015285 + 16 H : 0.000050212 -0.000136236 -0.000066933 + 17 H : -0.000033397 -0.000117267 -0.000035323 + 18 H : -0.000110613 -0.000057596 -0.000028306 + 19 H : -0.000149400 0.000006036 -0.000047198 + 20 H : -0.000149325 0.000004103 0.000039698 + 21 H : -0.000036939 0.000060869 -0.000069606 + 22 H : -0.000046092 0.000144744 0.000093170 + 23 H : -0.000020690 0.000147970 -0.000049730 + 24 H : -0.000015483 0.000108658 0.000003832 + +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 ... 0.0017947040 +RMS gradient ... 0.0002115079 +MAX gradient ... 0.0006927697 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000074878 0.000028644 0.000097288 + 2 C : -0.000107238 0.000083714 -0.000286810 + 3 C : -0.000217442 0.000388427 -0.000120647 + 4 C : 0.000150164 -0.000486137 0.000028555 + 5 C : -0.000009139 0.000522415 0.000056041 + 6 C : -0.000057694 -0.000108386 -0.000074556 + 7 C : -0.000334924 -0.000370679 -0.000198785 + 8 C : 0.000543713 -0.000157096 0.000247362 + 9 C : -0.000032885 -0.000095514 0.000152923 + 10 C : 0.000015395 -0.000034284 -0.000006894 + 11 H : -0.000000624 -0.000045464 0.000005515 + 12 H : -0.000042128 -0.000015130 0.000017551 + 13 H : -0.000043835 -0.000057256 0.000008370 + 14 H : -0.000011789 0.000105362 0.000032050 + 15 H : -0.000053340 0.000053134 0.000079364 + 16 H : -0.000045211 0.000057523 -0.000009326 + 17 H : 0.000101077 -0.000042919 0.000004075 + 18 H : -0.000011750 0.000079231 -0.000023984 + 19 H : 0.000015448 -0.000009569 -0.000006797 + 20 H : 0.000182781 0.000133461 0.000062006 + 21 H : -0.000145505 -0.000064648 -0.000044170 + 22 H : 0.000021923 -0.000010237 -0.000014913 + 23 H : -0.000005966 0.000040956 0.000008099 + 24 H : 0.000014091 0.000004452 -0.000012318 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001203579 -0.0000221935 -0.0002816266 + +Norm of the Cartesian gradient ... 0.0013174206 +RMS gradient ... 0.0001552595 +MAX gradient ... 0.0005437132 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.726 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.029 sec ( 4.0%) +RI-J Coulomb gradient .... 0.147 sec ( 20.2%) +XC gradient .... 0.516 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 .... -388.639618331 Eh +Current gradient norm .... 0.001317421 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 .... 0.999747958 +Lowest eigenvalues of augmented Hessian: + -0.000007925 0.004893841 0.012863921 0.017221886 0.017684153 +Length of the computed step .... 0.022456045 +The final length of the internal step .... 0.022456045 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0020849914 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0039636183 RMS(Int)= 0.0020840265 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003964 +Previously predicted energy change .... -0.000013406 +Actually observed energy change .... -0.000017269 +Ratio of predicted to observed change .... 1.288111074 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000172686 0.0000050000 NO + RMS gradient 0.0000880526 0.0001000000 YES + MAX gradient 0.0005027750 0.0003000000 NO + RMS step 0.0020849914 0.0020000000 NO + MAX step 0.0060430728 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.10 + Max(Dihed) 0.35 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) 1.3443 -0.000060 0.0002 1.3445 + 2. B(C 2,C 1) 1.5089 -0.000127 0.0004 1.5093 + 3. B(C 3,C 2) 1.5489 0.000040 0.0001 1.5490 + 4. B(C 4,C 3) 1.5027 -0.000098 0.0003 1.5030 + 5. B(C 5,C 4) 1.3466 -0.000070 0.0003 1.3469 + 6. B(C 6,C 5) 1.5028 -0.000153 0.0005 1.5033 + 7. B(C 7,C 2) 1.5451 -0.000503 0.0007 1.5458 + 8. B(C 7,C 6) 1.5502 0.000146 -0.0000 1.5502 + 9. B(C 8,C 7) 1.5078 -0.000031 0.0002 1.5080 + 10. B(C 9,C 8) 1.3438 0.000011 -0.0000 1.3437 + 11. B(H 10,C 0) 1.1013 -0.000007 -0.0000 1.1013 + 12. B(H 11,C 0) 1.1001 0.000002 0.0001 1.1002 + 13. B(H 12,C 1) 1.1067 0.000015 -0.0001 1.1066 + 14. B(H 13,C 2) 1.1170 0.000019 -0.0001 1.1169 + 15. B(H 14,C 3) 1.1124 -0.000015 -0.0000 1.1123 + 16. B(H 15,C 3) 1.1153 -0.000013 0.0000 1.1154 + 17. B(H 16,C 4) 1.1035 0.000026 -0.0000 1.1035 + 18. B(H 17,C 5) 1.1034 -0.000011 0.0000 1.1035 + 19. B(H 18,C 6) 1.1113 -0.000011 0.0001 1.1114 + 20. B(H 19,C 6) 1.1163 0.000010 -0.0000 1.1163 + 21. B(H 20,C 7) 1.1137 -0.000001 -0.0001 1.1137 + 22. B(H 21,C 8) 1.1069 -0.000013 0.0001 1.1069 + 23. B(H 22,C 9) 1.1036 -0.000009 0.0001 1.1037 + 24. B(H 23,C 9) 1.1010 -0.000001 0.0001 1.1011 + 25. A(C 1,C 0,H 11) 122.39 -0.000040 0.03 122.42 + 26. A(H 10,C 0,H 11) 116.89 0.000058 -0.05 116.84 + 27. A(C 1,C 0,H 10) 120.71 -0.000017 0.02 120.73 + 28. A(C 0,C 1,H 12) 118.14 -0.000018 -0.01 118.12 + 29. A(C 2,C 1,H 12) 113.82 -0.000159 0.07 113.90 + 30. A(C 0,C 1,C 2) 127.96 0.000177 -0.06 127.90 + 31. A(C 3,C 2,H 13) 106.64 0.000049 -0.05 106.59 + 32. A(C 1,C 2,C 3) 108.72 -0.000082 0.06 108.78 + 33. A(C 1,C 2,H 13) 107.30 0.000026 0.01 107.32 + 34. A(C 7,C 2,H 13) 106.58 -0.000075 0.05 106.63 + 35. A(C 3,C 2,C 7) 110.73 0.000049 -0.07 110.66 + 36. A(C 1,C 2,C 7) 116.37 0.000037 -0.01 116.37 + 37. A(C 2,C 3,C 4) 113.44 -0.000130 -0.02 113.42 + 38. A(C 2,C 3,H 15) 109.00 -0.000022 0.01 109.00 + 39. A(C 4,C 3,H 15) 109.76 -0.000023 0.02 109.78 + 40. A(C 4,C 3,H 14) 110.00 0.000078 -0.01 110.00 + 41. A(C 2,C 3,H 14) 109.43 0.000029 0.01 109.44 + 42. A(H 14,C 3,H 15) 104.85 0.000084 -0.01 104.84 + 43. A(C 5,C 4,H 16) 119.74 0.000008 -0.01 119.72 + 44. A(C 3,C 4,H 16) 117.31 -0.000222 0.06 117.38 + 45. A(C 3,C 4,C 5) 122.95 0.000215 -0.05 122.90 + 46. A(C 4,C 5,H 17) 119.73 0.000157 -0.03 119.69 + 47. A(C 4,C 5,C 6) 122.98 -0.000168 0.05 123.03 + 48. A(C 6,C 5,H 17) 117.29 0.000011 -0.01 117.28 + 49. A(C 7,C 6,H 18) 108.79 0.000005 -0.04 108.75 + 50. A(C 5,C 6,H 18) 110.38 0.000017 0.00 110.38 + 51. A(H 18,C 6,H 19) 104.54 0.000056 0.02 104.55 + 52. A(C 5,C 6,C 7) 113.84 -0.000001 -0.01 113.83 + 53. A(C 7,C 6,H 19) 109.21 -0.000227 0.10 109.31 + 54. A(C 5,C 6,H 19) 109.67 0.000151 -0.06 109.61 + 55. A(C 6,C 7,C 8) 108.73 0.000054 0.01 108.74 + 56. A(C 2,C 7,C 8) 113.19 -0.000164 0.08 113.27 + 57. A(C 2,C 7,C 6) 109.75 0.000069 -0.00 109.75 + 58. A(C 8,C 7,H 20) 109.00 0.000141 -0.07 108.93 + 59. A(C 6,C 7,H 20) 107.61 -0.000178 0.01 107.62 + 60. A(C 2,C 7,H 20) 108.41 0.000076 -0.04 108.37 + 61. A(C 7,C 8,C 9) 125.49 0.000058 -0.02 125.47 + 62. A(C 9,C 8,H 21) 119.07 -0.000018 0.01 119.08 + 63. A(C 7,C 8,H 21) 115.36 -0.000040 0.00 115.36 + 64. A(H 22,C 9,H 23) 116.96 -0.000036 0.04 117.00 + 65. A(C 8,C 9,H 23) 121.72 -0.000016 -0.01 121.71 + 66. A(C 8,C 9,H 22) 121.32 0.000052 -0.03 121.29 + 67. D(C 2,C 1,C 0,H 10) -177.10 0.000019 -0.02 -177.12 + 68. D(C 2,C 1,C 0,H 11) 3.91 0.000013 -0.01 3.91 + 69. D(H 12,C 1,C 0,H 11) -179.66 0.000012 -0.02 -179.69 + 70. D(H 12,C 1,C 0,H 10) -0.68 0.000018 -0.04 -0.71 + 71. D(C 3,C 2,C 1,H 12) -64.80 0.000044 -0.30 -65.11 + 72. D(C 3,C 2,C 1,C 0) 111.75 0.000046 -0.32 111.42 + 73. D(H 13,C 2,C 1,C 0) -133.28 0.000075 -0.35 -133.63 + 74. D(C 7,C 2,C 1,H 12) 169.38 0.000019 -0.25 169.13 + 75. D(C 7,C 2,C 1,C 0) -14.07 0.000022 -0.27 -14.34 + 76. D(H 14,C 3,C 2,C 7) -167.24 0.000037 -0.24 -167.48 + 77. D(H 14,C 3,C 2,C 1) 63.73 0.000015 -0.23 63.50 + 78. D(C 4,C 3,C 2,H 13) 71.57 0.000031 -0.26 71.32 + 79. D(C 4,C 3,C 2,C 7) -43.99 0.000067 -0.26 -44.24 + 80. D(H 14,C 3,C 2,H 13) -51.68 0.000000 -0.24 -51.92 + 81. D(C 4,C 3,C 2,C 1) -173.02 0.000046 -0.24 -173.26 + 82. D(H 16,C 4,C 3,H 14) -43.29 -0.000049 0.21 -43.08 + 83. D(H 16,C 4,C 3,C 2) -166.22 -0.000052 0.21 -166.01 + 84. D(C 5,C 4,C 3,H 15) -108.25 0.000051 0.21 -108.04 + 85. D(C 5,C 4,C 3,H 14) 136.87 -0.000081 0.22 137.09 + 86. D(C 5,C 4,C 3,C 2) 13.94 -0.000084 0.22 14.16 + 87. D(H 17,C 5,C 4,H 16) 1.28 -0.000049 0.04 1.32 + 88. D(C 6,C 5,C 4,H 16) -178.54 -0.000042 0.02 -178.52 + 89. D(H 17,C 5,C 4,C 3) -178.88 -0.000017 0.04 -178.85 + 90. D(C 6,C 5,C 4,C 3) 1.30 -0.000010 0.01 1.31 + 91. D(H 19,C 6,C 5,C 4) -108.23 0.000169 -0.25 -108.47 + 92. D(H 18,C 6,C 5,H 17) -42.70 0.000012 -0.24 -42.94 + 93. D(H 18,C 6,C 5,C 4) 137.12 0.000005 -0.22 136.90 + 94. D(C 7,C 6,C 5,H 17) -165.36 -0.000007 -0.20 -165.56 + 95. D(C 7,C 6,C 5,C 4) 14.46 -0.000014 -0.17 14.29 + 96. D(C 6,C 7,C 2,C 3) 58.90 -0.000006 0.12 59.01 + 97. D(C 6,C 7,C 2,C 1) -176.30 -0.000047 0.13 -176.18 + 98. D(C 8,C 7,C 6,H 19) -45.37 0.000115 -0.03 -45.40 + 99. D(C 8,C 7,C 6,H 18) 68.16 0.000065 0.03 68.19 + 100. D(C 2,C 7,C 6,H 19) 78.93 -0.000009 0.08 79.01 + 101. D(C 2,C 7,C 6,H 18) -167.54 -0.000059 0.13 -167.40 + 102. D(C 2,C 7,C 6,C 5) -44.01 -0.000034 0.11 -43.90 + 103. D(C 8,C 7,C 2,H 13) 64.97 -0.000040 0.25 65.22 + 104. D(C 8,C 7,C 6,C 5) -168.31 0.000090 -0.00 -168.31 + 105. D(C 8,C 7,C 2,C 3) -179.43 0.000001 0.18 -179.25 + 106. D(C 8,C 7,C 2,C 1) -54.63 -0.000041 0.19 -54.44 + 107. D(C 6,C 7,C 2,H 13) -56.70 -0.000046 0.18 -56.52 + 108. D(H 21,C 8,C 7,C 6) 79.47 0.000036 0.10 79.56 + 109. D(H 21,C 8,C 7,C 2) -42.77 0.000019 0.03 -42.74 + 110. D(C 9,C 8,C 7,H 20) 19.97 -0.000072 0.11 20.08 + 111. D(C 9,C 8,C 7,C 6) -97.07 0.000033 0.14 -96.94 + 112. D(C 9,C 8,C 7,C 2) 140.69 0.000017 0.07 140.76 + 113. D(H 23,C 9,C 8,H 21) 0.38 0.000008 -0.01 0.37 + 114. D(H 23,C 9,C 8,C 7) 176.80 0.000010 -0.05 176.75 + 115. D(H 22,C 9,C 8,H 21) 179.97 0.000006 -0.01 179.96 + 116. D(H 22,C 9,C 8,C 7) -3.61 0.000009 -0.05 -3.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.329 %) +Internal coordinates : 0.000 s ( 0.391 %) +B/P matrices and projection : 0.001 s (17.208 %) +Hessian update/contruction : 0.000 s ( 4.790 %) +Making the step : 0.001 s (14.124 %) +Converting the step to Cartesian: 0.000 s ( 1.275 %) +Storing new data : 0.000 s ( 0.391 %) +Checking convergence : 0.000 s ( 0.473 %) +Final printing : 0.003 s (60.979 %) +Total time : 0.005 s + +Time for energy+gradient : 4.861 s +Time for complete geometry iter : 5.480 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.625313 0.801155 -0.178484 + C 1.985540 -0.196297 0.456771 + C 0.533424 -0.590401 0.337743 + C 0.446503 -1.966657 -0.367805 + C -0.961031 -2.387261 -0.685466 + C -2.005683 -1.538146 -0.642196 + C -1.863582 -0.081192 -0.300278 + C -0.401862 0.433012 -0.345890 + C -0.349758 1.801775 0.284826 + C -0.382534 2.968741 -0.380567 + H 3.706551 0.955928 -0.037775 + H 2.104956 1.506659 -0.843268 + H 2.578212 -0.861581 1.113059 + H 0.143022 -0.737982 1.373691 + H 0.940778 -2.738027 0.263046 + H 1.051084 -1.933368 -1.304493 + H -1.124315 -3.441677 -0.966877 + H -3.020586 -1.908187 -0.867273 + H -2.482039 0.539039 -0.984359 + H -2.290343 0.108943 0.713529 + H -0.107377 0.517057 -1.416612 + H -0.339814 1.813665 1.391652 + H -0.392697 2.999438 -1.483743 + H -0.393760 3.935362 0.146565 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.961122 1.513964 -0.337286 + 1 C 6.0000 0 12.011 3.752128 -0.370947 0.863171 + 2 C 6.0000 0 12.011 1.008026 -1.115696 0.638241 + 3 C 6.0000 0 12.011 0.843768 -3.716443 -0.695051 + 4 C 6.0000 0 12.011 -1.816086 -4.511270 -1.295343 + 5 C 6.0000 0 12.011 -3.790192 -2.906674 -1.213575 + 6 C 6.0000 0 12.011 -3.521660 -0.153430 -0.567444 + 7 C 6.0000 0 12.011 -0.759409 0.818273 -0.653638 + 8 C 6.0000 0 12.011 -0.660947 3.404862 0.538244 + 9 C 6.0000 0 12.011 -0.722885 5.610108 -0.719167 + 10 H 1.0000 0 1.008 7.004366 1.806442 -0.071385 + 11 H 1.0000 0 1.008 3.977791 2.847173 -1.593545 + 12 H 1.0000 0 1.008 4.872115 -1.628152 2.103377 + 13 H 1.0000 0 1.008 0.270273 -1.394584 2.595900 + 14 H 1.0000 0 1.008 1.777813 -5.174120 0.497086 + 15 H 1.0000 0 1.008 1.986261 -3.653535 -2.465134 + 16 H 1.0000 0 1.008 -2.124648 -6.503826 -1.827134 + 17 H 1.0000 0 1.008 -5.708081 -3.605951 -1.638909 + 18 H 1.0000 0 1.008 -4.690374 1.018636 -1.860170 + 19 H 1.0000 0 1.008 -4.328122 0.205873 1.348375 + 20 H 1.0000 0 1.008 -0.202914 0.977096 -2.677009 + 21 H 1.0000 0 1.008 -0.642156 3.427331 2.629841 + 22 H 1.0000 0 1.008 -0.742090 5.668116 -2.803868 + 23 H 1.0000 0 1.008 -0.744099 7.436756 0.276967 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344532367260 0.00000000 0.00000000 + C 2 1 0 1.509346512006 127.89647200 0.00000000 + C 3 2 1 1.549010532312 108.77754289 111.42411239 + C 4 3 2 1.502986831595 113.41910525 186.73798192 + C 5 4 3 1.346910149331 122.89663914 14.15548957 + C 6 5 4 1.503268176182 123.02374044 1.31269745 + C 3 2 1 1.545796888113 116.36675826 345.65881160 + C 8 3 2 1.507989468284 113.26960124 305.56067014 + C 9 8 3 1.343737960332 125.47274245 140.76234726 + H 1 2 3 1.101285576442 120.73468548 182.88051638 + H 1 2 3 1.100201317682 122.42194222 3.90606145 + H 2 1 3 1.106606738994 118.12275037 176.40496443 + H 3 2 1 1.116863138203 107.31673873 226.37457154 + H 4 3 2 1.112336676571 109.44311412 63.50327669 + H 4 3 2 1.115351916459 109.00108705 309.37244836 + H 5 4 3 1.103469938584 117.37944154 193.99079993 + H 6 5 4 1.103457612668 119.69529031 181.15050365 + H 7 6 5 1.111369618501 110.38206600 136.89697521 + H 7 6 5 1.116280519128 109.60373472 251.53082190 + H 8 3 2 1.113656097064 108.37125627 66.55848543 + H 9 8 3 1.106934249340 115.35776927 317.26326676 + H 10 9 8 1.103650180237 121.28850078 356.33816171 + H 10 9 8 1.101067254449 121.70785523 176.74700978 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540797952315 0.00000000 0.00000000 + C 2 1 0 2.852251548881 127.89647200 0.00000000 + C 3 2 1 2.927205684630 108.77754289 111.42411239 + C 4 3 2 2.840233494604 113.41910525 186.73798192 + C 5 4 3 2.545291309235 122.89663914 14.15548957 + C 6 5 4 2.840765158824 123.02374044 1.31269745 + C 3 2 1 2.921132777202 116.36675826 345.65881160 + C 8 3 2 2.849687107895 113.26960124 305.56067014 + C 9 8 3 2.539296740781 125.47274245 140.76234726 + H 1 2 3 2.081128134714 120.73468548 182.88051638 + H 1 2 3 2.079079182598 122.42194222 3.90606145 + H 2 1 3 2.091183674650 118.12275037 176.40496443 + H 3 2 1 2.110565460276 107.31673873 226.37457154 + H 4 3 2 2.102011687435 109.44311412 63.50327669 + H 4 3 2 2.107709665051 109.00108705 309.37244836 + H 5 4 3 2.085255980939 117.37944154 193.99079993 + H 6 5 4 2.085232688332 119.69529031 181.15050365 + H 7 6 5 2.100184212528 110.38206600 136.89697521 + H 7 6 5 2.109464469783 109.60373472 251.53082190 + H 8 3 2 2.104505030822 108.37125627 66.55848543 + H 9 8 3 2.091802579509 115.35776927 317.26326676 + H 10 9 8 2.085596588301 121.28850078 356.33816171 + H 10 9 8 2.080715565937 121.70785523 176.74700978 + + + + ************************************************************ + * 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 ... 4872 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12264 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 310 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 = 9.85 + MB left = 4086.15 + 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= 510.556270775460 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.583e-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 ... 104493 +Total number of batches ... 1642 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6142297047564398 0.00e+00 1.71e-04 9.57e-04 1.19e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6142454495956144 -1.57e-05 8.10e-05 3.96e-04 1.18e-04 0.1 + 3 -388.6142469673817459 -1.52e-06 3.08e-05 3.42e-04 5.22e-05 0.1 + 4 -388.6142467117867909 2.56e-07 2.19e-05 2.65e-04 1.33e-04 0.1 + 5 -388.6142470250493943 -3.13e-07 8.71e-06 4.87e-05 1.02e-05 0.1 + 6 -388.6142470184142894 6.64e-09 5.36e-06 3.44e-05 1.15e-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 : -388.61424703363514 Eh -10574.73127 eV + +Components: +Nuclear Repulsion : 510.55627077546035 Eh 13892.94243 eV +Electronic Energy : -899.17051780909549 Eh -24467.67370 eV +One Electron Energy: -1535.33192609601133 Eh -41778.50569 eV +Two Electron Energy: 636.16140828691584 Eh 17310.83199 eV + +Virial components: +Potential Energy : -772.46402090504262 Eh -21019.81464 eV +Kinetic Energy : 383.84977387140748 Eh 10445.08336 eV +Virial Ratio : 2.01241233807220 + +DFT components: +N(Alpha) : 37.000028699786 electrons +N(Beta) : 37.000028699786 electrons +N(Total) : 74.000057399572 electrons +E(X) : -56.308671830472 Eh +E(C) : -2.428923400428 Eh +E(XC) : -58.737595230900 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6351e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4388e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3613e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0023e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1508e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9969e-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: 14.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025376608 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639623642071 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000692713 0.000148704 -0.000042858 + 2 C : 0.000579334 -0.000082842 0.000194624 + 3 C : 0.000172112 -0.000182269 0.000172496 + 4 C : 0.000158432 -0.000485363 -0.000056109 + 5 C : -0.000170056 -0.000502144 -0.000137717 + 6 C : -0.000461340 -0.000275546 -0.000121049 + 7 C : -0.000505574 0.000019420 -0.000017569 + 8 C : -0.000153148 0.000144059 -0.000045135 + 9 C : -0.000174123 0.000534343 0.000141733 + 10 C : -0.000131998 0.000651146 -0.000080040 + 11 H : 0.000117013 0.000029916 -0.000004571 + 12 H : 0.000172940 0.000041943 -0.000026543 + 13 H : 0.000127977 -0.000011632 0.000063770 + 14 H : 0.000042867 -0.000050766 0.000104695 + 15 H : 0.000044559 -0.000140312 0.000014803 + 16 H : 0.000050155 -0.000136237 -0.000067405 + 17 H : -0.000033458 -0.000117245 -0.000035292 + 18 H : -0.000110659 -0.000057626 -0.000028083 + 19 H : -0.000149362 0.000006089 -0.000047125 + 20 H : -0.000149375 0.000004098 0.000039785 + 21 H : -0.000036921 0.000060961 -0.000069416 + 22 H : -0.000046021 0.000144832 0.000093080 + 23 H : -0.000020636 0.000147926 -0.000049801 + 24 H : -0.000015431 0.000108546 0.000003729 + +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 ... 0.0017944916 +RMS gradient ... 0.0002114829 +MAX gradient ... 0.0006927131 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000159598 0.000105176 0.000028678 + 2 C : 0.000018710 -0.000131285 0.000009859 + 3 C : -0.000222177 0.000251941 0.000019112 + 4 C : 0.000134687 -0.000380202 0.000044746 + 5 C : 0.000100807 0.000065006 0.000015502 + 6 C : -0.000187035 -0.000086729 -0.000048697 + 7 C : -0.000356773 -0.000009587 -0.000056013 + 8 C : 0.000359866 -0.000143452 0.000064779 + 9 C : -0.000013128 0.000127456 -0.000007128 + 10 C : -0.000008834 -0.000004696 -0.000009457 + 11 H : -0.000022508 0.000005781 -0.000021349 + 12 H : -0.000001767 0.000050083 -0.000039674 + 13 H : -0.000007595 0.000002887 -0.000035891 + 14 H : 0.000021193 0.000003331 -0.000021793 + 15 H : -0.000052738 0.000039151 0.000050405 + 16 H : -0.000029622 0.000040832 -0.000023452 + 17 H : 0.000048493 -0.000025794 -0.000021194 + 18 H : -0.000002698 0.000039711 -0.000008594 + 19 H : 0.000053397 0.000043339 -0.000033680 + 20 H : 0.000085417 0.000031502 0.000032298 + 21 H : -0.000109859 0.000000187 0.000005580 + 22 H : 0.000028303 -0.000030540 0.000034775 + 23 H : 0.000006351 -0.000019495 -0.000028153 + 24 H : -0.000002088 0.000025399 0.000049339 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001032209 -0.0000183335 -0.0002765994 + +Norm of the Cartesian gradient ... 0.0008665292 +RMS gradient ... 0.0001021214 +MAX gradient ... 0.0003802023 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.726 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.031 sec ( 4.2%) +RI-J Coulomb gradient .... 0.147 sec ( 20.2%) +XC gradient .... 0.514 sec ( 70.8%) + +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 .... -388.639623642 Eh +Current gradient norm .... 0.000866529 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 .... 0.999840727 +Lowest eigenvalues of augmented Hessian: + -0.000003427 0.004435154 0.009644168 0.017320602 0.017797034 +Length of the computed step .... 0.017849973 +The final length of the internal step .... 0.017849973 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0016573284 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0031861553 RMS(Int)= 0.0016568017 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001714 +Previously predicted energy change .... -0.000003964 +Actually observed energy change .... -0.000005311 +Ratio of predicted to observed change .... 1.339754923 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000053114 0.0000050000 NO + RMS gradient 0.0000566268 0.0001000000 YES + MAX gradient 0.0002056691 0.0003000000 YES + RMS step 0.0016573284 0.0020000000 YES + MAX step 0.0050378951 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.07 + Max(Dihed) 0.29 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) 1.3445 0.000204 -0.0000 1.3445 + 2. B(C 2,C 1) 1.5093 0.000146 0.0000 1.5094 + 3. B(C 3,C 2) 1.5490 0.000154 -0.0003 1.5488 + 4. B(C 4,C 3) 1.5030 0.000023 0.0001 1.5031 + 5. B(C 5,C 4) 1.3469 0.000197 0.0000 1.3469 + 6. B(C 6,C 5) 1.5033 0.000119 0.0001 1.5034 + 7. B(C 7,C 2) 1.5458 -0.000105 0.0005 1.5463 + 8. B(C 7,C 6) 1.5502 0.000206 -0.0004 1.5498 + 9. B(C 8,C 7) 1.5080 0.000107 -0.0000 1.5080 + 10. B(C 9,C 8) 1.3437 -0.000008 -0.0000 1.3437 + 11. B(H 10,C 0) 1.1013 -0.000024 0.0000 1.1013 + 12. B(H 11,C 0) 1.1002 0.000059 -0.0000 1.1002 + 13. B(H 12,C 1) 1.1066 -0.000028 -0.0000 1.1066 + 14. B(H 13,C 2) 1.1169 -0.000029 -0.0000 1.1168 + 15. B(H 14,C 3) 1.1123 -0.000022 0.0000 1.1124 + 16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154 + 17. B(H 16,C 4) 1.1035 0.000023 -0.0001 1.1034 + 18. B(H 17,C 5) 1.1035 -0.000010 0.0000 1.1035 + 19. B(H 18,C 6) 1.1114 0.000014 0.0000 1.1114 + 20. B(H 19,C 6) 1.1163 0.000002 -0.0000 1.1163 + 21. B(H 20,C 7) 1.1137 -0.000035 0.0000 1.1137 + 22. B(H 21,C 8) 1.1069 0.000036 -0.0000 1.1069 + 23. B(H 22,C 9) 1.1037 0.000026 -0.0000 1.1036 + 24. B(H 23,C 9) 1.1011 0.000047 -0.0000 1.1010 + 25. A(C 1,C 0,H 11) 122.42 0.000025 0.00 122.43 + 26. A(H 10,C 0,H 11) 116.84 -0.000035 -0.01 116.82 + 27. A(C 1,C 0,H 10) 120.73 0.000010 0.01 120.74 + 28. A(C 0,C 1,H 12) 118.12 -0.000054 0.01 118.13 + 29. A(C 2,C 1,H 12) 113.89 -0.000047 0.04 113.93 + 30. A(C 0,C 1,C 2) 127.90 0.000101 -0.05 127.85 + 31. A(C 3,C 2,H 13) 106.59 -0.000024 -0.01 106.58 + 32. A(C 1,C 2,C 3) 108.78 -0.000035 0.04 108.82 + 33. A(C 1,C 2,H 13) 107.32 0.000015 0.01 107.33 + 34. A(C 7,C 2,H 13) 106.63 -0.000017 0.03 106.66 + 35. A(C 3,C 2,C 7) 110.66 0.000044 -0.06 110.60 + 36. A(C 1,C 2,C 7) 116.37 0.000014 -0.01 116.36 + 37. A(C 2,C 3,C 4) 113.42 -0.000037 -0.01 113.41 + 38. A(C 2,C 3,H 15) 109.00 -0.000021 0.02 109.02 + 39. A(C 4,C 3,H 15) 109.78 -0.000033 0.02 109.80 + 40. A(C 4,C 3,H 14) 110.00 0.000035 -0.01 109.98 + 41. A(C 2,C 3,H 14) 109.44 0.000005 0.01 109.46 + 42. A(H 14,C 3,H 15) 104.84 0.000059 -0.03 104.81 + 43. A(C 5,C 4,H 16) 119.72 0.000015 -0.00 119.72 + 44. A(C 3,C 4,H 16) 117.38 -0.000096 0.05 117.43 + 45. A(C 3,C 4,C 5) 122.90 0.000081 -0.05 122.85 + 46. A(C 4,C 5,H 17) 119.70 0.000070 -0.03 119.67 + 47. A(C 4,C 5,C 6) 123.02 -0.000072 0.03 123.05 + 48. A(C 6,C 5,H 17) 117.28 0.000001 -0.00 117.28 + 49. A(C 7,C 6,H 18) 108.75 -0.000043 0.01 108.76 + 50. A(C 5,C 6,H 18) 110.38 0.000062 -0.02 110.37 + 51. A(H 18,C 6,H 19) 104.55 0.000043 -0.02 104.53 + 52. A(C 5,C 6,C 7) 113.82 -0.000030 0.01 113.84 + 53. A(C 7,C 6,H 19) 109.31 -0.000081 0.07 109.38 + 54. A(C 5,C 6,H 19) 109.60 0.000053 -0.05 109.55 + 55. A(C 6,C 7,C 8) 108.74 -0.000003 0.02 108.76 + 56. A(C 2,C 7,C 8) 113.27 -0.000056 0.05 113.32 + 57. A(C 2,C 7,C 6) 109.75 0.000059 -0.02 109.73 + 58. A(C 8,C 7,H 20) 108.93 0.000022 -0.04 108.90 + 59. A(C 6,C 7,H 20) 107.62 -0.000105 0.04 107.66 + 60. A(C 2,C 7,H 20) 108.37 0.000079 -0.05 108.32 + 61. A(C 7,C 8,C 9) 125.47 0.000067 -0.02 125.45 + 62. A(C 9,C 8,H 21) 119.08 -0.000001 0.00 119.08 + 63. A(C 7,C 8,H 21) 115.36 -0.000066 0.01 115.37 + 64. A(H 22,C 9,H 23) 117.00 0.000037 0.00 117.01 + 65. A(C 8,C 9,H 23) 121.71 -0.000033 0.01 121.71 + 66. A(C 8,C 9,H 22) 121.29 -0.000004 -0.01 121.28 + 67. D(C 2,C 1,C 0,H 10) -177.12 0.000002 -0.01 -177.13 + 68. D(C 2,C 1,C 0,H 11) 3.91 -0.000002 0.00 3.91 + 69. D(H 12,C 1,C 0,H 11) -179.69 0.000005 -0.02 -179.71 + 70. D(H 12,C 1,C 0,H 10) -0.71 0.000010 -0.03 -0.74 + 71. D(C 3,C 2,C 1,H 12) -65.11 0.000050 -0.27 -65.38 + 72. D(C 3,C 2,C 1,C 0) 111.42 0.000057 -0.29 111.14 + 73. D(H 13,C 2,C 1,C 0) -133.63 0.000019 -0.27 -133.90 + 74. D(C 7,C 2,C 1,H 12) 169.13 0.000011 -0.22 168.91 + 75. D(C 7,C 2,C 1,C 0) -14.34 0.000018 -0.24 -14.58 + 76. D(H 14,C 3,C 2,C 7) -167.48 0.000028 -0.21 -167.69 + 77. D(H 14,C 3,C 2,C 1) 63.50 0.000005 -0.19 63.32 + 78. D(C 4,C 3,C 2,H 13) 71.31 0.000040 -0.22 71.09 + 79. D(C 4,C 3,C 2,C 7) -44.25 0.000051 -0.22 -44.47 + 80. D(H 14,C 3,C 2,H 13) -51.92 0.000017 -0.21 -52.13 + 81. D(C 4,C 3,C 2,C 1) -173.26 0.000027 -0.20 -173.46 + 82. D(H 16,C 4,C 3,H 14) -43.08 -0.000039 0.19 -42.89 + 83. D(H 16,C 4,C 3,C 2) -166.01 -0.000045 0.19 -165.82 + 84. D(C 5,C 4,C 3,H 15) -108.04 0.000037 0.15 -107.89 + 85. D(C 5,C 4,C 3,H 14) 137.09 -0.000035 0.18 137.27 + 86. D(C 5,C 4,C 3,C 2) 14.16 -0.000041 0.18 14.33 + 87. D(H 17,C 5,C 4,H 16) 1.32 -0.000024 0.02 1.34 + 88. D(C 6,C 5,C 4,H 16) -178.52 -0.000015 0.01 -178.51 + 89. D(H 17,C 5,C 4,C 3) -178.85 -0.000029 0.03 -178.82 + 90. D(C 6,C 5,C 4,C 3) 1.31 -0.000020 0.02 1.33 + 91. D(H 19,C 6,C 5,C 4) -108.47 0.000081 -0.20 -108.66 + 92. D(H 18,C 6,C 5,H 17) -42.94 -0.000027 -0.14 -43.08 + 93. D(H 18,C 6,C 5,C 4) 136.90 -0.000036 -0.13 136.77 + 94. D(C 7,C 6,C 5,H 17) -165.56 0.000003 -0.15 -165.71 + 95. D(C 7,C 6,C 5,C 4) 14.28 -0.000006 -0.14 14.15 + 96. D(C 6,C 7,C 2,C 3) 59.01 -0.000021 0.10 59.11 + 97. D(C 6,C 7,C 2,C 1) -176.18 -0.000020 0.10 -176.08 + 98. D(C 8,C 7,C 6,H 19) -45.40 0.000026 0.01 -45.39 + 99. D(C 8,C 7,C 6,H 18) 68.19 0.000013 0.02 68.21 + 100. D(C 2,C 7,C 6,H 19) 79.01 -0.000007 0.07 79.08 + 101. D(C 2,C 7,C 6,H 18) -167.40 -0.000021 0.08 -167.32 + 102. D(C 2,C 7,C 6,C 5) -43.90 0.000006 0.07 -43.83 + 103. D(C 8,C 7,C 2,H 13) 65.22 -0.000005 0.16 65.38 + 104. D(C 8,C 7,C 6,C 5) -168.31 0.000040 0.02 -168.29 + 105. D(C 8,C 7,C 2,C 3) -179.25 -0.000020 0.14 -179.11 + 106. D(C 8,C 7,C 2,C 1) -54.44 -0.000020 0.14 -54.30 + 107. D(C 6,C 7,C 2,H 13) -56.52 -0.000005 0.12 -56.40 + 108. D(H 21,C 8,C 7,C 6) 79.56 0.000047 -0.05 79.51 + 109. D(H 21,C 8,C 7,C 2) -42.74 0.000011 -0.07 -42.81 + 110. D(C 9,C 8,C 7,H 20) 20.08 -0.000058 0.01 20.09 + 111. D(C 9,C 8,C 7,C 6) -96.94 0.000058 -0.03 -96.97 + 112. D(C 9,C 8,C 7,C 2) 140.76 0.000022 -0.05 140.72 + 113. D(H 23,C 9,C 8,H 21) 0.37 0.000001 0.01 0.37 + 114. D(H 23,C 9,C 8,C 7) 176.75 -0.000012 -0.02 176.73 + 115. D(H 22,C 9,C 8,H 21) 179.96 0.000004 0.00 179.96 + 116. D(H 22,C 9,C 8,C 7) -3.66 -0.000009 -0.02 -3.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.346 %) +Internal coordinates : 0.000 s ( 0.407 %) +B/P matrices and projection : 0.001 s (16.429 %) +Hessian update/contruction : 0.000 s ( 4.662 %) +Making the step : 0.001 s (13.457 %) +Converting the step to Cartesian: 0.000 s ( 1.181 %) +Storing new data : 0.000 s ( 0.346 %) +Checking convergence : 0.000 s ( 0.407 %) +Final printing : 0.003 s (62.744 %) +Total time : 0.005 s + +Time for energy+gradient : 4.550 s +Time for complete geometry iter : 5.167 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.625059 0.800062 -0.177642 + C 1.985145 -0.196271 0.459192 + C 0.533356 -0.591103 0.338058 + C 0.446947 -1.965479 -0.370664 + C -0.960924 -2.387415 -0.685633 + C -2.005502 -1.538287 -0.640430 + C -1.863369 -0.080976 -0.299557 + C -0.402032 0.433229 -0.345223 + C -0.349732 1.802288 0.284779 + C -0.381822 2.968702 -0.381611 + H 3.705917 0.956366 -0.035568 + H 2.105240 1.503407 -0.845099 + H 2.577284 -0.859541 1.117958 + H 0.142019 -0.741182 1.373254 + H 0.943933 -2.737875 0.256855 + H 1.049375 -1.929254 -1.308644 + H -1.124843 -3.441881 -0.966279 + H -3.020777 -1.908938 -0.862947 + H -2.481899 0.538510 -0.984293 + H -2.291489 0.109221 0.713659 + H -0.106792 0.517284 -1.415748 + H -0.340730 1.815036 1.391597 + H -0.391089 2.998304 -1.484825 + H -0.393273 3.935795 0.144607 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.960642 1.511897 -0.335695 + 1 C 6.0000 0 12.011 3.751381 -0.370898 0.867748 + 2 C 6.0000 0 12.011 1.007898 -1.117023 0.638836 + 3 C 6.0000 0 12.011 0.844608 -3.714218 -0.700454 + 4 C 6.0000 0 12.011 -1.815883 -4.511560 -1.295658 + 5 C 6.0000 0 12.011 -3.789850 -2.906942 -1.210238 + 6 C 6.0000 0 12.011 -3.521256 -0.153023 -0.566080 + 7 C 6.0000 0 12.011 -0.759730 0.818684 -0.652377 + 8 C 6.0000 0 12.011 -0.660898 3.405831 0.538154 + 9 C 6.0000 0 12.011 -0.721540 5.610033 -0.721141 + 10 H 1.0000 0 1.008 7.003168 1.807271 -0.067213 + 11 H 1.0000 0 1.008 3.978327 2.841028 -1.597006 + 12 H 1.0000 0 1.008 4.870361 -1.624297 2.112634 + 13 H 1.0000 0 1.008 0.268377 -1.400632 2.595073 + 14 H 1.0000 0 1.008 1.783775 -5.173834 0.485386 + 15 H 1.0000 0 1.008 1.983030 -3.645762 -2.472980 + 16 H 1.0000 0 1.008 -2.125645 -6.504213 -1.826003 + 17 H 1.0000 0 1.008 -5.708442 -3.607371 -1.630733 + 18 H 1.0000 0 1.008 -4.690110 1.017637 -1.860044 + 19 H 1.0000 0 1.008 -4.330287 0.206398 1.348621 + 20 H 1.0000 0 1.008 -0.201808 0.977524 -2.675376 + 21 H 1.0000 0 1.008 -0.643886 3.429921 2.629738 + 22 H 1.0000 0 1.008 -0.739052 5.665973 -2.805913 + 23 H 1.0000 0 1.008 -0.743178 7.437575 0.273268 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344516790496 0.00000000 0.00000000 + C 2 1 0 1.509389708443 127.85101183 0.00000000 + C 3 2 1 1.548762023122 108.81530516 111.13583170 + C 4 3 2 1.503108551187 113.40624252 186.53833938 + C 5 4 3 1.346924145702 122.84680211 14.33387837 + C 6 5 4 1.503380537352 123.05129987 1.33069938 + C 3 2 1 1.546311460810 116.36010224 345.42177833 + C 8 3 2 1.507965910319 113.31752926 305.69715217 + C 9 8 3 1.343736159847 125.45489732 140.71615860 + H 1 2 3 1.101304132180 120.74218375 182.87156461 + H 1 2 3 1.100184560013 122.42675717 3.90821291 + H 2 1 3 1.106583722230 118.12898636 176.38660701 + H 3 2 1 1.116825722594 107.32509824 226.10209898 + H 4 3 2 1.112371538024 109.45763222 63.31551898 + H 4 3 2 1.115364381994 109.01850168 309.20097065 + H 5 4 3 1.103418158563 117.43192823 194.18089026 + H 6 5 4 1.103484723175 119.67075555 181.18134605 + H 7 6 5 1.111398789809 110.36519850 136.76905407 + H 7 6 5 1.116274835739 109.55488467 251.33582404 + H 8 3 2 1.113667369975 108.32404128 66.64614437 + H 9 8 3 1.106928576161 115.37105233 317.19104060 + H 10 9 8 1.103649828795 121.27931337 356.31469223 + H 10 9 8 1.101048312210 121.71304219 176.72822840 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540768516497 0.00000000 0.00000000 + C 2 1 0 2.852333178316 127.85101183 0.00000000 + C 3 2 1 2.926736070318 108.81530516 111.13583170 + C 4 3 2 2.840463511299 113.40624252 186.53833938 + C 5 4 3 2.545317758542 122.84680211 14.33387837 + C 6 5 4 2.840977490663 123.05129987 1.33069938 + C 3 2 1 2.922105178674 116.36010224 345.42177833 + C 8 3 2 2.849642589792 113.31752926 305.69715217 + C 9 8 3 2.539293338358 125.45489732 140.71615860 + H 1 2 3 2.081163199977 120.74218375 182.87156461 + H 1 2 3 2.079047515194 122.42675717 3.90821291 + H 2 1 3 2.091140179270 118.12898636 176.38660701 + H 3 2 1 2.110494755021 107.32509824 226.10209898 + H 4 3 2 2.102077566035 109.45763222 63.31551898 + H 4 3 2 2.107733221499 109.01850168 309.20097065 + H 5 4 3 2.085158130879 117.43192823 194.18089026 + H 6 5 4 2.085283919766 119.67075555 181.18134605 + H 7 6 5 2.100239338311 110.36519850 136.76905407 + H 7 6 5 2.109453729734 109.55488467 251.33582404 + H 8 3 2 2.104526333537 108.32404128 66.64614437 + H 9 8 3 2.091791858756 115.37105233 317.19104060 + H 10 9 8 2.085595924171 121.27931337 356.31469223 + H 10 9 8 2.080679770292 121.71304219 176.72822840 + + + + ************************************************************ + * 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 ... 4871 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12265 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 309 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 = 9.85 + MB left = 4086.15 + 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= 510.561682909406 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.590e-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 ... 104490 +Total number of batches ... 1642 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6142370252838987 0.00e+00 1.33e-04 8.13e-04 9.53e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6142475498207318 -1.05e-05 6.52e-05 3.45e-04 9.47e-05 0.1 + 3 -388.6142486302898646 -1.08e-06 9.12e-06 7.89e-05 7.40e-06 0.1 + 4 -388.6142486237616254 6.53e-09 4.62e-06 4.07e-05 1.57e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61424863908854 Eh -10574.73131 eV + +Components: +Nuclear Repulsion : 510.56168290940610 Eh 13893.08970 eV +Electronic Energy : -899.17593154849465 Eh -24467.82102 eV +One Electron Energy: -1535.34338667097040 Eh -41778.81755 eV +Two Electron Energy: 636.16745512247576 Eh 17310.99653 eV + +Virial components: +Potential Energy : -772.46372769360596 Eh -21019.80666 eV +Kinetic Energy : 383.84947905451742 Eh 10445.07534 eV +Virial Ratio : 2.01241311984142 + +DFT components: +N(Alpha) : 37.000029716211 electrons +N(Beta) : 37.000029716211 electrons +N(Total) : 74.000059432421 electrons +E(X) : -56.308611471681 Eh +E(C) : -2.428916505745 Eh +E(XC) : -58.737527977426 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.5282e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0654e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6198e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.4633e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5748e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0279e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025377314 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639625953000 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000692806 0.000148497 -0.000042563 + 2 C : 0.000579221 -0.000082851 0.000195399 + 3 C : 0.000172067 -0.000182480 0.000172397 + 4 C : 0.000158322 -0.000485149 -0.000057200 + 5 C : -0.000169939 -0.000502111 -0.000137771 + 6 C : -0.000461296 -0.000275614 -0.000120488 + 7 C : -0.000505689 0.000019399 -0.000017336 + 8 C : -0.000153115 0.000144061 -0.000045021 + 9 C : -0.000174238 0.000534703 0.000141555 + 10 C : -0.000131874 0.000651098 -0.000080403 + 11 H : 0.000117085 0.000029925 -0.000004476 + 12 H : 0.000173096 0.000041990 -0.000026557 + 13 H : 0.000127956 -0.000011608 0.000064106 + 14 H : 0.000042782 -0.000050969 0.000104590 + 15 H : 0.000044632 -0.000140330 0.000014422 + 16 H : 0.000050134 -0.000136238 -0.000067802 + 17 H : -0.000033495 -0.000117268 -0.000035268 + 18 H : -0.000110702 -0.000057676 -0.000027902 + 19 H : -0.000149405 0.000006124 -0.000047091 + 20 H : -0.000149398 0.000004109 0.000039847 + 21 H : -0.000036916 0.000061023 -0.000069247 + 22 H : -0.000046038 0.000144903 0.000093031 + 23 H : -0.000020611 0.000147951 -0.000049881 + 24 H : -0.000015385 0.000108510 0.000003660 + +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 ... 0.0017946426 +RMS gradient ... 0.0002115007 +MAX gradient ... 0.0006928058 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000088709 0.000083811 0.000004466 + 2 C : 0.000072870 -0.000136291 0.000084102 + 3 C : -0.000136108 0.000060538 0.000066054 + 4 C : 0.000078076 -0.000127602 0.000040646 + 5 C : 0.000070584 -0.000131992 -0.000010211 + 6 C : -0.000123977 -0.000044958 -0.000004200 + 7 C : -0.000164691 0.000144183 0.000023882 + 8 C : 0.000102332 -0.000072546 -0.000047021 + 9 C : 0.000007205 0.000155984 -0.000062171 + 10 C : -0.000023871 0.000009563 -0.000008680 + 11 H : -0.000018170 0.000018262 -0.000016148 + 12 H : 0.000014774 0.000042108 -0.000038642 + 13 H : 0.000010703 0.000011782 -0.000041358 + 14 H : 0.000033802 -0.000029966 -0.000022638 + 15 H : -0.000037107 0.000012843 0.000029524 + 16 H : -0.000022857 0.000001459 -0.000020879 + 17 H : 0.000009591 -0.000001808 -0.000025252 + 18 H : 0.000002606 0.000000953 -0.000002954 + 19 H : 0.000041969 0.000046438 -0.000021404 + 20 H : -0.000003381 -0.000027130 0.000000043 + 21 H : -0.000031514 0.000027499 0.000021542 + 22 H : 0.000022195 -0.000028669 0.000032791 + 23 H : 0.000012308 -0.000029831 -0.000025108 + 24 H : -0.000006049 0.000015371 0.000043616 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000902711 -0.0000138239 -0.0002733306 + +Norm of the Cartesian gradient ... 0.0005083390 +RMS gradient ... 0.0000599083 +MAX gradient ... 0.0001646909 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.745 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.047 sec ( 6.3%) +RI-J Coulomb gradient .... 0.146 sec ( 19.6%) +XC gradient .... 0.507 sec ( 68.1%) + +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 .... -388.639625953 Eh +Current gradient norm .... 0.000508339 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 .... 0.999908054 +Lowest eigenvalues of augmented Hessian: + -0.000001511 0.003857062 0.007546046 0.017213636 0.017912061 +Length of the computed step .... 0.013561586 +The final length of the internal step .... 0.013561586 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012591617 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0025160009 RMS(Int)= 0.0012589698 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000755 +Previously predicted energy change .... -0.000001714 +Actually observed energy change .... -0.000002311 +Ratio of predicted to observed change .... 1.348244356 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000023109 0.0000050000 YES + RMS gradient 0.0000434425 0.0001000000 YES + MAX gradient 0.0001770137 0.0003000000 YES + RMS step 0.0012591617 0.0020000000 YES + MAX step 0.0041752074 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.24 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3445 0.000176 -0.0001 1.3444 + 2. B(C 2,C 1) 1.5094 0.000168 -0.0001 1.5092 + 3. B(C 3,C 2) 1.5488 0.000102 -0.0003 1.5485 + 4. B(C 4,C 3) 1.5031 0.000049 0.0000 1.5031 + 5. B(C 5,C 4) 1.3469 0.000177 -0.0001 1.3468 + 6. B(C 6,C 5) 1.5034 0.000169 -0.0001 1.5033 + 7. B(C 7,C 2) 1.5463 0.000093 0.0002 1.5465 + 8. B(C 7,C 6) 1.5498 0.000114 -0.0003 1.5495 + 9. B(C 8,C 7) 1.5080 0.000104 -0.0001 1.5078 + 10. B(C 9,C 8) 1.3437 -0.000012 0.0000 1.3437 + 11. B(H 10,C 0) 1.1013 -0.000018 0.0000 1.1013 + 12. B(H 11,C 0) 1.1002 0.000045 -0.0001 1.1001 + 13. B(H 12,C 1) 1.1066 -0.000027 0.0000 1.1066 + 14. B(H 13,C 2) 1.1168 -0.000029 0.0000 1.1168 + 15. B(H 14,C 3) 1.1124 -0.000009 0.0000 1.1124 + 16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154 + 17. B(H 16,C 4) 1.1034 0.000007 -0.0000 1.1034 + 18. B(H 17,C 5) 1.1035 -0.000003 0.0000 1.1035 + 19. B(H 18,C 6) 1.1114 0.000015 0.0000 1.1114 + 20. B(H 19,C 6) 1.1163 -0.000003 0.0000 1.1163 + 21. B(H 20,C 7) 1.1137 -0.000027 0.0000 1.1137 + 22. B(H 21,C 8) 1.1069 0.000034 -0.0000 1.1069 + 23. B(H 22,C 9) 1.1036 0.000022 -0.0000 1.1036 + 24. B(H 23,C 9) 1.1010 0.000035 -0.0000 1.1010 + 25. A(C 1,C 0,H 11) 122.43 0.000035 -0.00 122.42 + 26. A(H 10,C 0,H 11) 116.82 -0.000046 0.00 116.83 + 27. A(C 1,C 0,H 10) 120.74 0.000011 0.00 120.74 + 28. A(C 0,C 1,H 12) 118.13 -0.000032 0.01 118.14 + 29. A(C 2,C 1,H 12) 113.93 0.000019 0.01 113.95 + 30. A(C 0,C 1,C 2) 127.85 0.000014 -0.02 127.83 + 31. A(C 3,C 2,H 13) 106.58 -0.000041 0.01 106.59 + 32. A(C 1,C 2,C 3) 108.82 0.000004 0.02 108.84 + 33. A(C 1,C 2,H 13) 107.33 0.000003 0.00 107.33 + 34. A(C 7,C 2,H 13) 106.66 0.000020 0.00 106.66 + 35. A(C 3,C 2,C 7) 110.60 0.000023 -0.04 110.57 + 36. A(C 1,C 2,C 7) 116.36 -0.000013 0.00 116.36 + 37. A(C 2,C 3,C 4) 113.41 0.000020 -0.01 113.39 + 38. A(C 2,C 3,H 15) 109.02 0.000007 0.01 109.03 + 39. A(C 4,C 3,H 15) 109.80 -0.000042 0.02 109.82 + 40. A(C 4,C 3,H 14) 109.98 0.000001 -0.00 109.98 + 41. A(C 2,C 3,H 14) 109.46 -0.000011 0.01 109.47 + 42. A(H 14,C 3,H 15) 104.81 0.000026 -0.02 104.79 + 43. A(C 5,C 4,H 16) 119.72 0.000016 -0.00 119.72 + 44. A(C 3,C 4,H 16) 117.43 -0.000005 0.03 117.46 + 45. A(C 3,C 4,C 5) 122.85 -0.000012 -0.03 122.82 + 46. A(C 4,C 5,H 17) 119.67 -0.000005 -0.01 119.66 + 47. A(C 4,C 5,C 6) 123.05 0.000003 0.01 123.06 + 48. A(C 6,C 5,H 17) 117.28 0.000002 -0.00 117.28 + 49. A(C 7,C 6,H 18) 108.76 -0.000043 0.02 108.79 + 50. A(C 5,C 6,H 18) 110.37 0.000054 -0.02 110.34 + 51. A(H 18,C 6,H 19) 104.53 0.000012 -0.02 104.50 + 52. A(C 5,C 6,C 7) 113.83 -0.000028 0.02 113.85 + 53. A(C 7,C 6,H 19) 109.38 0.000028 0.02 109.40 + 54. A(C 5,C 6,H 19) 109.55 -0.000020 -0.02 109.54 + 55. A(C 6,C 7,C 8) 108.76 -0.000023 0.01 108.77 + 56. A(C 2,C 7,C 8) 113.32 0.000014 0.02 113.33 + 57. A(C 2,C 7,C 6) 109.73 0.000024 -0.02 109.71 + 58. A(C 8,C 7,H 20) 108.90 -0.000040 -0.01 108.89 + 59. A(C 6,C 7,H 20) 107.66 -0.000016 0.03 107.69 + 60. A(C 2,C 7,H 20) 108.32 0.000040 -0.03 108.29 + 61. A(C 7,C 8,C 9) 125.45 0.000040 -0.01 125.44 + 62. A(C 9,C 8,H 21) 119.08 0.000011 -0.00 119.08 + 63. A(C 7,C 8,H 21) 115.37 -0.000051 0.02 115.39 + 64. A(H 22,C 9,H 23) 117.01 0.000044 -0.01 117.00 + 65. A(C 8,C 9,H 23) 121.71 -0.000025 0.01 121.72 + 66. A(C 8,C 9,H 22) 121.28 -0.000019 -0.00 121.28 + 67. D(C 2,C 1,C 0,H 10) -177.13 -0.000008 0.01 -177.12 + 68. D(C 2,C 1,C 0,H 11) 3.91 -0.000009 0.01 3.92 + 69. D(H 12,C 1,C 0,H 11) -179.71 -0.000000 -0.01 -179.71 + 70. D(H 12,C 1,C 0,H 10) -0.74 0.000001 -0.01 -0.75 + 71. D(C 3,C 2,C 1,H 12) -65.38 0.000039 -0.22 -65.60 + 72. D(C 3,C 2,C 1,C 0) 111.14 0.000045 -0.24 110.90 + 73. D(H 13,C 2,C 1,C 0) -133.90 0.000001 -0.21 -134.11 + 74. D(C 7,C 2,C 1,H 12) 168.91 0.000014 -0.19 168.72 + 75. D(C 7,C 2,C 1,C 0) -14.58 0.000020 -0.21 -14.79 + 76. D(H 14,C 3,C 2,C 7) -167.69 0.000012 -0.15 -167.84 + 77. D(H 14,C 3,C 2,C 1) 63.32 0.000008 -0.14 63.18 + 78. D(C 4,C 3,C 2,H 13) 71.09 0.000031 -0.16 70.93 + 79. D(C 4,C 3,C 2,C 7) -44.47 0.000020 -0.15 -44.62 + 80. D(H 14,C 3,C 2,H 13) -52.13 0.000024 -0.16 -52.29 + 81. D(C 4,C 3,C 2,C 1) -173.46 0.000016 -0.14 -173.60 + 82. D(H 16,C 4,C 3,H 14) -42.89 -0.000023 0.15 -42.74 + 83. D(H 16,C 4,C 3,C 2) -165.82 -0.000024 0.14 -165.68 + 84. D(C 5,C 4,C 3,H 15) -107.89 0.000006 0.10 -107.79 + 85. D(C 5,C 4,C 3,H 14) 137.27 -0.000001 0.12 137.39 + 86. D(C 5,C 4,C 3,C 2) 14.33 -0.000002 0.12 14.45 + 87. D(H 17,C 5,C 4,H 16) 1.34 -0.000001 -0.00 1.33 + 88. D(C 6,C 5,C 4,H 16) -178.51 0.000004 -0.01 -178.52 + 89. D(H 17,C 5,C 4,C 3) -178.82 -0.000023 0.02 -178.79 + 90. D(C 6,C 5,C 4,C 3) 1.33 -0.000018 0.02 1.35 + 91. D(H 19,C 6,C 5,C 4) -108.66 0.000002 -0.12 -108.78 + 92. D(H 18,C 6,C 5,H 17) -43.08 -0.000027 -0.07 -43.16 + 93. D(H 18,C 6,C 5,C 4) 136.77 -0.000032 -0.06 136.70 + 94. D(C 7,C 6,C 5,H 17) -165.71 0.000009 -0.10 -165.81 + 95. D(C 7,C 6,C 5,C 4) 14.15 0.000004 -0.09 14.06 + 96. D(C 6,C 7,C 2,C 3) 59.11 -0.000019 0.07 59.18 + 97. D(C 6,C 7,C 2,C 1) -176.08 -0.000004 0.07 -176.01 + 98. D(C 8,C 7,C 6,H 19) -45.39 -0.000021 0.03 -45.35 + 99. D(C 8,C 7,C 6,H 18) 68.21 -0.000015 0.03 68.24 + 100. D(C 2,C 7,C 6,H 19) 79.08 -0.000003 0.05 79.13 + 101. D(C 2,C 7,C 6,H 18) -167.32 0.000003 0.05 -167.28 + 102. D(C 2,C 7,C 6,C 5) -43.83 0.000021 0.05 -43.78 + 103. D(C 8,C 7,C 2,H 13) 65.38 0.000004 0.09 65.47 + 104. D(C 8,C 7,C 6,C 5) -168.29 0.000003 0.03 -168.26 + 105. D(C 8,C 7,C 2,C 3) -179.11 -0.000022 0.09 -179.03 + 106. D(C 8,C 7,C 2,C 1) -54.30 -0.000007 0.08 -54.22 + 107. D(C 6,C 7,C 2,H 13) -56.40 0.000007 0.08 -56.32 + 108. D(H 21,C 8,C 7,C 6) 79.51 0.000030 -0.11 79.40 + 109. D(H 21,C 8,C 7,C 2) -42.81 0.000007 -0.10 -42.91 + 110. D(C 9,C 8,C 7,H 20) 20.09 -0.000014 -0.07 20.02 + 111. D(C 9,C 8,C 7,C 6) -96.97 0.000041 -0.11 -97.07 + 112. D(C 9,C 8,C 7,C 2) 140.72 0.000018 -0.10 140.62 + 113. D(H 23,C 9,C 8,H 21) 0.37 -0.000002 0.01 0.38 + 114. D(H 23,C 9,C 8,C 7) 176.73 -0.000016 0.01 176.74 + 115. D(H 22,C 9,C 8,H 21) 179.96 -0.000001 0.01 179.97 + 116. D(H 22,C 9,C 8,C 7) -3.69 -0.000015 0.01 -3.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.969 %) +Internal coordinates : 0.000 s ( 1.365 %) +B/P matrices and projection : 0.002 s (36.372 %) +Hessian update/contruction : 0.000 s ( 5.372 %) +Making the step : 0.001 s (15.588 %) +Converting the step to Cartesian: 0.000 s ( 1.387 %) +Storing new data : 0.000 s ( 0.440 %) +Checking convergence : 0.000 s ( 0.528 %) +Final printing : 0.002 s (37.957 %) +Total time : 0.005 s + +Time for energy+gradient : 4.416 s +Time for complete geometry iter : 5.050 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.624749 0.799095 -0.177644 + C 1.984430 -0.195856 0.460730 + C 0.533070 -0.591255 0.338083 + C 0.447349 -1.964330 -0.372671 + C -0.960620 -2.387365 -0.685738 + C -2.005293 -1.538571 -0.639200 + C -1.863317 -0.081183 -0.299132 + C -0.402444 0.433403 -0.344946 + C -0.350163 1.802370 0.284950 + C -0.380520 2.968588 -0.381882 + H 3.705361 0.956250 -0.034455 + H 2.105486 1.500515 -0.847471 + H 2.575846 -0.857417 1.121889 + H 0.140951 -0.742718 1.372797 + H 0.946403 -2.737278 0.252569 + H 1.048337 -1.925951 -1.311490 + H -1.124727 -3.441995 -0.965553 + H -3.020779 -1.909785 -0.859877 + H -2.482402 0.537502 -0.984106 + H -2.291964 0.109253 0.713830 + H -0.106720 0.517475 -1.415368 + H -0.342796 1.815520 1.391737 + H -0.388289 2.997822 -1.485096 + H -0.391950 3.935910 0.143840 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.960057 1.510071 -0.335699 + 1 C 6.0000 0 12.011 3.750030 -0.370114 0.870653 + 2 C 6.0000 0 12.011 1.007356 -1.117310 0.638884 + 3 C 6.0000 0 12.011 0.845367 -3.712045 -0.704246 + 4 C 6.0000 0 12.011 -1.815309 -4.511466 -1.295857 + 5 C 6.0000 0 12.011 -3.789455 -2.907478 -1.207913 + 6 C 6.0000 0 12.011 -3.521159 -0.153413 -0.565277 + 7 C 6.0000 0 12.011 -0.760508 0.819014 -0.651853 + 8 C 6.0000 0 12.011 -0.661711 3.405985 0.538478 + 9 C 6.0000 0 12.011 -0.719079 5.609819 -0.721652 + 10 H 1.0000 0 1.008 7.002118 1.807051 -0.065111 + 11 H 1.0000 0 1.008 3.978793 2.835563 -1.601488 + 12 H 1.0000 0 1.008 4.867643 -1.620283 2.120063 + 13 H 1.0000 0 1.008 0.266360 -1.403534 2.594210 + 14 H 1.0000 0 1.008 1.788443 -5.172707 0.477286 + 15 H 1.0000 0 1.008 1.981071 -3.639519 -2.478358 + 16 H 1.0000 0 1.008 -2.125425 -6.504429 -1.824630 + 17 H 1.0000 0 1.008 -5.708446 -3.608972 -1.624933 + 18 H 1.0000 0 1.008 -4.691059 1.015732 -1.859691 + 19 H 1.0000 0 1.008 -4.331183 0.206459 1.348943 + 20 H 1.0000 0 1.008 -0.201672 0.977885 -2.674658 + 21 H 1.0000 0 1.008 -0.647790 3.430836 2.630002 + 22 H 1.0000 0 1.008 -0.733759 5.665063 -2.806425 + 23 H 1.0000 0 1.008 -0.740679 7.437793 0.271818 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344416778768 0.00000000 0.00000000 + C 2 1 0 1.509248083118 127.82921340 0.00000000 + C 3 2 1 1.548500368579 108.83466060 110.89687449 + C 4 3 2 1.503112071272 113.39128506 186.39554992 + C 5 4 3 1.346832908469 122.81927663 14.45040543 + C 6 5 4 1.503258077026 123.06186794 1.34668059 + C 3 2 1 1.546492451632 116.36143923 345.21445961 + C 8 3 2 1.507836594795 113.33265691 305.77838176 + C 9 8 3 1.343745391001 125.44103132 140.61669940 + H 1 2 3 1.101328366305 120.74310477 182.87771102 + H 1 2 3 1.100132741016 122.42191581 3.91932889 + H 2 1 3 1.106601833090 118.13723965 176.37036052 + H 3 2 1 1.116839347414 107.32983365 225.88892987 + H 4 3 2 1.112398113965 109.46988558 63.17621968 + H 4 3 2 1.115366393691 109.02636045 309.07720344 + H 5 4 3 1.103391735385 117.46042489 194.32453137 + H 6 5 4 1.103499262792 119.66147135 181.20584003 + H 7 6 5 1.111407573090 110.34368046 136.70393007 + H 7 6 5 1.116286541715 109.53648091 251.21965317 + H 8 3 2 1.113698196428 108.29378558 66.70765516 + H 9 8 3 1.106889792239 115.38675833 317.08977992 + H 10 9 8 1.103629201502 121.27931807 356.32293681 + H 10 9 8 1.101011282294 121.72110478 176.73836627 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540579521721 0.00000000 0.00000000 + C 2 1 0 2.852065545240 127.82921340 0.00000000 + C 3 2 1 2.926241614890 108.83466060 110.89687449 + C 4 3 2 2.840470163295 113.39128506 186.39554992 + C 5 4 3 2.545145345159 122.81927663 14.45040543 + C 6 5 4 2.840746074183 123.06186794 1.34668059 + C 3 2 1 2.922447201760 116.36143923 345.21445961 + C 8 3 2 2.849398218866 113.33265691 305.77838176 + C 9 8 3 2.539310782711 125.44103132 140.61669940 + H 1 2 3 2.081208995836 120.74310477 182.87771102 + H 1 2 3 2.078949591481 122.42191581 3.91932889 + H 2 1 3 2.091174403836 118.13723965 176.37036052 + H 3 2 1 2.110520502200 107.32983365 225.88892987 + H 4 3 2 2.102127787285 109.46988558 63.17621968 + H 4 3 2 2.107737023056 109.02636045 309.07720344 + H 5 4 3 2.085108198310 117.46042489 194.32453137 + H 6 5 4 2.085311395662 119.66147135 181.20584003 + H 7 6 5 2.100255936306 110.34368046 136.70393007 + H 7 6 5 2.109475850824 109.53648091 251.21965317 + H 8 3 2 2.104584587091 108.29378558 66.70765516 + H 9 8 3 2.091718567764 115.38675833 317.08977992 + H 10 9 8 2.085556944237 121.27931807 356.32293681 + H 10 9 8 2.080609793893 121.72110478 176.73836627 + + + + ************************************************************ + * 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 ... 4871 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12266 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 309 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 = 9.85 + MB left = 4086.15 + 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= 510.597797674760 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.590e-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 ... 104490 +Total number of batches ... 1642 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6142388125055618 0.00e+00 1.04e-04 7.54e-04 8.77e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6142460825747662 -7.27e-06 5.42e-05 3.32e-04 8.91e-05 0.1 + 3 -388.6142468768585445 -7.94e-07 1.13e-05 9.98e-05 1.87e-05 0.1 + 4 -388.6142468452817980 3.16e-08 7.15e-06 8.01e-05 4.97e-05 0.1 + 5 -388.6142468861999646 -4.09e-08 4.37e-06 2.69e-05 6.75e-06 0.1 + 6 -388.6142468782296078 7.97e-09 2.64e-06 1.85e-05 7.47e-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 : -388.61424688413780 Eh -10574.73127 eV + +Components: +Nuclear Repulsion : 510.59779767475965 Eh 13894.07244 eV +Electronic Energy : -899.21204455889745 Eh -24468.80370 eV +One Electron Energy: -1535.41528908585383 Eh -41780.77411 eV +Two Electron Energy: 636.20324452695638 Eh 17311.97041 eV + +Virial components: +Potential Energy : -772.46542985424435 Eh -21019.85298 eV +Kinetic Energy : 383.85118297010655 Eh 10445.12171 eV +Virial Ratio : 2.01240862116713 + +DFT components: +N(Alpha) : 37.000030865856 electrons +N(Beta) : 37.000030865856 electrons +N(Total) : 74.000061731711 electrons +E(X) : -56.309013998652 Eh +E(C) : -2.428951908065 Eh +E(XC) : -58.737965906717 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.9704e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8504e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6379e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.3527e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.4710e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1687e-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 -0.025380065 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639626949447 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000693012 0.000148256 -0.000042504 + 2 C : 0.000579214 -0.000082864 0.000195960 + 3 C : 0.000171954 -0.000182566 0.000172313 + 4 C : 0.000158303 -0.000484998 -0.000057949 + 5 C : -0.000169837 -0.000502137 -0.000137811 + 6 C : -0.000461255 -0.000275741 -0.000120114 + 7 C : -0.000505792 0.000019315 -0.000017170 + 8 C : -0.000153192 0.000144044 -0.000044980 + 9 C : -0.000174474 0.000534935 0.000141572 + 10 C : -0.000131753 0.000651301 -0.000080569 + 11 H : 0.000117157 0.000029928 -0.000004417 + 12 H : 0.000173235 0.000042030 -0.000026634 + 13 H : 0.000127968 -0.000011592 0.000064384 + 14 H : 0.000042701 -0.000051053 0.000104484 + 15 H : 0.000044714 -0.000140364 0.000014172 + 16 H : 0.000050137 -0.000136239 -0.000068070 + 17 H : -0.000033504 -0.000117314 -0.000035245 + 18 H : -0.000110733 -0.000057727 -0.000027779 + 19 H : -0.000149481 0.000006132 -0.000047094 + 20 H : -0.000149398 0.000004128 0.000039867 + 21 H : -0.000036953 0.000061058 -0.000069140 + 22 H : -0.000046079 0.000144944 0.000093019 + 23 H : -0.000020600 0.000148011 -0.000049927 + 24 H : -0.000015343 0.000108513 0.000003632 + +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 ... 0.0017949687 +RMS gradient ... 0.0002115391 +MAX gradient ... 0.0006930117 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000011726 0.000026065 0.000009726 + 2 C : 0.000054897 -0.000069692 0.000045200 + 3 C : -0.000045459 -0.000044298 0.000037717 + 4 C : 0.000026059 0.000053344 0.000031417 + 5 C : 0.000007126 -0.000119713 -0.000015735 + 6 C : -0.000019690 -0.000000432 0.000021656 + 7 C : 0.000008756 0.000132416 0.000037455 + 8 C : -0.000050568 -0.000014212 -0.000062421 + 9 C : 0.000012002 0.000082736 -0.000034424 + 10 C : -0.000025550 0.000019879 -0.000016661 + 11 H : -0.000001477 0.000013732 -0.000003741 + 12 H : 0.000022314 0.000013237 -0.000017704 + 13 H : 0.000015221 0.000003044 -0.000027266 + 14 H : 0.000025661 -0.000021318 -0.000003833 + 15 H : -0.000018633 -0.000002897 0.000014169 + 16 H : -0.000014570 -0.000023047 -0.000015718 + 17 H : -0.000012508 0.000006725 -0.000014769 + 18 H : 0.000005043 -0.000017133 0.000000149 + 19 H : 0.000018674 0.000019368 -0.000004860 + 20 H : -0.000039097 -0.000040081 -0.000016094 + 21 H : 0.000021755 0.000020157 0.000016229 + 22 H : 0.000013575 -0.000014382 0.000010086 + 23 H : 0.000010694 -0.000022525 -0.000010807 + 24 H : -0.000002498 -0.000000972 0.000020228 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000833599 -0.0000129484 -0.0002704149 + +Norm of the Cartesian gradient ... 0.0002897665 +RMS gradient ... 0.0000341493 +MAX gradient ... 0.0001324156 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.766 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.4%) +RI-J Coulomb gradient .... 0.158 sec ( 20.6%) +XC gradient .... 0.548 sec ( 71.5%) + +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 .... -388.639626949 Eh +Current gradient norm .... 0.000289767 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 .... 0.999962151 +Lowest eigenvalues of augmented Hessian: + -0.000000606 0.003414901 0.006405128 0.016861846 0.017592193 +Length of the computed step .... 0.008700725 +The final length of the internal step .... 0.008700725 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008078420 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017587260 RMS(Int)= 0.0008078128 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000303 +Previously predicted energy change .... -0.000000755 +Actually observed energy change .... -0.000000996 +Ratio of predicted to observed change .... 1.318992619 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000009964 0.0000050000 YES + RMS gradient 0.0000243480 0.0001000000 YES + MAX gradient 0.0001057980 0.0003000000 YES + RMS step 0.0008078420 0.0020000000 YES + MAX step 0.0028486580 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.16 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3444 0.000054 -0.0001 1.3443 + 2. B(C 2,C 1) 1.5092 0.000074 -0.0001 1.5091 + 3. B(C 3,C 2) 1.5485 0.000011 -0.0001 1.5484 + 4. B(C 4,C 3) 1.5031 0.000028 -0.0000 1.5031 + 5. B(C 5,C 4) 1.3468 0.000053 -0.0001 1.3468 + 6. B(C 6,C 5) 1.5033 0.000085 -0.0001 1.5031 + 7. B(C 7,C 2) 1.5465 0.000106 -0.0000 1.5465 + 8. B(C 7,C 6) 1.5495 0.000005 -0.0001 1.5494 + 9. B(C 8,C 7) 1.5078 0.000046 -0.0001 1.5077 + 10. B(C 9,C 8) 1.3437 -0.000002 0.0000 1.3438 + 11. B(H 10,C 0) 1.1013 -0.000000 0.0000 1.1013 + 12. B(H 11,C 0) 1.1001 0.000011 -0.0000 1.1001 + 13. B(H 12,C 1) 1.1066 -0.000011 0.0000 1.1066 + 14. B(H 13,C 2) 1.1168 -0.000010 0.0000 1.1169 + 15. B(H 14,C 3) 1.1124 0.000001 0.0000 1.1124 + 16. B(H 15,C 3) 1.1154 0.000007 -0.0000 1.1154 + 17. B(H 16,C 4) 1.1034 -0.000000 -0.0000 1.1034 + 18. B(H 17,C 5) 1.1035 0.000000 0.0000 1.1035 + 19. B(H 18,C 6) 1.1114 0.000002 0.0000 1.1114 + 20. B(H 19,C 6) 1.1163 -0.000007 0.0000 1.1163 + 21. B(H 20,C 7) 1.1137 -0.000009 0.0000 1.1137 + 22. B(H 21,C 8) 1.1069 0.000011 -0.0000 1.1069 + 23. B(H 22,C 9) 1.1036 0.000009 -0.0000 1.1036 + 24. B(H 23,C 9) 1.1010 0.000009 -0.0000 1.1010 + 25. A(C 1,C 0,H 11) 122.42 0.000028 -0.01 122.41 + 26. A(H 10,C 0,H 11) 116.83 -0.000031 0.01 116.83 + 27. A(C 1,C 0,H 10) 120.74 0.000002 -0.00 120.74 + 28. A(C 0,C 1,H 12) 118.14 -0.000010 0.00 118.14 + 29. A(C 2,C 1,H 12) 113.95 0.000034 -0.00 113.94 + 30. A(C 0,C 1,C 2) 127.83 -0.000023 -0.00 127.83 + 31. A(C 3,C 2,H 13) 106.59 -0.000026 0.01 106.60 + 32. A(C 1,C 2,C 3) 108.83 0.000013 0.01 108.84 + 33. A(C 1,C 2,H 13) 107.33 -0.000005 0.00 107.33 + 34. A(C 7,C 2,H 13) 106.66 0.000024 -0.01 106.65 + 35. A(C 3,C 2,C 7) 110.57 0.000005 -0.02 110.55 + 36. A(C 1,C 2,C 7) 116.36 -0.000014 0.00 116.37 + 37. A(C 2,C 3,C 4) 113.39 0.000028 -0.01 113.38 + 38. A(C 2,C 3,H 15) 109.03 0.000027 -0.01 109.02 + 39. A(C 4,C 3,H 15) 109.82 -0.000036 0.01 109.84 + 40. A(C 4,C 3,H 14) 109.98 -0.000011 0.01 109.99 + 41. A(C 2,C 3,H 14) 109.47 -0.000013 0.01 109.48 + 42. A(H 14,C 3,H 15) 104.79 0.000004 -0.01 104.78 + 43. A(C 5,C 4,H 16) 119.72 0.000008 -0.00 119.72 + 44. A(C 3,C 4,H 16) 117.46 0.000033 0.01 117.47 + 45. A(C 3,C 4,C 5) 122.82 -0.000040 -0.01 122.81 + 46. A(C 4,C 5,H 17) 119.66 -0.000037 0.00 119.66 + 47. A(C 4,C 5,C 6) 123.06 0.000032 -0.00 123.06 + 48. A(C 6,C 5,H 17) 117.28 0.000006 -0.00 117.27 + 49. A(C 7,C 6,H 18) 108.79 -0.000020 0.02 108.81 + 50. A(C 5,C 6,H 18) 110.34 0.000021 -0.01 110.33 + 51. A(H 18,C 6,H 19) 104.50 -0.000006 -0.01 104.49 + 52. A(C 5,C 6,C 7) 113.85 -0.000012 0.01 113.86 + 53. A(C 7,C 6,H 19) 109.40 0.000062 -0.01 109.39 + 54. A(C 5,C 6,H 19) 109.54 -0.000043 0.00 109.54 + 55. A(C 6,C 7,C 8) 108.77 -0.000023 0.01 108.79 + 56. A(C 2,C 7,C 8) 113.33 0.000040 -0.01 113.33 + 57. A(C 2,C 7,C 6) 109.71 -0.000003 -0.01 109.69 + 58. A(C 8,C 7,H 20) 108.89 -0.000040 0.01 108.90 + 59. A(C 6,C 7,H 20) 107.69 0.000028 0.01 107.70 + 60. A(C 2,C 7,H 20) 108.29 -0.000002 -0.01 108.29 + 61. A(C 7,C 8,C 9) 125.44 -0.000002 -0.00 125.44 + 62. A(C 9,C 8,H 21) 119.08 0.000017 -0.00 119.08 + 63. A(C 7,C 8,H 21) 115.39 -0.000015 0.01 115.40 + 64. A(H 22,C 9,H 23) 117.00 0.000030 -0.01 116.99 + 65. A(C 8,C 9,H 23) 121.72 -0.000012 0.01 121.73 + 66. A(C 8,C 9,H 22) 121.28 -0.000017 0.00 121.28 + 67. D(C 2,C 1,C 0,H 10) -177.12 -0.000010 0.01 -177.11 + 68. D(C 2,C 1,C 0,H 11) 3.92 -0.000010 0.02 3.94 + 69. D(H 12,C 1,C 0,H 11) -179.71 -0.000003 0.00 -179.71 + 70. D(H 12,C 1,C 0,H 10) -0.75 -0.000004 0.00 -0.75 + 71. D(C 3,C 2,C 1,H 12) -65.60 0.000022 -0.15 -65.75 + 72. D(C 3,C 2,C 1,C 0) 110.90 0.000027 -0.16 110.73 + 73. D(H 13,C 2,C 1,C 0) -134.11 0.000001 -0.14 -134.26 + 74. D(C 7,C 2,C 1,H 12) 168.72 0.000014 -0.14 168.58 + 75. D(C 7,C 2,C 1,C 0) -14.79 0.000019 -0.15 -14.94 + 76. D(H 14,C 3,C 2,C 7) -167.84 0.000002 -0.08 -167.92 + 77. D(H 14,C 3,C 2,C 1) 63.18 0.000007 -0.08 63.10 + 78. D(C 4,C 3,C 2,H 13) 70.93 0.000015 -0.09 70.84 + 79. D(C 4,C 3,C 2,C 7) -44.62 -0.000002 -0.07 -44.69 + 80. D(H 14,C 3,C 2,H 13) -52.29 0.000019 -0.09 -52.38 + 81. D(C 4,C 3,C 2,C 1) -173.60 0.000002 -0.07 -173.68 + 82. D(H 16,C 4,C 3,H 14) -42.74 -0.000009 0.08 -42.66 + 83. D(H 16,C 4,C 3,C 2) -165.68 -0.000003 0.07 -165.60 + 84. D(C 5,C 4,C 3,H 15) -107.79 -0.000013 0.06 -107.74 + 85. D(C 5,C 4,C 3,H 14) 137.39 0.000010 0.06 137.44 + 86. D(C 5,C 4,C 3,C 2) 14.45 0.000015 0.05 14.50 + 87. D(H 17,C 5,C 4,H 16) 1.33 0.000009 -0.01 1.32 + 88. D(C 6,C 5,C 4,H 16) -178.52 0.000009 -0.02 -178.54 + 89. D(H 17,C 5,C 4,C 3) -178.79 -0.000010 0.01 -178.78 + 90. D(C 6,C 5,C 4,C 3) 1.35 -0.000010 0.01 1.36 + 91. D(H 19,C 6,C 5,C 4) -108.78 -0.000033 -0.04 -108.82 + 92. D(H 18,C 6,C 5,H 17) -43.16 -0.000013 -0.02 -43.18 + 93. D(H 18,C 6,C 5,C 4) 136.70 -0.000013 -0.02 136.68 + 94. D(C 7,C 6,C 5,H 17) -165.81 0.000006 -0.04 -165.85 + 95. D(C 7,C 6,C 5,C 4) 14.06 0.000006 -0.04 14.02 + 96. D(C 6,C 7,C 2,C 3) 59.18 -0.000010 0.04 59.22 + 97. D(C 6,C 7,C 2,C 1) -176.01 0.000001 0.04 -175.97 + 98. D(C 8,C 7,C 6,H 19) -45.35 -0.000032 0.03 -45.32 + 99. D(C 8,C 7,C 6,H 18) 68.24 -0.000018 0.02 68.26 + 100. D(C 2,C 7,C 6,H 19) 79.13 -0.000000 0.02 79.15 + 101. D(C 2,C 7,C 6,H 18) -167.28 0.000015 0.01 -167.27 + 102. D(C 2,C 7,C 6,C 5) -43.78 0.000018 0.02 -43.77 + 103. D(C 8,C 7,C 2,H 13) 65.47 -0.000001 0.04 65.50 + 104. D(C 8,C 7,C 6,C 5) -168.26 -0.000014 0.03 -168.24 + 105. D(C 8,C 7,C 2,C 3) -179.03 -0.000015 0.04 -178.99 + 106. D(C 8,C 7,C 2,C 1) -54.22 -0.000003 0.04 -54.18 + 107. D(C 6,C 7,C 2,H 13) -56.32 0.000004 0.04 -56.29 + 108. D(H 21,C 8,C 7,C 6) 79.40 0.000012 -0.11 79.30 + 109. D(H 21,C 8,C 7,C 2) -42.91 0.000006 -0.09 -43.00 + 110. D(C 9,C 8,C 7,H 20) 20.03 0.000017 -0.10 19.93 + 111. D(C 9,C 8,C 7,C 6) -97.07 0.000018 -0.12 -97.19 + 112. D(C 9,C 8,C 7,C 2) 140.62 0.000012 -0.11 140.51 + 113. D(H 23,C 9,C 8,H 21) 0.38 -0.000002 0.01 0.39 + 114. D(H 23,C 9,C 8,C 7) 176.74 -0.000009 0.02 176.76 + 115. D(H 22,C 9,C 8,H 21) 179.97 -0.000003 0.01 179.98 + 116. D(H 22,C 9,C 8,C 7) -3.68 -0.000010 0.02 -3.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.514 %) +Internal coordinates : 0.000 s ( 0.844 %) +B/P matrices and projection : 0.001 s (21.811 %) +Hessian update/contruction : 0.000 s ( 5.165 %) +Making the step : 0.001 s (14.835 %) +Converting the step to Cartesian: 0.000 s ( 1.296 %) +Storing new data : 0.000 s ( 0.494 %) +Checking convergence : 0.000 s ( 0.453 %) +Final printing : 0.003 s (54.588 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.624571 0.798448 -0.178190 + C 1.983769 -0.195257 0.461494 + C 0.532733 -0.591080 0.338001 + C 0.447635 -1.963595 -0.373672 + C -0.960298 -2.387293 -0.685828 + C -2.005204 -1.538924 -0.638636 + C -1.863510 -0.081564 -0.298926 + C -0.402917 0.433488 -0.344901 + C -0.350714 1.802248 0.285190 + C -0.379182 2.968514 -0.381652 + H 3.705045 0.955948 -0.034310 + H 2.105768 1.498465 -0.849792 + H 2.574552 -0.855532 1.124539 + H 0.140098 -0.743090 1.372457 + H 0.947860 -2.736694 0.250457 + H 1.047975 -1.923933 -1.312841 + H -1.124269 -3.442078 -0.965109 + H -3.020748 -1.910520 -0.858426 + H -2.483136 0.536619 -0.983875 + H -2.292033 0.109092 0.714067 + H -0.107143 0.517595 -1.415329 + H -0.344881 1.815440 1.391960 + H -0.385507 2.997841 -1.484856 + H -0.390463 3.935866 0.143974 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.959721 1.508849 -0.336730 + 1 C 6.0000 0 12.011 3.748779 -0.368983 0.872096 + 2 C 6.0000 0 12.011 1.006720 -1.116980 0.638729 + 3 C 6.0000 0 12.011 0.845908 -3.710658 -0.706138 + 4 C 6.0000 0 12.011 -1.814701 -4.511331 -1.296027 + 5 C 6.0000 0 12.011 -3.789286 -2.908146 -1.206847 + 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 + 7 C 6.0000 0 12.011 -0.761402 0.819174 -0.651769 + 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538932 + 9 C 6.0000 0 12.011 -0.716550 5.609679 -0.721218 + 10 H 1.0000 0 1.008 7.001520 1.806481 -0.064836 + 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605875 + 12 H 1.0000 0 1.008 4.865197 -1.616722 2.125070 + 13 H 1.0000 0 1.008 0.264748 -1.404237 2.593567 + 14 H 1.0000 0 1.008 1.791197 -5.171602 0.473295 + 15 H 1.0000 0 1.008 1.980385 -3.635707 -2.480911 + 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823791 + 17 H 1.0000 0 1.008 -5.708387 -3.610360 -1.622189 + 18 H 1.0000 0 1.008 -4.692447 1.014062 -1.859254 + 19 H 1.0000 0 1.008 -4.331314 0.206154 1.349392 + 20 H 1.0000 0 1.008 -0.202470 0.978112 -2.674584 + 21 H 1.0000 0 1.008 -0.651731 3.430685 2.630423 + 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 + 23 H 1.0000 0 1.008 -0.737867 7.437708 0.272071 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344348922219 0.00000000 0.00000000 + C 2 1 0 1.509115599817 127.82537869 0.00000000 + C 3 2 1 1.548392163143 108.84146885 110.73380844 + C 4 3 2 1.503075895601 113.37840247 186.32333227 + C 5 4 3 1.346768195936 122.81335596 14.50005147 + C 6 5 4 1.503123180757 123.06111272 1.35577665 + C 3 2 1 1.546459088580 116.36612255 345.06230175 + C 8 3 2 1.507728165300 113.32634415 305.81579735 + C 9 8 3 1.343751001242 125.43644571 140.51121588 + H 1 2 3 1.101331549584 120.74251830 182.89253277 + H 1 2 3 1.100104307043 122.41494566 3.93553367 + H 2 1 3 1.106623846254 118.14209251 176.35777061 + H 3 2 1 1.116856419525 107.33322386 225.74436410 + H 4 3 2 1.112404511232 109.47826207 63.09976420 + H 4 3 2 1.115356224723 109.02097006 309.01084746 + H 5 4 3 1.103383282310 117.46703302 194.39820242 + H 6 5 4 1.103503998730 119.66416402 181.21865427 + H 7 6 5 1.111413894122 110.33093870 136.68403493 + H 7 6 5 1.116304908163 109.54169293 251.18372868 + H 8 3 2 1.113719711868 108.28712373 66.74690089 + H 9 8 3 1.106863623988 115.39617220 316.99877611 + H 10 9 8 1.103611283894 121.28235673 356.34551861 + H 10 9 8 1.100989589679 121.72677466 176.75912547 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540451291426 0.00000000 0.00000000 + C 2 1 0 2.851815188082 127.82537869 0.00000000 + C 3 2 1 2.926037136250 108.84146885 110.73380844 + C 4 3 2 2.840401801184 113.37840247 186.32333227 + C 5 4 3 2.545023056193 122.81335596 14.50005147 + C 6 5 4 2.840491157180 123.06111272 1.35577665 + C 3 2 1 2.922384154729 116.36612255 345.06230175 + C 8 3 2 2.849193316816 113.32634415 305.81579735 + C 9 8 3 2.539321384530 125.43644571 140.51121588 + H 1 2 3 2.081215011360 120.74251830 182.89253277 + H 1 2 3 2.078895859058 122.41494566 3.93553367 + H 2 1 3 2.091216002687 118.14209251 176.35777061 + H 3 2 1 2.110552763815 107.33322386 225.74436410 + H 4 3 2 2.102139876366 109.47826207 63.09976420 + H 4 3 2 2.107717806491 109.02097006 309.01084746 + H 5 4 3 2.085092224312 117.46703302 194.39820242 + H 6 5 4 2.085320345287 119.66416402 181.21865427 + H 7 6 5 2.100267881325 110.33093870 136.68403493 + H 7 6 5 2.109510558381 109.54169293 251.18372868 + H 8 3 2 2.104625245380 108.28712373 66.74690089 + H 9 8 3 2.091669116937 115.39617220 316.99877611 + H 10 9 8 2.085523084864 121.28235673 356.34551861 + H 10 9 8 2.080568800792 121.72677466 176.75912547 + +--------------------- +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 ... 4871 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12266 + la=0 lb=0: 1603 shell pairs + la=1 lb=0: 1826 shell pairs + la=1 lb=1: 545 shell pairs + la=2 lb=0: 536 shell pairs + la=2 lb=1: 309 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 = 9.85 + MB left = 4086.15 + 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= 510.625984957250 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.588e-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 ... 104488 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4354 +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 .... 510.6259849572 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: 12.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6142407585694514 0.00e+00 7.29e-05 6.57e-04 7.70e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6142446729662083 -3.91e-06 3.98e-05 2.78e-04 7.50e-05 0.1 + 3 -388.6142451134292628 -4.40e-07 1.19e-05 1.27e-04 1.90e-05 0.1 + 4 -388.6142450709688205 4.25e-08 8.34e-06 9.59e-05 5.13e-05 0.1 + 5 -388.6142451236137845 -5.26e-08 3.42e-06 2.20e-05 3.70e-06 0.1 + 6 -388.6142451180889452 5.52e-09 1.95e-06 1.27e-05 4.27e-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 : -388.61424512214325 Eh -10574.73122 eV + +Components: +Nuclear Repulsion : 510.62598495724961 Eh 13894.83945 eV +Electronic Energy : -899.24023007939286 Eh -24469.57067 eV +One Electron Energy: -1535.47140224560712 Eh -41782.30103 eV +Two Electron Energy: 636.23117216621426 Eh 17312.73036 eV + +Virial components: +Potential Energy : -772.46682295116966 Eh -21019.89088 eV +Kinetic Energy : 383.85257782902647 Eh 10445.15966 eV +Virial Ratio : 2.01240493764572 + +DFT components: +N(Alpha) : 37.000031709519 electrons +N(Beta) : 37.000031709519 electrons +N(Total) : 74.000063419037 electrons +E(X) : -56.309340540097 Eh +E(C) : -2.428980006583 Eh +E(XC) : -58.738320546680 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.5248e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2686e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9541e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.8667e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2739e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.9614e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.908525 -269.6247 + 1 2.0000 -9.906898 -269.5804 + 2 2.0000 -9.902247 -269.4538 + 3 2.0000 -9.901863 -269.4434 + 4 2.0000 -9.900439 -269.4046 + 5 2.0000 -9.898449 -269.3505 + 6 2.0000 -9.893767 -269.2231 + 7 2.0000 -9.893323 -269.2110 + 8 2.0000 -9.890544 -269.1354 + 9 2.0000 -9.888105 -269.0690 + 10 2.0000 -0.765605 -20.8332 + 11 2.0000 -0.700091 -19.0504 + 12 2.0000 -0.697012 -18.9667 + 13 2.0000 -0.649083 -17.6624 + 14 2.0000 -0.635197 -17.2846 + 15 2.0000 -0.555876 -15.1262 + 16 2.0000 -0.553236 -15.0543 + 17 2.0000 -0.498420 -13.5627 + 18 2.0000 -0.476794 -12.9742 + 19 2.0000 -0.460101 -12.5200 + 20 2.0000 -0.431350 -11.7376 + 21 2.0000 -0.415801 -11.3145 + 22 2.0000 -0.395383 -10.7589 + 23 2.0000 -0.387545 -10.5456 + 24 2.0000 -0.372023 -10.1233 + 25 2.0000 -0.362657 -9.8684 + 26 2.0000 -0.355573 -9.6756 + 27 2.0000 -0.345860 -9.4113 + 28 2.0000 -0.331794 -9.0286 + 29 2.0000 -0.315454 -8.5839 + 30 2.0000 -0.311271 -8.4701 + 31 2.0000 -0.290664 -7.9094 + 32 2.0000 -0.277951 -7.5634 + 33 2.0000 -0.272761 -7.4222 + 34 2.0000 -0.229540 -6.2461 + 35 2.0000 -0.217192 -5.9101 + 36 2.0000 -0.211412 -5.7528 + 37 0.0000 -0.023296 -0.6339 + 38 0.0000 -0.018669 -0.5080 + 39 0.0000 -0.015118 -0.4114 + 40 0.0000 0.036620 0.9965 + 41 0.0000 0.046950 1.2776 + 42 0.0000 0.058913 1.6031 + 43 0.0000 0.063440 1.7263 + 44 0.0000 0.082928 2.2566 + 45 0.0000 0.090069 2.4509 + 46 0.0000 0.098603 2.6831 + 47 0.0000 0.104217 2.8359 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.042319 + 1 C : -0.050719 + 2 C : -0.045149 + 3 C : 0.091603 + 4 C : -0.076658 + 5 C : -0.074986 + 6 C : 0.113556 + 7 C : -0.092812 + 8 C : -0.015910 + 9 C : -0.043554 + 10 H : 0.027284 + 11 H : 0.031859 + 12 H : 0.004435 + 13 H : 0.014252 + 14 H : 0.018594 + 15 H : 0.029907 + 16 H : 0.000335 + 17 H : 0.000857 + 18 H : 0.020763 + 19 H : 0.020482 + 20 H : 0.009016 + 21 H : 0.007833 + 22 H : 0.021397 + 23 H : 0.029934 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.123661 s : 3.123661 + pz : 0.980573 p : 2.895777 + px : 0.914871 + py : 1.000333 + dz2 : 0.003317 d : 0.022880 + dxz : 0.003376 + dyz : 0.004301 + dx2y2 : 0.006658 + dxy : 0.005227 + + 1 C s : 3.159524 s : 3.159524 + pz : 0.955464 p : 2.859189 + px : 0.959032 + py : 0.944693 + dz2 : 0.003881 d : 0.032007 + dxz : 0.007094 + dyz : 0.004556 + dx2y2 : 0.007778 + dxy : 0.008697 + + 2 C s : 3.047072 s : 3.047072 + pz : 1.006921 p : 2.958179 + px : 0.961187 + py : 0.990071 + dz2 : 0.008403 d : 0.039899 + dxz : 0.006995 + dyz : 0.006603 + dx2y2 : 0.009903 + dxy : 0.007995 + + 3 C s : 2.940965 s : 2.940965 + pz : 0.991201 p : 2.934672 + px : 0.996357 + py : 0.947114 + dz2 : 0.005020 d : 0.032760 + dxz : 0.008130 + dyz : 0.006012 + dx2y2 : 0.006774 + dxy : 0.006824 + + 4 C s : 3.174920 s : 3.174920 + pz : 1.003005 p : 2.870038 + px : 0.981625 + py : 0.885408 + dz2 : 0.002056 d : 0.031700 + dxz : 0.006825 + dyz : 0.002959 + dx2y2 : 0.011520 + dxy : 0.008340 + + 5 C s : 3.174078 s : 3.174078 + pz : 1.007194 p : 2.869222 + px : 0.892534 + py : 0.969495 + dz2 : 0.002364 d : 0.031685 + dxz : 0.003627 + dyz : 0.005697 + dx2y2 : 0.010815 + dxy : 0.009182 + + 6 C s : 2.933237 s : 2.933237 + pz : 0.992945 p : 2.920404 + px : 0.964722 + py : 0.962737 + dz2 : 0.005456 d : 0.032803 + dxz : 0.006596 + dyz : 0.006096 + dx2y2 : 0.007320 + dxy : 0.007334 + + 7 C s : 3.106793 s : 3.106793 + pz : 1.012453 p : 2.946591 + px : 0.985953 + py : 0.948185 + dz2 : 0.008648 d : 0.039428 + dxz : 0.006092 + dyz : 0.006603 + dx2y2 : 0.009300 + dxy : 0.008786 + + 8 C s : 3.163999 s : 3.163999 + pz : 0.938420 p : 2.819810 + px : 0.953842 + py : 0.927549 + dz2 : 0.009549 d : 0.032101 + dxz : 0.001607 + dyz : 0.008558 + dx2y2 : 0.005430 + dxy : 0.006957 + + 9 C s : 3.119589 s : 3.119589 + pz : 0.920335 p : 2.901148 + px : 1.026180 + py : 0.954634 + dz2 : 0.007238 d : 0.022817 + dxz : 0.001099 + dyz : 0.007199 + dx2y2 : 0.003823 + dxy : 0.003459 + + 10 H s : 0.949640 s : 0.949640 + pz : 0.004923 p : 0.023076 + px : 0.013366 + py : 0.004788 + + 11 H s : 0.944508 s : 0.944508 + pz : 0.008006 p : 0.023633 + px : 0.006896 + py : 0.008731 + + 12 H s : 0.973434 s : 0.973434 + pz : 0.007957 p : 0.022131 + px : 0.006613 + py : 0.007561 + + 13 H s : 0.964962 s : 0.964962 + pz : 0.011531 p : 0.020786 + px : 0.005001 + py : 0.004254 + + 14 H s : 0.959426 s : 0.959426 + pz : 0.007609 p : 0.021980 + px : 0.006157 + py : 0.008213 + + 15 H s : 0.947941 s : 0.947941 + pz : 0.010630 p : 0.022152 + px : 0.007114 + py : 0.004408 + + 16 H s : 0.977489 s : 0.977489 + pz : 0.005494 p : 0.022176 + px : 0.003759 + py : 0.012924 + + 17 H s : 0.976958 s : 0.976958 + pz : 0.005277 p : 0.022185 + px : 0.012230 + py : 0.004677 + + 18 H s : 0.957210 s : 0.957210 + pz : 0.008381 p : 0.022027 + px : 0.006680 + py : 0.006966 + + 19 H s : 0.957248 s : 0.957248 + pz : 0.011825 p : 0.022270 + px : 0.005597 + py : 0.004848 + + 20 H s : 0.970432 s : 0.970432 + pz : 0.012305 p : 0.020551 + px : 0.004530 + py : 0.003716 + + 21 H s : 0.969909 s : 0.969909 + pz : 0.013742 p : 0.022258 + px : 0.004780 + py : 0.003735 + + 22 H s : 0.955479 s : 0.955479 + pz : 0.013658 p : 0.023124 + px : 0.005172 + py : 0.004294 + + 23 H s : 0.946976 s : 0.946976 + pz : 0.006418 p : 0.023090 + px : 0.005180 + py : 0.011492 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070111 + 1 C : -0.028899 + 2 C : -0.035992 + 3 C : -0.035943 + 4 C : -0.050155 + 5 C : -0.049805 + 6 C : -0.034444 + 7 C : -0.035984 + 8 C : -0.015229 + 9 C : -0.076858 + 10 H : 0.028270 + 11 H : 0.026292 + 12 H : 0.027678 + 13 H : 0.035387 + 14 H : 0.035062 + 15 H : 0.038286 + 16 H : 0.028019 + 17 H : 0.028375 + 18 H : 0.037319 + 19 H : 0.036275 + 20 H : 0.031529 + 21 H : 0.028964 + 22 H : 0.023842 + 23 H : 0.028124 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.895210 s : 2.895210 + pz : 1.022683 p : 3.110424 + px : 1.042706 + py : 1.045036 + dz2 : 0.008130 d : 0.064477 + dxz : 0.009513 + dyz : 0.012400 + dx2y2 : 0.018517 + dxy : 0.015918 + + 1 C s : 2.885988 s : 2.885988 + pz : 0.999564 p : 3.057387 + px : 1.027870 + py : 1.029953 + dz2 : 0.009552 d : 0.085525 + dxz : 0.017088 + dyz : 0.012681 + dx2y2 : 0.021412 + dxy : 0.024792 + + 2 C s : 2.847243 s : 2.847243 + pz : 1.042801 p : 3.088147 + px : 1.027074 + py : 1.018271 + dz2 : 0.020977 d : 0.100602 + dxz : 0.016775 + dyz : 0.016915 + dx2y2 : 0.025852 + dxy : 0.020083 + + 3 C s : 2.846062 s : 2.846062 + pz : 1.051663 p : 3.103993 + px : 1.035154 + py : 1.017175 + dz2 : 0.011907 d : 0.085888 + dxz : 0.021180 + dyz : 0.016634 + dx2y2 : 0.019758 + dxy : 0.016410 + + 4 C s : 2.879149 s : 2.879149 + pz : 0.990884 p : 3.086322 + px : 1.051080 + py : 1.044358 + dz2 : 0.005178 d : 0.084684 + dxz : 0.014197 + dyz : 0.006559 + dx2y2 : 0.033212 + dxy : 0.025538 + + 5 C s : 2.879354 s : 2.879354 + pz : 0.990003 p : 3.085838 + px : 1.057187 + py : 1.038647 + dz2 : 0.005777 d : 0.084613 + dxz : 0.007889 + dyz : 0.011506 + dx2y2 : 0.032167 + dxy : 0.027274 + + 6 C s : 2.846282 s : 2.846282 + pz : 1.059538 p : 3.102186 + px : 1.012891 + py : 1.029757 + dz2 : 0.015614 d : 0.085976 + dxz : 0.015488 + dyz : 0.015123 + dx2y2 : 0.021615 + dxy : 0.018136 + + 7 C s : 2.846793 s : 2.846793 + pz : 1.054633 p : 3.089512 + px : 1.018405 + py : 1.016473 + dz2 : 0.023105 d : 0.099679 + dxz : 0.013514 + dyz : 0.017084 + dx2y2 : 0.023715 + dxy : 0.022261 + + 8 C s : 2.889718 s : 2.889718 + pz : 1.052152 p : 3.040082 + px : 0.930150 + py : 1.057780 + dz2 : 0.025991 d : 0.085429 + dxz : 0.003215 + dyz : 0.025944 + dx2y2 : 0.015684 + dxy : 0.014595 + + 9 C s : 2.897146 s : 2.897146 + pz : 1.048289 p : 3.115184 + px : 1.006296 + py : 1.060599 + dz2 : 0.020966 d : 0.064529 + dxz : 0.002272 + dyz : 0.022356 + dx2y2 : 0.011919 + dxy : 0.007015 + + 10 H s : 0.904962 s : 0.904962 + pz : 0.013678 p : 0.066768 + px : 0.040156 + py : 0.012935 + + 11 H s : 0.904465 s : 0.904465 + pz : 0.024738 p : 0.069243 + px : 0.019537 + py : 0.024967 + + 12 H s : 0.906668 s : 0.906668 + pz : 0.022939 p : 0.065654 + px : 0.020777 + py : 0.021938 + + 13 H s : 0.899252 s : 0.899252 + pz : 0.036102 p : 0.065361 + px : 0.015618 + py : 0.013642 + + 14 H s : 0.900193 s : 0.900193 + pz : 0.021054 p : 0.064744 + px : 0.017977 + py : 0.025713 + + 15 H s : 0.896814 s : 0.896814 + pz : 0.032219 p : 0.064899 + px : 0.020726 + py : 0.011954 + + 16 H s : 0.905182 s : 0.905182 + pz : 0.016397 p : 0.066800 + px : 0.012318 + py : 0.038085 + + 17 H s : 0.904852 s : 0.904852 + pz : 0.015733 p : 0.066773 + px : 0.035602 + py : 0.015438 + + 18 H s : 0.897810 s : 0.897810 + pz : 0.022964 p : 0.064871 + px : 0.021146 + py : 0.020761 + + 19 H s : 0.899184 s : 0.899184 + pz : 0.035025 p : 0.064542 + px : 0.016260 + py : 0.013258 + + 20 H s : 0.903019 s : 0.903019 + pz : 0.038632 p : 0.065451 + px : 0.014830 + py : 0.011990 + + 21 H s : 0.905245 s : 0.905245 + pz : 0.041472 p : 0.065791 + px : 0.013418 + py : 0.010901 + + 22 H s : 0.909400 s : 0.909400 + pz : 0.041363 p : 0.066757 + px : 0.014969 + py : 0.010425 + + 23 H s : 0.904843 s : 0.904843 + pz : 0.018455 p : 0.067033 + px : 0.015078 + py : 0.033500 + + + + ***************************** + * 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 6.0423 6.0000 -0.0423 3.9452 3.9452 0.0000 + 1 C 6.0507 6.0000 -0.0507 4.0676 4.0676 -0.0000 + 2 C 6.0451 6.0000 -0.0451 4.0081 4.0081 -0.0000 + 3 C 5.9084 6.0000 0.0916 3.9281 3.9281 -0.0000 + 4 C 6.0767 6.0000 -0.0767 4.0121 4.0121 -0.0000 + 5 C 6.0750 6.0000 -0.0750 4.0084 4.0084 -0.0000 + 6 C 5.8864 6.0000 0.1136 3.9080 3.9080 -0.0000 + 7 C 6.0928 6.0000 -0.0928 4.0313 4.0313 0.0000 + 8 C 6.0159 6.0000 -0.0159 4.0488 4.0488 0.0000 + 9 C 6.0436 6.0000 -0.0436 3.9288 3.9288 -0.0000 + 10 H 0.9727 1.0000 0.0273 0.9727 0.9727 -0.0000 + 11 H 0.9681 1.0000 0.0319 0.9977 0.9977 -0.0000 + 12 H 0.9956 1.0000 0.0044 0.9799 0.9799 -0.0000 + 13 H 0.9857 1.0000 0.0143 0.9754 0.9754 -0.0000 + 14 H 0.9814 1.0000 0.0186 0.9815 0.9815 -0.0000 + 15 H 0.9701 1.0000 0.0299 0.9907 0.9907 -0.0000 + 16 H 0.9997 1.0000 0.0003 0.9804 0.9804 -0.0000 + 17 H 0.9991 1.0000 0.0009 0.9804 0.9804 0.0000 + 18 H 0.9792 1.0000 0.0208 0.9854 0.9854 -0.0000 + 19 H 0.9795 1.0000 0.0205 0.9920 0.9920 0.0000 + 20 H 0.9910 1.0000 0.0090 0.9868 0.9868 -0.0000 + 21 H 0.9922 1.0000 0.0078 0.9885 0.9885 -0.0000 + 22 H 0.9786 1.0000 0.0214 0.9840 0.9840 -0.0000 + 23 H 0.9701 1.0000 0.0299 0.9744 0.9744 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0102 B( 0-C , 10-H ) : 0.9393 B( 0-C , 11-H ) : 0.9301 +B( 1-C , 2-C ) : 1.0239 B( 1-C , 12-H ) : 0.9469 B( 2-C , 3-C ) : 1.0464 +B( 2-C , 7-C ) : 1.0021 B( 2-C , 13-H ) : 0.8840 B( 3-C , 4-C ) : 1.0361 +B( 3-C , 14-H ) : 0.9169 B( 3-C , 15-H ) : 0.9025 B( 4-C , 5-C ) : 1.9147 +B( 4-C , 16-H ) : 0.9556 B( 5-C , 6-C ) : 1.0338 B( 5-C , 17-H ) : 0.9551 +B( 6-C , 7-C ) : 1.0396 B( 6-C , 18-H ) : 0.9177 B( 6-C , 19-H ) : 0.9004 +B( 7-C , 8-C ) : 1.0228 B( 7-C , 20-H ) : 0.9008 B( 8-C , 9-C ) : 1.9967 +B( 8-C , 21-H ) : 0.9439 B( 9-C , 22-H ) : 0.9404 B( 9-C , 23-H ) : 0.9401 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.204 sec +Sum of individual times .... 1.097 sec ( 91.1%) + +SCF preparation .... 0.403 sec ( 33.4%) +Fock matrix formation .... 0.605 sec ( 50.2%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.238 sec ( 39.3% of F) + XC integration .... 0.430 sec ( 71.0% of F) + Basis function eval. .... 0.142 sec ( 33.1% of XC) + Density eval. .... 0.086 sec ( 20.1% of XC) + XC-Functional eval. .... 0.023 sec ( 5.2% of XC) + XC-Potential eval. .... 0.091 sec ( 21.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.007 sec ( 0.5%) +Total Energy calculation .... 0.004 sec ( 0.3%) +Population analysis .... 0.028 sec ( 2.4%) +Orbital Transformation .... 0.006 sec ( 0.5%) +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: 14.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025382239 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639627361464 +------------------------- -------------------- + + *** 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 ... -0.057800 -0.116961 -0.348539 + +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 : -388.6142451221432452 Eh +Basis : AO + X Y Z +Electronic contribution: -0.824501277 -1.661133182 0.353593570 +Nuclear contribution : 0.751789929 1.521274025 -0.304848314 + ----------------------------------------- +Total Dipole Moment : -0.072711349 -0.139859156 0.048745256 + ----------------------------------------- +Magnitude (a.u.) : 0.164995830 +Magnitude (Debye) : 0.419386070 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.058170 0.040055 0.025505 +Rotational constants in MHz : 1743.894749 1200.821025 764.626759 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.150746 0.012320 0.065936 +x,y,z [Debye]: -0.383165 0.031314 0.167596 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.2 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.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 ... 63.952 sec (= 1.066 min) +Startup calculation ... 13.088 sec (= 0.218 min) 20.5 % +SCF iterations ... 32.990 sec (= 0.550 min) 51.6 % +Property calculations ... 0.696 sec (= 0.012 min) 1.1 % +SCF Gradient evaluation ... 17.114 sec (= 0.285 min) 26.8 % +Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 458 msec diff --git a/Butadien/p_{0,8}/orca_sscc.out b/Butadien/p_{0,8}/orca_sscc.out new file mode 100644 index 0000000..e2ef9a6 --- /dev/null +++ b/Butadien/p_{0,8}/orca_sscc.out @@ -0,0 +1,5478 @@ + + ***************** + * 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 13:04:08 2026 + * Host name: algochem-pc1 + * Process ID: 41863 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} + *********************************** + + + +*************************************** +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 2.624571 0.798448 -0.178190 + C 1.983769 -0.195257 0.461494 + C 0.532733 -0.591080 0.338001 + C 0.447635 -1.963595 -0.373672 + C -0.960298 -2.387293 -0.685828 + C -2.005204 -1.538924 -0.638636 + C -1.863510 -0.081564 -0.298926 + C -0.402917 0.433488 -0.344901 + C -0.350714 1.802248 0.285190 + C -0.379182 2.968514 -0.381652 + H 3.705045 0.955948 -0.034310 + H 2.105768 1.498465 -0.849792 + H 2.574552 -0.855532 1.124539 + H 0.140098 -0.743090 1.372457 + H 0.947860 -2.736694 0.250457 + H 1.047975 -1.923933 -1.312841 + H -1.124269 -3.442078 -0.965109 + H -3.020748 -1.910520 -0.858426 + H -2.483136 0.536619 -0.983875 + H -2.292033 0.109092 0.714067 + H -0.107143 0.517595 -1.415329 + H -0.344881 1.815440 1.391960 + H -0.385507 2.997841 -1.484856 + H -0.390463 3.935866 0.143974 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730 + 1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097 + 2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729 + 3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138 + 4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027 + 5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847 + 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 + 7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768 + 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931 + 9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218 + 10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837 + 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874 + 12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071 + 13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568 + 14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295 + 15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910 + 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792 + 17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190 + 18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254 + 19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391 + 20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584 + 21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423 + 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 + 23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344348336587 0.00000000 0.00000000 + C 2 1 0 1.509116245249 127.82535509 0.00000000 + C 3 2 1 1.548391925114 108.84146228 110.73375783 + C 4 3 2 1.503075745273 113.37840412 186.32334542 + C 5 4 3 1.346768574723 122.81336250 14.50002751 + C 6 5 4 1.503122830422 123.06107134 1.35582192 + C 3 2 1 1.546459068559 116.36613541 345.06227705 + C 8 3 2 1.507728012305 113.32632899 305.81582009 + C 9 8 3 1.343750372184 125.43648907 140.51123007 + H 1 2 3 1.101331816065 120.74251019 182.89256932 + H 1 2 3 1.100104358460 122.41498834 3.93561042 + H 2 1 3 1.106623829826 118.14210660 176.35772405 + H 3 2 1 1.116856525817 107.33322803 225.74432366 + H 4 3 2 1.112404657967 109.47827507 63.09980047 + H 4 3 2 1.115356266134 109.02097627 309.01087683 + H 5 4 3 1.103383778215 117.46704602 194.39821333 + H 6 5 4 1.103503895440 119.66415099 181.21864168 + H 7 6 5 1.111414294476 110.33093491 136.68403144 + H 7 6 5 1.116304837360 109.54166913 251.18366027 + H 8 3 2 1.113720049972 108.28716081 66.74686999 + H 9 8 3 1.106863986971 115.39614887 316.99878060 + H 10 9 8 1.103611863007 121.28236944 356.34546070 + H 10 9 8 1.100990392665 121.72681805 176.75909750 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540450184743 0.00000000 0.00000000 + C 2 1 0 2.851816407772 127.82535509 0.00000000 + C 3 2 1 2.926036686440 108.84146228 110.73375783 + C 4 3 2 2.840401517106 113.37840412 186.32334542 + C 5 4 3 2.545023771998 122.81336250 14.50002751 + C 6 5 4 2.840490495142 123.06107134 1.35582192 + C 3 2 1 2.922384116895 116.36613541 345.06227705 + C 8 3 2 2.849193027698 113.32632899 305.81582009 + C 9 8 3 2.539320195782 125.43648907 140.51123007 + H 1 2 3 2.081215514936 120.74251019 182.89256932 + H 1 2 3 2.078895956222 122.41498834 3.93561042 + H 2 1 3 2.091215971642 118.14210660 176.35772405 + H 3 2 1 2.110552964678 107.33322803 225.74432366 + H 4 3 2 2.102140153656 109.47827507 63.09980047 + H 4 3 2 2.107717884747 109.02097627 309.01087683 + H 5 4 3 2.085093161437 117.46704602 194.39821333 + H 6 5 4 2.085320150098 119.66415099 181.21864168 + H 7 6 5 2.100268637885 110.33093491 136.68403144 + H 7 6 5 2.109510424582 109.54166913 251.18366027 + H 8 3 2 2.104625884304 108.28716081 66.74686999 + H 9 8 3 2.091669802875 115.39614887 316.99878060 + H 10 9 8 2.085524179230 121.28236944 356.34546070 + H 10 9 8 2.080570318216 121.72681805 176.75909750 + +--------------------- +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 ... 71821 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 105547 + la=0 lb=0: 10757 shell pairs + la=1 lb=0: 17270 shell pairs + la=1 lb=1: 7043 shell pairs + la=2 lb=0: 10501 shell pairs + la=2 lb=1: 8532 shell pairs + la=2 lb=2: 2596 shell pairs + la=3 lb=0: 4934 shell pairs + la=3 lb=1: 3989 shell pairs + la=3 lb=2: 2379 shell pairs + la=3 lb=3: 603 shell pairs + la=4 lb=0: 1235 shell pairs + la=4 lb=1: 1011 shell pairs + la=4 lb=2: 623 shell pairs + la=4 lb=3: 302 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 = 94.01 + MB left = 4001.99 + 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= 510.626015616520 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.695e-06 +Time for diagonalization ... 0.150 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.104 sec +Total time needed ... 0.264 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 ... 109333 +Total number of batches ... 1720 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4556 +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: 197.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 510.6260156165 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 = 73.992229259 + EX = -55.176523251 + EC = -2.413953765 + EX+EC = -57.590477016 +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: 167.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.8040048804848539 0.00e+00 6.85e-04 2.96e-02 1.54e-01 0.700 5.9 + 2 -388.9296611944715778 -1.26e-01 5.18e-04 1.82e-02 7.54e-02 0.700 6.0 + ***Turning on AO-DIIS*** + 3 -388.9747310927814397 -4.51e-02 2.28e-04 8.25e-03 2.47e-02 0.700 5.6 + 4 -389.0007654043993170 -2.60e-02 4.37e-04 1.31e-02 9.77e-03 0.000 5.5 + 5 -389.0593920238937926 -5.86e-02 9.99e-05 2.58e-03 6.78e-03 0.000 5.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0600184887883870 -6.26e-04 3.98e-05 7.99e-04 1.61e-03 5.7 + *** Restarting incremental Fock matrix formation *** + 7 -389.0600669967948306 -4.85e-05 5.12e-05 1.48e-03 2.38e-04 5.7 + 8 -389.0600685562200169 -1.56e-06 1.66e-05 4.58e-04 4.28e-04 4.7 + 9 -389.0600712925555626 -2.74e-06 1.66e-05 3.98e-04 3.13e-04 4.8 + 10 -389.0600713078430317 -1.53e-08 4.35e-06 1.50e-04 1.17e-04 4.6 + 11 -389.0600731395528555 -1.83e-06 5.44e-06 1.40e-04 2.47e-05 4.6 + 12 -389.0600732155612604 -7.60e-08 1.70e-06 4.59e-05 1.66e-05 4.4 + 13 -389.0600728075354482 4.08e-07 2.19e-06 4.65e-05 1.68e-05 4.3 + 14 -389.0600728563071016 -4.88e-08 1.09e-06 4.70e-05 2.29e-05 4.2 + 15 -389.0600730449358480 -1.89e-07 1.86e-06 8.18e-05 2.59e-06 4.1 + 16 -389.0600727210721743 3.24e-07 1.43e-06 5.14e-05 2.63e-06 4.2 + 17 -389.0600728333030247 -1.12e-07 2.20e-06 9.65e-05 8.72e-07 4.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.06007272405645 Eh -10586.86280 eV + +Components: +Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV +Electronic Energy : -899.68608834057625 Eh -24481.70309 eV +One Electron Energy: -1536.12776714295796 Eh -41800.16162 eV +Two Electron Energy: 636.44167880238172 Eh 17318.45853 eV + +Virial components: +Potential Energy : -775.86205517130941 Eh -21112.27985 eV +Kinetic Energy : 386.80198244725295 Eh 10525.41704 eV +Virial Ratio : 2.00583784566593 + +DFT components: +N(Alpha) : 37.000042099832 electrons +N(Beta) : 37.000042099832 electrons +N(Total) : 74.000084199663 electrons +E(X) : -56.437867146391 Eh +E(C) : -2.408499875369 Eh +E(XC) : -58.846367021760 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.1223e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.6493e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1967e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6096e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.7234e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7543e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902156 -269.4514 + 1 2.0000 -9.900372 -269.4028 + 2 2.0000 -9.893706 -269.2214 + 3 2.0000 -9.893283 -269.2099 + 4 2.0000 -9.892576 -269.1907 + 5 2.0000 -9.891013 -269.1481 + 6 2.0000 -9.886201 -269.0172 + 7 2.0000 -9.885585 -269.0004 + 8 2.0000 -9.880193 -268.8537 + 9 2.0000 -9.878015 -268.7945 + 10 2.0000 -0.774888 -21.0858 + 11 2.0000 -0.710327 -19.3290 + 12 2.0000 -0.707201 -19.2439 + 13 2.0000 -0.659089 -17.9347 + 14 2.0000 -0.645556 -17.5665 + 15 2.0000 -0.564389 -15.3578 + 16 2.0000 -0.561890 -15.2898 + 17 2.0000 -0.505959 -13.7679 + 18 2.0000 -0.484293 -13.1783 + 19 2.0000 -0.466565 -12.6959 + 20 2.0000 -0.435931 -11.8623 + 21 2.0000 -0.420314 -11.4373 + 22 2.0000 -0.400129 -10.8881 + 23 2.0000 -0.391692 -10.6585 + 24 2.0000 -0.375388 -10.2148 + 25 2.0000 -0.366643 -9.9769 + 26 2.0000 -0.359135 -9.7726 + 27 2.0000 -0.349712 -9.5161 + 28 2.0000 -0.335079 -9.1180 + 29 2.0000 -0.319152 -8.6846 + 30 2.0000 -0.314899 -8.5688 + 31 2.0000 -0.294369 -8.0102 + 32 2.0000 -0.281591 -7.6625 + 33 2.0000 -0.275724 -7.5028 + 34 2.0000 -0.234392 -6.3781 + 35 2.0000 -0.221721 -6.0333 + 36 2.0000 -0.215771 -5.8714 + 37 0.0000 -0.034603 -0.9416 + 38 0.0000 -0.029884 -0.8132 + 39 0.0000 -0.024607 -0.6696 + 40 0.0000 -0.010593 -0.2883 + 41 0.0000 -0.003661 -0.0996 + 42 0.0000 0.003835 0.1044 + 43 0.0000 0.005245 0.1427 + 44 0.0000 0.023598 0.6421 + 45 0.0000 0.027464 0.7473 + 46 0.0000 0.033487 0.9112 + 47 0.0000 0.036915 1.0045 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.214493 + 1 C : -0.132053 + 2 C : -0.017933 + 3 C : -0.206253 + 4 C : -0.126072 + 5 C : -0.121010 + 6 C : -0.192956 + 7 C : 0.039371 + 8 C : -0.093328 + 9 C : -0.255556 + 10 H : 0.106929 + 11 H : 0.086949 + 12 H : 0.078471 + 13 H : 0.093673 + 14 H : 0.091477 + 15 H : 0.118361 + 16 H : 0.093155 + 17 H : 0.094664 + 18 H : 0.098675 + 19 H : 0.109017 + 20 H : 0.078663 + 21 H : 0.081288 + 22 H : 0.089690 + 23 H : 0.099271 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.226767 s : 3.226767 + pz : 0.972059 p : 2.923272 + px : 0.987986 + py : 0.963227 + dz2 : 0.008496 d : 0.058601 + dxz : 0.007860 + dyz : 0.011155 + dx2y2 : 0.018116 + dxy : 0.012973 + f0 : 0.000417 f : 0.005413 + f+1 : 0.000533 + f-1 : 0.001055 + f+2 : 0.000834 + f-2 : 0.000919 + f+3 : 0.000788 + f-3 : 0.000866 + g0 : 0.000035 g : 0.000440 + g+1 : 0.000019 + g-1 : 0.000020 + g+2 : 0.000024 + g-2 : 0.000075 + g+3 : 0.000088 + g-3 : 0.000044 + g+4 : 0.000072 + g-4 : 0.000062 + + 1 C s : 3.210550 s : 3.210550 + pz : 0.952213 p : 2.813704 + px : 0.919200 + py : 0.942291 + dz2 : 0.011205 d : 0.099361 + dxz : 0.025203 + dyz : 0.013791 + dx2y2 : 0.021801 + dxy : 0.027360 + f0 : 0.000786 f : 0.007969 + f+1 : 0.000590 + f-1 : 0.001155 + f+2 : 0.001365 + f-2 : 0.001149 + f+3 : 0.001265 + f-3 : 0.001659 + g0 : 0.000035 g : 0.000469 + g+1 : 0.000030 + g-1 : 0.000022 + g+2 : 0.000022 + g-2 : 0.000080 + g+3 : 0.000078 + g-3 : 0.000061 + g+4 : 0.000068 + g-4 : 0.000072 + + 2 C s : 3.150914 s : 3.150914 + pz : 0.996516 p : 2.695863 + px : 0.832504 + py : 0.866842 + dz2 : 0.038024 d : 0.161437 + dxz : 0.029922 + dyz : 0.023415 + dx2y2 : 0.038825 + dxy : 0.031251 + f0 : 0.000892 f : 0.009261 + f+1 : 0.000973 + f-1 : 0.001487 + f+2 : 0.001255 + f-2 : 0.001097 + f+3 : 0.001960 + f-3 : 0.001597 + g0 : 0.000046 g : 0.000459 + g+1 : 0.000064 + g-1 : 0.000045 + g+2 : 0.000047 + g-2 : 0.000034 + g+3 : 0.000046 + g-3 : 0.000052 + g+4 : 0.000064 + g-4 : 0.000061 + + 3 C s : 3.264094 s : 3.264094 + pz : 0.982946 p : 2.816812 + px : 0.922834 + py : 0.911031 + dz2 : 0.019484 d : 0.117953 + dxz : 0.033088 + dyz : 0.017482 + dx2y2 : 0.018066 + dxy : 0.029833 + f0 : 0.000627 f : 0.006949 + f+1 : 0.000855 + f-1 : 0.001004 + f+2 : 0.001053 + f-2 : 0.000864 + f+3 : 0.001492 + f-3 : 0.001053 + g0 : 0.000035 g : 0.000447 + g+1 : 0.000054 + g-1 : 0.000032 + g+2 : 0.000080 + g-2 : 0.000027 + g+3 : 0.000070 + g-3 : 0.000054 + g+4 : 0.000047 + g-4 : 0.000048 + + 4 C s : 3.167630 s : 3.167630 + pz : 0.972129 p : 2.848820 + px : 0.888326 + py : 0.988365 + dz2 : 0.005843 d : 0.101185 + dxz : 0.024850 + dyz : 0.009475 + dx2y2 : 0.037805 + dxy : 0.023211 + f0 : 0.001162 f : 0.007958 + f+1 : 0.000777 + f-1 : 0.000550 + f+2 : 0.000659 + f-2 : 0.001104 + f+3 : 0.002085 + f-3 : 0.001620 + g0 : 0.000014 g : 0.000480 + g+1 : 0.000042 + g-1 : 0.000028 + g+2 : 0.000019 + g-2 : 0.000029 + g+3 : 0.000031 + g-3 : 0.000071 + g+4 : 0.000125 + g-4 : 0.000120 + + 5 C s : 3.159715 s : 3.159715 + pz : 0.970353 p : 2.851818 + px : 0.982020 + py : 0.899445 + dz2 : 0.007846 d : 0.101062 + dxz : 0.011123 + dyz : 0.021015 + dx2y2 : 0.032841 + dxy : 0.028238 + f0 : 0.001080 f : 0.007936 + f+1 : 0.000591 + f-1 : 0.000913 + f+2 : 0.000732 + f-2 : 0.000873 + f+3 : 0.002442 + f-3 : 0.001305 + g0 : 0.000017 g : 0.000479 + g+1 : 0.000032 + g-1 : 0.000030 + g+2 : 0.000025 + g-2 : 0.000030 + g+3 : 0.000022 + g-3 : 0.000075 + g+4 : 0.000114 + g-4 : 0.000135 + + 6 C s : 3.259331 s : 3.259331 + pz : 1.010755 p : 2.811441 + px : 0.914219 + py : 0.886466 + dz2 : 0.019097 d : 0.114845 + dxz : 0.023053 + dyz : 0.023606 + dx2y2 : 0.018518 + dxy : 0.030571 + f0 : 0.000908 f : 0.006893 + f+1 : 0.000662 + f-1 : 0.000691 + f+2 : 0.000962 + f-2 : 0.000795 + f+3 : 0.001780 + f-3 : 0.001096 + g0 : 0.000051 g : 0.000446 + g+1 : 0.000064 + g-1 : 0.000045 + g+2 : 0.000051 + g-2 : 0.000035 + g+3 : 0.000023 + g-3 : 0.000043 + g+4 : 0.000068 + g-4 : 0.000066 + + 7 C s : 3.088200 s : 3.088200 + pz : 1.005651 p : 2.704861 + px : 0.854921 + py : 0.844288 + dz2 : 0.039091 d : 0.157822 + dxz : 0.028124 + dyz : 0.020461 + dx2y2 : 0.037962 + dxy : 0.032183 + f0 : 0.001062 f : 0.009286 + f+1 : 0.000813 + f-1 : 0.001482 + f+2 : 0.001388 + f-2 : 0.000893 + f+3 : 0.002125 + f-3 : 0.001524 + g0 : 0.000068 g : 0.000460 + g+1 : 0.000061 + g-1 : 0.000048 + g+2 : 0.000036 + g-2 : 0.000029 + g+3 : 0.000037 + g-3 : 0.000048 + g+4 : 0.000066 + g-4 : 0.000068 + + 8 C s : 3.175332 s : 3.175332 + pz : 0.978675 p : 2.802937 + px : 0.935000 + py : 0.889262 + dz2 : 0.032841 d : 0.106476 + dxz : 0.006380 + dyz : 0.020854 + dx2y2 : 0.020662 + dxy : 0.025739 + f0 : 0.001007 f : 0.008111 + f+1 : 0.000072 + f-1 : 0.002459 + f+2 : 0.000998 + f-2 : 0.000909 + f+3 : 0.001613 + f-3 : 0.001052 + g0 : 0.000117 g : 0.000472 + g+1 : 0.000011 + g-1 : 0.000079 + g+2 : 0.000052 + g-2 : 0.000004 + g+3 : 0.000076 + g-3 : 0.000068 + g+4 : 0.000021 + g-4 : 0.000044 + + 9 C s : 3.256959 s : 3.256959 + pz : 0.993848 p : 2.934225 + px : 0.985763 + py : 0.954614 + dz2 : 0.019869 d : 0.058507 + dxz : 0.002662 + dyz : 0.014812 + dx2y2 : 0.011891 + dxy : 0.009274 + f0 : 0.001017 f : 0.005426 + f+1 : 0.000046 + f-1 : 0.001297 + f+2 : 0.000876 + f-2 : 0.000503 + f+3 : 0.000908 + f-3 : 0.000779 + g0 : 0.000120 g : 0.000439 + g+1 : 0.000009 + g-1 : 0.000081 + g+2 : 0.000044 + g-2 : 0.000003 + g+3 : 0.000064 + g-3 : 0.000077 + g+4 : 0.000018 + g-4 : 0.000023 + + 10 H s : 0.847182 s : 0.847182 + pz : 0.015684 p : 0.042189 + px : 0.012525 + py : 0.013981 + dz2 : 0.000187 d : 0.003671 + dxz : 0.001426 + dyz : 0.000110 + dx2y2 : 0.000590 + dxy : 0.001358 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000009 + + 11 H s : 0.859107 s : 0.859107 + pz : 0.016467 p : 0.049887 + px : 0.017627 + py : 0.015794 + dz2 : 0.001066 d : 0.004027 + dxz : 0.000636 + dyz : 0.000673 + dx2y2 : 0.001031 + dxy : 0.000620 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000004 + + 12 H s : 0.874104 s : 0.874104 + pz : 0.016240 p : 0.043628 + px : 0.012770 + py : 0.014617 + dz2 : 0.001060 d : 0.003768 + dxz : 0.000566 + dyz : 0.000591 + dx2y2 : 0.001040 + dxy : 0.000511 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000004 + f-3 : 0.000003 + + 13 H s : 0.851993 s : 0.851993 + pz : 0.018283 p : 0.049986 + px : 0.015894 + py : 0.015808 + dz2 : 0.000869 d : 0.004312 + dxz : 0.001045 + dyz : 0.001590 + dx2y2 : 0.000447 + dxy : 0.000362 + f0 : 0.000008 f : 0.000036 + f+1 : 0.000005 + f-1 : 0.000012 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000001 + + 14 H s : 0.862949 s : 0.862949 + pz : 0.012880 p : 0.041374 + px : 0.015084 + py : 0.013409 + dz2 : 0.001158 d : 0.004162 + dxz : 0.000578 + dyz : 0.000624 + dx2y2 : 0.001227 + dxy : 0.000576 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000003 + f-1 : 0.000011 + f+2 : 0.000008 + f-2 : 0.000004 + f+3 : 0.000004 + f-3 : 0.000007 + + 15 H s : 0.832994 s : 0.832994 + pz : 0.014372 p : 0.044302 + px : 0.015818 + py : 0.014112 + dz2 : 0.001228 d : 0.004305 + dxz : 0.000611 + dyz : 0.001410 + dx2y2 : 0.000569 + dxy : 0.000488 + f0 : 0.000010 f : 0.000038 + f+1 : 0.000003 + f-1 : 0.000009 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 16 H s : 0.860153 s : 0.860153 + pz : 0.017514 p : 0.042950 + px : 0.011556 + py : 0.013879 + dz2 : 0.000410 d : 0.003714 + dxz : 0.000153 + dyz : 0.001201 + dx2y2 : 0.000615 + dxy : 0.001336 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000000 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000008 + f-3 : 0.000003 + + 17 H s : 0.858390 s : 0.858390 + pz : 0.018369 p : 0.043185 + px : 0.012935 + py : 0.011881 + dz2 : 0.000295 d : 0.003732 + dxz : 0.001296 + dyz : 0.000186 + dx2y2 : 0.000904 + dxy : 0.001052 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000007 + f-3 : 0.000004 + + 18 H s : 0.855392 s : 0.855392 + pz : 0.014322 p : 0.041694 + px : 0.014194 + py : 0.013178 + dz2 : 0.001408 d : 0.004202 + dxz : 0.000541 + dyz : 0.000501 + dx2y2 : 0.001275 + dxy : 0.000477 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000006 + f-1 : 0.000007 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000004 + + 19 H s : 0.841679 s : 0.841679 + pz : 0.014786 p : 0.045000 + px : 0.014073 + py : 0.016142 + dz2 : 0.001161 d : 0.004266 + dxz : 0.000978 + dyz : 0.001374 + dx2y2 : 0.000478 + dxy : 0.000274 + f0 : 0.000014 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000000 + + 20 H s : 0.867327 s : 0.867327 + pz : 0.017256 p : 0.049569 + px : 0.015887 + py : 0.016425 + dz2 : 0.000819 d : 0.004405 + dxz : 0.001256 + dyz : 0.001707 + dx2y2 : 0.000343 + dxy : 0.000280 + f0 : 0.000008 f : 0.000035 + f+1 : 0.000008 + f-1 : 0.000013 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 21 H s : 0.867359 s : 0.867359 + pz : 0.017933 p : 0.047471 + px : 0.017551 + py : 0.011987 + dz2 : 0.000679 d : 0.003854 + dxz : 0.001413 + dyz : 0.001602 + dx2y2 : 0.000090 + dxy : 0.000070 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000015 + f-1 : 0.000011 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.862037 s : 0.862037 + pz : 0.015010 p : 0.044546 + px : 0.018561 + py : 0.010974 + dz2 : 0.000694 d : 0.003699 + dxz : 0.001418 + dyz : 0.001496 + dx2y2 : 0.000063 + dxy : 0.000029 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000015 + f-1 : 0.000011 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 23 H s : 0.851968 s : 0.851968 + pz : 0.012080 p : 0.044944 + px : 0.018954 + py : 0.013910 + dz2 : 0.000821 d : 0.003788 + dxz : 0.000231 + dyz : 0.000857 + dx2y2 : 0.000622 + dxy : 0.001257 + f0 : 0.000000 f : 0.000029 + f+1 : 0.000000 + f-1 : 0.000009 + f+2 : 0.000001 + f-2 : 0.000005 + f+3 : 0.000011 + f-3 : 0.000002 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.257091 + 1 C : 0.084175 + 2 C : -0.026774 + 3 C : 0.136632 + 4 C : 0.098445 + 5 C : 0.098880 + 6 C : 0.137905 + 7 C : -0.028214 + 8 C : 0.081380 + 9 C : 0.251688 + 10 H : -0.108926 + 11 H : -0.108287 + 12 H : -0.082245 + 13 H : -0.044558 + 14 H : -0.058842 + 15 H : -0.055988 + 16 H : -0.089011 + 17 H : -0.088479 + 18 H : -0.057303 + 19 H : -0.056830 + 20 H : -0.046164 + 21 H : -0.076430 + 22 H : -0.106720 + 23 H : -0.111425 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.616658 s : 2.616658 + pz : 0.867517 p : 2.755142 + px : 0.966666 + py : 0.920960 + dz2 : 0.044718 d : 0.338028 + dxz : 0.041623 + dyz : 0.073675 + dx2y2 : 0.098725 + dxy : 0.079287 + f0 : 0.001936 f : 0.031311 + f+1 : 0.004060 + f-1 : 0.003741 + f+2 : 0.005035 + f-2 : 0.004742 + f+3 : 0.004531 + f-3 : 0.007265 + g0 : 0.000230 g : 0.001769 + g+1 : 0.000146 + g-1 : 0.000172 + g+2 : 0.000102 + g-2 : 0.000203 + g+3 : 0.000213 + g-3 : 0.000355 + g+4 : 0.000235 + g-4 : 0.000111 + + 1 C s : 2.606617 s : 2.606617 + pz : 0.861909 p : 2.724401 + px : 0.937085 + py : 0.925407 + dz2 : 0.056936 d : 0.535108 + dxz : 0.117835 + dyz : 0.081956 + dx2y2 : 0.130363 + dxy : 0.148017 + f0 : 0.004579 f : 0.047205 + f+1 : 0.004883 + f-1 : 0.004213 + f+2 : 0.008395 + f-2 : 0.005747 + f+3 : 0.007325 + f-3 : 0.012063 + g0 : 0.000284 g : 0.002494 + g+1 : 0.000281 + g-1 : 0.000174 + g+2 : 0.000111 + g-2 : 0.000247 + g+3 : 0.000253 + g-3 : 0.000431 + g+4 : 0.000411 + g-4 : 0.000302 + + 2 C s : 2.537729 s : 2.537729 + pz : 0.912995 p : 2.726863 + px : 0.920281 + py : 0.893587 + dz2 : 0.141385 d : 0.692572 + dxz : 0.120816 + dyz : 0.111176 + dx2y2 : 0.169993 + dxy : 0.149202 + f0 : 0.006803 f : 0.067574 + f+1 : 0.007659 + f-1 : 0.009813 + f+2 : 0.009656 + f-2 : 0.008596 + f+3 : 0.013296 + f-3 : 0.011751 + g0 : 0.000160 g : 0.002038 + g+1 : 0.000228 + g-1 : 0.000121 + g+2 : 0.000186 + g-2 : 0.000193 + g+3 : 0.000276 + g-3 : 0.000229 + g+4 : 0.000320 + g-4 : 0.000325 + + 3 C s : 2.537582 s : 2.537582 + pz : 0.916149 p : 2.722140 + px : 0.915426 + py : 0.890565 + dz2 : 0.083350 d : 0.549309 + dxz : 0.126269 + dyz : 0.096248 + dx2y2 : 0.116212 + dxy : 0.127231 + f0 : 0.005448 f : 0.052871 + f+1 : 0.006892 + f-1 : 0.006695 + f+2 : 0.007175 + f-2 : 0.006984 + f+3 : 0.011264 + f-3 : 0.008412 + g0 : 0.000153 g : 0.001466 + g+1 : 0.000123 + g-1 : 0.000099 + g+2 : 0.000215 + g-2 : 0.000045 + g+3 : 0.000228 + g-3 : 0.000120 + g+4 : 0.000266 + g-4 : 0.000218 + + 4 C s : 2.604087 s : 2.604087 + pz : 0.797137 p : 2.725388 + px : 0.962910 + py : 0.965342 + dz2 : 0.038038 d : 0.521433 + dxz : 0.113562 + dyz : 0.036712 + dx2y2 : 0.197678 + dxy : 0.135444 + f0 : 0.003353 f : 0.048158 + f+1 : 0.004543 + f-1 : 0.002218 + f+2 : 0.003755 + f-2 : 0.008244 + f+3 : 0.015118 + f-3 : 0.010928 + g0 : 0.000119 g : 0.002489 + g+1 : 0.000413 + g-1 : 0.000221 + g+2 : 0.000284 + g-2 : 0.000236 + g+3 : 0.000124 + g-3 : 0.000191 + g+4 : 0.000409 + g-4 : 0.000492 + + 5 C s : 2.604093 s : 2.604093 + pz : 0.793336 p : 2.725098 + px : 0.987888 + py : 0.943874 + dz2 : 0.045092 d : 0.521324 + dxz : 0.042013 + dyz : 0.099248 + dx2y2 : 0.184026 + dxy : 0.150945 + f0 : 0.002934 f : 0.048116 + f+1 : 0.002873 + f-1 : 0.004860 + f+2 : 0.004816 + f-2 : 0.006418 + f+3 : 0.016648 + f-3 : 0.009567 + g0 : 0.000146 g : 0.002489 + g+1 : 0.000298 + g-1 : 0.000276 + g+2 : 0.000369 + g-2 : 0.000238 + g+3 : 0.000089 + g-3 : 0.000177 + g+4 : 0.000275 + g-4 : 0.000622 + + 6 C s : 2.537571 s : 2.537571 + pz : 0.927252 p : 2.721423 + px : 0.880434 + py : 0.913737 + dz2 : 0.082008 d : 0.548850 + dxz : 0.106141 + dyz : 0.099259 + dx2y2 : 0.123871 + dxy : 0.137571 + f0 : 0.005917 f : 0.052785 + f+1 : 0.005597 + f-1 : 0.005663 + f+2 : 0.007139 + f-2 : 0.007396 + f+3 : 0.012263 + f-3 : 0.008809 + g0 : 0.000079 g : 0.001466 + g+1 : 0.000159 + g-1 : 0.000113 + g+2 : 0.000149 + g-2 : 0.000098 + g+3 : 0.000109 + g-3 : 0.000189 + g+4 : 0.000302 + g-4 : 0.000270 + + 7 C s : 2.535451 s : 2.535451 + pz : 0.924768 p : 2.733140 + px : 0.893951 + py : 0.914422 + dz2 : 0.150152 d : 0.689394 + dxz : 0.109878 + dyz : 0.114128 + dx2y2 : 0.162813 + dxy : 0.152423 + f0 : 0.007407 f : 0.068218 + f+1 : 0.006592 + f-1 : 0.010392 + f+2 : 0.010424 + f-2 : 0.007991 + f+3 : 0.014358 + f-3 : 0.011055 + g0 : 0.000181 g : 0.002010 + g+1 : 0.000200 + g-1 : 0.000101 + g+2 : 0.000209 + g-2 : 0.000192 + g+3 : 0.000237 + g-3 : 0.000230 + g+4 : 0.000335 + g-4 : 0.000325 + + 8 C s : 2.605559 s : 2.605559 + pz : 0.964513 p : 2.719399 + px : 0.762334 + py : 0.992552 + dz2 : 0.162991 d : 0.542491 + dxz : 0.020976 + dyz : 0.143825 + dx2y2 : 0.099031 + dxy : 0.115667 + f0 : 0.005019 f : 0.048705 + f+1 : 0.000187 + f-1 : 0.017506 + f+2 : 0.006230 + f-2 : 0.007632 + f+3 : 0.005931 + f-3 : 0.006198 + g0 : 0.000312 g : 0.002467 + g+1 : 0.000021 + g-1 : 0.000202 + g+2 : 0.000501 + g-2 : 0.000023 + g+3 : 0.000258 + g-3 : 0.000414 + g+4 : 0.000257 + g-4 : 0.000478 + + 9 C s : 2.620728 s : 2.620728 + pz : 0.965469 p : 2.759950 + px : 0.794979 + py : 0.999502 + dz2 : 0.116739 d : 0.334780 + dxz : 0.011214 + dyz : 0.107549 + dx2y2 : 0.066619 + dxy : 0.032660 + f0 : 0.004476 f : 0.031088 + f+1 : 0.000206 + f-1 : 0.010532 + f+2 : 0.004940 + f-2 : 0.004401 + f+3 : 0.002283 + f-3 : 0.004250 + g0 : 0.000238 g : 0.001766 + g+1 : 0.000023 + g-1 : 0.000174 + g+2 : 0.000326 + g-2 : 0.000039 + g+3 : 0.000118 + g-3 : 0.000345 + g+4 : 0.000214 + g-4 : 0.000289 + + 10 H s : 0.811388 s : 0.811388 + pz : 0.064911 p : 0.237913 + px : 0.111463 + py : 0.061539 + dz2 : 0.004632 d : 0.058029 + dxz : 0.019177 + dyz : 0.000918 + dx2y2 : 0.013155 + dxy : 0.020147 + f0 : 0.000199 f : 0.001597 + f+1 : 0.000178 + f-1 : 0.000037 + f+2 : 0.000316 + f-2 : 0.000059 + f+3 : 0.000320 + f-3 : 0.000488 + + 11 H s : 0.798035 s : 0.798035 + pz : 0.085571 p : 0.249773 + px : 0.080319 + py : 0.083884 + dz2 : 0.013995 d : 0.058880 + dxz : 0.009453 + dyz : 0.011957 + dx2y2 : 0.013826 + dxy : 0.009648 + f0 : 0.000152 f : 0.001599 + f+1 : 0.000153 + f-1 : 0.000328 + f+2 : 0.000351 + f-2 : 0.000240 + f+3 : 0.000154 + f-3 : 0.000221 + + 12 H s : 0.791453 s : 0.791453 + pz : 0.080246 p : 0.229724 + px : 0.070039 + py : 0.079439 + dz2 : 0.013512 d : 0.059451 + dxz : 0.010111 + dyz : 0.011461 + dx2y2 : 0.014495 + dxy : 0.009872 + f0 : 0.000148 f : 0.001616 + f+1 : 0.000191 + f-1 : 0.000277 + f+2 : 0.000356 + f-2 : 0.000245 + f+3 : 0.000181 + f-3 : 0.000217 + + 13 H s : 0.748755 s : 0.748755 + pz : 0.107739 p : 0.229685 + px : 0.063994 + py : 0.057952 + dz2 : 0.019308 d : 0.064428 + dxz : 0.017330 + dyz : 0.020505 + dx2y2 : 0.003896 + dxy : 0.003389 + f0 : 0.000490 f : 0.001690 + f+1 : 0.000356 + f-1 : 0.000461 + f+2 : 0.000190 + f-2 : 0.000166 + f+3 : 0.000010 + f-3 : 0.000017 + + 14 H s : 0.765536 s : 0.765536 + pz : 0.078627 p : 0.229681 + px : 0.071156 + py : 0.079898 + dz2 : 0.014885 d : 0.061975 + dxz : 0.008907 + dyz : 0.011784 + dx2y2 : 0.015431 + dxy : 0.010969 + f0 : 0.000133 f : 0.001650 + f+1 : 0.000120 + f-1 : 0.000386 + f+2 : 0.000303 + f-2 : 0.000254 + f+3 : 0.000194 + f-3 : 0.000260 + + 15 H s : 0.759054 s : 0.759054 + pz : 0.098174 p : 0.233117 + px : 0.077732 + py : 0.057210 + dz2 : 0.018462 d : 0.062183 + dxz : 0.014214 + dyz : 0.016873 + dx2y2 : 0.006963 + dxy : 0.005671 + f0 : 0.000397 f : 0.001635 + f+1 : 0.000311 + f-1 : 0.000287 + f+2 : 0.000267 + f-2 : 0.000281 + f+3 : 0.000053 + f-3 : 0.000038 + + 16 H s : 0.798118 s : 0.798118 + pz : 0.069141 p : 0.230297 + px : 0.053383 + py : 0.107774 + dz2 : 0.006257 d : 0.058968 + dxz : 0.001704 + dyz : 0.017563 + dx2y2 : 0.013774 + dxy : 0.019669 + f0 : 0.000138 f : 0.001628 + f+1 : 0.000022 + f-1 : 0.000279 + f+2 : 0.000297 + f-2 : 0.000112 + f+3 : 0.000470 + f-3 : 0.000311 + + 17 H s : 0.797666 s : 0.797666 + pz : 0.067655 p : 0.230196 + px : 0.102867 + py : 0.059674 + dz2 : 0.005446 d : 0.058989 + dxz : 0.016682 + dyz : 0.002696 + dx2y2 : 0.016649 + dxy : 0.017516 + f0 : 0.000164 f : 0.001628 + f+1 : 0.000211 + f-1 : 0.000046 + f+2 : 0.000236 + f-2 : 0.000155 + f+3 : 0.000472 + f-3 : 0.000344 + + 18 H s : 0.763886 s : 0.763886 + pz : 0.082352 p : 0.229413 + px : 0.072578 + py : 0.074483 + dz2 : 0.017802 d : 0.062346 + dxz : 0.010078 + dyz : 0.009688 + dx2y2 : 0.015020 + dxy : 0.009757 + f0 : 0.000219 f : 0.001658 + f+1 : 0.000225 + f-1 : 0.000256 + f+2 : 0.000324 + f-2 : 0.000238 + f+3 : 0.000214 + f-3 : 0.000182 + + 19 H s : 0.759607 s : 0.759607 + pz : 0.106714 p : 0.233531 + px : 0.063816 + py : 0.063001 + dz2 : 0.018598 d : 0.062061 + dxz : 0.017066 + dyz : 0.018297 + dx2y2 : 0.005057 + dxy : 0.003042 + f0 : 0.000490 f : 0.001632 + f+1 : 0.000331 + f-1 : 0.000352 + f+2 : 0.000243 + f-2 : 0.000173 + f+3 : 0.000031 + f-3 : 0.000012 + + 20 H s : 0.752262 s : 0.752262 + pz : 0.114247 p : 0.228160 + px : 0.060690 + py : 0.053223 + dz2 : 0.018979 d : 0.064041 + dxz : 0.019225 + dyz : 0.021717 + dx2y2 : 0.002295 + dxy : 0.001826 + f0 : 0.000489 f : 0.001699 + f+1 : 0.000436 + f-1 : 0.000539 + f+2 : 0.000120 + f-2 : 0.000103 + f+3 : 0.000004 + f-3 : 0.000007 + + 21 H s : 0.787106 s : 0.787106 + pz : 0.118017 p : 0.228340 + px : 0.059759 + py : 0.050563 + dz2 : 0.018027 d : 0.059372 + dxz : 0.018309 + dyz : 0.022625 + dx2y2 : 0.000301 + dxy : 0.000111 + f0 : 0.000433 f : 0.001613 + f+1 : 0.000529 + f-1 : 0.000639 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.807567 s : 0.807567 + pz : 0.116539 p : 0.239077 + px : 0.067270 + py : 0.055269 + dz2 : 0.016779 d : 0.058487 + dxz : 0.019323 + dyz : 0.022145 + dx2y2 : 0.000163 + dxy : 0.000077 + f0 : 0.000411 f : 0.001588 + f+1 : 0.000549 + f-1 : 0.000614 + f+2 : 0.000006 + f-2 : 0.000008 + f+3 : 0.000000 + f-3 : 0.000000 + + 23 H s : 0.813414 s : 0.813414 + pz : 0.072102 p : 0.238375 + px : 0.070103 + py : 0.096170 + dz2 : 0.012237 d : 0.058038 + dxz : 0.003850 + dyz : 0.014834 + dx2y2 : 0.011552 + dxy : 0.015565 + f0 : 0.000098 f : 0.001597 + f+1 : 0.000000 + f-1 : 0.000503 + f+2 : 0.000238 + f-2 : 0.000218 + f+3 : 0.000348 + f-3 : 0.000193 + + + + ***************************** + * 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 6.2145 6.0000 -0.2145 3.9121 3.9121 -0.0000 + 1 C 6.1321 6.0000 -0.1321 3.9112 3.9112 -0.0000 + 2 C 6.0179 6.0000 -0.0179 3.7650 3.7650 0.0000 + 3 C 6.2063 6.0000 -0.2063 3.9230 3.9230 0.0000 + 4 C 6.1261 6.0000 -0.1261 3.9588 3.9588 0.0000 + 5 C 6.1210 6.0000 -0.1210 3.9557 3.9557 0.0000 + 6 C 6.1930 6.0000 -0.1930 3.8923 3.8923 -0.0000 + 7 C 5.9606 6.0000 0.0394 3.7893 3.7893 -0.0000 + 8 C 6.0933 6.0000 -0.0933 3.8634 3.8634 -0.0000 + 9 C 6.2556 6.0000 -0.2556 3.9196 3.9196 -0.0000 + 10 H 0.8931 1.0000 0.1069 1.0173 1.0173 -0.0000 + 11 H 0.9131 1.0000 0.0869 1.0555 1.0555 -0.0000 + 12 H 0.9215 1.0000 0.0785 1.0310 1.0310 0.0000 + 13 H 0.9063 1.0000 0.0937 1.0753 1.0753 0.0000 + 14 H 0.9085 1.0000 0.0915 1.0150 1.0150 0.0000 + 15 H 0.8816 1.0000 0.1184 1.0118 1.0118 -0.0000 + 16 H 0.9068 1.0000 0.0932 1.0232 1.0232 0.0000 + 17 H 0.9053 1.0000 0.0947 1.0211 1.0211 0.0000 + 18 H 0.9013 1.0000 0.0987 1.0221 1.0221 -0.0000 + 19 H 0.8910 1.0000 0.1090 1.0186 1.0186 -0.0000 + 20 H 0.9213 1.0000 0.0787 1.0799 1.0799 0.0000 + 21 H 0.9187 1.0000 0.0813 1.0475 1.0475 -0.0000 + 22 H 0.9103 1.0000 0.0897 1.0457 1.0457 0.0000 + 23 H 0.9007 1.0000 0.0993 1.0290 1.0290 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8713 B( 0-C , 10-H ) : 0.9807 B( 0-C , 11-H ) : 0.9840 +B( 1-C , 2-C ) : 0.9972 B( 1-C , 12-H ) : 0.9933 B( 2-C , 3-C ) : 0.8966 +B( 2-C , 7-C ) : 0.8910 B( 2-C , 13-H ) : 0.9614 B( 3-C , 4-C ) : 1.0136 +B( 3-C , 14-H ) : 0.9629 B( 3-C , 15-H ) : 0.9735 B( 4-C , 5-C ) : 1.8690 +B( 4-C , 16-H ) : 0.9805 B( 5-C , 6-C ) : 1.0118 B( 5-C , 17-H ) : 0.9786 +B( 6-C , 7-C ) : 0.8933 B( 6-C , 18-H ) : 0.9671 B( 6-C , 19-H ) : 0.9690 +B( 7-C , 8-C ) : 0.9824 B( 7-C , 20-H ) : 0.9607 B( 8-C , 9-C ) : 1.8419 +B( 8-C , 21-H ) : 0.9921 B( 9-C , 22-H ) : 0.9982 B( 9-C , 23-H ) : 0.9969 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 29 sec + +Total time .... 89.541 sec +Sum of individual times .... 85.614 sec ( 95.6%) + +SCF preparation .... 0.686 sec ( 0.8%) +Fock matrix formation .... 76.262 sec ( 85.2%) + Startup .... 0.323 sec ( 0.4% of F) + Split-RI-J .... 62.416 sec ( 81.8% of F) + XC integration .... 16.070 sec ( 21.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.044 sec ( 12.7% of XC) + Density eval. .... 6.016 sec ( 37.4% of XC) + XC-Functional eval. .... 0.066 sec ( 0.4% of XC) + XC-Potential eval. .... 6.996 sec ( 43.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.995 sec ( 1.1%) +Total Energy calculation .... 0.406 sec ( 0.5%) +Population analysis .... 0.297 sec ( 0.3%) +Orbital Transformation .... 0.811 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.199 sec ( 3.6%) +SOSCF solution .... 2.958 sec ( 3.3%) +Finished LeanSCF after 89.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 215.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0578, -0.1170, -0.3485) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 5.0 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec) + +Property integrals calculated in 9.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 221.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.060072724056 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... -0.057800 -0.116961 -0.348539 +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 = 2.9734e-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 = 7.0100e-01 ( 29.2 sec 0/ 77 done) + ITERATION 1: ||err||_max = 8.4011e-02 ( 29.7 sec 0/ 77 done) + ITERATION 2: ||err||_max = 2.2688e-02 ( 30.1 sec 0/ 77 done) + ITERATION 3: ||err||_max = 2.0568e-03 ( 30.1 sec 1/ 77 done) + ITERATION 4: ||err||_max = 2.6587e-04 ( 29.6 sec 67/ 77 done) + ITERATION 5: ||err||_max = 2.6865e-05 ( 4.0 sec 77/ 77 done) + +CP-SCF equations solved in 152.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2671.5 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 ... -0.057800 -0.116961 -0.348539 + +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, 70 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 : -389.0600727240564538 Eh +Basis : AO + X Y Z +Electronic contribution: -0.826548307 -1.670251934 0.354551042 +Nuclear contribution : 0.751790332 1.521275087 -0.304849410 + ----------------------------------------- +Total Dipole Moment : -0.074757975 -0.148976848 0.049701633 + ----------------------------------------- +Magnitude (a.u.) : 0.173934207 +Magnitude (Debye) : 0.442105619 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.058170 0.040055 0.025505 +Rotational constants in MHz : 1743.894733 1200.821350 764.626892 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.159514 0.015219 0.067651 +x,y,z [Debye]: -0.405453 0.038684 0.171956 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 70 + ---- + Number of nuclear pairs to calculate DSO terms: 70 + Number of nuclear pairs to calculate PSO terms: 70 + Number of nuclear pairs to calculate FC terms: 70 + Number of nuclear pairs to calculate SD terms: 70 + Number of nuclear pairs to calculate SD/FC terms: 70 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.5 sec) + +Processing PSO nuclear pairs ... done ( 3.1 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) = 1.8754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9170 -0.5094 2.5219 + -7.8887 -6.7360 -1.6440 + 8.3325 0.1476 -4.3630 +Paramagnetic contribution to J (Hz): + -0.1312 0.3996 -1.7350 + 6.8221 6.4251 0.6760 + -6.7575 -0.8967 4.0994 +Fermi-contact contribution to J (Hz): + 2.3948 0.0000 0.0000 + 0.0000 2.3948 0.0000 + 0.0000 0.0000 2.3948 +Spin-dipolar contribution to J (Hz): + 0.5213 0.9499 -0.5808 + -0.6268 0.3935 -0.5922 + 0.6576 -0.1936 0.1445 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3712 -0.9577 -0.5232 + -0.9577 -0.0684 2.6269 + -0.5232 2.6269 1.4397 + +Total spin-spin coupling tensor J (Hz): + 3.3307 -0.1176 -0.3170 + -2.6511 2.4089 1.0667 + 1.7093 1.6842 3.7155 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -7.789 -4.242 2.849 iso= -3.061 + J[10,11](PSO) 7.852 3.648 -1.107 iso= 3.464 + J[10,11](FC) 2.395 2.395 2.395 iso= 2.395 + J[10,11](SD) 0.721 -0.052 0.390 iso= 0.353 + J[10,11](SD/FC) -2.221 2.710 -0.489 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 0.958 4.459 4.038 iso= 3.152 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1054 -0.6263 0.2870 + 5.0365 1.4513 -1.0348 + -4.2229 -2.4566 -0.4433 +Paramagnetic contribution to J (Hz): + 1.3509 1.4890 -1.0283 + -4.5988 -1.1815 0.5359 + 3.8061 2.0655 0.1532 +Fermi-contact contribution to J (Hz): + 11.8842 0.0000 0.0000 + 0.0000 11.8842 0.0000 + 0.0000 0.0000 11.8842 +Spin-dipolar contribution to J (Hz): + 0.0366 -0.2566 0.2460 + 0.4205 0.0404 -0.0785 + -0.2893 -0.2357 -0.0575 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1021 -0.1876 0.1568 + -0.1876 -0.1244 0.1477 + 0.1568 0.1477 0.0223 + +Total spin-spin coupling tensor J (Hz): + 11.2683 0.4186 -0.3385 + 0.6708 12.0701 -0.4297 + -0.5494 -0.4790 11.5590 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -3.627 -1.372 3.901 iso= -0.366 + J[10,12](PSO) 2.404 0.874 -2.955 iso= 0.108 + J[10,12](FC) 11.884 11.884 11.884 iso= 11.884 + J[10,12](SD) 0.002 -0.178 0.196 iso= 0.007 + J[10,12](SD/FC) 0.240 0.107 -0.346 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 10.902 11.316 12.679 iso= 11.632 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1922 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0350 0.9335 -0.2844 + 1.3451 -2.0757 -0.0831 + -2.5935 -1.0212 -2.0423 +Paramagnetic contribution to J (Hz): + 0.1363 -0.8623 0.2229 + -1.2220 2.0331 0.0441 + 2.5039 0.9739 1.9629 +Fermi-contact contribution to J (Hz): + -1.5192 0.0000 0.0000 + 0.0000 -1.5192 0.0000 + 0.0000 0.0000 -1.5192 +Spin-dipolar contribution to J (Hz): + 0.0455 0.0069 -0.0101 + -0.0362 0.0166 -0.0065 + 0.0176 -0.0168 -0.0145 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4452 -0.1414 -0.0053 + -0.1414 0.2914 -0.2492 + -0.0053 -0.2492 0.1538 + +Total spin-spin coupling tensor J (Hz): + -1.8176 -0.0634 -0.0769 + -0.0545 -1.2537 -0.2947 + -0.0773 -0.3132 -1.4592 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.558 -1.640 -0.955 iso= -1.384 + J[10,13](PSO) 1.542 1.579 1.011 iso= 1.377 + J[10,13](FC) -1.519 -1.519 -1.519 iso= -1.519 + J[10,13](SD) 0.017 0.002 0.028 iso= 0.016 + J[10,13](SD/FC) 0.482 -0.050 -0.432 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -1.036 -1.628 -1.867 iso= -1.510 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6172 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9269 -0.0179 -0.0311 + 2.4266 0.0894 -0.0220 + -0.5022 -0.4005 -1.2540 +Paramagnetic contribution to J (Hz): + 0.9428 0.1154 0.0491 + -2.3250 -0.0283 0.0129 + 0.4958 0.3851 1.1917 +Fermi-contact contribution to J (Hz): + 0.0635 0.0000 0.0000 + 0.0000 0.0635 0.0000 + 0.0000 0.0000 0.0635 +Spin-dipolar contribution to J (Hz): + -0.0220 0.0005 0.0081 + 0.0011 -0.0514 -0.0151 + 0.0006 0.0337 0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0007 -0.0042 -0.0081 + -0.0042 -0.0089 -0.0106 + -0.0081 -0.0106 0.0096 + +Total spin-spin coupling tensor J (Hz): + 0.0567 0.0938 0.0180 + 0.0986 0.0643 -0.0348 + -0.0140 0.0077 0.0145 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.543 -1.370 0.821 iso= -0.697 + J[10,14](PSO) 1.492 1.298 -0.684 iso= 0.702 + J[10,14](FC) 0.063 0.063 0.063 iso= 0.063 + J[10,14](SD) -0.019 -0.014 -0.037 iso= -0.023 + J[10,14](SD/FC) 0.005 0.001 -0.006 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) -0.000 -0.021 0.157 iso= 0.045 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4230 -0.0286 0.0166 + 1.9947 -0.1478 0.1665 + 1.7865 1.1112 -0.6731 +Paramagnetic contribution to J (Hz): + 0.4596 0.1146 0.0211 + -1.8527 0.1992 -0.1063 + -1.7256 -1.0692 0.5809 +Fermi-contact contribution to J (Hz): + 0.2749 0.0000 0.0000 + 0.0000 0.2749 0.0000 + 0.0000 0.0000 0.2749 +Spin-dipolar contribution to J (Hz): + -0.0205 0.0042 0.0075 + 0.0036 0.0588 -0.0102 + -0.0048 -0.0383 0.0261 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0411 -0.0060 0.0363 + -0.0060 -0.0993 0.0370 + 0.0363 0.0370 0.0583 + +Total spin-spin coupling tensor J (Hz): + 0.3321 0.0843 0.0814 + 0.1397 0.2858 0.0870 + 0.0922 0.0408 0.2670 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.316 -1.160 1.232 iso= -0.415 + J[10,15](PSO) 1.245 1.073 -1.078 iso= 0.413 + J[10,15](FC) 0.275 0.275 0.275 iso= 0.275 + J[10,15](SD) 0.006 0.055 0.003 iso= 0.021 + J[10,15](SD/FC) -0.017 -0.029 0.046 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.194 0.213 0.477 iso= 0.295 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0783 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5551 0.4473 0.2335 + -0.0398 -1.7474 0.0549 + 2.6393 0.5080 -1.1409 +Paramagnetic contribution to J (Hz): + -0.4054 -0.4029 -0.1928 + 0.0674 1.6342 -0.0314 + -2.5389 -0.4749 1.0428 +Fermi-contact contribution to J (Hz): + 0.0081 0.0000 0.0000 + 0.0000 0.0081 0.0000 + 0.0000 0.0000 0.0081 +Spin-dipolar contribution to J (Hz): + -0.0297 -0.0196 0.0030 + 0.0192 -0.0151 0.0211 + -0.0306 0.0084 -0.0100 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1796 -0.0706 -0.0680 + -0.0706 0.1070 -0.0009 + -0.0680 -0.0009 0.0726 + +Total spin-spin coupling tensor J (Hz): + -0.0516 -0.0458 -0.0242 + -0.0239 -0.0132 0.0437 + 0.0017 0.0406 -0.0274 + + Diagonalized JT*J matrix: + + J[10,20](DSO) -1.034 -0.489 -0.811 iso= -0.778 + J[10,20](PSO) 1.014 0.428 0.830 iso= 0.757 + J[10,20](FC) 0.008 0.008 0.008 iso= 0.008 + J[10,20](SD) -0.015 -0.018 -0.022 iso= -0.018 + J[10,20](SD/FC) 0.040 0.034 -0.074 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) 0.013 -0.036 -0.069 iso= -0.031 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5664 0.2595 -0.0533 + -0.9737 -1.5258 0.0728 + -2.2004 0.0942 -1.0092 +Paramagnetic contribution to J (Hz): + -0.4474 -0.2849 -0.0011 + 0.9295 1.4371 -0.0574 + 2.1212 -0.0704 0.9635 +Fermi-contact contribution to J (Hz): + 0.0143 0.0000 0.0000 + 0.0000 0.0143 0.0000 + 0.0000 0.0000 0.0143 +Spin-dipolar contribution to J (Hz): + -0.0120 -0.0080 0.0173 + 0.0179 -0.0186 -0.0133 + -0.0233 0.0144 0.0149 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0637 0.0264 0.0442 + 0.0264 0.0427 -0.0288 + 0.0442 -0.0288 0.0210 + +Total spin-spin coupling tensor J (Hz): + 0.0576 -0.0071 0.0071 + 0.0002 -0.0502 -0.0267 + -0.0583 0.0094 0.0046 + + Diagonalized JT*J matrix: + + J[10,21](DSO) -1.042 -1.602 0.676 iso= -0.656 + J[10,21](PSO) 0.979 1.523 -0.548 iso= 0.651 + J[10,21](FC) 0.014 0.014 0.014 iso= 0.014 + J[10,21](SD) 0.007 -0.009 -0.014 iso= -0.005 + J[10,21](SD/FC) 0.045 0.028 -0.073 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,21](Total) 0.003 -0.046 0.055 iso= 0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7965 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2248 0.0539 0.1627 + -1.2861 -1.0920 -0.1025 + 1.5456 -0.3176 -0.7675 +Paramagnetic contribution to J (Hz): + -0.1571 -0.1094 -0.1185 + 1.2071 1.0636 0.0858 + -1.4918 0.2970 0.7247 +Fermi-contact contribution to J (Hz): + 0.0197 0.0000 0.0000 + 0.0000 0.0197 0.0000 + 0.0000 0.0000 0.0197 +Spin-dipolar contribution to J (Hz): + -0.0067 -0.0000 -0.0064 + -0.0047 0.0030 0.0062 + 0.0034 0.0032 -0.0044 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0221 0.0751 -0.0139 + 0.0751 -0.0080 0.0182 + -0.0139 0.0182 0.0301 + +Total spin-spin coupling tensor J (Hz): + 0.0587 0.0196 0.0238 + -0.0086 -0.0137 0.0077 + 0.0432 0.0008 0.0026 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -1.171 -0.668 0.204 iso= -0.545 + J[10,22](PSO) 1.111 0.677 -0.157 iso= 0.544 + J[10,22](FC) 0.020 0.020 0.020 iso= 0.020 + J[10,22](SD) -0.002 0.001 -0.007 iso= -0.003 + J[10,22](SD/FC) 0.031 -0.042 0.011 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) -0.011 -0.012 0.070 iso= 0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5349 -1.9337 1.4117 + -0.9859 -1.2220 -3.2805 + 0.6629 -3.5123 -1.9159 +Paramagnetic contribution to J (Hz): + 4.8200 2.1190 -1.6643 + 1.3469 1.1718 3.1681 + -1.0233 3.3518 1.6608 +Fermi-contact contribution to J (Hz): + 18.9908 0.0000 0.0000 + 0.0000 18.9908 0.0000 + 0.0000 0.0000 18.9908 +Spin-dipolar contribution to J (Hz): + 0.4225 0.1557 -0.0101 + 0.1000 0.1559 -0.1366 + 0.0500 -0.1510 0.0626 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2585 -0.9500 0.6233 + -0.9500 -0.1589 0.2402 + 0.6233 0.2402 0.4173 + +Total spin-spin coupling tensor J (Hz): + 18.4399 -0.6090 0.3606 + -0.4890 18.9377 -0.0089 + 0.3129 -0.0714 19.2156 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.161 -4.885 1.374 iso= -2.891 + J[11,12](PSO) 5.002 4.586 -1.935 iso= 2.551 + J[11,12](FC) 18.991 18.991 18.991 iso= 18.991 + J[11,12](SD) 0.470 -0.058 0.229 iso= 0.214 + J[11,12](SD/FC) -1.275 0.439 0.836 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 18.027 19.072 19.494 iso= 18.864 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7184 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2790 1.8048 -1.5349 + 0.6614 -1.1490 -1.1959 + -1.6838 -2.6583 -0.1821 +Paramagnetic contribution to J (Hz): + 2.2126 -1.6733 1.4257 + -0.4931 1.1833 1.0334 + 1.5303 2.5065 0.1747 +Fermi-contact contribution to J (Hz): + -1.9298 0.0000 0.0000 + 0.0000 -1.9298 0.0000 + 0.0000 0.0000 -1.9298 +Spin-dipolar contribution to J (Hz): + -0.0634 0.0041 0.0320 + -0.0450 -0.0202 0.0422 + -0.0111 0.0104 -0.0226 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1355 0.1995 -0.1909 + 0.1995 -0.1568 0.0889 + -0.1909 0.0889 0.0214 + +Total spin-spin coupling tensor J (Hz): + -1.9242 0.3350 -0.2681 + 0.3227 -2.0726 -0.0315 + -0.3555 -0.0525 -1.9383 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 1.522 -2.639 -2.493 iso= -1.203 + J[11,13](PSO) -1.280 2.496 2.354 iso= 1.190 + J[11,13](FC) -1.930 -1.930 -1.930 iso= -1.930 + J[11,13](SD) -0.076 0.001 -0.031 iso= -0.035 + J[11,13](SD/FC) 0.276 0.031 -0.307 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -1.488 -2.041 -2.406 iso= -1.978 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5264 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3722 -0.1668 -0.2296 + 0.6985 0.8122 -1.3871 + -0.2951 -0.8044 -1.5158 +Paramagnetic contribution to J (Hz): + 2.3060 0.2252 0.2229 + -0.6409 -0.6856 1.3352 + 0.2868 0.7448 1.4589 +Fermi-contact contribution to J (Hz): + 0.0674 0.0000 0.0000 + 0.0000 0.0674 0.0000 + 0.0000 0.0000 0.0674 +Spin-dipolar contribution to J (Hz): + 0.0119 -0.0612 -0.0079 + 0.0120 -0.0111 -0.0006 + 0.0010 -0.0147 -0.0144 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0780 -0.1391 0.0013 + -0.1391 0.0205 -0.0534 + 0.0013 -0.0534 0.0575 + +Total spin-spin coupling tensor J (Hz): + -0.0648 -0.1419 -0.0133 + -0.0694 0.2035 -0.1059 + -0.0060 -0.1277 0.0536 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.915 -2.324 1.163 iso= -1.025 + J[11,14](PSO) 1.836 2.277 -1.033 iso= 1.026 + J[11,14](FC) 0.067 0.067 0.067 iso= 0.067 + J[11,14](SD) 0.002 -0.013 -0.003 iso= -0.005 + J[11,14](SD/FC) 0.026 -0.107 0.081 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.016 -0.099 0.275 iso= 0.064 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6119 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7902 -0.1688 -0.3651 + 0.2988 2.1656 -1.1837 + 0.6825 2.0011 -0.5028 +Paramagnetic contribution to J (Hz): + 0.6975 0.2619 0.3573 + -0.1762 -1.9414 1.2210 + -0.6499 -1.9739 0.3533 +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): + 0.0132 0.0609 -0.0167 + 0.0169 0.0143 -0.0073 + -0.0084 0.0352 0.0227 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1125 -0.0729 -0.0082 + -0.0729 0.1185 0.0653 + -0.0082 0.0653 -0.0060 + +Total spin-spin coupling tensor J (Hz): + -0.0765 0.0812 -0.0326 + 0.0666 0.4726 0.0953 + 0.0160 0.1277 -0.0172 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -0.763 -0.571 2.207 iso= 0.291 + J[11,15](PSO) 0.626 0.445 -1.962 iso= -0.297 + J[11,15](FC) 0.116 0.116 0.116 iso= 0.116 + J[11,15](SD) 0.033 -0.010 0.027 iso= 0.017 + J[11,15](SD/FC) -0.044 -0.073 0.116 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.032 -0.093 0.504 iso= 0.126 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6905 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9974 1.1641 -0.8537 + -0.3906 -1.0340 -0.0353 + 0.8806 0.3736 -0.8259 +Paramagnetic contribution to J (Hz): + -0.8796 -1.1209 0.8560 + 0.4437 0.9671 0.0482 + -0.8947 -0.3694 0.7574 +Fermi-contact contribution to J (Hz): + 0.0467 0.0000 0.0000 + 0.0000 0.0467 0.0000 + 0.0000 0.0000 0.0467 +Spin-dipolar contribution to J (Hz): + 0.0135 0.0045 -0.0046 + 0.0029 0.0034 -0.0064 + 0.0010 -0.0041 0.0097 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0372 -0.0158 0.0195 + -0.0158 -0.0332 0.0170 + 0.0195 0.0170 -0.0040 + +Total spin-spin coupling tensor J (Hz): + 0.2151 0.0319 0.0172 + 0.0402 -0.0501 0.0235 + 0.0064 0.0171 -0.0161 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -0.749 -1.160 1.046 iso= -0.287 + J[11,18](PSO) 0.687 1.081 -0.923 iso= 0.282 + J[11,18](FC) 0.047 0.047 0.047 iso= 0.047 + J[11,18](SD) 0.005 0.008 0.014 iso= 0.009 + J[11,18](SD/FC) 0.001 -0.038 0.037 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.009 -0.062 0.220 iso= 0.050 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8700 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1214 1.2289 -1.0695 + 0.1196 -1.4157 -0.1730 + -1.2387 -0.6209 -0.7959 +Paramagnetic contribution to J (Hz): + -0.0315 -1.1716 1.0176 + -0.0557 1.3555 0.1498 + 1.1864 0.6047 0.7549 +Fermi-contact contribution to J (Hz): + 0.0273 0.0000 0.0000 + 0.0000 0.0273 0.0000 + 0.0000 0.0000 0.0273 +Spin-dipolar contribution to J (Hz): + -0.0045 0.0042 -0.0060 + -0.0054 0.0027 0.0005 + 0.0126 -0.0020 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0441 -0.0201 -0.0615 + -0.0201 -0.0089 -0.0169 + -0.0615 -0.0169 0.0530 + +Total spin-spin coupling tensor J (Hz): + 0.0687 0.0414 -0.1194 + 0.0384 -0.0391 -0.0396 + -0.1012 -0.0352 0.0391 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -1.675 -1.442 1.026 iso= -0.697 + J[11,19](PSO) 1.595 1.417 -0.933 iso= 0.693 + J[11,19](FC) 0.027 0.027 0.027 iso= 0.027 + J[11,19](SD) 0.002 0.001 -0.005 iso= -0.001 + J[11,19](SD/FC) -0.002 -0.061 0.062 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -0.052 -0.057 0.177 iso= 0.023 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4857 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6484 1.9689 -1.2099 + 0.4159 2.6562 -0.1657 + 3.1020 2.1424 1.9538 +Paramagnetic contribution to J (Hz): + -2.1049 -1.5634 1.3625 + -0.0263 -2.8838 0.2449 + -2.8735 -2.0463 -2.3093 +Fermi-contact contribution to J (Hz): + -0.0906 0.0000 0.0000 + 0.0000 -0.0906 0.0000 + 0.0000 0.0000 -0.0906 +Spin-dipolar contribution to J (Hz): + 0.0284 0.0220 0.1072 + 0.0755 0.0045 0.0444 + -0.0402 -0.0310 -0.0018 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2348 0.4321 0.3013 + 0.4321 0.0129 0.2057 + 0.3013 0.2057 -0.2477 + +Total spin-spin coupling tensor J (Hz): + 0.7161 0.8596 0.5611 + 0.8972 -0.3008 0.3294 + 0.4897 0.2708 -0.6957 + + Diagonalized JT*J matrix: + + J[11,20](DSO) 1.649 1.320 4.289 iso= 2.419 + J[11,20](PSO) -2.039 -1.677 -3.582 iso= -2.433 + J[11,20](FC) -0.091 -0.091 -0.091 iso= -0.091 + J[11,20](SD) -0.029 -0.017 0.077 iso= 0.010 + J[11,20](SD/FC) -0.294 -0.390 0.685 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.804 -0.855 1.379 iso= -0.093 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3364 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4788 0.9894 -1.3810 + -0.3594 -1.4717 0.6137 + -2.7858 -0.4384 1.6981 +Paramagnetic contribution to J (Hz): + 0.5985 -1.0113 1.1822 + 0.3169 1.2682 -0.5898 + 2.5363 0.4813 -1.6481 +Fermi-contact contribution to J (Hz): + 0.1705 0.0000 0.0000 + 0.0000 0.1705 0.0000 + 0.0000 0.0000 0.1705 +Spin-dipolar contribution to J (Hz): + 0.0304 0.0588 0.0546 + -0.0036 -0.0377 -0.0071 + -0.0253 -0.0210 -0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2698 0.0129 0.0013 + 0.0129 0.0723 -0.0134 + 0.0013 -0.0134 0.1975 + +Total spin-spin coupling tensor J (Hz): + 0.0508 0.0498 -0.1430 + -0.0331 0.0016 0.0035 + -0.2736 0.0085 0.4139 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -1.319 -1.893 2.960 iso= -0.084 + J[11,21](PSO) 1.164 1.743 -2.688 iso= 0.073 + J[11,21](FC) 0.170 0.170 0.170 iso= 0.170 + J[11,21](SD) 0.019 -0.024 -0.007 iso= -0.004 + J[11,21](SD/FC) -0.042 -0.020 0.063 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) -0.008 -0.024 0.498 iso= 0.155 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9762 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9468 0.3957 -0.6551 + -1.0276 1.0781 0.7040 + 2.3674 -0.7524 1.1335 +Paramagnetic contribution to J (Hz): + -1.6964 -0.6615 0.7731 + 0.7195 -1.1226 -0.7529 + -2.2521 0.7034 -1.3346 +Fermi-contact contribution to J (Hz): + -0.0572 0.0000 0.0000 + 0.0000 -0.0572 0.0000 + 0.0000 0.0000 -0.0572 +Spin-dipolar contribution to J (Hz): + 0.0391 -0.0662 0.0017 + -0.0050 0.0554 -0.0418 + -0.0162 0.0137 0.0404 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1821 -0.1079 0.1512 + -0.1079 -0.0868 -0.0991 + 0.1512 -0.0991 -0.0953 + +Total spin-spin coupling tensor J (Hz): + 0.4144 -0.4400 0.2708 + -0.4210 -0.1331 -0.1899 + 0.2503 -0.1345 -0.3131 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 0.777 0.990 2.391 iso= 1.386 + J[11,22](PSO) -1.009 -1.186 -1.958 iso= -1.385 + J[11,22](FC) -0.057 -0.057 -0.057 iso= -0.057 + J[11,22](SD) 0.028 0.037 0.070 iso= 0.045 + J[11,22](SD/FC) -0.101 -0.189 0.290 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -0.362 -0.405 0.735 iso= -0.011 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6276 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1644 0.2536 -0.6538 + -2.1609 0.1754 1.3171 + -0.7736 0.4728 0.0510 +Paramagnetic contribution to J (Hz): + 0.2284 -0.4211 0.6053 + 1.9635 -0.1434 -1.2371 + 0.7112 -0.4074 -0.1621 +Fermi-contact contribution to J (Hz): + -0.0602 0.0000 0.0000 + 0.0000 -0.0602 0.0000 + 0.0000 0.0000 -0.0602 +Spin-dipolar contribution to J (Hz): + 0.0034 -0.0248 0.0603 + 0.0079 -0.0260 -0.0435 + -0.0249 0.0276 -0.0216 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1294 0.0381 -0.0870 + 0.0381 0.0352 0.0507 + -0.0870 0.0507 0.0942 + +Total spin-spin coupling tensor J (Hz): + -0.1222 -0.1543 -0.0753 + -0.1514 -0.0189 0.0872 + -0.1744 0.1437 -0.0987 + + Diagonalized JT*J matrix: + + J[11,23](DSO) 0.656 -0.298 -0.296 iso= 0.021 + J[11,23](PSO) -0.698 0.255 0.366 iso= -0.026 + J[11,23](FC) -0.060 -0.060 -0.060 iso= -0.060 + J[11,23](SD) -0.030 -0.027 0.013 iso= -0.015 + J[11,23](SD/FC) 0.131 0.038 -0.169 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -0.002 -0.092 -0.146 iso= -0.080 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4496 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.2569 -2.2043 2.1514 + 0.6679 -1.2763 0.4131 + -4.6112 1.0180 -2.1420 +Paramagnetic contribution to J (Hz): + -3.3311 2.1646 -2.2346 + -0.7249 0.8569 -0.3828 + 4.4835 -1.0579 1.7166 +Fermi-contact contribution to J (Hz): + 5.1368 0.0000 0.0000 + 0.0000 5.1368 0.0000 + 0.0000 0.0000 5.1368 +Spin-dipolar contribution to J (Hz): + 0.2493 -0.0200 0.0230 + 0.0552 0.0413 -0.1516 + -0.0568 -0.0211 0.1717 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1572 -0.6142 0.0115 + -0.6142 0.1199 0.1575 + 0.0115 0.1575 -0.2771 + +Total spin-spin coupling tensor J (Hz): + 6.4691 -0.6739 -0.0487 + -0.6159 4.8787 0.0363 + -0.1730 0.0964 4.6060 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -2.337 -1.073 4.248 iso= 0.280 + J[12,13](PSO) 1.937 0.743 -3.438 iso= -0.253 + J[12,13](FC) 5.137 5.137 5.137 iso= 5.137 + J[12,13](SD) 0.217 0.032 0.213 iso= 0.154 + J[12,13](SD/FC) -0.366 -0.179 0.545 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 4.588 4.660 6.705 iso= 5.318 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6361 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3639 -0.7283 0.3973 + 3.9605 1.4552 2.8965 + -0.4610 -0.6154 1.1108 +Paramagnetic contribution to J (Hz): + -1.3216 1.1580 -0.1771 + -3.4977 -1.3243 -2.6432 + 0.6591 0.8432 -1.3235 +Fermi-contact contribution to J (Hz): + -0.1591 0.0000 0.0000 + 0.0000 -0.1591 0.0000 + 0.0000 0.0000 -0.1591 +Spin-dipolar contribution to J (Hz): + 0.0293 0.1112 0.0494 + -0.0530 0.0664 -0.0408 + 0.0487 0.0292 0.0240 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0429 0.3058 0.0418 + 0.3058 0.0003 0.2086 + 0.0418 0.2086 -0.0432 + +Total spin-spin coupling tensor J (Hz): + -0.0447 0.8468 0.3114 + 0.7156 0.0385 0.4211 + 0.2886 0.4655 -0.3912 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 1.199 -0.282 3.013 iso= 1.310 + J[12,14](PSO) -1.527 0.027 -2.469 iso= -1.323 + J[12,14](FC) -0.159 -0.159 -0.159 iso= -0.159 + J[12,14](SD) -0.017 0.052 0.085 iso= 0.040 + J[12,14](SD/FC) -0.058 -0.252 0.311 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -0.562 -0.615 0.779 iso= -0.132 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0680 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2223 -0.9156 0.1429 + 1.4815 -1.7623 1.5369 + 3.2943 -0.0848 2.4363 +Paramagnetic contribution to J (Hz): + 1.1720 1.0339 0.1482 + -1.3389 1.6444 -1.3316 + -2.9901 0.2565 -2.2792 +Fermi-contact contribution to J (Hz): + -0.1927 0.0000 0.0000 + 0.0000 -0.1927 0.0000 + 0.0000 0.0000 -0.1927 +Spin-dipolar contribution to J (Hz): + -0.0107 -0.0544 0.0257 + -0.0074 -0.0033 0.0288 + 0.0273 -0.0240 0.0102 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0973 -0.1037 -0.0354 + -0.1037 -0.0951 -0.1700 + -0.0354 -0.1700 0.1924 + +Total spin-spin coupling tensor J (Hz): + -0.3509 -0.0399 0.2813 + 0.0315 -0.4091 0.0641 + 0.2962 -0.0223 0.1670 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 2.917 -1.565 -1.901 iso= -0.183 + J[12,15](PSO) -2.501 1.359 1.679 iso= 0.179 + J[12,15](FC) -0.193 -0.193 -0.193 iso= -0.193 + J[12,15](SD) 0.014 0.019 -0.037 iso= -0.001 + J[12,15](SD/FC) -0.042 0.073 -0.031 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.196 -0.307 -0.482 iso= -0.198 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9737 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3265 -0.0851 0.7594 + 1.8763 -1.1394 1.1721 + 0.7044 0.0255 -0.7985 +Paramagnetic contribution to J (Hz): + 0.3755 0.1578 -0.7079 + -1.8019 1.1379 -1.1372 + -0.6403 0.0144 0.7805 +Fermi-contact contribution to J (Hz): + 0.0350 0.0000 0.0000 + 0.0000 0.0350 0.0000 + 0.0000 0.0000 0.0350 +Spin-dipolar contribution to J (Hz): + 0.0034 -0.0091 0.0003 + 0.0119 0.0016 -0.0016 + 0.0035 -0.0115 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0589 -0.0367 -0.0310 + -0.0367 0.0028 -0.0034 + -0.0310 -0.0034 0.0561 + +Total spin-spin coupling tensor J (Hz): + 0.0284 0.0269 0.0209 + 0.0496 0.0379 0.0299 + 0.0366 0.0250 0.0774 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.677 -1.255 0.668 iso= -0.755 + J[12,16](PSO) 1.624 1.227 -0.557 iso= 0.765 + J[12,16](FC) 0.035 0.035 0.035 iso= 0.035 + J[12,16](SD) 0.000 0.007 0.002 iso= 0.003 + J[12,16](SD/FC) 0.015 0.020 -0.035 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.003 0.035 0.113 iso= 0.048 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7581 -0.9364 1.1185 + -0.4687 -1.4244 -0.2014 + -1.0247 0.1839 -1.6306 +Paramagnetic contribution to J (Hz): + -0.6463 0.8942 -1.1083 + 0.4455 1.3739 0.1973 + 1.0481 -0.1934 1.5680 +Fermi-contact contribution to J (Hz): + -0.0189 0.0000 0.0000 + 0.0000 -0.0189 0.0000 + 0.0000 0.0000 -0.0189 +Spin-dipolar contribution to J (Hz): + -0.0004 -0.0069 0.0070 + 0.0128 -0.0004 0.0022 + -0.0041 0.0053 0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0694 -0.0321 -0.0019 + -0.0321 0.0652 -0.0051 + -0.0019 -0.0051 0.0043 + +Total spin-spin coupling tensor J (Hz): + 0.0231 -0.0811 0.0153 + -0.0425 -0.0046 -0.0071 + 0.0174 -0.0093 -0.0743 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -0.063 -1.489 -0.745 iso= -0.766 + J[12,19](PSO) 0.131 1.429 0.736 iso= 0.765 + J[12,19](FC) -0.019 -0.019 -0.019 iso= -0.019 + J[12,19](SD) 0.003 0.003 -0.003 iso= 0.001 + J[12,19](SD/FC) -0.072 0.002 0.070 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.020 -0.075 0.039 iso= -0.019 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9405 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6037 -1.0639 1.1732 + -1.1247 -2.2946 -0.7875 + 2.8678 -1.5977 -0.2678 +Paramagnetic contribution to J (Hz): + 1.6054 0.9450 -1.0132 + 1.0608 2.2038 0.7499 + -2.7427 1.5261 0.2449 +Fermi-contact contribution to J (Hz): + -0.5749 0.0000 0.0000 + 0.0000 -0.5749 0.0000 + 0.0000 0.0000 -0.5749 +Spin-dipolar contribution to J (Hz): + -0.0472 -0.0107 -0.0315 + -0.0049 -0.0069 0.0156 + -0.0086 0.0198 -0.0135 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0958 0.0891 -0.1055 + 0.0891 0.1931 0.1082 + -0.1055 0.1082 -0.0973 + +Total spin-spin coupling tensor J (Hz): + -0.7162 -0.0405 0.0230 + 0.0203 -0.4796 0.0862 + 0.0110 0.0564 -0.7086 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -2.711 1.061 -2.517 iso= -1.389 + J[12,20](PSO) 2.602 -0.912 2.364 iso= 1.351 + J[12,20](FC) -0.575 -0.575 -0.575 iso= -0.575 + J[12,20](SD) 0.003 -0.055 -0.015 iso= -0.023 + J[12,20](SD/FC) 0.222 -0.222 -0.001 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) -0.459 -0.702 -0.743 iso= -0.635 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9659 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1864 -1.1592 0.8638 + -1.6205 0.1172 -0.9309 + -1.6141 1.2939 -1.4609 +Paramagnetic contribution to J (Hz): + -0.1437 0.9911 -0.8657 + 1.4786 -0.1023 0.9178 + 1.5809 -1.2816 1.3752 +Fermi-contact contribution to J (Hz): + 0.0683 0.0000 0.0000 + 0.0000 0.0683 0.0000 + 0.0000 0.0000 0.0683 +Spin-dipolar contribution to J (Hz): + -0.0361 -0.0038 0.0175 + -0.0064 -0.0252 0.0024 + -0.0131 0.0153 0.0158 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0016 0.0743 0.0076 + 0.0743 -0.0196 -0.0384 + 0.0076 -0.0384 0.0181 + +Total spin-spin coupling tensor J (Hz): + 0.0765 -0.0976 0.0231 + -0.0740 0.0383 -0.0491 + -0.0387 -0.0108 0.0164 + + Diagonalized JT*J matrix: + + J[12,21](DSO) -0.963 -1.243 1.048 iso= -0.386 + J[12,21](PSO) 0.909 1.115 -0.895 iso= 0.376 + J[12,21](FC) 0.068 0.068 0.068 iso= 0.068 + J[12,21](SD) 0.014 -0.034 -0.025 iso= -0.015 + J[12,21](SD/FC) -0.006 0.061 -0.055 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) 0.022 -0.032 0.142 iso= 0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4261 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0488 -1.6860 -2.6978 + -2.4301 2.0650 6.2518 + -0.2794 -0.7506 -0.6618 +Paramagnetic contribution to J (Hz): + -0.2800 1.3277 2.4996 + 2.0812 -1.5746 -5.6900 + 0.0888 1.1996 0.5437 +Fermi-contact contribution to J (Hz): + 4.7445 0.0000 0.0000 + 0.0000 4.7445 0.0000 + 0.0000 0.0000 4.7445 +Spin-dipolar contribution to J (Hz): + 0.0154 -0.0155 -0.0789 + -0.0790 0.1946 -0.0060 + 0.0500 0.0588 0.1797 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0610 -0.4070 -0.2331 + -0.4070 0.1548 0.1605 + -0.2331 0.1605 -0.2159 + +Total spin-spin coupling tensor J (Hz): + 4.4922 -0.7808 -0.5103 + -0.8349 5.5842 0.7164 + -0.3737 0.6685 4.5902 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -1.340 -2.301 4.995 iso= 0.451 + J[13,14](PSO) 0.906 1.896 -4.113 iso= -0.437 + J[13,14](FC) 4.744 4.744 4.744 iso= 4.744 + J[13,14](SD) 0.019 0.157 0.214 iso= 0.130 + J[13,14](SD/FC) -0.288 -0.259 0.547 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 4.042 4.237 6.387 iso= 4.889 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0707 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.1104 -1.0509 -3.0240 + -0.9245 -4.6179 2.5443 + -1.8348 1.3714 1.8156 +Paramagnetic contribution to J (Hz): + 3.8273 0.9212 2.8263 + 0.7855 4.4821 -2.1566 + 1.6028 -1.0185 -1.4255 +Fermi-contact contribution to J (Hz): + 11.6344 0.0000 0.0000 + 0.0000 11.6344 0.0000 + 0.0000 0.0000 11.6344 +Spin-dipolar contribution to J (Hz): + 0.0661 0.0170 0.0241 + 0.0219 0.0127 -0.0304 + -0.0096 -0.0435 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3297 0.0226 -0.2648 + 0.0226 -0.5975 -0.5855 + -0.2648 -0.5855 0.2678 + +Total spin-spin coupling tensor J (Hz): + 11.7472 -0.0901 -0.4384 + -0.0945 10.9138 -0.2282 + -0.5063 -0.2762 12.2964 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -4.021 -4.839 1.947 iso= -2.304 + J[13,15](PSO) 3.995 4.509 -1.620 iso= 2.295 + J[13,15](FC) 11.634 11.634 11.634 iso= 11.634 + J[13,15](SD) 0.007 0.055 0.021 iso= 0.028 + J[13,15](SD/FC) -0.784 0.180 0.604 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 10.831 11.540 12.586 iso= 11.652 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7878 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2936 0.4861 1.2871 + 0.7801 -0.5609 3.6136 + 0.1197 0.5781 -0.4087 +Paramagnetic contribution to J (Hz): + 2.1664 -0.4312 -1.2200 + -0.6585 0.6226 -3.4475 + -0.0253 -0.4564 0.3867 +Fermi-contact contribution to J (Hz): + -0.5817 0.0000 0.0000 + 0.0000 -0.5817 0.0000 + 0.0000 0.0000 -0.5817 +Spin-dipolar contribution to J (Hz): + -0.0584 -0.0102 -0.0034 + 0.0118 -0.0334 -0.0184 + -0.0256 -0.0343 -0.0133 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1332 -0.1189 0.0257 + -0.1189 0.0184 -0.1185 + 0.0257 -0.1185 -0.1515 + +Total spin-spin coupling tensor J (Hz): + -0.6341 -0.0742 0.0895 + 0.0145 -0.5350 0.0293 + 0.0946 -0.0311 -0.7686 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -1.818 0.056 -1.501 iso= -1.088 + J[13,16](PSO) 1.752 0.039 1.384 iso= 1.059 + J[13,16](FC) -0.582 -0.582 -0.582 iso= -0.582 + J[13,16](SD) -0.032 -0.065 -0.009 iso= -0.035 + J[13,16](SD/FC) 0.156 -0.048 -0.109 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.523 -0.599 -0.816 iso= -0.646 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0411 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2807 0.5481 3.1577 + 0.7320 -1.9642 1.1950 + 0.4415 0.0620 -0.6462 +Paramagnetic contribution to J (Hz): + 0.3423 -0.4681 -3.0250 + -0.6734 1.8433 -1.1525 + -0.3600 -0.0407 0.6012 +Fermi-contact contribution to J (Hz): + 0.2310 0.0000 0.0000 + 0.0000 0.2310 0.0000 + 0.0000 0.0000 0.2310 +Spin-dipolar contribution to J (Hz): + -0.0307 -0.0376 -0.0155 + 0.0297 -0.0243 0.0059 + 0.0017 -0.0423 -0.0069 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0578 -0.0193 -0.0819 + -0.0193 0.0607 0.0031 + -0.0819 0.0031 -0.0030 + +Total spin-spin coupling tensor J (Hz): + 0.2040 0.0231 0.0352 + 0.0690 0.1466 0.0515 + 0.0013 -0.0179 0.1762 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -2.150 -2.045 1.304 iso= -0.964 + J[13,17](PSO) 2.009 1.937 -1.159 iso= 0.929 + J[13,17](FC) 0.231 0.231 0.231 iso= 0.231 + J[13,17](SD) -0.022 -0.001 -0.039 iso= -0.021 + J[13,17](SD/FC) 0.054 0.045 -0.099 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.121 0.168 0.238 iso= 0.176 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7512 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4011 -1.2371 3.2484 + -1.1261 -2.4233 -1.7801 + 1.1531 -0.8576 -0.3252 +Paramagnetic contribution to J (Hz): + 1.4995 1.1129 -3.0287 + 1.0027 2.3138 1.6881 + -0.9236 0.7639 0.3565 +Fermi-contact contribution to J (Hz): + -0.0649 0.0000 0.0000 + 0.0000 -0.0649 0.0000 + 0.0000 0.0000 -0.0649 +Spin-dipolar contribution to J (Hz): + -0.0159 0.0241 -0.0189 + -0.0114 0.0195 -0.0045 + -0.0175 0.0220 -0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1136 0.0210 -0.1169 + 0.0210 0.1857 0.1161 + -0.1169 0.1161 -0.0720 + +Total spin-spin coupling tensor J (Hz): + -0.0961 -0.0791 0.0838 + -0.1139 0.0308 0.0197 + 0.0951 0.0445 -0.1146 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -1.930 0.889 -3.109 iso= -1.383 + J[13,18](PSO) 1.881 -0.653 2.942 iso= 1.390 + J[13,18](FC) -0.065 -0.065 -0.065 iso= -0.065 + J[13,18](SD) 0.004 -0.015 0.006 iso= -0.002 + J[13,18](SD/FC) 0.086 -0.086 0.000 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.025 0.070 -0.226 iso= -0.060 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6599 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1609 -1.5887 3.9545 + -0.7418 1.4076 -1.2080 + -1.8587 0.5996 0.1465 +Paramagnetic contribution to J (Hz): + -2.6905 1.3129 -3.6885 + 0.4755 -1.6273 1.1147 + 2.0274 -0.6581 -0.4080 +Fermi-contact contribution to J (Hz): + -0.2775 0.0000 0.0000 + 0.0000 -0.2775 0.0000 + 0.0000 0.0000 -0.2775 +Spin-dipolar contribution to J (Hz): + 0.0632 -0.0166 -0.0494 + -0.0487 -0.0000 0.0120 + 0.0629 -0.0115 0.0422 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4084 -0.2787 0.1957 + -0.2787 -0.0477 -0.0678 + 0.1957 -0.0678 -0.3606 + +Total spin-spin coupling tensor J (Hz): + 0.6645 -0.5711 0.4123 + -0.5937 -0.5449 -0.1492 + 0.4273 -0.1379 -0.8573 + + Diagonalized JT*J matrix: + + J[13,19](DSO) 0.899 -0.017 3.833 iso= 1.572 + J[13,19](PSO) -1.212 -0.277 -3.237 iso= -1.575 + J[13,19](FC) -0.277 -0.277 -0.277 iso= -0.277 + J[13,19](SD) -0.012 0.040 0.077 iso= 0.035 + J[13,19](SD/FC) -0.169 -0.387 0.556 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.772 -0.919 0.953 iso= -0.246 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0696 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2485 0.1991 0.0004 + 0.2527 -4.1501 -2.7234 + -0.0999 -2.8153 2.7091 +Paramagnetic contribution to J (Hz): + 4.9324 -0.2587 0.1270 + -0.3142 4.0319 2.3394 + 0.2252 2.4326 -2.2758 +Fermi-contact contribution to J (Hz): + 11.1543 0.0000 0.0000 + 0.0000 11.1543 0.0000 + 0.0000 0.0000 11.1543 +Spin-dipolar contribution to J (Hz): + 0.0587 0.0085 -0.0341 + 0.0265 0.0347 0.0342 + -0.0242 0.0474 0.0122 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0895 0.5063 -0.5728 + 0.5063 -0.2746 0.4287 + -0.5728 0.4287 0.3640 + +Total spin-spin coupling tensor J (Hz): + 10.8075 0.4553 -0.4795 + 0.4713 10.7964 0.0789 + -0.4717 0.0934 11.9638 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -3.751 -4.984 2.045 iso= -2.230 + J[13,20](PSO) 3.773 4.665 -1.750 iso= 2.230 + J[13,20](FC) 11.154 11.154 11.154 iso= 11.154 + J[13,20](SD) 0.007 0.065 0.034 iso= 0.035 + J[13,20](SD/FC) -0.941 0.285 0.656 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) 10.244 11.185 12.139 iso= 11.189 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6042 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2445 -0.4582 0.6591 + 0.3324 3.9468 -3.0185 + -0.4614 2.9245 -0.0095 +Paramagnetic contribution to J (Hz): + -1.5250 0.2595 -0.6649 + -0.5130 -3.3146 3.0208 + 0.4498 -2.8639 -0.3313 +Fermi-contact contribution to J (Hz): + -0.2527 0.0000 0.0000 + 0.0000 -0.2527 0.0000 + 0.0000 0.0000 -0.2527 +Spin-dipolar contribution to J (Hz): + -0.0056 -0.0099 -0.0393 + -0.0136 0.1021 0.0872 + 0.0151 -0.1009 0.0374 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1148 -0.0160 0.0371 + -0.0160 0.5123 0.0661 + 0.0371 0.0661 -0.3975 + +Total spin-spin coupling tensor J (Hz): + -0.6537 -0.2246 -0.0080 + -0.2102 0.9938 0.1556 + 0.0406 0.0258 -0.9538 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 1.256 1.328 2.598 iso= 1.727 + J[13,21](PSO) -1.563 -1.388 -2.220 iso= -1.724 + J[13,21](FC) -0.253 -0.253 -0.253 iso= -0.253 + J[13,21](SD) -0.009 0.065 0.078 iso= 0.045 + J[13,21](SD/FC) -0.108 -0.163 0.271 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.676 -0.411 0.473 iso= -0.205 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7366 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0994 -0.1337 0.2385 + 0.0428 -0.8772 -1.9033 + 0.0617 -1.6035 -0.2634 +Paramagnetic contribution to J (Hz): + 2.0267 0.1102 -0.2257 + -0.0630 0.9354 1.8127 + -0.0478 1.5039 0.2726 +Fermi-contact contribution to J (Hz): + 0.1361 0.0000 0.0000 + 0.0000 0.1361 0.0000 + 0.0000 0.0000 0.1361 +Spin-dipolar contribution to J (Hz): + 0.0092 -0.0007 0.0063 + 0.0054 -0.0307 -0.0150 + -0.0123 0.0248 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0452 0.0652 -0.0077 + 0.0652 -0.1471 -0.0406 + -0.0077 -0.0406 0.1019 + +Total spin-spin coupling tensor J (Hz): + 0.1178 0.0410 0.0115 + 0.0504 0.0163 -0.1462 + -0.0061 -0.1154 0.2577 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -1.912 -2.079 0.751 iso= -1.080 + J[13,22](PSO) 1.910 2.004 -0.679 iso= 1.078 + J[13,22](FC) 0.136 0.136 0.136 iso= 0.136 + J[13,22](SD) -0.022 0.008 0.003 iso= -0.004 + J[13,22](SD/FC) -0.162 0.059 0.104 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) -0.050 0.127 0.315 iso= 0.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8665 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4898 -0.1223 0.1829 + -0.0124 0.6023 -1.9411 + -0.0980 0.2821 -1.3557 +Paramagnetic contribution to J (Hz): + 1.4332 0.0940 -0.1818 + -0.0047 -0.4831 1.9089 + 0.1019 -0.3229 1.3003 +Fermi-contact contribution to J (Hz): + 0.0577 0.0000 0.0000 + 0.0000 0.0577 0.0000 + 0.0000 0.0000 0.0577 +Spin-dipolar contribution to J (Hz): + 0.0050 -0.0085 -0.0089 + 0.0051 -0.0174 0.0335 + -0.0073 -0.0073 -0.0197 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0278 0.0445 -0.0022 + 0.0445 -0.0044 0.0100 + -0.0022 0.0100 -0.0234 + +Total spin-spin coupling tensor J (Hz): + 0.0339 0.0077 -0.0099 + 0.0325 0.1550 0.0113 + -0.0056 -0.0381 -0.0408 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -1.053 -1.437 0.247 iso= -0.748 + J[13,23](PSO) 1.028 1.379 -0.157 iso= 0.750 + J[13,23](FC) 0.058 0.058 0.058 iso= 0.058 + J[13,23](SD) -0.012 -0.006 -0.014 iso= -0.011 + J[13,23](SD/FC) -0.010 -0.008 0.018 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 0.011 -0.014 0.151 iso= 0.049 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7648 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.8511 3.6755 -4.0544 + -0.6952 -3.2901 -2.6793 + 3.5217 -9.4242 5.6925 +Paramagnetic contribution to J (Hz): + 6.0101 -3.7649 3.4510 + 0.3174 3.0253 1.2652 + -3.6434 7.6358 -3.7311 +Fermi-contact contribution to J (Hz): + -19.4651 0.0000 0.0000 + 0.0000 -19.4651 0.0000 + 0.0000 0.0000 -19.4651 +Spin-dipolar contribution to J (Hz): + 0.4940 -0.3210 -0.5859 + -0.6555 0.2859 -0.0279 + 0.0459 -0.4964 0.5718 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4158 2.8172 1.5345 + 2.8172 0.9811 1.4354 + 1.5345 1.4354 -0.5653 + +Total spin-spin coupling tensor J (Hz): + -20.2278 2.4068 0.3451 + 1.7839 -18.4629 -0.0065 + 1.4586 -0.8493 -17.4972 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.352 8.753 -7.850 iso= -1.483 + J[14,15](PSO) 3.988 -5.951 7.268 iso= 1.768 + J[14,15](FC) -19.465 -19.465 -19.465 iso= -19.465 + J[14,15](SD) -0.273 0.725 0.900 iso= 0.451 + J[14,15](SD/FC) 4.101 -1.407 -2.694 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -17.001 -17.345 -21.842 iso= -18.729 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7900 -1.5402 2.3375 + 4.5270 -2.6851 2.8478 + 2.0879 -0.7963 0.5052 +Paramagnetic contribution to J (Hz): + -1.2850 1.8256 -1.8205 + -4.1787 2.4121 -2.6652 + -1.5813 0.9987 -0.6516 +Fermi-contact contribution to J (Hz): + 5.7268 0.0000 0.0000 + 0.0000 5.7268 0.0000 + 0.0000 0.0000 5.7268 +Spin-dipolar contribution to J (Hz): + 0.1861 -0.0427 0.0597 + 0.0370 0.1996 0.0707 + 0.1111 -0.1112 0.0423 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4101 0.2704 0.0936 + 0.2704 0.0303 0.3441 + 0.0936 0.3441 0.3798 + +Total spin-spin coupling tensor J (Hz): + 6.0077 0.5131 0.6704 + 0.6558 5.6837 0.5975 + 0.7113 0.4353 6.0024 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -2.432 -1.483 3.525 iso= -0.130 + J[14,16](PSO) 2.138 1.076 -2.738 iso= 0.158 + J[14,16](FC) 5.727 5.727 5.727 iso= 5.727 + J[14,16](SD) 0.189 0.051 0.188 iso= 0.143 + J[14,16](SD/FC) -0.383 -0.034 0.417 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 5.239 5.336 7.119 iso= 5.898 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2026 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5797 -2.0521 1.5511 + 0.3045 -2.9232 -0.0084 + 0.6150 -0.4720 -2.2253 +Paramagnetic contribution to J (Hz): + -0.4185 1.9734 -1.5013 + -0.3524 2.8142 -0.0016 + -0.5248 0.4647 2.1477 +Fermi-contact contribution to J (Hz): + -1.6960 0.0000 0.0000 + 0.0000 -1.6960 0.0000 + 0.0000 0.0000 -1.6960 +Spin-dipolar contribution to J (Hz): + 0.0220 0.0234 0.0226 + 0.0029 0.0157 0.0221 + 0.0165 0.0305 0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4553 -0.2947 -0.1336 + -0.2947 0.4291 0.0485 + -0.1336 0.0485 0.0261 + +Total spin-spin coupling tensor J (Hz): + -1.9681 -0.3501 -0.0611 + -0.3398 -1.3602 0.0606 + -0.0269 0.0717 -1.7426 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.855 -2.116 -0.598 iso= -1.523 + J[14,17](PSO) 1.829 2.044 0.671 iso= 1.514 + J[14,17](FC) -1.696 -1.696 -1.696 iso= -1.696 + J[14,17](SD) 0.011 -0.002 0.033 iso= 0.014 + J[14,17](SD/FC) 0.518 0.016 -0.534 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -1.193 -1.753 -2.124 iso= -1.690 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9000 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2092 -1.9958 0.7308 + -1.4614 -1.2698 -0.7496 + 0.7506 -0.9608 -2.2532 +Paramagnetic contribution to J (Hz): + 1.2404 1.8923 -0.7050 + 1.3478 1.2822 0.7156 + -0.7232 0.9361 2.1876 +Fermi-contact contribution to J (Hz): + 1.0785 0.0000 0.0000 + 0.0000 1.0785 0.0000 + 0.0000 0.0000 1.0785 +Spin-dipolar contribution to J (Hz): + -0.0152 -0.0024 -0.0097 + 0.0149 -0.0181 0.0047 + -0.0104 -0.0024 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1079 0.1192 -0.0762 + 0.1192 -0.0869 -0.0023 + -0.0762 -0.0023 0.1949 + +Total spin-spin coupling tensor J (Hz): + 0.9865 0.0132 -0.0600 + 0.0206 0.9859 -0.0317 + -0.0592 -0.0295 1.2172 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.563 -2.887 -2.408 iso= -1.577 + J[14,18](PSO) -0.433 2.806 2.337 iso= 1.570 + J[14,18](FC) 1.078 1.078 1.078 iso= 1.078 + J[14,18](SD) -0.023 -0.013 0.012 iso= -0.008 + J[14,18](SD/FC) -0.218 0.003 0.216 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 0.966 0.987 1.236 iso= 1.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2147 -2.2473 0.5917 + -1.2098 -0.6170 -0.5777 + -1.3263 1.2555 -1.9667 +Paramagnetic contribution to J (Hz): + 0.2601 2.1188 -0.6134 + 1.0660 0.6298 0.6049 + 1.3112 -1.2427 1.8722 +Fermi-contact contribution to J (Hz): + 3.6169 0.0000 0.0000 + 0.0000 3.6169 0.0000 + 0.0000 0.0000 3.6169 +Spin-dipolar contribution to J (Hz): + -0.0231 0.0038 0.0049 + 0.0030 -0.0142 -0.0196 + -0.0181 0.0018 0.0004 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1057 0.0571 -0.0502 + 0.0571 0.0483 -0.0644 + -0.0502 -0.0644 0.0574 + +Total spin-spin coupling tensor J (Hz): + 3.5334 -0.0677 -0.0670 + -0.0837 3.6638 -0.0569 + -0.0834 -0.0498 3.5801 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -1.940 -1.085 0.227 iso= -0.933 + J[14,19](PSO) 1.854 1.051 -0.143 iso= 0.921 + J[14,19](FC) 3.617 3.617 3.617 iso= 3.617 + J[14,19](SD) -0.022 -0.001 -0.014 iso= -0.012 + J[14,19](SD/FC) -0.070 0.054 0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) 3.440 3.635 3.702 iso= 3.592 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8050 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6919 -0.4862 0.1276 + -1.5085 0.0005 -1.4665 + 1.1947 -3.1439 -1.3729 +Paramagnetic contribution to J (Hz): + 2.5720 0.3700 -0.0823 + 1.3999 0.2050 1.2883 + -1.1520 2.9797 1.2986 +Fermi-contact contribution to J (Hz): + -0.1535 0.0000 0.0000 + 0.0000 -0.1535 0.0000 + 0.0000 0.0000 -0.1535 +Spin-dipolar contribution to J (Hz): + 0.0170 0.0265 -0.0061 + -0.0098 -0.0261 0.0055 + 0.0040 0.0219 0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2176 0.0834 -0.0065 + 0.0834 -0.1709 0.1121 + -0.0065 0.1121 -0.0467 + +Total spin-spin coupling tensor J (Hz): + -0.0387 -0.0063 0.0327 + -0.0349 -0.1450 -0.0607 + 0.0402 -0.0302 -0.2742 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -1.226 -0.346 -2.492 iso= -1.355 + J[14,20](PSO) 1.249 0.478 2.349 iso= 1.359 + J[14,20](FC) -0.154 -0.154 -0.154 iso= -0.154 + J[14,20](SD) 0.005 -0.019 0.005 iso= -0.003 + J[14,20](SD/FC) 0.099 -0.098 -0.001 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.028 -0.138 -0.292 iso= -0.153 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8679 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3263 -0.5500 0.0433 + -0.8341 0.5518 -0.4608 + -0.6598 1.7641 -1.4290 +Paramagnetic contribution to J (Hz): + 1.2784 0.5063 -0.0632 + 0.7818 -0.4412 0.5166 + 0.6478 -1.7268 1.3786 +Fermi-contact contribution to J (Hz): + -0.0088 0.0000 0.0000 + 0.0000 -0.0088 0.0000 + 0.0000 0.0000 -0.0088 +Spin-dipolar contribution to J (Hz): + 0.0099 0.0026 0.0038 + 0.0011 0.0141 -0.0046 + -0.0010 0.0090 0.0102 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0574 -0.0080 -0.0203 + -0.0080 -0.0397 -0.0331 + -0.0203 -0.0331 -0.0177 + +Total spin-spin coupling tensor J (Hz): + 0.0107 -0.0490 -0.0364 + -0.0592 0.0762 0.0181 + -0.0333 0.0133 -0.0667 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -1.396 -1.628 0.821 iso= -0.734 + J[14,21](PSO) 1.350 1.567 -0.701 iso= 0.739 + J[14,21](FC) -0.009 -0.009 -0.009 iso= -0.009 + J[14,21](SD) 0.012 0.011 0.012 iso= 0.011 + J[14,21](SD/FC) 0.032 -0.021 -0.010 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) -0.011 -0.080 0.112 iso= 0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8936 0.8214 -2.4544 + 5.2079 -0.6806 -2.9574 + 0.9244 0.1062 -2.4463 +Paramagnetic contribution to J (Hz): + -0.4895 -0.3326 2.3593 + -4.6800 0.7035 2.9261 + -0.9985 -0.1935 2.0666 +Fermi-contact contribution to J (Hz): + 2.1534 0.0000 0.0000 + 0.0000 2.1534 0.0000 + 0.0000 0.0000 2.1534 +Spin-dipolar contribution to J (Hz): + 0.0776 -0.0647 -0.0460 + 0.1112 0.0045 -0.0111 + -0.0126 0.1332 0.0132 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8087 0.2158 -0.0877 + 0.2158 0.6307 -0.1421 + -0.0877 -0.1421 0.1779 + +Total spin-spin coupling tensor J (Hz): + 1.8264 0.6400 -0.2288 + 0.8549 2.8115 -0.1846 + -0.1743 -0.0963 1.9647 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -1.980 -3.007 2.754 iso= -0.744 + J[15,16](PSO) 1.848 2.622 -2.189 iso= 0.760 + J[15,16](FC) 2.153 2.153 2.153 iso= 2.153 + J[15,16](SD) 0.019 0.047 0.029 iso= 0.032 + J[15,16](SD/FC) -0.639 0.135 0.504 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 1.402 1.950 3.251 iso= 2.201 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0940 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1617 -0.3872 -1.9930 + 0.5910 -2.9216 -0.2412 + 0.4134 -0.1399 -2.6733 +Paramagnetic contribution to J (Hz): + -1.0000 0.3201 1.9580 + -0.5661 2.8129 0.2424 + -0.4241 0.1518 2.5655 +Fermi-contact contribution to J (Hz): + -3.2670 0.0000 0.0000 + 0.0000 -3.2670 0.0000 + 0.0000 0.0000 -3.2670 +Spin-dipolar contribution to J (Hz): + 0.0382 -0.0084 -0.0126 + 0.0118 0.0546 0.0127 + 0.0068 -0.0272 -0.0156 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6412 -0.5998 -0.1392 + -0.5998 0.7614 0.1554 + -0.1392 0.1554 -0.1203 + +Total spin-spin coupling tensor J (Hz): + -3.7082 -0.6753 -0.1868 + -0.5631 -2.5598 0.1692 + -0.1431 0.1401 -3.5108 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -2.251 -2.378 0.196 iso= -1.478 + J[15,17](PSO) 2.209 2.274 -0.105 iso= 1.459 + J[15,17](FC) -3.267 -3.267 -3.267 iso= -3.267 + J[15,17](SD) 0.047 -0.008 0.038 iso= 0.026 + J[15,17](SD/FC) 1.007 -0.150 -0.858 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -2.255 -3.528 -3.996 iso= -3.260 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3164 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3445 -1.4017 -1.4799 + -1.8265 -1.0613 0.9909 + 0.8274 -0.6564 -1.9848 +Paramagnetic contribution to J (Hz): + -0.2659 1.2769 1.4731 + 1.6982 1.0448 -0.9902 + -0.8543 0.6672 1.8807 +Fermi-contact contribution to J (Hz): + 3.6449 0.0000 0.0000 + 0.0000 3.6449 0.0000 + 0.0000 0.0000 3.6449 +Spin-dipolar contribution to J (Hz): + -0.0186 0.0097 -0.0092 + -0.0082 -0.0237 0.0047 + 0.0111 -0.0095 0.0054 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0223 0.0392 0.0452 + 0.0392 -0.1078 0.0075 + 0.0452 0.0075 0.1300 + +Total spin-spin coupling tensor J (Hz): + 3.6825 -0.0759 0.0291 + -0.0972 3.4969 0.0130 + 0.0293 0.0088 3.6761 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -1.990 -1.064 0.352 iso= -0.901 + J[15,18](PSO) 1.899 1.024 -0.264 iso= 0.887 + J[15,18](FC) 3.645 3.645 3.645 iso= 3.645 + J[15,18](SD) -0.022 -0.001 -0.014 iso= -0.012 + J[15,18](SD/FC) -0.071 0.064 0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 3.461 3.667 3.727 iso= 3.619 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4042 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7234 -1.2534 -1.8236 + -1.2248 -2.3272 0.9127 + -1.8090 0.9211 -1.3158 +Paramagnetic contribution to J (Hz): + 0.7920 1.1269 1.7303 + 1.1089 2.2870 -0.8540 + 1.7129 -0.8643 1.2568 +Fermi-contact contribution to J (Hz): + 6.6592 0.0000 0.0000 + 0.0000 6.6592 0.0000 + 0.0000 0.0000 6.6592 +Spin-dipolar contribution to J (Hz): + -0.0237 0.0020 0.0120 + -0.0078 -0.0156 -0.0161 + 0.0074 -0.0157 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1102 0.0418 0.0926 + 0.0418 -0.0132 -0.1281 + 0.0926 -0.1281 0.1234 + +Total spin-spin coupling tensor J (Hz): + 6.5940 -0.0827 0.0114 + -0.0820 6.5902 -0.0854 + 0.0039 -0.0868 6.7233 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -3.012 1.384 -2.738 iso= -1.455 + J[15,19](PSO) 2.893 -1.193 2.635 iso= 1.445 + J[15,19](FC) 6.659 6.659 6.659 iso= 6.659 + J[15,19](SD) -0.023 -0.029 0.012 iso= -0.013 + J[15,19](SD/FC) -0.022 -0.186 0.209 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 6.494 6.636 6.777 iso= 6.636 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7029 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4958 -0.3639 -0.7447 + -2.4341 3.1144 2.3378 + 1.7495 -2.7506 0.0686 +Paramagnetic contribution to J (Hz): + -1.6355 0.0387 0.7431 + 2.0721 -2.6901 -2.3266 + -1.7069 2.6760 -0.3644 +Fermi-contact contribution to J (Hz): + -0.3021 0.0000 0.0000 + 0.0000 -0.3021 0.0000 + 0.0000 0.0000 -0.3021 +Spin-dipolar contribution to J (Hz): + 0.0185 -0.0437 -0.0013 + -0.0206 0.0599 -0.0632 + -0.0371 0.0352 0.0238 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0053 -0.3061 0.0903 + -0.3061 0.3318 0.0105 + 0.0903 0.0105 -0.3265 + +Total spin-spin coupling tensor J (Hz): + -0.4286 -0.6750 0.0874 + -0.6887 0.5139 -0.0414 + 0.0958 -0.0289 -0.9007 + + Diagonalized JT*J matrix: + + J[15,20](DSO) 0.823 3.959 -0.104 iso= 1.560 + J[15,20](PSO) -1.111 -3.381 -0.198 iso= -1.563 + J[15,20](FC) -0.302 -0.302 -0.302 iso= -0.302 + J[15,20](SD) -0.012 0.077 0.037 iso= 0.034 + J[15,20](SD/FC) -0.148 0.514 -0.366 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.750 0.867 -0.932 iso= -0.272 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8207 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8221 -0.3530 -0.4739 + -0.9829 -0.8903 1.4854 + -0.9698 1.5934 -0.4463 +Paramagnetic contribution to J (Hz): + 1.7603 0.2958 0.4404 + 0.9368 0.9583 -1.4094 + 0.9386 -1.4900 0.4454 +Fermi-contact contribution to J (Hz): + 0.0349 0.0000 0.0000 + 0.0000 0.0349 0.0000 + 0.0000 0.0000 0.0349 +Spin-dipolar contribution to J (Hz): + 0.0046 -0.0033 0.0016 + 0.0026 0.0078 -0.0066 + 0.0048 0.0123 0.0089 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0385 0.0227 -0.0272 + 0.0227 -0.1385 0.0029 + -0.0272 0.0029 0.1000 + +Total spin-spin coupling tensor J (Hz): + 0.0162 -0.0378 -0.0592 + -0.0209 -0.0277 0.0723 + -0.0535 0.1186 0.1429 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -2.128 -2.193 1.162 iso= -1.053 + J[15,21](PSO) 2.051 2.154 -1.040 iso= 1.055 + J[15,21](FC) 0.035 0.035 0.035 iso= 0.035 + J[15,21](SD) 0.007 0.005 0.009 iso= 0.007 + J[15,21](SD/FC) 0.031 -0.063 0.032 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) -0.005 -0.063 0.199 iso= 0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4400 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9953 -7.3120 -1.4474 + -0.0605 -0.5554 0.1778 + 0.2750 -0.8053 -1.4148 +Paramagnetic contribution to J (Hz): + -0.8940 6.5495 1.3487 + -1.1986 0.2364 -0.3014 + -0.5024 0.7362 0.8865 +Fermi-contact contribution to J (Hz): + 10.5225 0.0000 0.0000 + 0.0000 10.5225 0.0000 + 0.0000 0.0000 10.5225 +Spin-dipolar contribution to J (Hz): + 0.0913 -0.5085 -0.0711 + 0.3209 0.0526 0.1010 + 0.1112 -0.0323 -0.1597 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1259 0.2805 0.0060 + 0.2805 -0.0153 0.0280 + 0.0060 0.0280 0.1412 + +Total spin-spin coupling tensor J (Hz): + 10.5892 -0.9905 -0.1639 + -0.6577 10.2408 0.0053 + -0.1102 -0.0735 9.9757 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.710 -1.261 3.996 iso= -0.325 + J[16,17](PSO) 2.521 0.778 -3.071 iso= 0.076 + J[16,17](FC) 10.523 10.523 10.523 iso= 10.523 + J[16,17](SD) -0.013 -0.170 0.167 iso= -0.005 + J[16,17](SD/FC) 0.223 0.130 -0.352 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 9.543 10.000 11.263 iso= 10.269 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2044 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5514 -2.1879 -0.4223 + -0.3709 0.6931 0.5784 + 0.1622 -1.1580 -2.6758 +Paramagnetic contribution to J (Hz): + 2.4744 2.0717 0.4026 + 0.2968 -0.5334 -0.5979 + -0.1714 1.1691 2.5694 +Fermi-contact contribution to J (Hz): + -1.6704 0.0000 0.0000 + 0.0000 -1.6704 0.0000 + 0.0000 0.0000 -1.6704 +Spin-dipolar contribution to J (Hz): + 0.0182 0.0337 -0.0095 + 0.0104 0.0348 -0.0025 + -0.0065 0.0012 -0.0184 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5347 -0.1117 0.0502 + -0.1117 -0.5272 -0.1472 + 0.0502 -0.1472 -0.0074 + +Total spin-spin coupling tensor J (Hz): + -1.1946 -0.1941 0.0211 + -0.1754 -2.0032 -0.1691 + 0.0346 -0.1349 -1.8027 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.845 -2.065 -0.623 iso= -1.511 + J[16,18](PSO) 1.819 1.997 0.695 iso= 1.503 + J[16,18](FC) -1.670 -1.670 -1.670 iso= -1.670 + J[16,18](SD) 0.008 -0.002 0.029 iso= 0.012 + J[16,18](SD/FC) 0.541 0.000 -0.541 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) -1.149 -1.741 -2.110 iso= -1.667 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6699 -1.9302 -0.5861 + -0.1609 -0.0306 0.7139 + -0.3745 2.6148 -1.7340 +Paramagnetic contribution to J (Hz): + 2.5943 1.8072 0.5283 + 0.1220 0.1300 -0.6264 + 0.3583 -2.5320 1.6582 +Fermi-contact contribution to J (Hz): + -3.2526 0.0000 0.0000 + 0.0000 -3.2526 0.0000 + 0.0000 0.0000 -3.2526 +Spin-dipolar contribution to J (Hz): + 0.0418 -0.0247 0.0383 + 0.0125 0.0306 0.0205 + 0.0104 0.0233 0.0080 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.9615 -0.2489 0.0918 + -0.2489 -0.7437 -0.2462 + 0.0918 -0.2462 -0.2178 + +Total spin-spin coupling tensor J (Hz): + -2.3248 -0.3967 0.0723 + -0.2752 -3.8663 -0.1382 + 0.0860 -0.1401 -3.5382 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -2.284 -2.391 0.241 iso= -1.478 + J[16,19](PSO) 2.238 2.289 -0.145 iso= 1.461 + J[16,19](FC) -3.253 -3.253 -3.253 iso= -3.253 + J[16,19](SD) 0.047 -0.007 0.041 iso= 0.027 + J[16,19](SD/FC) 1.006 -0.152 -0.854 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) -2.246 -3.513 -3.970 iso= -3.243 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1129 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9049 1.1223 0.1156 + 0.6187 1.0574 0.5451 + -0.5299 -2.1906 -2.0136 +Paramagnetic contribution to J (Hz): + 1.7789 -1.0537 -0.1129 + -0.5767 -0.9272 -0.5367 + 0.5119 2.1593 1.9106 +Fermi-contact contribution to J (Hz): + 0.1153 0.0000 0.0000 + 0.0000 0.1153 0.0000 + 0.0000 0.0000 0.1153 +Spin-dipolar contribution to J (Hz): + -0.0278 -0.0458 0.0125 + 0.0313 -0.0305 0.0023 + -0.0050 -0.0137 0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0709 -0.0156 -0.0037 + -0.0156 -0.1160 0.0298 + -0.0037 0.0298 0.0451 + +Total spin-spin coupling tensor J (Hz): + 0.0323 0.0072 0.0115 + 0.0576 0.0990 0.0405 + -0.0267 -0.0152 0.0608 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -1.545 -1.528 0.212 iso= -0.954 + J[16,20](PSO) 1.459 1.440 -0.136 iso= 0.921 + J[16,20](FC) 0.115 0.115 0.115 iso= 0.115 + J[16,20](SD) -0.018 -0.003 -0.034 iso= -0.018 + J[16,20](SD/FC) 0.011 0.039 -0.050 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 0.021 0.063 0.108 iso= 0.064 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4838 -1.6951 -0.4295 + 4.5914 3.4696 0.9250 + -1.4285 -2.1555 -1.3775 +Paramagnetic contribution to J (Hz): + 2.1679 1.9504 0.4046 + -4.2913 -2.6369 -0.9402 + 1.4486 2.1172 0.9465 +Fermi-contact contribution to J (Hz): + 5.4156 0.0000 0.0000 + 0.0000 5.4156 0.0000 + 0.0000 0.0000 5.4156 +Spin-dipolar contribution to J (Hz): + 0.1567 -0.0831 0.1557 + 0.0641 0.2198 0.0002 + 0.0116 -0.0235 0.0446 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1135 0.4969 -0.2096 + 0.4969 -0.1562 -0.2051 + -0.2096 -0.2051 0.0427 + +Total spin-spin coupling tensor J (Hz): + 5.3698 0.6691 -0.0787 + 0.8611 6.3119 -0.2200 + -0.1779 -0.2669 5.0719 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -2.145 -1.698 3.451 iso= -0.131 + J[17,18](PSO) 1.877 1.283 -2.682 iso= 0.159 + J[17,18](FC) 5.416 5.416 5.416 iso= 5.416 + J[17,18](SD) 0.168 0.070 0.183 iso= 0.140 + J[17,18](SD/FC) -0.374 -0.042 0.416 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 4.942 5.028 6.783 iso= 5.585 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6613 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8222 -0.9538 -0.4099 + 3.2395 0.3737 1.4562 + 3.7319 3.8863 0.3315 +Paramagnetic contribution to J (Hz): + 2.5671 1.1616 0.6257 + -2.9728 -0.0447 -0.9510 + -3.5597 -3.3853 -0.3568 +Fermi-contact contribution to J (Hz): + 2.2297 0.0000 0.0000 + 0.0000 2.2297 0.0000 + 0.0000 0.0000 2.2297 +Spin-dipolar contribution to J (Hz): + 0.0452 -0.0374 -0.1525 + 0.0818 0.0623 0.0479 + 0.0441 0.0564 0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3236 0.3810 0.3548 + 0.3810 -0.6735 -0.1166 + 0.3548 -0.1166 0.3499 + +Total spin-spin coupling tensor J (Hz): + 2.3434 0.5514 0.4181 + 0.7295 1.9475 0.4364 + 0.5712 0.4408 2.5577 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -1.806 -2.930 2.619 iso= -0.706 + J[17,19](PSO) 1.699 2.544 -2.077 iso= 0.722 + J[17,19](FC) 2.230 2.230 2.230 iso= 2.230 + J[17,19](SD) 0.026 0.052 0.033 iso= 0.037 + J[17,19](SD/FC) -0.677 0.125 0.553 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 1.471 2.020 3.358 iso= 2.283 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8334 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1398 1.4572 0.3098 + 2.2538 -1.1358 0.3033 + -2.1455 -1.5906 -2.2010 +Paramagnetic contribution to J (Hz): + -0.0697 -1.3282 -0.3158 + -2.0386 1.1217 -0.3386 + 2.1251 1.5532 2.0673 +Fermi-contact contribution to J (Hz): + -0.5455 0.0000 0.0000 + 0.0000 -0.5455 0.0000 + 0.0000 0.0000 -0.5455 +Spin-dipolar contribution to J (Hz): + -0.0437 -0.0131 0.0118 + 0.0049 -0.0606 0.0093 + 0.0070 -0.0204 0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0031 -0.1905 0.0867 + -0.1905 0.0532 0.0232 + 0.0867 0.0232 -0.0562 + +Total spin-spin coupling tensor J (Hz): + -0.5161 -0.0747 0.0925 + 0.0296 -0.5670 -0.0028 + 0.0733 -0.0346 -0.7303 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -1.449 -0.200 -1.548 iso= -1.066 + J[17,20](PSO) 1.413 0.273 1.433 iso= 1.040 + J[17,20](FC) -0.546 -0.546 -0.546 iso= -0.546 + J[17,20](SD) -0.032 -0.062 -0.006 iso= -0.033 + J[17,20](SD/FC) 0.134 -0.041 -0.093 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.479 -0.575 -0.759 iso= -0.604 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7613 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.7615 1.4665 -2.5043 + 0.0231 -5.2967 -0.2897 + 6.2145 -6.9703 7.7628 +Paramagnetic contribution to J (Hz): + 5.9053 -1.9037 2.5467 + -0.5263 4.4522 -0.3695 + -5.6672 5.8660 -5.1955 +Fermi-contact contribution to J (Hz): + -19.8352 0.0000 0.0000 + 0.0000 -19.8352 0.0000 + 0.0000 0.0000 -19.8352 +Spin-dipolar contribution to J (Hz): + 0.4369 -0.5137 -0.4176 + -0.6096 0.1999 0.1998 + 0.1938 -0.3550 0.7340 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0906 3.2371 0.6067 + 3.2371 1.3516 0.3191 + 0.6067 0.3191 -1.4419 + +Total spin-spin coupling tensor J (Hz): + -20.1640 2.2862 0.2315 + 2.1244 -19.1282 -0.1402 + 1.3477 -1.1401 -17.9757 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -5.033 8.539 -7.801 iso= -1.432 + J[18,19](PSO) 3.757 -5.811 7.216 iso= 1.721 + J[18,19](FC) -19.835 -19.835 -19.835 iso= -19.835 + J[18,19](SD) -0.248 0.717 0.901 iso= 0.457 + J[18,19](SD/FC) 3.979 -1.340 -2.639 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -17.381 -17.731 -22.157 iso= -19.089 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4149 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.6166 -1.9475 1.7453 + 0.6798 -1.3245 0.3679 + -5.2213 0.9008 -1.5192 +Paramagnetic contribution to J (Hz): + -3.7304 1.9429 -1.9236 + -0.6380 0.8681 -0.3765 + 4.9429 -0.9243 1.1468 +Fermi-contact contribution to J (Hz): + 5.7172 0.0000 0.0000 + 0.0000 5.7172 0.0000 + 0.0000 0.0000 5.7172 +Spin-dipolar contribution to J (Hz): + 0.2272 0.0275 -0.0174 + -0.0043 0.0291 -0.1441 + -0.0107 0.0162 0.1503 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3980 -0.2819 -0.1997 + -0.2819 -0.1964 0.1095 + -0.1997 0.1095 -0.2016 + +Total spin-spin coupling tensor J (Hz): + 7.2286 -0.2590 -0.3954 + -0.2443 5.0935 -0.0432 + -0.4888 0.1022 5.2934 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.277 -2.095 5.145 iso= 0.591 + J[18,20](PSO) 0.842 1.685 -4.243 iso= -0.572 + J[18,20](FC) 5.717 5.717 5.717 iso= 5.717 + J[18,20](SD) 0.020 0.165 0.222 iso= 0.136 + J[18,20](SD/FC) -0.241 -0.271 0.512 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 5.061 5.202 7.353 iso= 5.872 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4427 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8433 -0.3931 1.0117 + 1.5254 -2.6043 1.1989 + 3.4364 0.5173 0.7830 +Paramagnetic contribution to J (Hz): + 0.8626 0.5540 -0.8348 + -1.3772 2.4923 -1.0786 + -3.2140 -0.3577 -0.7284 +Fermi-contact contribution to J (Hz): + -0.2149 0.0000 0.0000 + 0.0000 -0.2149 0.0000 + 0.0000 0.0000 -0.2149 +Spin-dipolar contribution to J (Hz): + -0.0261 -0.0194 -0.0471 + 0.0063 -0.0532 -0.0150 + 0.0168 0.0041 -0.0185 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1019 -0.1754 -0.0572 + -0.1754 -0.0410 -0.1409 + -0.0572 -0.1409 0.1429 + +Total spin-spin coupling tensor J (Hz): + -0.3235 -0.0339 0.0726 + -0.0210 -0.4211 -0.0357 + 0.1819 0.0228 -0.0359 + + Diagonalized JT*J matrix: + + J[18,21](DSO) 1.452 -2.230 -1.887 iso= -0.888 + J[18,21](PSO) -1.346 2.060 1.913 iso= 0.876 + J[18,21](FC) -0.215 -0.215 -0.215 iso= -0.215 + J[18,21](SD) -0.024 -0.020 -0.053 iso= -0.033 + J[18,21](SD/FC) 0.137 0.046 -0.184 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) 0.004 -0.359 -0.426 iso= -0.260 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2724 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.5193 -0.0855 0.4076 + 2.1232 0.5814 1.0144 + -1.9979 -1.2805 0.2312 +Paramagnetic contribution to J (Hz): + -1.5022 0.3277 -0.4951 + -1.8561 -0.4556 -1.0569 + 1.9300 1.1992 -0.3989 +Fermi-contact contribution to J (Hz): + 0.0974 0.0000 0.0000 + 0.0000 0.0974 0.0000 + 0.0000 0.0000 0.0974 +Spin-dipolar contribution to J (Hz): + 0.0188 0.0409 0.0458 + 0.0036 0.0533 -0.0205 + 0.0156 -0.0043 0.0208 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1277 0.1257 -0.0404 + 0.1257 -0.0843 -0.0433 + -0.0404 -0.0433 -0.0434 + +Total spin-spin coupling tensor J (Hz): + 0.2611 0.4088 -0.0822 + 0.3964 0.1922 -0.1063 + -0.0926 -0.1289 -0.0930 + + Diagonalized JT*J matrix: + + J[18,22](DSO) -0.197 0.274 2.255 iso= 0.777 + J[18,22](PSO) -0.002 -0.442 -1.912 iso= -0.786 + J[18,22](FC) 0.097 0.097 0.097 iso= 0.097 + J[18,22](SD) 0.043 -0.002 0.052 iso= 0.031 + J[18,22](SD/FC) -0.051 -0.115 0.166 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,22](Total) -0.110 -0.188 0.658 iso= 0.120 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1480 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7298 -0.0686 0.3100 + 2.4091 -0.1839 1.3413 + 0.6169 0.5045 -0.7808 +Paramagnetic contribution to J (Hz): + 0.6946 0.1534 -0.3128 + -2.2816 0.2786 -1.2830 + -0.5883 -0.4447 0.6889 +Fermi-contact contribution to J (Hz): + 0.1254 0.0000 0.0000 + 0.0000 0.1254 0.0000 + 0.0000 0.0000 0.1254 +Spin-dipolar contribution to J (Hz): + 0.0058 0.0431 -0.0393 + -0.0046 -0.0124 -0.0495 + 0.0157 0.0072 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0151 -0.0659 0.0573 + -0.0659 -0.0583 0.0659 + 0.0573 0.0659 0.0733 + +Total spin-spin coupling tensor J (Hz): + 0.0810 0.0620 0.0153 + 0.0571 0.1494 0.0747 + 0.1017 0.1330 0.1126 + + Diagonalized JT*J matrix: + + J[18,23](DSO) -1.517 -1.420 1.242 iso= -0.565 + J[18,23](PSO) 1.422 1.337 -1.096 iso= 0.554 + J[18,23](FC) 0.125 0.125 0.125 iso= 0.125 + J[18,23](SD) 0.015 -0.005 -0.011 iso= -0.000 + J[18,23](SD/FC) -0.015 0.009 0.006 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,23](Total) 0.030 0.046 0.267 iso= 0.114 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0781 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8184 -0.2558 -3.4303 + 0.7733 -4.9367 -1.1325 + -4.6172 -0.3515 0.0246 +Paramagnetic contribution to J (Hz): + 2.0438 0.3767 2.9863 + -0.6638 4.6194 1.0304 + 4.1459 0.2094 0.0384 +Fermi-contact contribution to J (Hz): + 11.2254 0.0000 0.0000 + 0.0000 11.2254 0.0000 + 0.0000 0.0000 11.2254 +Spin-dipolar contribution to J (Hz): + -0.0263 -0.0120 0.0299 + -0.0119 0.0536 0.0405 + 0.0349 -0.0014 0.0303 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7240 -0.3625 0.0186 + -0.3625 0.0632 0.1350 + 0.0186 0.1350 0.6607 + +Total spin-spin coupling tensor J (Hz): + 10.7005 -0.2535 -0.3956 + -0.2650 11.0249 0.0735 + -0.4178 -0.0086 11.9795 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -3.834 -4.811 1.914 iso= -2.244 + J[19,20](PSO) 3.833 4.482 -1.614 iso= 2.234 + J[19,20](FC) 11.225 11.225 11.225 iso= 11.225 + J[19,20](SD) -0.002 0.048 0.012 iso= 0.019 + J[19,20](SD/FC) -0.747 0.176 0.571 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 10.476 11.121 12.108 iso= 11.235 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6763 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4313 0.4245 -1.0412 + 2.1404 1.3588 -1.4308 + 3.4496 1.9072 0.0188 +Paramagnetic contribution to J (Hz): + -2.2513 -0.0027 1.2116 + -1.6829 -1.2717 1.5678 + -3.2459 -1.7374 -0.2597 +Fermi-contact contribution to J (Hz): + -0.2333 0.0000 0.0000 + 0.0000 -0.2333 0.0000 + 0.0000 0.0000 -0.2333 +Spin-dipolar contribution to J (Hz): + 0.0357 0.1107 0.0572 + 0.0123 0.0056 0.0382 + -0.0218 -0.0071 0.0772 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2095 0.1483 0.2542 + 0.1483 -0.0012 0.0479 + 0.2542 0.0479 -0.2084 + +Total spin-spin coupling tensor J (Hz): + 0.1920 0.6808 0.4819 + 0.6181 -0.1416 0.2231 + 0.4362 0.2106 -0.6054 + + Diagonalized JT*J matrix: + + J[19,21](DSO) 0.740 0.851 2.217 iso= 1.270 + J[19,21](PSO) -1.037 -0.891 -1.854 iso= -1.261 + J[19,21](FC) -0.233 -0.233 -0.233 iso= -0.233 + J[19,21](SD) -0.018 0.044 0.093 iso= 0.040 + J[19,21](SD/FC) -0.033 -0.124 0.157 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) -0.581 -0.354 0.380 iso= -0.185 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1092 0.0515 -0.6559 + 1.5446 -1.1088 -1.6284 + -1.6276 -1.3785 -0.0565 +Paramagnetic contribution to J (Hz): + 1.0601 0.0397 0.5764 + -1.4363 1.1741 1.4999 + 1.5639 1.2759 0.0475 +Fermi-contact contribution to J (Hz): + 0.0043 0.0000 0.0000 + 0.0000 0.0043 0.0000 + 0.0000 0.0000 0.0043 +Spin-dipolar contribution to J (Hz): + -0.0091 -0.0572 -0.0349 + 0.0133 0.0125 0.0042 + -0.0166 0.0014 -0.0124 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0379 -0.0224 -0.0779 + -0.0224 -0.1549 -0.0332 + -0.0779 -0.0332 0.1170 + +Total spin-spin coupling tensor J (Hz): + -0.0160 0.0116 -0.1923 + 0.0992 -0.0727 -0.1575 + -0.1582 -0.1345 0.0999 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -1.653 -1.781 1.160 iso= -0.758 + J[19,22](PSO) 1.580 1.771 -1.069 iso= 0.761 + J[19,22](FC) 0.004 0.004 0.004 iso= 0.004 + J[19,22](SD) 0.009 -0.025 0.007 iso= -0.003 + J[19,22](SD/FC) -0.038 -0.124 0.162 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) -0.097 -0.155 0.264 iso= 0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3111 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8311 0.0755 -0.3865 + 2.0491 0.3841 -1.5102 + 0.2614 0.3852 -1.1959 +Paramagnetic contribution to J (Hz): + 0.7850 0.0221 0.3679 + -1.9525 -0.2764 1.4679 + -0.2704 -0.3880 1.1379 +Fermi-contact contribution to J (Hz): + 0.0765 0.0000 0.0000 + 0.0000 0.0765 0.0000 + 0.0000 0.0000 0.0765 +Spin-dipolar contribution to J (Hz): + -0.0043 -0.0348 0.0612 + 0.0087 -0.0117 -0.0209 + -0.0091 -0.0094 0.0081 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0090 0.0133 -0.0162 + 0.0133 -0.0057 0.0022 + -0.0162 0.0022 -0.0033 + +Total spin-spin coupling tensor J (Hz): + 0.0351 0.0761 0.0264 + 0.1185 0.1668 -0.0610 + -0.0343 -0.0100 0.0232 + + Diagonalized JT*J matrix: + + J[19,23](DSO) -1.238 -1.496 1.091 iso= -0.548 + J[19,23](PSO) 1.150 1.437 -0.941 iso= 0.549 + J[19,23](FC) 0.077 0.077 0.077 iso= 0.077 + J[19,23](SD) 0.028 -0.015 -0.021 iso= -0.003 + J[19,23](SD/FC) -0.017 0.003 0.014 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) 0.001 0.005 0.219 iso= 0.075 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.6177 -0.0123 -0.2590 + -0.4622 -4.7288 2.7870 + -1.1149 2.1469 2.3380 +Paramagnetic contribution to J (Hz): + 4.3292 -0.0217 0.2498 + 0.4342 4.5995 -2.5132 + 1.0719 -1.7162 -2.0812 +Fermi-contact contribution to J (Hz): + 9.9390 0.0000 0.0000 + 0.0000 9.9390 0.0000 + 0.0000 0.0000 9.9390 +Spin-dipolar contribution to J (Hz): + 0.0461 0.0199 0.0023 + -0.0071 -0.0736 -0.0616 + 0.0075 -0.0297 -0.0700 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3480 -0.0443 0.0596 + -0.0443 -0.6180 -0.5825 + 0.0596 -0.5825 0.2700 + +Total spin-spin coupling tensor J (Hz): + 10.0446 -0.0584 0.0526 + -0.0794 9.1182 -0.3703 + 0.0240 -0.1815 10.3957 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -3.560 -4.276 0.828 iso= -2.336 + J[20,21](PSO) 3.576 4.009 -0.737 iso= 2.283 + J[20,21](FC) 9.939 9.939 9.939 iso= 9.939 + J[20,21](SD) -0.090 0.042 -0.050 iso= -0.033 + J[20,21](SD/FC) -0.807 0.328 0.480 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 9.058 10.042 10.459 iso= 9.853 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4968 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7595 -0.2205 -0.1838 + -0.9347 3.5794 3.1445 + 0.5074 -2.8357 0.1272 +Paramagnetic contribution to J (Hz): + -2.1145 0.1222 0.1919 + 0.8032 -2.8078 -3.2036 + -0.5052 2.7860 -0.6516 +Fermi-contact contribution to J (Hz): + -0.6603 0.0000 0.0000 + 0.0000 -0.6603 0.0000 + 0.0000 0.0000 -0.6603 +Spin-dipolar contribution to J (Hz): + -0.0126 -0.0232 -0.0142 + -0.0148 0.1358 -0.0664 + 0.0085 0.0471 0.1061 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0927 -0.1637 -0.0036 + -0.1637 0.6560 -0.0606 + -0.0036 -0.0606 -0.5633 + +Total spin-spin coupling tensor J (Hz): + -1.1206 -0.2851 -0.0096 + -0.3100 0.9030 -0.1861 + 0.0071 -0.0632 -1.6419 + + Diagonalized JT*J matrix: + + J[20,22](DSO) 3.673 1.655 0.138 iso= 1.822 + J[20,22](PSO) -2.896 -2.022 -0.656 iso= -1.858 + J[20,22](FC) -0.660 -0.660 -0.660 iso= -0.660 + J[20,22](SD) 0.137 -0.014 0.106 iso= 0.076 + J[20,22](SD/FC) 0.673 -0.116 -0.557 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 0.928 -1.157 -1.630 iso= -0.620 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7678 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5377 -0.0890 -0.1376 + -0.6595 0.0065 3.2821 + -0.2164 1.0935 -1.5552 +Paramagnetic contribution to J (Hz): + 2.3977 0.0632 0.1447 + 0.6329 0.1532 -3.1737 + 0.2119 -1.0512 1.3249 +Fermi-contact contribution to J (Hz): + -0.3557 0.0000 0.0000 + 0.0000 -0.3557 0.0000 + 0.0000 0.0000 -0.3557 +Spin-dipolar contribution to J (Hz): + 0.0065 0.0043 -0.0017 + -0.0000 0.0117 -0.0865 + -0.0044 0.0590 0.0162 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2915 0.0657 0.0825 + 0.0657 -0.2539 -0.1796 + 0.0825 -0.1796 -0.0377 + +Total spin-spin coupling tensor J (Hz): + -0.1978 0.0442 0.0879 + 0.0391 -0.4382 -0.1576 + 0.0736 -0.0783 -0.6075 + + Diagonalized JT*J matrix: + + J[20,23](DSO) -2.558 -1.951 0.423 iso= -1.362 + J[20,23](PSO) 2.416 1.983 -0.523 iso= 1.292 + J[20,23](FC) -0.356 -0.356 -0.356 iso= -0.356 + J[20,23](SD) 0.006 0.023 0.006 iso= 0.011 + J[20,23](SD/FC) 0.311 -0.077 -0.234 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) -0.181 -0.378 -0.685 iso= -0.414 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.0790 0.0108 0.1061 + 0.0275 -5.3239 -2.7317 + 0.0302 -1.7070 1.6163 +Paramagnetic contribution to J (Hz): + 4.7765 -0.0228 -0.0935 + -0.0303 5.1406 2.1396 + -0.0204 1.2600 -2.1940 +Fermi-contact contribution to J (Hz): + 18.0595 0.0000 0.0000 + 0.0000 18.0595 0.0000 + 0.0000 0.0000 18.0595 +Spin-dipolar contribution to J (Hz): + -0.0455 -0.0053 -0.0076 + -0.0141 0.4810 0.0477 + -0.0003 0.0364 0.2505 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4287 0.0321 -0.0071 + 0.0321 -1.2943 0.4989 + -0.0071 0.4989 0.8657 + +Total spin-spin coupling tensor J (Hz): + 18.1401 0.0149 -0.0022 + 0.0152 17.0629 -0.0456 + 0.0024 0.0882 18.5980 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -5.253 -5.079 1.545 iso= -2.929 + J[21,22](PSO) 5.086 4.776 -2.139 iso= 2.574 + J[21,22](FC) 18.060 18.060 18.060 iso= 18.060 + J[21,22](SD) 0.480 -0.046 0.252 iso= 0.229 + J[21,22](SD/FC) -1.310 0.429 0.881 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) 17.062 18.140 18.598 iso= 17.934 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4650 -0.0250 0.1364 + -0.0361 1.6302 -6.9623 + -0.0130 0.2894 -1.3138 +Paramagnetic contribution to J (Hz): + 0.9856 0.0047 -0.1253 + 0.0162 -1.2742 6.2975 + 0.0301 -1.5321 0.6861 +Fermi-contact contribution to J (Hz): + 10.7333 0.0000 0.0000 + 0.0000 10.7333 0.0000 + 0.0000 0.0000 10.7333 +Spin-dipolar contribution to J (Hz): + -0.1674 -0.0127 0.0108 + -0.0114 0.0970 -0.5293 + -0.0051 0.3772 0.0130 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1302 0.0091 -0.0065 + 0.0091 -0.2145 0.2869 + -0.0065 0.2869 0.0843 + +Total spin-spin coupling tensor J (Hz): + 10.2167 -0.0239 0.0154 + -0.0222 10.9718 -0.9072 + 0.0055 -0.5786 10.2029 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -3.484 -1.466 3.801 iso= -0.383 + J[21,23](PSO) 2.275 0.986 -2.864 iso= 0.132 + J[21,23](FC) 10.733 10.733 10.733 iso= 10.733 + J[21,23](SD) -0.032 -0.168 0.142 iso= -0.019 + J[21,23](SD/FC) 0.258 0.130 -0.389 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 9.751 10.216 11.424 iso= 10.464 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.5797 0.0208 -0.1435 + 0.0886 -5.6304 11.4184 + 0.0242 1.9552 2.5179 +Paramagnetic contribution to J (Hz): + 5.3542 -0.0546 0.1282 + -0.1076 6.1784 -9.5871 + -0.0085 -1.4242 -0.5926 +Fermi-contact contribution to J (Hz): + 2.8126 0.0000 0.0000 + 0.0000 2.8126 0.0000 + 0.0000 0.0000 2.8126 +Spin-dipolar contribution to J (Hz): + -0.1784 -0.0156 -0.0098 + -0.0090 0.6582 0.9170 + 0.0151 -1.1331 0.5344 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.5443 0.0836 -0.0280 + 0.0836 -2.0400 0.3604 + -0.0280 0.3604 -1.5042 + +Total spin-spin coupling tensor J (Hz): + 4.9529 0.0341 -0.0531 + 0.0555 1.9788 3.1087 + 0.0029 -0.2417 3.7681 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -8.279 -6.575 5.161 iso= -3.231 + J[22,23](PSO) 8.356 5.350 -2.766 iso= 3.647 + J[22,23](FC) 2.813 2.813 2.813 iso= 2.813 + J[22,23](SD) 0.702 -0.178 0.491 iso= 0.338 + J[22,23](SD/FC) -2.178 3.544 -1.366 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 1.413 4.953 4.333 iso= 3.567 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 3.152 11.632 -1.510 0.045 0.295 + 11 H 3.152 0.000 18.864 -1.978 0.064 0.126 + 12 H 11.632 18.864 0.000 5.318 -0.132 -0.198 + 13 H -1.510 -1.978 5.318 0.000 4.889 11.652 + 14 H 0.045 0.064 -0.132 4.889 0.000 -18.729 + 15 H 0.295 0.126 -0.198 11.652 -18.729 0.000 + 16 H 0.000 0.000 0.048 -0.646 5.898 2.201 + 17 H 0.000 0.000 0.000 0.176 -1.690 -3.260 + 18 H 0.000 0.050 0.000 -0.060 1.063 3.619 + 19 H 0.000 0.023 -0.019 -0.246 3.592 6.636 + 20 H -0.031 -0.093 -0.635 11.189 -0.153 -0.272 + 21 H 0.004 0.155 0.044 -0.205 0.007 0.044 + 22 H 0.016 -0.011 0.000 0.131 0.000 0.000 + 23 H 0.000 -0.080 0.000 0.049 0.000 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 0.000 -0.031 0.004 + 11 H 0.000 0.000 0.050 0.023 -0.093 0.155 + 12 H 0.048 0.000 0.000 -0.019 -0.635 0.044 + 13 H -0.646 0.176 -0.060 -0.246 11.189 -0.205 + 14 H 5.898 -1.690 1.063 3.592 -0.153 0.007 + 15 H 2.201 -3.260 3.619 6.636 -0.272 0.044 + 16 H 0.000 10.269 -1.667 -3.243 0.064 0.000 + 17 H 10.269 0.000 5.585 2.283 -0.604 0.000 + 18 H -1.667 5.585 0.000 -19.089 5.872 -0.260 + 19 H -3.243 2.283 -19.089 0.000 11.235 -0.185 + 20 H 0.064 -0.604 5.872 11.235 0.000 9.853 + 21 H 0.000 0.000 -0.260 -0.185 9.853 0.000 + 22 H 0.000 0.000 0.120 0.004 -0.620 17.934 + 23 H 0.000 0.000 0.114 0.075 -0.414 10.464 + 22 H 23 H + 10 H 0.016 0.000 + 11 H -0.011 -0.080 + 12 H 0.000 0.000 + 13 H 0.131 0.049 + 14 H 0.000 0.000 + 15 H 0.000 0.000 + 16 H 0.000 0.000 + 17 H 0.000 0.000 + 18 H 0.120 0.114 + 19 H 0.004 0.075 + 20 H -0.620 -0.414 + 21 H 17.934 10.464 + 22 H 0.000 3.567 + 23 H 3.567 0.000 + +NMR spin-spin coupling calculation done in 10.1 sec + +Maximum memory used throughout the entire PROP-calculation: 223.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 281.875 sec (= 4.698 min) +Startup calculation ... 7.763 sec (= 0.129 min) 2.8 % +SCF iterations ... 92.096 sec (= 1.535 min) 32.7 % +Property integrals ... 10.465 sec (= 0.174 min) 3.7 % +SCF Response ... 160.410 sec (= 2.674 min) 56.9 % +Property calculations ... 11.141 sec (= 0.186 min) 4.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 42 seconds 681 msec