diff --git a/Butadien/p_{0,16}/orca_nmr.out b/Butadien/p_{0,16}/orca_nmr.out new file mode 100644 index 0000000..2841b84 --- /dev/null +++ b/Butadien/p_{0,16}/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 14:13:40 2026 + * Host name: algochem-pc1 + * Process ID: 71097 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701044 0.711934 0.034937 + C -2.785436 0.149691 -0.772329 + C -1.288611 0.145244 -0.590529 + C -0.686525 -1.236704 -0.733107 + C 0.633309 -1.393608 -0.511752 + C 1.455221 -0.181173 -0.127770 + C 2.890170 -0.525197 0.181811 + C 3.598990 -0.161687 1.264153 + C 0.725398 0.619536 0.977263 + C -0.790912 0.805397 0.718013 + H -4.774567 0.658252 -0.203227 + H -3.426086 1.246730 0.957540 + H -3.134685 -0.371104 -1.683559 + H -0.872237 0.753949 -1.435216 + H -1.332366 -2.087591 -1.004944 + H 1.119888 -2.379236 -0.593443 + H 1.483936 0.476590 -1.035537 + H 3.387103 -1.141352 -0.590868 + H 4.650201 -0.467401 1.380711 + H 3.171018 0.451551 2.072637 + H 1.223995 1.603269 1.095320 + H 0.873436 0.078183 1.934023 + H -1.366462 0.361888 1.556116 + H -1.053735 1.882835 0.696722 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 + 1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490 + 2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938 + 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371 + 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071 + 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 + 6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573 + 7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903 + 8 C 6.0000 0 12.011 1.370804 1.170753 1.846759 + 9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848 + 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 + 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488 + 12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465 + 13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165 + 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 + 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445 + 16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881 + 17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579 + 18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166 + 19 H 1.0000 0 1.008 5.992356 0.853308 3.916716 + 20 H 1.0000 0 1.008 2.313015 3.029739 2.069855 + 21 H 1.0000 0 1.008 1.650555 0.147744 3.654774 + 22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633 + 23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343924698586 0.00000000 0.00000000 + C 2 1 0 1.507831587557 127.23825111 0.00000000 + C 3 2 1 1.514138802153 112.71069491 130.36946556 + C 4 3 2 1.347434112971 118.70554923 184.04371481 + C 5 4 3 1.514258941295 118.69094124 0.10927023 + C 6 5 4 1.507737225361 112.70284938 175.95721286 + C 7 6 5 1.343885976363 127.27394462 229.84904600 + C 6 5 4 1.547538188575 109.83848112 46.51812503 + C 3 2 1 1.547833467714 114.82645125 3.43225394 + H 1 2 3 1.100933912435 120.92982749 179.54579197 + H 1 2 3 1.101274243315 122.43109405 359.68054297 + H 2 1 3 1.106138512541 118.46995159 180.37342738 + H 3 2 1 1.121331892381 106.03264586 245.99888101 + H 4 3 2 1.102277024445 119.65523307 3.52901425 + H 5 4 3 1.102222798306 121.62538027 179.46023879 + H 6 5 4 1.121390940610 106.15719841 291.57277364 + H 7 6 5 1.106174591805 114.28140932 50.22516044 + H 8 7 6 1.100950218530 120.91508133 180.48067285 + H 8 7 6 1.101302526867 122.47257165 0.32631520 + H 9 6 5 1.109174034562 108.83835445 191.77654502 + H 9 6 5 1.109219553404 107.48474792 77.01665794 + H 10 3 2 1.109222553949 107.54126646 50.59382888 + H 10 3 2 1.109234817275 108.77552168 295.91421617 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539649624940 0.00000000 0.00000000 + C 2 1 0 2.849388756558 127.23825111 0.00000000 + C 3 2 1 2.861307664812 112.71069491 130.36946556 + C 4 3 2 2.546281457018 118.70554923 184.04371481 + C 5 4 3 2.861534694890 118.69094124 0.10927023 + C 6 5 4 2.849210437850 112.70284938 175.95721286 + C 7 6 5 2.539576450543 127.27394462 229.84904600 + C 6 5 4 2.924423358192 109.83848112 46.51812503 + C 3 2 1 2.924981354896 114.82645125 3.43225394 + H 1 2 3 2.080463586048 120.92982749 179.54579197 + H 1 2 3 2.081106718207 122.43109405 359.68054297 + H 2 1 3 2.090298854885 118.46995159 180.37342738 + H 3 2 1 2.119010181831 106.03264586 245.99888101 + H 4 3 2 2.083001699914 119.65523307 3.52901425 + H 5 4 3 2.082899227363 121.62538027 179.46023879 + H 6 5 4 2.119121766814 106.15719841 291.57277364 + H 7 6 5 2.090367034814 114.28140932 50.22516044 + H 8 7 6 2.080494400102 120.91508133 180.48067285 + H 8 7 6 2.081160166374 122.47257165 0.32631520 + H 9 6 5 2.096035160179 108.83835445 191.77654502 + H 9 6 5 2.096121178323 107.48474792 77.01665794 + H 10 3 2 2.096126848533 107.54126646 50.59382888 + H 10 3 2 2.096150022859 108.77552168 295.91421617 + +--------------------- +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 ... 48627 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 87712 + la=0 lb=0: 5011 shell pairs + la=1 lb=0: 11850 shell pairs + la=1 lb=1: 6759 shell pairs + la=2 lb=0: 5947 shell pairs + la=2 lb=1: 6726 shell pairs + la=2 lb=2: 1723 shell pairs + la=3 lb=0: 2869 shell pairs + la=3 lb=1: 3120 shell pairs + la=3 lb=2: 1588 shell pairs + la=3 lb=3: 380 shell pairs + la=4 lb=0: 878 shell pairs + la=4 lb=1: 996 shell pairs + la=4 lb=2: 506 shell pairs + la=4 lb=3: 233 shell pairs + la=4 lb=4: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 68.86 + MB left = 4027.14 + 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= 498.597730673316 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.018e-06 +Time for diagonalization ... 0.106 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.064 sec +Total time needed ... 0.178 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 ... 109480 +Total number of batches ... 1722 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4562 +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: 125.6 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 .... 498.5977306733 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 73.987057736 + EX = -55.175774211 + EC = -2.414196001 + EX+EC = -57.589970212 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 119.3 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 -389.3905848655616069 0.00e+00 1.10e-03 3.41e-02 1.51e-01 0.700 5.7 + 2 -389.5157765245206178 -1.25e-01 8.25e-04 2.08e-02 7.53e-02 0.700 6.3 + ***Turning on AO-DIIS*** + 3 -389.5636422796060856 -4.79e-02 4.70e-04 9.66e-03 2.51e-02 0.700 6.4 + 4 -389.5910242735982933 -2.74e-02 1.06e-03 2.58e-02 1.45e-02 0.000 6.0 + 5 -389.6515421933442553 -6.05e-02 1.29e-04 4.74e-03 5.37e-03 0.000 5.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6520245896420533 -4.82e-04 6.22e-05 1.22e-03 1.09e-03 5.6 + *** Restarting incremental Fock matrix formation *** + 7 -389.6520569627180635 -3.24e-05 7.23e-05 1.42e-03 2.93e-04 6.3 + 8 -389.6520552425532173 1.72e-06 2.19e-05 4.00e-04 6.40e-04 5.2 + 9 -389.6520617896320005 -6.55e-06 2.19e-05 4.05e-04 2.31e-04 4.7 + 10 -389.6520616036187334 1.86e-07 4.90e-06 1.90e-04 1.24e-04 5.0 + 11 -389.6520627223473525 -1.12e-06 6.28e-06 2.24e-04 1.83e-05 5.1 + 12 -389.6520628532935575 -1.31e-07 2.97e-06 1.71e-04 1.96e-05 4.4 + 13 -389.6520626831501772 1.70e-07 4.09e-06 2.64e-04 3.14e-06 5.0 + 14 -389.6520627804629271 -9.73e-08 2.43e-06 1.01e-04 2.81e-06 4.5 + 15 -389.6520627421326139 3.83e-08 8.23e-06 6.05e-04 1.62e-06 4.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.65206272879249 Eh -10602.97167 eV + +Components: +Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV +Electronic Energy : -888.24979340210837 Eh -24170.50568 eV +One Electron Energy: -1511.97596674834722 Eh -41142.95772 eV +Two Electron Energy: 623.72617334623885 Eh 16972.45204 eV + +Virial components: +Potential Energy : -777.07280115218066 Eh -21145.22592 eV +Kinetic Energy : 387.42073842338817 Eh 10542.25425 eV +Virial Ratio : 2.00575943434129 + +DFT components: +N(Alpha) : 37.000044624956 electrons +N(Beta) : 37.000044624956 electrons +N(Total) : 74.000089249911 electrons +E(X) : -57.104717757714 Eh +E(C) : -2.412117891694 Eh +E(XC) : -59.516835649407 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8330e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.0540e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.2274e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0940e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6230e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7982e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.006529 -272.2915 + 1 2.0000 -10.006523 -272.2913 + 2 2.0000 -9.996117 -272.0082 + 3 2.0000 -9.996096 -272.0076 + 4 2.0000 -9.992941 -271.9217 + 5 2.0000 -9.992840 -271.9190 + 6 2.0000 -9.989489 -271.8278 + 7 2.0000 -9.988881 -271.8113 + 8 2.0000 -9.985670 -271.7239 + 9 2.0000 -9.985650 -271.7234 + 10 2.0000 -0.789698 -21.4888 + 11 2.0000 -0.742194 -20.1961 + 12 2.0000 -0.700593 -19.0641 + 13 2.0000 -0.685396 -18.6506 + 14 2.0000 -0.653874 -17.7928 + 15 2.0000 -0.589731 -16.0474 + 16 2.0000 -0.564005 -15.3474 + 17 2.0000 -0.508674 -13.8417 + 18 2.0000 -0.508482 -13.8365 + 19 2.0000 -0.458331 -12.4718 + 20 2.0000 -0.447186 -12.1686 + 21 2.0000 -0.439880 -11.9698 + 22 2.0000 -0.413195 -11.2436 + 23 2.0000 -0.411721 -11.2035 + 24 2.0000 -0.374555 -10.1922 + 25 2.0000 -0.372860 -10.1460 + 26 2.0000 -0.360662 -9.8141 + 27 2.0000 -0.351565 -9.5666 + 28 2.0000 -0.342178 -9.3111 + 29 2.0000 -0.332219 -9.0401 + 30 2.0000 -0.312843 -8.5129 + 31 2.0000 -0.290952 -7.9172 + 32 2.0000 -0.285917 -7.7802 + 33 2.0000 -0.274954 -7.4819 + 34 2.0000 -0.237702 -6.4682 + 35 2.0000 -0.231196 -6.2912 + 36 2.0000 -0.218228 -5.9383 + 37 0.0000 -0.028402 -0.7729 + 38 0.0000 -0.026778 -0.7287 + 39 0.0000 -0.021888 -0.5956 + 40 0.0000 -0.002745 -0.0747 + 41 0.0000 0.006559 0.1785 + 42 0.0000 0.008468 0.2304 + 43 0.0000 0.010341 0.2814 + 44 0.0000 0.027078 0.7368 + 45 0.0000 0.027355 0.7444 + 46 0.0000 0.034775 0.9463 + 47 0.0000 0.045317 1.2331 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.270184 + 1 C : -0.106628 + 2 C : -0.115626 + 3 C : -0.138300 + 4 C : -0.136471 + 5 C : -0.119999 + 6 C : -0.106754 + 7 C : -0.269720 + 8 C : -0.182033 + 9 C : -0.186610 + 10 H : 0.121556 + 11 H : 0.096862 + 12 H : 0.110568 + 13 H : 0.121149 + 14 H : 0.110738 + 15 H : 0.111380 + 16 H : 0.121827 + 17 H : 0.110513 + 18 H : 0.121328 + 19 H : 0.096518 + 20 H : 0.144349 + 21 H : 0.111076 + 22 H : 0.109345 + 23 H : 0.145115 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.252834 s : 3.252834 + pz : 0.983530 p : 2.951898 + px : 0.992915 + py : 0.975452 + dz2 : 0.013963 d : 0.059384 + dxz : 0.011533 + dyz : 0.009455 + dx2y2 : 0.016481 + dxy : 0.007953 + f0 : 0.000528 f : 0.005596 + f+1 : 0.000885 + f-1 : 0.000832 + f+2 : 0.001031 + f-2 : 0.000929 + f+3 : 0.000830 + f-3 : 0.000562 + g0 : 0.000030 g : 0.000472 + g+1 : 0.000076 + g-1 : 0.000030 + g+2 : 0.000052 + g-2 : 0.000072 + g+3 : 0.000083 + g-3 : 0.000060 + g+4 : 0.000047 + g-4 : 0.000022 + + 1 C s : 3.220175 s : 3.220175 + pz : 0.966682 p : 2.802957 + px : 0.878103 + py : 0.958172 + dz2 : 0.011961 d : 0.074679 + dxz : 0.025649 + dyz : 0.010042 + dx2y2 : 0.005572 + dxy : 0.021454 + f0 : 0.000917 f : 0.008241 + f+1 : 0.001248 + f-1 : 0.000902 + f+2 : 0.001682 + f-2 : 0.000960 + f+3 : 0.000942 + f-3 : 0.001590 + g0 : 0.000039 g : 0.000576 + g+1 : 0.000092 + g-1 : 0.000027 + g+2 : 0.000062 + g-2 : 0.000088 + g+3 : 0.000096 + g-3 : 0.000061 + g+4 : 0.000059 + g-4 : 0.000052 + + 2 C s : 3.456946 s : 3.456946 + pz : 0.896679 p : 2.530169 + px : 0.772859 + py : 0.860632 + dz2 : 0.020401 d : 0.118889 + dxz : 0.028057 + dyz : 0.026921 + dx2y2 : 0.021473 + dxy : 0.022037 + f0 : 0.001448 f : 0.009080 + f+1 : 0.001017 + f-1 : 0.000875 + f+2 : 0.001479 + f-2 : 0.001212 + f+3 : 0.001173 + f-3 : 0.001876 + g0 : 0.000058 g : 0.000541 + g+1 : 0.000050 + g-1 : 0.000066 + g+2 : 0.000064 + g-2 : 0.000063 + g+3 : 0.000061 + g-3 : 0.000015 + g+4 : 0.000079 + g-4 : 0.000085 + + 3 C s : 3.260771 s : 3.260771 + pz : 0.979204 p : 2.787689 + px : 0.876720 + py : 0.931764 + dz2 : 0.004532 d : 0.080664 + dxz : 0.015838 + dyz : 0.013755 + dx2y2 : 0.014897 + dxy : 0.031642 + f0 : 0.001103 f : 0.008599 + f+1 : 0.000905 + f-1 : 0.000645 + f+2 : 0.001342 + f-2 : 0.000560 + f+3 : 0.001542 + f-3 : 0.002502 + g0 : 0.000029 g : 0.000577 + g+1 : 0.000053 + g-1 : 0.000025 + g+2 : 0.000056 + g-2 : 0.000020 + g+3 : 0.000091 + g-3 : 0.000023 + g+4 : 0.000148 + g-4 : 0.000130 + + 4 C s : 3.259566 s : 3.259566 + pz : 0.966544 p : 2.787520 + px : 0.864359 + py : 0.956617 + dz2 : 0.006003 d : 0.080213 + dxz : 0.020240 + dyz : 0.009268 + dx2y2 : 0.017472 + dxy : 0.027231 + f0 : 0.000895 f : 0.008596 + f+1 : 0.000945 + f-1 : 0.000870 + f+2 : 0.001202 + f-2 : 0.000673 + f+3 : 0.001552 + f-3 : 0.002458 + g0 : 0.000033 g : 0.000577 + g+1 : 0.000056 + g-1 : 0.000014 + g+2 : 0.000056 + g-2 : 0.000028 + g+3 : 0.000088 + g-3 : 0.000026 + g+4 : 0.000123 + g-4 : 0.000151 + + 5 C s : 3.459211 s : 3.459211 + pz : 0.922211 p : 2.532301 + px : 0.748606 + py : 0.861483 + dz2 : 0.024548 d : 0.118853 + dxz : 0.021475 + dyz : 0.030993 + dx2y2 : 0.024426 + dxy : 0.017411 + f0 : 0.001142 f : 0.009092 + f+1 : 0.001055 + f-1 : 0.001093 + f+2 : 0.001483 + f-2 : 0.001230 + f+3 : 0.001158 + f-3 : 0.001932 + g0 : 0.000039 g : 0.000542 + g+1 : 0.000040 + g-1 : 0.000065 + g+2 : 0.000069 + g-2 : 0.000064 + g+3 : 0.000065 + g-3 : 0.000057 + g+4 : 0.000073 + g-4 : 0.000070 + + 6 C s : 3.220119 s : 3.220119 + pz : 0.941704 p : 2.803342 + px : 0.897811 + py : 0.963827 + dz2 : 0.013794 d : 0.074482 + dxz : 0.022951 + dyz : 0.016339 + dx2y2 : 0.003880 + dxy : 0.017517 + f0 : 0.001295 f : 0.008234 + f+1 : 0.001481 + f-1 : 0.000868 + f+2 : 0.001432 + f-2 : 0.001318 + f+3 : 0.000726 + f-3 : 0.001114 + g0 : 0.000072 g : 0.000576 + g+1 : 0.000115 + g-1 : 0.000020 + g+2 : 0.000073 + g-2 : 0.000111 + g+3 : 0.000055 + g-3 : 0.000056 + g+4 : 0.000037 + g-4 : 0.000037 + + 7 C s : 3.253041 s : 3.253041 + pz : 0.953895 p : 2.951412 + px : 1.011497 + py : 0.986020 + dz2 : 0.015048 d : 0.059197 + dxz : 0.011584 + dyz : 0.012557 + dx2y2 : 0.011191 + dxy : 0.008817 + f0 : 0.000973 f : 0.005599 + f+1 : 0.001035 + f-1 : 0.000842 + f+2 : 0.000959 + f-2 : 0.000950 + f+3 : 0.000295 + f-3 : 0.000546 + g0 : 0.000063 g : 0.000471 + g+1 : 0.000098 + g-1 : 0.000016 + g+2 : 0.000073 + g-2 : 0.000103 + g+3 : 0.000042 + g-3 : 0.000040 + g+4 : 0.000010 + g-4 : 0.000027 + + 8 C s : 3.312578 s : 3.312578 + pz : 0.962381 p : 2.757241 + px : 0.833628 + py : 0.961232 + dz2 : 0.021553 d : 0.104711 + dxz : 0.019724 + dyz : 0.014661 + dx2y2 : 0.018332 + dxy : 0.030440 + f0 : 0.000931 f : 0.007066 + f+1 : 0.000977 + f-1 : 0.000887 + f+2 : 0.001323 + f-2 : 0.000837 + f+3 : 0.000950 + f-3 : 0.001162 + g0 : 0.000033 g : 0.000436 + g+1 : 0.000042 + g-1 : 0.000060 + g+2 : 0.000062 + g-2 : 0.000044 + g+3 : 0.000053 + g-3 : 0.000028 + g+4 : 0.000048 + g-4 : 0.000065 + + 9 C s : 3.316260 s : 3.316260 + pz : 0.915992 p : 2.758154 + px : 0.855207 + py : 0.986955 + dz2 : 0.015747 d : 0.104704 + dxz : 0.030459 + dyz : 0.009476 + dx2y2 : 0.022756 + dxy : 0.026266 + f0 : 0.001137 f : 0.007057 + f+1 : 0.001027 + f-1 : 0.000827 + f+2 : 0.001076 + f-2 : 0.001121 + f+3 : 0.000652 + f-3 : 0.001217 + g0 : 0.000053 g : 0.000435 + g+1 : 0.000048 + g-1 : 0.000039 + g+2 : 0.000075 + g-2 : 0.000049 + g+3 : 0.000029 + g-3 : 0.000028 + g+4 : 0.000047 + g-4 : 0.000067 + + 10 H s : 0.831666 s : 0.831666 + pz : 0.012841 p : 0.042298 + px : 0.013324 + py : 0.016133 + dz2 : 0.000421 d : 0.004395 + dxz : 0.001409 + dyz : 0.000088 + dx2y2 : 0.001168 + dxy : 0.001310 + f0 : 0.000007 f : 0.000085 + f+1 : 0.000017 + f-1 : 0.000000 + f+2 : 0.000014 + f-2 : -0.000000 + f+3 : 0.000046 + f-3 : 0.000001 + + 11 H s : 0.851848 s : 0.851848 + pz : 0.017252 p : 0.046533 + px : 0.012666 + py : 0.016615 + dz2 : 0.001405 d : 0.004669 + dxz : 0.001060 + dyz : 0.001289 + dx2y2 : 0.000500 + dxy : 0.000416 + f0 : 0.000005 f : 0.000088 + f+1 : 0.000013 + f-1 : 0.000050 + f+2 : 0.000006 + f-2 : 0.000013 + f+3 : 0.000001 + f-3 : -0.000000 + + 12 H s : 0.842055 s : 0.842055 + pz : 0.014754 p : 0.042379 + px : 0.010997 + py : 0.016628 + dz2 : 0.001295 d : 0.004917 + dxz : 0.001321 + dyz : 0.001239 + dx2y2 : 0.000547 + dxy : 0.000516 + f0 : 0.000002 f : 0.000081 + f+1 : 0.000019 + f-1 : 0.000039 + f+2 : 0.000001 + f-2 : 0.000019 + f+3 : 0.000002 + f-3 : -0.000000 + + 13 H s : 0.821542 s : 0.821542 + pz : 0.018526 p : 0.050769 + px : 0.016114 + py : 0.016128 + dz2 : 0.002050 d : 0.006457 + dxz : 0.001032 + dyz : 0.001255 + dx2y2 : 0.001387 + dxy : 0.000733 + f0 : 0.000005 f : 0.000084 + f+1 : 0.000013 + f-1 : 0.000029 + f+2 : 0.000005 + f-2 : 0.000026 + f+3 : 0.000004 + f-3 : 0.000002 + + 14 H s : 0.840926 s : 0.840926 + pz : 0.017667 p : 0.043478 + px : 0.012235 + py : 0.013576 + dz2 : 0.000626 d : 0.004777 + dxz : 0.000603 + dyz : 0.000824 + dx2y2 : 0.001512 + dxy : 0.001212 + f0 : 0.000010 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000009 + f+2 : 0.000001 + f-2 : 0.000016 + f+3 : 0.000038 + f-3 : -0.000000 + + 15 H s : 0.840316 s : 0.840316 + pz : 0.017495 p : 0.043448 + px : 0.011280 + py : 0.014673 + dz2 : 0.000556 d : 0.004775 + dxz : 0.000346 + dyz : 0.001028 + dx2y2 : 0.001598 + dxy : 0.001247 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000025 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000050 + f-3 : -0.000004 + + 16 H s : 0.821158 s : 0.821158 + pz : 0.017971 p : 0.050488 + px : 0.016962 + py : 0.015555 + dz2 : 0.001891 d : 0.006443 + dxz : 0.001362 + dyz : 0.001518 + dx2y2 : 0.000782 + dxy : 0.000889 + f0 : 0.000003 f : 0.000084 + f+1 : 0.000001 + f-1 : 0.000052 + f+2 : 0.000022 + f-2 : 0.000002 + f+3 : 0.000001 + f-3 : 0.000002 + + 17 H s : 0.842057 s : 0.842057 + pz : 0.012765 p : 0.042428 + px : 0.012524 + py : 0.017140 + dz2 : 0.001208 d : 0.004922 + dxz : 0.000983 + dyz : 0.001118 + dx2y2 : 0.000728 + dxy : 0.000885 + f0 : 0.000003 f : 0.000081 + f+1 : 0.000013 + f-1 : 0.000018 + f+2 : 0.000000 + f-2 : 0.000039 + f+3 : 0.000006 + f-3 : 0.000001 + + 18 H s : 0.831931 s : 0.831931 + pz : 0.012446 p : 0.042261 + px : 0.013935 + py : 0.015880 + dz2 : 0.000430 d : 0.004394 + dxz : 0.001276 + dyz : 0.000170 + dx2y2 : 0.001198 + dxy : 0.001320 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000027 + f-1 : 0.000002 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000023 + f-3 : 0.000030 + + 19 H s : 0.852175 s : 0.852175 + pz : 0.015257 p : 0.046541 + px : 0.014025 + py : 0.017259 + dz2 : 0.001273 d : 0.004678 + dxz : 0.000910 + dyz : 0.001203 + dx2y2 : 0.000653 + dxy : 0.000639 + f0 : 0.000001 f : 0.000088 + f+1 : 0.000014 + f-1 : 0.000030 + f+2 : 0.000005 + f-2 : 0.000033 + f+3 : 0.000005 + f-3 : -0.000000 + + 20 H s : 0.811154 s : 0.811154 + pz : 0.014170 p : 0.039041 + px : 0.014315 + py : 0.010556 + dz2 : 0.000429 d : 0.005372 + dxz : 0.000413 + dyz : 0.001601 + dx2y2 : 0.001577 + dxy : 0.001351 + f0 : 0.000003 f : 0.000084 + f+1 : 0.000005 + f-1 : 0.000022 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000047 + f-3 : 0.000001 + + 21 H s : 0.838435 s : 0.838435 + pz : 0.018521 p : 0.044804 + px : 0.015591 + py : 0.010692 + dz2 : 0.002069 d : 0.005599 + dxz : 0.001427 + dyz : 0.000987 + dx2y2 : 0.000646 + dxy : 0.000471 + f0 : 0.000011 f : 0.000086 + f+1 : 0.000005 + f-1 : 0.000054 + f+2 : 0.000011 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 22 H s : 0.840070 s : 0.840070 + pz : 0.017079 p : 0.044880 + px : 0.017121 + py : 0.010680 + dz2 : 0.001874 d : 0.005619 + dxz : 0.001339 + dyz : 0.000704 + dx2y2 : 0.001194 + dxy : 0.000507 + f0 : 0.000003 f : 0.000086 + f+1 : 0.000030 + f-1 : 0.000016 + f+2 : 0.000004 + f-2 : 0.000028 + f+3 : 0.000001 + f-3 : 0.000004 + + 23 H s : 0.810195 s : 0.810195 + pz : 0.013649 p : 0.039222 + px : 0.015017 + py : 0.010556 + dz2 : 0.000498 d : 0.005384 + dxz : 0.000119 + dyz : 0.001755 + dx2y2 : 0.001309 + dxy : 0.001702 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000002 + f-1 : 0.000029 + f+2 : 0.000002 + f-2 : -0.000000 + f+3 : 0.000023 + f-3 : 0.000027 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.224259 + 1 C : 0.076276 + 2 C : -0.074053 + 3 C : 0.110775 + 4 C : 0.110923 + 5 C : -0.074234 + 6 C : 0.076123 + 7 C : 0.224198 + 8 C : 0.136343 + 9 C : 0.136592 + 10 H : -0.097066 + 11 H : -0.098859 + 12 H : -0.070175 + 13 H : -0.033283 + 14 H : -0.074746 + 15 H : -0.074766 + 16 H : -0.033195 + 17 H : -0.070117 + 18 H : -0.097058 + 19 H : -0.098766 + 20 H : -0.049876 + 21 H : -0.049600 + 22 H : -0.049902 + 23 H : -0.049794 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.568788 s : 2.568788 + pz : 0.945626 p : 2.798873 + px : 1.001936 + py : 0.851311 + dz2 : 0.093224 d : 0.367952 + dxz : 0.074613 + dyz : 0.064864 + dx2y2 : 0.092651 + dxy : 0.042600 + f0 : 0.003161 f : 0.037746 + f+1 : 0.008161 + f-1 : 0.005429 + f+2 : 0.005643 + f-2 : 0.006282 + f+3 : 0.006082 + f-3 : 0.002989 + g0 : 0.000129 g : 0.002381 + g+1 : 0.000257 + g-1 : 0.000354 + g+2 : 0.000181 + g-2 : 0.000440 + g+3 : 0.000339 + g-3 : 0.000201 + g+4 : 0.000312 + g-4 : 0.000168 + + 1 C s : 2.560799 s : 2.560799 + pz : 0.941446 p : 2.749086 + px : 0.970187 + py : 0.837453 + dz2 : 0.105797 d : 0.558741 + dxz : 0.146707 + dyz : 0.066448 + dx2y2 : 0.119016 + dxy : 0.120773 + f0 : 0.005490 f : 0.052206 + f+1 : 0.010100 + f-1 : 0.005450 + f+2 : 0.008594 + f-2 : 0.006653 + f+3 : 0.006843 + f-3 : 0.009076 + g0 : 0.000169 g : 0.002892 + g+1 : 0.000325 + g-1 : 0.000308 + g+2 : 0.000235 + g-2 : 0.000504 + g+3 : 0.000431 + g-3 : 0.000183 + g+4 : 0.000334 + g-4 : 0.000403 + + 2 C s : 2.495900 s : 2.495900 + pz : 0.914144 p : 2.768483 + px : 0.929247 + py : 0.925091 + dz2 : 0.135193 d : 0.732291 + dxz : 0.134735 + dyz : 0.150868 + dx2y2 : 0.168412 + dxy : 0.143085 + f0 : 0.010754 f : 0.074958 + f+1 : 0.009495 + f-1 : 0.008597 + f+2 : 0.011199 + f-2 : 0.010791 + f+3 : 0.010295 + f-3 : 0.013827 + g0 : 0.000243 g : 0.002421 + g+1 : 0.000271 + g-1 : 0.000218 + g+2 : 0.000253 + g-2 : 0.000301 + g+3 : 0.000353 + g-3 : 0.000122 + g+4 : 0.000340 + g-4 : 0.000320 + + 3 C s : 2.552021 s : 2.552021 + pz : 0.792826 p : 2.742843 + px : 1.019731 + py : 0.930286 + dz2 : 0.041902 d : 0.536307 + dxz : 0.071882 + dyz : 0.069442 + dx2y2 : 0.149272 + dxy : 0.203809 + f0 : 0.003865 f : 0.055165 + f+1 : 0.004614 + f-1 : 0.003663 + f+2 : 0.010232 + f-2 : 0.003682 + f+3 : 0.011341 + f-3 : 0.017768 + g0 : 0.000184 g : 0.002888 + g+1 : 0.000390 + g-1 : 0.000267 + g+2 : 0.000354 + g-2 : 0.000273 + g+3 : 0.000285 + g-3 : 0.000120 + g+4 : 0.000546 + g-4 : 0.000469 + + 4 C s : 2.552022 s : 2.552022 + pz : 0.791470 p : 2.742838 + px : 1.011110 + py : 0.940258 + dz2 : 0.050103 d : 0.536168 + dxz : 0.087685 + dyz : 0.049951 + dx2y2 : 0.157712 + dxy : 0.190717 + f0 : 0.002969 f : 0.055161 + f+1 : 0.004748 + f-1 : 0.004907 + f+2 : 0.008849 + f-2 : 0.005027 + f+3 : 0.012054 + f-3 : 0.016607 + g0 : 0.000256 g : 0.002888 + g+1 : 0.000389 + g-1 : 0.000166 + g+2 : 0.000339 + g-2 : 0.000339 + g+3 : 0.000224 + g-3 : 0.000168 + g+4 : 0.000320 + g-4 : 0.000687 + + 5 C s : 2.495893 s : 2.495893 + pz : 0.918035 p : 2.768467 + px : 0.925047 + py : 0.925384 + dz2 : 0.129180 d : 0.732486 + dxz : 0.123271 + dyz : 0.159615 + dx2y2 : 0.162525 + dxy : 0.157895 + f0 : 0.008837 f : 0.074966 + f+1 : 0.009350 + f-1 : 0.010485 + f+2 : 0.012225 + f-2 : 0.009338 + f+3 : 0.010079 + f-3 : 0.014652 + g0 : 0.000220 g : 0.002421 + g+1 : 0.000239 + g-1 : 0.000246 + g+2 : 0.000324 + g-2 : 0.000203 + g+3 : 0.000250 + g-3 : 0.000290 + g+4 : 0.000366 + g-4 : 0.000283 + + 6 C s : 2.560780 s : 2.560780 + pz : 0.970647 p : 2.749150 + px : 0.945132 + py : 0.833371 + dz2 : 0.106709 d : 0.558844 + dxz : 0.163070 + dyz : 0.096292 + dx2y2 : 0.091720 + dxy : 0.101052 + f0 : 0.008373 f : 0.052211 + f+1 : 0.008925 + f-1 : 0.005973 + f+2 : 0.009223 + f-2 : 0.007045 + f+3 : 0.006737 + f-3 : 0.005934 + g0 : 0.000280 g : 0.002893 + g+1 : 0.000345 + g-1 : 0.000214 + g+2 : 0.000502 + g-2 : 0.000513 + g+3 : 0.000266 + g-3 : 0.000247 + g+4 : 0.000244 + g-4 : 0.000281 + + 7 C s : 2.568804 s : 2.568804 + pz : 0.966356 p : 2.798933 + px : 0.978258 + py : 0.854319 + dz2 : 0.094244 d : 0.367939 + dxz : 0.092606 + dyz : 0.078176 + dx2y2 : 0.066297 + dxy : 0.036615 + f0 : 0.005649 f : 0.037745 + f+1 : 0.007891 + f-1 : 0.006068 + f+2 : 0.006392 + f-2 : 0.005532 + f+3 : 0.003519 + f-3 : 0.002695 + g0 : 0.000270 g : 0.002381 + g+1 : 0.000222 + g-1 : 0.000245 + g+2 : 0.000501 + g-2 : 0.000484 + g+3 : 0.000195 + g-3 : 0.000112 + g+4 : 0.000085 + g-4 : 0.000267 + + 8 C s : 2.489823 s : 2.489823 + pz : 0.912112 p : 2.744585 + px : 0.892565 + py : 0.939907 + dz2 : 0.122926 d : 0.568065 + dxz : 0.105919 + dyz : 0.092631 + dx2y2 : 0.119345 + dxy : 0.127245 + f0 : 0.006978 f : 0.059470 + f+1 : 0.008325 + f-1 : 0.009765 + f+2 : 0.009754 + f-2 : 0.006883 + f+3 : 0.010103 + f-3 : 0.007662 + g0 : 0.000091 g : 0.001714 + g+1 : 0.000221 + g-1 : 0.000228 + g+2 : 0.000229 + g-2 : 0.000173 + g+3 : 0.000201 + g-3 : 0.000152 + g+4 : 0.000143 + g-4 : 0.000276 + + 9 C s : 2.489867 s : 2.489867 + pz : 0.900638 p : 2.744575 + px : 0.899767 + py : 0.944171 + dz2 : 0.119847 d : 0.567791 + dxz : 0.139982 + dyz : 0.075578 + dx2y2 : 0.136685 + dxy : 0.095700 + f0 : 0.007860 f : 0.059461 + f+1 : 0.009888 + f-1 : 0.008528 + f+2 : 0.007138 + f-2 : 0.009850 + f+3 : 0.006425 + f-3 : 0.009773 + g0 : 0.000245 g : 0.001714 + g+1 : 0.000179 + g-1 : 0.000094 + g+2 : 0.000252 + g-2 : 0.000273 + g+3 : 0.000121 + g-3 : 0.000163 + g+4 : 0.000103 + g-4 : 0.000284 + + 10 H s : 0.791074 s : 0.791074 + pz : 0.063435 p : 0.242487 + px : 0.114061 + py : 0.064991 + dz2 : 0.006811 d : 0.061868 + dxz : 0.019662 + dyz : 0.001035 + dx2y2 : 0.015565 + dxy : 0.018796 + f0 : 0.000169 f : 0.001637 + f+1 : 0.000284 + f-1 : 0.000023 + f+2 : 0.000321 + f-2 : 0.000061 + f+3 : 0.000310 + f-3 : 0.000468 + + 11 H s : 0.783417 s : 0.783417 + pz : 0.104388 p : 0.251510 + px : 0.067319 + py : 0.079804 + dz2 : 0.019094 d : 0.062299 + dxz : 0.014997 + dyz : 0.016097 + dx2y2 : 0.006507 + dxy : 0.005604 + f0 : 0.000426 f : 0.001631 + f+1 : 0.000237 + f-1 : 0.000340 + f+2 : 0.000290 + f-2 : 0.000248 + f+3 : 0.000035 + f-3 : 0.000055 + + 12 H s : 0.771681 s : 0.771681 + pz : 0.102205 p : 0.233415 + px : 0.057294 + py : 0.073916 + dz2 : 0.018823 d : 0.063407 + dxz : 0.015712 + dyz : 0.015875 + dx2y2 : 0.006970 + dxy : 0.006027 + f0 : 0.000399 f : 0.001671 + f+1 : 0.000265 + f-1 : 0.000322 + f+2 : 0.000305 + f-2 : 0.000273 + f+3 : 0.000043 + f-3 : 0.000065 + + 13 H s : 0.722345 s : 0.722345 + pz : 0.092008 p : 0.241225 + px : 0.069842 + py : 0.079376 + dz2 : 0.020662 d : 0.067999 + dxz : 0.012719 + dyz : 0.014792 + dx2y2 : 0.012180 + dxy : 0.007645 + f0 : 0.000380 f : 0.001714 + f+1 : 0.000184 + f-1 : 0.000305 + f+2 : 0.000357 + f-2 : 0.000282 + f+3 : 0.000071 + f-3 : 0.000135 + + 14 H s : 0.774045 s : 0.774045 + pz : 0.069350 p : 0.235645 + px : 0.074124 + py : 0.092171 + dz2 : 0.007029 d : 0.063355 + dxz : 0.008225 + dyz : 0.011658 + dx2y2 : 0.020018 + dxy : 0.016426 + f0 : 0.000147 f : 0.001701 + f+1 : 0.000128 + f-1 : 0.000190 + f+2 : 0.000097 + f-2 : 0.000314 + f+3 : 0.000352 + f-3 : 0.000471 + + 15 H s : 0.774041 s : 0.774041 + pz : 0.065719 p : 0.235658 + px : 0.063814 + py : 0.106125 + dz2 : 0.005606 d : 0.063365 + dxz : 0.004474 + dyz : 0.015078 + dx2y2 : 0.019924 + dxy : 0.018283 + f0 : 0.000200 f : 0.001701 + f+1 : 0.000066 + f-1 : 0.000170 + f+2 : 0.000116 + f-2 : 0.000244 + f+3 : 0.000354 + f-3 : 0.000551 + + 16 H s : 0.722425 s : 0.722425 + pz : 0.098951 p : 0.241092 + px : 0.059319 + py : 0.082822 + dz2 : 0.020330 d : 0.067965 + dxz : 0.014868 + dyz : 0.017017 + dx2y2 : 0.007412 + dxy : 0.008340 + f0 : 0.000398 f : 0.001713 + f+1 : 0.000190 + f-1 : 0.000394 + f+2 : 0.000267 + f-2 : 0.000333 + f+3 : 0.000076 + f-3 : 0.000055 + + 17 H s : 0.771654 s : 0.771654 + pz : 0.088225 p : 0.233386 + px : 0.065174 + py : 0.079987 + dz2 : 0.016935 d : 0.063406 + dxz : 0.012647 + dyz : 0.014271 + dx2y2 : 0.009791 + dxy : 0.009762 + f0 : 0.000271 f : 0.001671 + f+1 : 0.000215 + f-1 : 0.000293 + f+2 : 0.000335 + f-2 : 0.000311 + f+3 : 0.000099 + f-3 : 0.000147 + + 18 H s : 0.791054 s : 0.791054 + pz : 0.058276 p : 0.242497 + px : 0.114019 + py : 0.070202 + dz2 : 0.005723 d : 0.061871 + dxz : 0.019315 + dyz : 0.002104 + dx2y2 : 0.016464 + dxy : 0.018265 + f0 : 0.000199 f : 0.001636 + f+1 : 0.000217 + f-1 : 0.000042 + f+2 : 0.000247 + f-2 : 0.000129 + f+3 : 0.000399 + f-3 : 0.000403 + + 19 H s : 0.783529 s : 0.783529 + pz : 0.091072 p : 0.251328 + px : 0.074972 + py : 0.085284 + dz2 : 0.017957 d : 0.062278 + dxz : 0.012128 + dyz : 0.014622 + dx2y2 : 0.009154 + dxy : 0.008418 + f0 : 0.000308 f : 0.001631 + f+1 : 0.000198 + f-1 : 0.000317 + f+2 : 0.000335 + f-2 : 0.000283 + f+3 : 0.000076 + f-3 : 0.000115 + + 20 H s : 0.747885 s : 0.747885 + pz : 0.061505 p : 0.234369 + px : 0.069244 + py : 0.103619 + dz2 : 0.005432 d : 0.065916 + dxz : 0.004160 + dyz : 0.019285 + dx2y2 : 0.019748 + dxy : 0.017291 + f0 : 0.000221 f : 0.001707 + f+1 : 0.000068 + f-1 : 0.000166 + f+2 : 0.000197 + f-2 : 0.000215 + f+3 : 0.000325 + f-3 : 0.000515 + + 21 H s : 0.742620 s : 0.742620 + pz : 0.101771 p : 0.238470 + px : 0.060256 + py : 0.076443 + dz2 : 0.022046 d : 0.066792 + dxz : 0.016130 + dyz : 0.016831 + dx2y2 : 0.006387 + dxy : 0.005398 + f0 : 0.000513 f : 0.001719 + f+1 : 0.000262 + f-1 : 0.000360 + f+2 : 0.000251 + f-2 : 0.000256 + f+3 : 0.000028 + f-3 : 0.000048 + + 22 H s : 0.742637 s : 0.742637 + pz : 0.091215 p : 0.238737 + px : 0.075373 + py : 0.072149 + dz2 : 0.020090 d : 0.066809 + dxz : 0.014637 + dyz : 0.013310 + dx2y2 : 0.011512 + dxy : 0.007261 + f0 : 0.000379 f : 0.001719 + f+1 : 0.000309 + f-1 : 0.000193 + f+2 : 0.000380 + f-2 : 0.000260 + f+3 : 0.000106 + f-3 : 0.000092 + + 23 H s : 0.747808 s : 0.747808 + pz : 0.060145 p : 0.234354 + px : 0.061114 + py : 0.113094 + dz2 : 0.005490 d : 0.065925 + dxz : 0.000804 + dyz : 0.021738 + dx2y2 : 0.017563 + dxy : 0.020329 + f0 : 0.000216 f : 0.001707 + f+1 : 0.000049 + f-1 : 0.000194 + f+2 : 0.000329 + f-2 : 0.000046 + f+3 : 0.000439 + f-3 : 0.000434 + + + + ***************************** + * 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 6.2702 6.0000 -0.2702 3.9085 3.9085 0.0000 + 1 C 6.1066 6.0000 -0.1066 3.7548 3.7548 -0.0000 + 2 C 6.1156 6.0000 -0.1156 3.4845 3.4845 -0.0000 + 3 C 6.1383 6.0000 -0.1383 3.7706 3.7706 0.0000 + 4 C 6.1365 6.0000 -0.1365 3.7667 3.7667 0.0000 + 5 C 6.1200 6.0000 -0.1200 3.4870 3.4870 -0.0000 + 6 C 6.1068 6.0000 -0.1068 3.7538 3.7538 0.0000 + 7 C 6.2697 6.0000 -0.2697 3.9083 3.9083 0.0000 + 8 C 6.1820 6.0000 -0.1820 3.5688 3.5688 0.0000 + 9 C 6.1866 6.0000 -0.1866 3.5730 3.5730 0.0000 + 10 H 0.8784 1.0000 0.1216 1.0217 1.0217 -0.0000 + 11 H 0.9031 1.0000 0.0969 1.0352 1.0352 0.0000 + 12 H 0.8894 1.0000 0.1106 1.0118 1.0118 -0.0000 + 13 H 0.8789 1.0000 0.1211 1.0180 1.0180 -0.0000 + 14 H 0.8893 1.0000 0.1107 1.0259 1.0259 0.0000 + 15 H 0.8886 1.0000 0.1114 1.0252 1.0252 -0.0000 + 16 H 0.8782 1.0000 0.1218 1.0179 1.0179 0.0000 + 17 H 0.8895 1.0000 0.1105 1.0119 1.0119 -0.0000 + 18 H 0.8787 1.0000 0.1213 1.0216 1.0216 -0.0000 + 19 H 0.9035 1.0000 0.0965 1.0352 1.0352 0.0000 + 20 H 0.8557 1.0000 0.1443 0.9906 0.9906 0.0000 + 21 H 0.8889 1.0000 0.1111 1.0191 1.0191 -0.0000 + 22 H 0.8907 1.0000 0.1093 1.0195 1.0195 -0.0000 + 23 H 0.8549 1.0000 0.1451 0.9909 0.9909 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8304 B( 0-C , 10-H ) : 0.9977 B( 0-C , 11-H ) : 1.0068 +B( 1-C , 2-C ) : 0.9136 B( 1-C , 12-H ) : 1.0037 B( 2-C , 3-C ) : 0.9242 +B( 2-C , 9-C ) : 0.6879 B( 2-C , 13-H ) : 0.9549 B( 3-C , 4-C ) : 1.7772 +B( 3-C , 14-H ) : 1.0158 B( 4-C , 5-C ) : 0.9235 B( 4-C , 15-H ) : 1.0155 +B( 5-C , 6-C ) : 0.9143 B( 5-C , 8-C ) : 0.6877 B( 5-C , 16-H ) : 0.9543 +B( 6-C , 7-C ) : 1.8299 B( 6-C , 17-H ) : 1.0038 B( 7-C , 18-H ) : 0.9976 +B( 7-C , 19-H ) : 1.0073 B( 8-C , 9-C ) : 0.8639 B( 8-C , 20-H ) : 1.0028 +B( 8-C , 21-H ) : 0.9958 B( 9-C , 22-H ) : 0.9965 B( 9-C , 23-H ) : 1.0035 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 25 sec + +Total time .... 85.722 sec +Sum of individual times .... 81.577 sec ( 95.2%) + +SCF preparation .... 0.598 sec ( 0.7%) +Fock matrix formation .... 73.654 sec ( 85.9%) + Startup .... 0.205 sec ( 0.3% of F) + Split-RI-J .... 48.398 sec ( 65.7% of F) + XC integration .... 28.256 sec ( 38.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.086 sec ( 7.4% of XC) + Density eval. .... 10.389 sec ( 36.8% of XC) + XC-Functional eval. .... 0.153 sec ( 0.5% of XC) + XC-Potential eval. .... 13.351 sec ( 47.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.745 sec ( 0.9%) +Total Energy calculation .... 0.371 sec ( 0.4%) +Population analysis .... 0.280 sec ( 0.3%) +Orbital Transformation .... 0.607 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.737 sec ( 3.2%) +SOSCF solution .... 2.585 sec ( 3.0%) +Finished LeanSCF after 85.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 149.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 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 ... ( 0.0078, -0.1652, 0.1192) +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 ( 0.4 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 27.3 sec) + DFT XC-terms ... done ( 38.5 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 1.1 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 8.0 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 76.4 sec) + + +Property integrals calculated in 76.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 320.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.652062728792 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.007832 -0.165225 0.119174 +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 = 1.9112e-01 ( 2.8 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.2233e-03 ( 2.3 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.6913e-05 ( 1.8 sec 3/ 3 done) + +CP-SCF equations solved in 6.9 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 184.3 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 ... 0.007832 -0.165225 0.119174 + +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 : -389.6520627287924867 Eh +Basis : AO + X Y Z +Electronic contribution: 0.128269373 -2.041471810 -2.206203920 +Nuclear contribution : -0.101873648 2.149011196 2.123449133 + ----------------------------------------- +Total Dipole Moment : 0.026395724 0.107539386 -0.082754787 + ----------------------------------------- +Magnitude (a.u.) : 0.138238231 +Magnitude (Debye) : 0.351373659 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122842 0.023140 0.020286 +Rotational constants in MHz : 3682.712497 693.709613 608.146895 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000376 -0.025741 0.135820 +x,y,z [Debye]: 0.000955 -0.065428 0.345227 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.9 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.120 -7.987 -5.505 + -4.803 238.367 15.121 + -4.943 14.722 251.050 + +Paramagnetic contribution to the shielding tensor (ppm): + -257.286 -14.366 -51.516 + -13.655 -109.840 -74.767 + -45.708 -74.278 -196.562 + +Total shielding tensor (ppm): + 7.833 -22.353 -57.021 + -18.457 128.527 -59.646 + -50.651 -59.556 54.488 + + + Diagonalized sT*s matrix: + + sDSO 256.633 269.540 228.363 iso= 251.512 + sPSO -297.759 -199.764 -66.165 iso= -187.896 + --------------- --------------- --------------- + Total -41.125 69.776 162.197 iso= 63.616 + + Orientation: + X 0.8259635 -0.5601757 -0.0631470 + Y 0.2410903 0.4522769 -0.8586740 + Z 0.5095683 0.6940092 0.5086171 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.065 -6.035 -4.261 + -4.645 242.027 8.854 + 1.222 7.137 253.596 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.413 -19.213 -52.290 + -15.995 -145.244 -90.379 + -56.459 -80.712 -254.534 + +Total shielding tensor (ppm): + -8.348 -25.248 -56.552 + -20.640 96.783 -81.525 + -55.237 -73.575 -0.939 + + + Diagonalized sT*s matrix: + + sDSO 269.862 257.962 237.864 iso= 255.229 + sPSO -233.680 -346.119 -98.394 iso= -226.064 + --------------- --------------- --------------- + Total 36.182 -88.157 139.471 iso= 29.165 + + Orientation: + X 0.8139986 0.5791118 -0.0451202 + Y -0.3437374 0.4176249 -0.8410910 + Z -0.4682424 0.7001564 0.5390084 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.879 -2.824 5.041 + -3.640 244.916 0.166 + 5.813 0.297 235.477 + +Paramagnetic contribution to the shielding tensor (ppm): + -113.062 -1.936 -3.126 + 2.250 -113.565 -5.969 + -11.053 -5.167 -97.358 + +Total shielding tensor (ppm): + 136.817 -4.759 1.915 + -1.391 131.351 -5.803 + -5.240 -4.869 138.119 + + + Diagonalized sT*s matrix: + + sDSO 243.570 249.310 237.392 iso= 243.424 + sPSO -116.418 -111.229 -96.339 iso= -107.995 + --------------- --------------- --------------- + Total 127.152 138.081 141.053 iso= 135.429 + + Orientation: + X 0.3380948 0.9410884 -0.0066712 + Y 0.8234265 -0.2992412 -0.4821032 + Z 0.4556980 -0.1575033 0.8760891 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.845 -5.681 4.977 + -2.312 266.002 2.198 + 5.203 2.890 235.741 + +Paramagnetic contribution to the shielding tensor (ppm): + -222.931 -16.480 -25.229 + -30.261 -319.567 -40.257 + -29.186 -39.874 -108.878 + +Total shielding tensor (ppm): + 43.914 -22.161 -20.252 + -32.573 -53.565 -38.059 + -23.984 -36.983 126.863 + + + Diagonalized sT*s matrix: + + sDSO 270.427 263.376 234.785 iso= 256.196 + sPSO -228.062 -325.872 -97.443 iso= -217.126 + --------------- --------------- --------------- + Total 42.365 -62.496 137.342 iso= 39.070 + + Orientation: + X 0.8513896 0.4894005 -0.1887404 + Y -0.5193740 0.8368954 -0.1727910 + Z 0.0733919 0.2451393 0.9667059 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.909 3.592 6.468 + 0.655 264.546 2.544 + 6.367 4.499 236.292 + +Paramagnetic contribution to the shielding tensor (ppm): + -216.752 5.692 -22.109 + 18.670 -328.125 -32.383 + -18.602 -37.485 -106.838 + +Total shielding tensor (ppm): + 51.157 9.284 -15.641 + 19.325 -63.578 -29.839 + -12.235 -32.986 129.454 + + + Diagonalized sT*s matrix: + + sDSO 270.351 263.515 234.880 iso= 256.249 + sPSO -227.996 -326.248 -97.471 iso= -217.238 + --------------- --------------- --------------- + Total 42.356 -62.733 137.409 iso= 39.011 + + Orientation: + X 0.9250864 0.3353489 -0.1782030 + Y 0.3058522 -0.9360793 -0.1738103 + Z 0.2250992 -0.1062858 0.9685214 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 252.745 0.687 0.967 + 1.485 243.866 1.467 + 0.254 1.457 233.690 + +Paramagnetic contribution to the shielding tensor (ppm): + -115.021 3.994 -4.450 + 0.089 -114.043 -6.022 + 3.411 -5.783 -95.119 + +Total shielding tensor (ppm): + 137.724 4.681 -3.484 + 1.574 129.822 -4.554 + 3.665 -4.326 138.572 + + + Diagonalized sT*s matrix: + + sDSO 243.515 249.315 237.470 iso= 243.433 + sPSO -116.365 -111.273 -96.544 iso= -108.061 + --------------- --------------- --------------- + Total 127.150 138.041 140.926 iso= 135.373 + + Orientation: + X 0.2677255 0.8813437 0.3893024 + Y -0.8959323 0.0790865 0.4370934 + Z -0.3544410 0.4658097 -0.8107977 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.113 -2.999 10.992 + -4.605 241.498 6.881 + 5.245 6.935 256.886 + +Paramagnetic contribution to the shielding tensor (ppm): + -281.391 75.946 17.376 + 75.836 -166.133 -82.538 + 23.751 -73.868 -230.437 + +Total shielding tensor (ppm): + -14.279 72.947 28.368 + 71.231 75.365 -75.657 + 28.996 -66.933 26.449 + + + Diagonalized sT*s matrix: + + sDSO 269.804 257.889 237.804 iso= 255.166 + sPSO -233.618 -346.113 -98.230 iso= -225.987 + --------------- --------------- --------------- + Total 36.186 -88.224 139.574 iso= 29.179 + + Orientation: + X 0.6742331 0.6639870 0.3233126 + Y 0.1613093 -0.5596202 0.8128989 + Z 0.7206865 -0.4959300 -0.4844217 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.610 -2.923 12.061 + -5.997 237.493 12.745 + 11.551 13.506 256.821 + +Paramagnetic contribution to the shielding tensor (ppm): + -255.289 71.814 9.561 + 71.427 -128.938 -67.424 + 3.935 -65.464 -178.635 + +Total shielding tensor (ppm): + 4.320 68.892 21.622 + 65.429 108.555 -54.679 + 15.486 -51.957 78.186 + + + Diagonalized sT*s matrix: + + sDSO 256.561 269.386 227.976 iso= 251.308 + sPSO -297.567 -199.616 -65.679 iso= -187.621 + --------------- --------------- --------------- + Total -41.006 69.770 162.298 iso= 63.687 + + Orientation: + X 0.8690399 0.3930115 -0.3005190 + Y -0.4395928 0.3346925 -0.8335101 + Z -0.2269976 0.8564595 0.4636262 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.155 0.095 2.093 + 0.973 242.705 5.585 + 0.629 2.298 239.860 + +Paramagnetic contribution to the shielding tensor (ppm): + -91.911 -4.095 -4.969 + -0.866 -96.252 1.678 + 3.185 0.569 -84.468 + +Total shielding tensor (ppm): + 158.244 -4.000 -2.876 + 0.107 146.453 7.263 + 3.814 2.867 155.391 + + + Diagonalized sT*s matrix: + + sDSO 239.526 244.766 248.429 iso= 244.240 + sPSO -95.628 -87.229 -89.775 iso= -90.877 + --------------- --------------- --------------- + Total 143.899 157.537 158.654 iso= 153.363 + + Orientation: + X 0.1391299 0.3621651 -0.9216720 + Y 0.9061532 0.3288321 0.2659998 + Z -0.3994111 0.8721846 0.2824267 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.634 -2.581 2.466 + -4.046 243.714 4.688 + 3.217 1.506 240.603 + +Paramagnetic contribution to the shielding tensor (ppm): + -90.745 2.464 2.869 + -1.043 -97.193 0.695 + -5.198 2.875 -84.826 + +Total shielding tensor (ppm): + 157.889 -0.116 5.335 + -5.089 146.522 5.383 + -1.981 4.380 155.776 + + + Diagonalized sT*s matrix: + + sDSO 239.593 244.405 248.953 iso= 244.317 + sPSO -95.831 -86.797 -90.138 iso= -90.922 + --------------- --------------- --------------- + Total 143.762 157.609 158.815 iso= 153.395 + + Orientation: + X -0.2076608 -0.4706173 0.8575525 + Y -0.8971579 0.4410148 0.0247737 + Z 0.3898523 0.7642155 0.5137995 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.519 -3.195 2.564 + -1.208 13.126 7.354 + 2.515 6.913 21.036 + +Paramagnetic contribution to the shielding tensor (ppm): + -14.693 2.057 -3.730 + -0.526 12.033 -6.970 + -4.802 -6.383 4.016 + +Total shielding tensor (ppm): + 27.825 -1.138 -1.166 + -1.734 25.160 0.384 + -2.287 0.530 25.052 + + + Diagonalized sT*s matrix: + + sDSO 30.591 8.671 37.418 iso= 25.560 + sPSO -6.449 16.019 -8.214 iso= 0.452 + --------------- --------------- --------------- + Total 24.142 24.691 29.204 iso= 26.012 + + Orientation: + X -0.4979261 0.1263063 -0.8579722 + Y -0.3712127 0.8630762 0.3424918 + Z -0.7837543 -0.4890258 0.3828616 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.977 -1.215 -1.661 + -0.139 30.369 5.307 + 0.624 5.499 34.138 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.892 -1.741 -1.900 + -1.412 -5.707 -4.634 + -1.947 -4.752 -9.641 + +Total shielding tensor (ppm): + 29.085 -2.956 -3.561 + -1.551 24.662 0.673 + -1.323 0.747 24.497 + + + Diagonalized sT*s matrix: + + sDSO 35.092 26.543 32.848 iso= 31.494 + sPSO -11.760 -2.639 -1.841 iso= -5.413 + --------------- --------------- --------------- + Total 23.332 23.904 31.008 iso= 26.081 + + Orientation: + X -0.5089697 0.1168028 -0.8528229 + Y -0.4075643 0.8399575 0.3582775 + Z -0.7581828 -0.5299326 0.3799082 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.977 0.856 5.147 + 0.808 24.455 7.241 + 4.619 6.278 35.634 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.627 -1.990 -5.825 + -2.123 -1.164 -7.077 + -4.587 -6.163 -12.173 + +Total shielding tensor (ppm): + 27.350 -1.134 -0.678 + -1.315 23.291 0.163 + 0.032 0.115 23.461 + + + Diagonalized sT*s matrix: + + sDSO 23.913 37.537 29.616 iso= 30.355 + sPSO -0.967 -14.100 -1.897 iso= -5.655 + --------------- --------------- --------------- + Total 22.946 23.437 27.719 iso= 24.701 + + Orientation: + X 0.2576587 -0.1105658 -0.9598892 + Y 0.9614456 -0.0694626 0.2660776 + Z -0.0960955 -0.9914384 0.0884054 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.492 2.397 -3.008 + 0.987 34.929 -9.174 + -1.959 -7.807 34.048 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.641 -2.784 2.512 + -0.223 -8.821 5.735 + 1.627 3.894 -2.164 + +Total shielding tensor (ppm): + 26.851 -0.386 -0.496 + 0.764 26.108 -3.438 + -0.332 -3.913 31.883 + + + Diagonalized sT*s matrix: + + sDSO 28.046 29.136 41.287 iso= 32.823 + sPSO -3.725 -2.316 -7.587 iso= -4.542 + --------------- --------------- --------------- + Total 24.321 26.821 33.700 iso= 28.281 + + Orientation: + X 0.0148955 0.9975106 -0.0689256 + Y 0.8972690 -0.0437539 -0.4393108 + Z 0.4412329 0.0553011 0.8956871 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.717 5.565 2.953 + 9.317 40.796 2.431 + 2.225 2.051 23.876 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.974 -6.405 -2.252 + -10.970 -15.761 -1.094 + -1.791 -1.895 -0.254 + +Total shielding tensor (ppm): + 26.743 -0.840 0.701 + -1.653 25.035 1.337 + 0.434 0.156 23.622 + + + Diagonalized sT*s matrix: + + sDSO 27.782 41.338 29.270 iso= 32.796 + sPSO -4.784 -16.342 -1.863 iso= -7.663 + --------------- --------------- --------------- + Total 22.998 24.996 27.407 iso= 25.133 + + Orientation: + X -0.2827234 0.3501102 -0.8930231 + Y -0.4906688 0.7471891 0.4482774 + Z 0.8242036 0.5649171 -0.0394597 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.142 -3.705 0.350 + -7.569 43.926 -0.149 + 1.098 0.624 23.248 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.067 3.938 0.463 + 8.178 -19.291 1.861 + -0.325 -0.314 0.458 + +Total shielding tensor (ppm): + 27.075 0.233 0.813 + 0.609 24.635 1.712 + 0.773 0.310 23.705 + + + Diagonalized sT*s matrix: + + sDSO 27.780 41.334 29.202 iso= 32.772 + sPSO -4.773 -16.333 -1.794 iso= -7.633 + --------------- --------------- --------------- + Total 23.007 25.001 27.407 iso= 25.138 + + Orientation: + X -0.1178930 -0.3366662 -0.9342147 + Y -0.5137555 0.8257620 -0.2327495 + Z 0.8497979 0.4525185 -0.2703157 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.319 1.644 -0.937 + 3.534 34.740 -9.069 + -1.834 -8.000 34.305 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.733 -0.258 -0.932 + -3.369 -8.785 5.693 + -0.276 4.597 -3.007 + +Total shielding tensor (ppm): + 27.586 1.386 -1.869 + 0.165 25.955 -3.376 + -2.110 -3.403 31.298 + + + Diagonalized sT*s matrix: + + sDSO 27.966 29.124 41.273 iso= 32.788 + sPSO -3.665 -2.271 -7.588 iso= -4.508 + --------------- --------------- --------------- + Total 24.301 26.853 33.685 iso= 28.280 + + Orientation: + X 0.0501533 0.9435212 -0.3274942 + Y 0.8919412 -0.1898480 -0.4103641 + Z 0.4493613 0.2715245 0.8510869 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.691 -4.652 -4.084 + -4.975 25.518 7.357 + -3.860 6.327 32.555 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.667 4.715 5.999 + 5.219 -2.565 -7.229 + 5.066 -6.155 -8.472 + +Total shielding tensor (ppm): + 27.024 0.063 1.915 + 0.244 22.953 0.128 + 1.207 0.172 24.084 + + + Diagonalized sT*s matrix: + + sDSO 23.314 37.854 29.596 iso= 30.255 + sPSO -0.381 -14.432 -1.890 iso= -5.568 + --------------- --------------- --------------- + Total 22.932 23.422 27.707 iso= 24.687 + + Orientation: + X -0.0270714 0.4041929 0.9142731 + Y -0.9866439 -0.1577685 0.0405339 + Z 0.1606270 -0.9009646 0.4030654 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.131 -5.898 6.025 + -7.921 13.965 5.802 + 6.036 6.020 22.223 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.215 6.303 -4.169 + 8.888 10.698 -5.337 + -3.092 -5.876 4.246 + +Total shielding tensor (ppm): + 26.916 0.406 1.855 + 0.967 24.662 0.466 + 2.944 0.144 26.469 + + + Diagonalized sT*s matrix: + + sDSO 30.520 8.413 37.386 iso= 25.440 + sPSO -6.372 16.273 -8.172 iso= 0.576 + --------------- --------------- --------------- + Total 24.147 24.686 29.214 iso= 26.016 + + Orientation: + X 0.6268620 -0.2354187 0.7427127 + Y -0.4975856 -0.8545012 0.1491182 + Z -0.5995437 0.4630396 0.6527953 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.597 -0.550 1.380 + -1.370 30.311 4.646 + -0.716 5.666 34.381 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.851 2.154 3.289 + 1.766 -6.382 -4.671 + 3.285 -4.662 -7.790 + +Total shielding tensor (ppm): + 27.746 1.604 4.669 + 0.396 23.928 -0.025 + 2.569 1.005 26.591 + + + Diagonalized sT*s matrix: + + sDSO 34.912 26.543 32.834 iso= 31.430 + sPSO -11.577 -2.606 -1.840 iso= -5.341 + --------------- --------------- --------------- + Total 23.336 23.936 30.994 iso= 26.089 + + Orientation: + X 0.6248454 -0.2451271 0.7412698 + Y -0.5236073 -0.8358349 0.1649708 + Z -0.5791403 0.4912155 0.6506180 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.831 6.604 1.456 + 9.348 42.788 -2.354 + 0.124 -0.170 28.007 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.804 -4.395 -0.139 + -7.595 -10.418 5.626 + 1.224 2.578 -3.603 + +Total shielding tensor (ppm): + 30.635 2.209 1.318 + 1.754 32.370 3.272 + 1.348 2.408 24.404 + + + Diagonalized sT*s matrix: + + sDSO 30.255 26.022 44.350 iso= 33.542 + sPSO -6.825 3.344 -9.736 iso= -4.406 + --------------- --------------- --------------- + Total 23.430 29.366 34.614 iso= 29.137 + + Orientation: + X -0.0972684 -0.8607164 -0.4997060 + Y -0.2889273 0.5048844 -0.8133958 + Z 0.9523969 0.0652610 -0.2977937 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.494 1.986 2.054 + -0.658 34.715 -6.882 + 1.181 -9.860 38.560 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.193 -3.863 -0.721 + -0.820 -10.002 3.727 + 1.043 8.178 -4.558 + +Total shielding tensor (ppm): + 30.687 -1.877 1.333 + -1.478 24.713 -3.155 + 2.223 -1.682 34.002 + + + Diagonalized sT*s matrix: + + sDSO 31.973 27.684 41.112 iso= 33.590 + sPSO -8.079 2.276 -5.564 iso= -3.789 + --------------- --------------- --------------- + Total 23.894 29.960 35.547 iso= 29.801 + + Orientation: + X 0.1910838 -0.8901385 0.4136913 + Y 0.9642196 0.0913198 -0.2488800 + Z 0.1837595 0.4464462 0.8757387 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.991 2.474 -6.409 + 4.011 34.011 -4.894 + -6.244 -8.640 35.990 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.892 -2.023 3.921 + -3.441 -9.933 2.675 + 3.252 8.100 -3.610 + +Total shielding tensor (ppm): + 32.883 0.451 -2.488 + 0.571 24.078 -2.219 + -2.992 -0.540 32.380 + + + Diagonalized sT*s matrix: + + sDSO 32.105 27.871 41.016 iso= 33.664 + sPSO -8.248 2.082 -5.484 iso= -3.884 + --------------- --------------- --------------- + Total 23.857 29.953 35.532 iso= 29.781 + + Orientation: + X 0.0081338 0.6869985 -0.7266133 + Y -0.9897626 -0.0980121 -0.1037480 + Z -0.1424917 0.7200185 0.6791682 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.615 -2.509 -1.993 + -4.240 45.511 -4.346 + 0.017 -1.777 27.565 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.931 0.248 3.429 + 2.132 -12.050 6.869 + 1.171 3.355 -3.156 + +Total shielding tensor (ppm): + 29.545 -2.262 1.437 + -2.108 33.461 2.523 + 1.188 1.578 24.408 + + + Diagonalized sT*s matrix: + + sDSO 30.256 26.099 44.335 iso= 33.563 + sPSO -6.816 3.252 -9.711 iso= -4.425 + --------------- --------------- --------------- + Total 23.440 29.351 34.624 iso= 29.138 + + Orientation: + X -0.2915765 0.8862656 -0.3598839 + Y -0.2591706 0.2889629 0.9215916 + Z 0.9207680 0.3619857 0.1454392 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 63.616 147.872 + 1 C 29.165 165.458 + 2 C 135.429 8.436 + 3 C 39.070 147.407 + 4 C 39.011 147.598 + 5 C 135.373 8.330 + 6 C 29.179 165.593 + 7 C 63.687 147.915 + 8 C 153.363 7.936 + 9 C 153.395 8.130 + 10 H 26.012 4.788 + 11 H 26.081 7.390 + 12 H 24.701 4.528 + 13 H 28.281 8.129 + 14 H 25.133 3.410 + 15 H 25.138 3.404 + 16 H 28.280 8.108 + 17 H 24.687 4.529 + 18 H 26.016 4.797 + 19 H 26.089 7.358 + 20 H 29.137 8.216 + 21 H 29.801 8.620 + 22 H 29.781 8.627 + 23 H 29.138 8.229 + + +NMR shielding tensor and spin rotation calculation done in 4.0 sec + +Maximum memory used throughout the entire PROP-calculation: 141.6 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 ... 182.858 sec (= 3.048 min) +Startup calculation ... 4.323 sec (= 0.072 min) 2.4 % +SCF iterations ... 87.867 sec (= 1.464 min) 48.1 % +Property integrals ... 77.455 sec (= 1.291 min) 42.4 % +SCF Response ... 8.255 sec (= 0.138 min) 4.5 % +Property calculations ... 4.958 sec (= 0.083 min) 2.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 3 seconds 630 msec diff --git a/Butadien/p_{0,16}/orca_opt.out b/Butadien/p_{0,16}/orca_opt.out new file mode 100644 index 0000000..87752b1 --- /dev/null +++ b/Butadien/p_{0,16}/orca_opt.out @@ -0,0 +1,11219 @@ + + ***************** + * 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 14:12:09 2026 + * Host name: algochem-pc1 + * Process ID: 68067 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} + *********************************** + + + +*************************************** +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) 1.3291 0.781372 + 2. B(C 2,C 1) 1.4770 0.453912 + 3. B(C 3,C 2) 1.4979 0.420335 + 4. B(C 4,C 3) 1.3533 0.714904 + 5. B(C 5,C 4) 1.5026 0.413100 + 6. B(C 6,C 5) 1.4701 0.465456 + 7. B(C 7,C 6) 1.3279 0.784953 + 8. B(C 8,C 5) 1.4975 0.420987 + 9. B(C 9,C 8) 1.4876 0.436551 + 10. B(C 9,C 2) 1.5123 0.398687 + 11. B(H 10,C 0) 1.1049 0.340974 + 12. B(H 11,C 0) 1.0845 0.367421 + 13. B(H 12,C 1) 1.0840 0.368128 + 14. B(H 13,C 2) 1.1163 0.326908 + 15. B(H 14,C 3) 1.0811 0.372109 + 16. B(H 15,C 4) 1.0659 0.393434 + 17. B(H 16,C 5) 1.1325 0.308084 + 18. B(H 17,C 6) 1.0847 0.367210 + 19. B(H 18,C 7) 1.1028 0.343600 + 20. B(H 19,C 7) 1.0857 0.365827 + 21. B(H 20,C 8) 1.1251 0.316563 + 22. B(H 21,C 8) 1.1260 0.315523 + 23. B(H 22,C 9) 1.1227 0.319340 + 24. B(H 23,C 9) 1.1049 0.340957 + 25. A(C 1,C 0,H 10) 122.1939 0.363681 + 26. A(H 10,C 0,H 11) 114.1962 0.289272 + 27. A(C 1,C 0,H 11) 123.6099 0.368365 + 28. A(C 0,C 1,H 12) 117.1581 0.368486 + 29. A(C 2,C 1,H 12) 118.5463 0.336156 + 30. A(C 0,C 1,C 2) 124.2956 0.427837 + 31. A(C 9,C 2,H 13) 112.3766 0.322639 + 32. A(C 3,C 2,C 9) 104.6395 0.374953 + 33. A(C 1,C 2,H 13) 105.7995 0.329601 + 34. A(C 3,C 2,H 13) 110.8281 0.325452 + 35. A(C 1,C 2,C 9) 111.2453 0.379971 + 36. A(C 1,C 2,C 3) 112.0994 0.383474 + 37. A(C 4,C 3,H 14) 122.0843 0.363586 + 38. A(C 2,C 3,C 4) 114.4067 0.415360 + 39. A(C 2,C 3,H 14) 123.5091 0.332486 + 40. A(C 5,C 4,H 15) 124.2700 0.334609 + 41. A(C 3,C 4,H 15) 121.6201 0.367072 + 42. A(C 3,C 4,C 5) 114.1099 0.414081 + 43. A(C 4,C 5,C 8) 110.2966 0.377362 + 44. A(C 8,C 5,H 16) 111.0512 0.322381 + 45. A(C 6,C 5,H 16) 105.0236 0.327747 + 46. A(C 4,C 5,H 16) 106.3917 0.321385 + 47. A(C 4,C 5,C 6) 112.1207 0.383991 + 48. A(C 6,C 5,C 8) 111.7193 0.385256 + 49. A(C 7,C 6,H 17) 117.1455 0.368618 + 50. A(C 5,C 6,H 17) 117.8886 0.337424 + 51. A(C 5,C 6,C 7) 124.9659 0.430121 + 52. A(C 6,C 7,H 19) 123.5289 0.368379 + 53. A(C 6,C 7,H 18) 122.2315 0.364443 + 54. A(H 18,C 7,H 19) 114.2396 0.289422 + 55. A(C 5,C 8,C 9) 110.9773 0.380988 + 56. A(H 20,C 8,H 21) 107.3279 0.279261 + 57. A(C 9,C 8,H 21) 110.9005 0.325581 + 58. A(C 5,C 8,H 21) 106.4050 0.323645 + 59. A(C 9,C 8,H 20) 112.7326 0.325757 + 60. A(C 5,C 8,H 20) 108.2175 0.323820 + 61. A(C 2,C 9,C 8) 111.1326 0.377414 + 62. A(H 22,C 9,H 23) 111.7354 0.283012 + 63. A(C 8,C 9,H 23) 114.2324 0.329769 + 64. A(C 2,C 9,H 23) 106.3742 0.324875 + 65. A(C 8,C 9,H 22) 107.8254 0.326226 + 66. A(C 2,C 9,H 22) 105.1942 0.321404 + 67. D(H 12,C 1,C 0,H 10) -0.0003 0.043900 + 68. D(C 2,C 1,C 0,H 11) -0.0059 0.043900 + 69. D(C 2,C 1,C 0,H 10) 179.9995 0.043900 + 70. D(H 12,C 1,C 0,H 11) 179.9943 0.043900 + 71. D(C 3,C 2,C 1,C 0) 116.7665 0.015192 + 72. D(C 9,C 2,C 1,C 0) -0.0113 0.015192 + 73. D(H 13,C 2,C 1,C 0) -122.3213 0.015192 + 74. D(C 9,C 2,C 1,H 12) 179.9885 0.015192 + 75. D(C 3,C 2,C 1,H 12) -63.2337 0.015192 + 76. D(H 14,C 3,C 2,C 9) 122.7832 0.013064 + 77. D(H 14,C 3,C 2,C 1) 2.1005 0.013064 + 78. D(C 4,C 3,C 2,C 1) -177.8997 0.013064 + 79. D(C 4,C 3,C 2,C 9) -57.2170 0.013064 + 80. D(C 4,C 3,C 2,H 13) 64.1388 0.013064 + 81. D(C 5,C 4,C 3,C 2) -0.0040 0.036127 + 82. D(H 15,C 4,C 3,H 14) -0.0043 0.036127 + 83. D(H 15,C 4,C 3,C 2) 179.9959 0.036127 + 84. D(C 5,C 4,C 3,H 14) 179.9959 0.036127 + 85. D(C 8,C 5,C 4,H 15) -126.2169 0.012632 + 86. D(C 8,C 5,C 4,C 3) 53.7829 0.012632 + 87. D(C 6,C 5,C 4,H 15) -1.0302 0.012632 + 88. D(H 16,C 5,C 4,C 3) -66.7477 0.012632 + 89. D(C 6,C 5,C 4,C 3) 178.9696 0.012632 + 90. D(H 17,C 6,C 5,C 8) 179.9608 0.015972 + 91. D(H 17,C 6,C 5,C 4) 55.5605 0.015972 + 92. D(C 7,C 6,C 5,H 16) 120.4412 0.015972 + 93. D(C 7,C 6,C 5,C 8) -0.0393 0.015972 + 94. D(C 7,C 6,C 5,C 4) -124.4396 0.015972 + 95. D(H 19,C 7,C 6,C 5) -0.0166 0.044345 + 96. D(H 18,C 7,C 6,H 17) -0.0015 0.044345 + 97. D(H 18,C 7,C 6,C 5) 179.9986 0.044345 + 98. D(H 19,C 7,C 6,H 17) 179.9832 0.044345 + 99. D(H 20,C 8,C 5,H 16) -51.5173 0.014021 + 100. D(H 20,C 8,C 5,C 6) 65.3738 0.014021 + 101. D(H 20,C 8,C 5,C 4) -169.2114 0.014021 + 102. D(C 9,C 8,C 5,H 16) 72.6691 0.014021 + 103. D(C 9,C 8,C 5,C 6) -170.4398 0.014021 + 104. D(C 9,C 8,C 5,C 4) -45.0250 0.014021 + 105. D(H 22,C 9,C 8,H 21) -15.4010 0.015060 + 106. D(H 22,C 9,C 8,H 20) -135.7765 0.015060 + 107. D(H 22,C 9,C 8,C 5) 102.6457 0.015060 + 108. D(C 2,C 9,C 8,H 20) 109.4239 0.015060 + 109. D(C 2,C 9,C 8,C 5) -12.1539 0.015060 + 110. D(H 22,C 9,C 2,H 13) -173.9575 0.012614 + 111. D(H 22,C 9,C 2,C 3) -53.6286 0.012614 + 112. D(C 2,C 9,C 8,H 21) -130.2005 0.015060 + 113. D(H 22,C 9,C 2,C 1) 67.6198 0.012614 + 114. D(C 8,C 9,C 2,H 13) -57.5309 0.012614 + 115. D(C 8,C 9,C 2,C 3) 62.7979 0.012614 + 116. D(C 8,C 9,C 2,C 1) -175.9537 0.012614 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 116 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.475059 0.778258 0.040390 + C -2.624175 0.277714 -0.849571 + C -1.170742 0.140427 -0.625637 + C -0.730350 -1.291140 -0.644807 + C 0.587941 -1.473999 -0.399519 + C 1.349298 -0.201580 -0.156286 + C 2.769544 -0.452182 0.129045 + C 3.413697 -0.032949 1.211903 + C 0.697362 0.593867 0.932142 + C -0.777661 0.642911 0.745501 + H -4.557367 0.864992 -0.164046 + H -3.177892 1.134624 1.020636 + H -3.035145 -0.047834 -1.798346 + H -0.680944 0.717409 -1.446227 + H -1.398851 -2.118694 -0.837091 + H 1.024144 -2.446458 -0.385572 + H 1.342517 0.367085 -1.135600 + H 3.339871 -1.022296 -0.596367 + H 4.482220 -0.247272 1.380489 + H 2.944780 0.544688 2.002604 + H 1.167459 1.615856 0.950737 + H 0.962986 0.084873 1.900741 + H -1.239780 -0.081563 1.468023 + H -1.213854 1.653260 0.843822 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.566910 1.470694 0.076326 + 1 C 6.0000 0 12.011 -4.958972 0.524803 -1.605457 + 2 C 6.0000 0 12.011 -2.212382 0.265369 -1.182283 + 3 C 6.0000 0 12.011 -1.380161 -2.439901 -1.218509 + 4 C 6.0000 0 12.011 1.111047 -2.785454 -0.754981 + 5 C 6.0000 0 12.011 2.549804 -0.380931 -0.295338 + 6 C 6.0000 0 12.011 5.233680 -0.854500 0.243860 + 7 C 6.0000 0 12.011 6.450952 -0.062265 2.290165 + 8 C 6.0000 0 12.011 1.317823 1.122246 1.761493 + 9 C 6.0000 0 12.011 -1.469566 1.214926 1.408793 + 10 H 1.0000 0 1.008 -8.612176 1.634598 -0.310002 + 11 H 1.0000 0 1.008 -6.005346 2.144129 1.928723 + 12 H 1.0000 0 1.008 -5.735593 -0.090393 -3.398381 + 13 H 1.0000 0 1.008 -1.286798 1.355707 -2.732973 + 14 H 1.0000 0 1.008 -2.643445 -4.003751 -1.581873 + 15 H 1.0000 0 1.008 1.935352 -4.623136 -0.728625 + 16 H 1.0000 0 1.008 2.536989 0.693690 -2.145973 + 17 H 1.0000 0 1.008 6.311442 -1.931859 -1.126970 + 18 H 1.0000 0 1.008 8.470168 -0.467276 2.608746 + 19 H 1.0000 0 1.008 5.564828 1.029311 3.784373 + 20 H 1.0000 0 1.008 2.206178 3.053525 1.796633 + 21 H 1.0000 0 1.008 1.819780 0.160387 3.591880 + 22 H 1.0000 0 1.008 -2.342845 -0.154132 2.774161 + 23 H 1.0000 0 1.008 -2.293852 3.124209 1.594592 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.329126953648 0.00000000 0.00000000 + C 2 1 0 1.476977197594 124.29562182 0.00000000 + C 3 2 1 1.497897419069 112.09942291 116.76653873 + C 4 3 2 1.353327298737 114.40666605 182.10032687 + C 5 4 3 1.502623334472 114.10994367 0.00000000 + C 6 5 4 1.470140756010 112.12073047 178.96961818 + C 7 6 5 1.327882089593 124.96587189 235.56036569 + C 6 5 4 1.497475204833 110.29655880 53.78293636 + C 9 6 5 1.487593031493 110.97726423 314.97503702 + H 1 2 3 1.104856312701 122.19386316 179.99950605 + H 1 2 3 1.084521632961 123.60989361 0.00000000 + H 2 1 3 1.083998082023 117.15809408 180.00019217 + H 3 2 1 1.116323545048 105.79953116 237.67866244 + H 4 3 2 1.081070000774 123.50905461 2.10048693 + H 5 4 3 1.065900597007 121.62006630 179.99585255 + H 6 5 4 1.132467118632 106.39169912 293.25227491 + H 7 6 5 1.084677569450 117.88859678 55.56050518 + H 8 7 6 1.102767876416 122.23147720 179.99864596 + H 8 7 6 1.085705175478 123.52888247 0.00000000 + H 9 6 5 1.125077099383 108.21754822 190.78860910 + H 9 6 5 1.125972923392 106.40503267 75.71631820 + H 10 9 6 1.122699687058 107.82540054 102.64565093 + H 10 9 6 1.104869428526 114.23240016 227.48745626 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.511685939607 0.00000000 0.00000000 + C 2 1 0 2.791082409500 124.29562182 0.00000000 + C 3 2 1 2.830615898748 112.09942291 116.76653873 + C 4 3 2 2.557417964172 114.40666605 182.10032687 + C 5 4 3 2.839546584591 114.10994367 0.00000000 + C 6 5 4 2.778163407174 112.12073047 178.96961818 + C 7 6 5 2.509333487470 124.96587189 235.56036569 + C 6 5 4 2.829818029472 110.29655880 53.78293636 + C 9 6 5 2.811143428251 110.97726423 314.97503702 + H 1 2 3 2.087875848340 122.19386316 179.99950605 + H 1 2 3 2.049448872610 123.60989361 0.00000000 + H 2 1 3 2.048459504719 117.15809408 180.00019217 + H 3 2 1 2.109545776988 105.79953116 237.67866244 + H 4 3 2 2.042926233060 123.50905461 2.10048693 + H 5 4 3 2.014260214326 121.62006630 179.99585255 + H 6 5 4 2.140052709885 106.39169912 293.25227491 + H 7 6 5 2.049743549869 117.88859678 55.56050518 + H 8 7 6 2.083929275711 122.23147720 179.99864596 + H 8 7 6 2.051685443834 123.52888247 0.00000000 + H 9 6 5 2.126087597379 108.21754822 190.78860910 + H 9 6 5 2.127780459422 106.40503267 75.71631820 + H 10 9 6 2.121594939179 107.82540054 102.64565093 + H 10 9 6 2.087900633656 114.23240016 227.48745626 + +--------------------- +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 ... 4793 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12157 + la=0 lb=0: 1580 shell pairs + la=1 lb=0: 1800 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 520 shell pairs + la=2 lb=1: 303 shell pairs + la=2 lb=2: 49 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.42 + MB left = 4086.58 + 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= 513.570580628458 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.026e-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 ... 0.003 sec +Total time needed ... 0.008 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 ... 104337 +Total number of batches ... 1643 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4347 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 513.5705806285 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 ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 73.989350339 + EX = -55.284148618 + EC = -2.438379632 + EX+EC = -57.722528250 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.8 sec +Maximum memory used throughout the entire GUESS-calculation: 12.3 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 -388.3502376808205554 0.00e+00 9.51e-03 6.19e-02 1.31e-01 0.700 0.2 + 2 -388.4634484928711800 -1.13e-01 6.92e-03 3.78e-02 6.68e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.5050004890015316 -4.16e-02 2.86e-03 1.23e-02 2.26e-02 0.700 0.2 + 4 -388.5290562181463656 -2.41e-02 4.75e-03 2.47e-02 8.22e-03 0.000 0.4 + 5 -388.5826182747936173 -5.36e-02 1.10e-03 5.41e-03 5.80e-03 0.000 0.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5830810338169385 -4.63e-04 4.15e-04 2.65e-03 1.11e-03 0.3 + *** Restarting incremental Fock matrix formation *** + 7 -388.5831114181008843 -3.04e-05 2.91e-04 2.16e-03 2.49e-04 0.2 + 8 -388.5831100392147164 1.38e-06 9.60e-05 1.05e-03 5.84e-04 0.2 + 9 -388.5831142418848003 -4.20e-06 1.22e-04 8.38e-04 2.27e-04 0.2 + 10 -388.5831139486443817 2.93e-07 5.11e-05 2.98e-04 1.22e-04 0.2 + 11 -388.5831150525081057 -1.10e-06 2.07e-05 1.37e-04 1.38e-05 0.2 + 12 -388.5831150469842896 5.52e-09 8.56e-06 4.44e-05 1.79e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.58311506513974 Eh -10573.88413 eV + +Components: +Nuclear Repulsion : 513.57058062845761 Eh 13974.96597 eV +Electronic Energy : -902.15369569359734 Eh -24548.85010 eV +One Electron Energy: -1541.09497664704577 Eh -41935.32627 eV +Two Electron Energy: 638.94128095344843 Eh 17386.47617 eV + +Virial components: +Potential Energy : -773.12706851678729 Eh -21037.85708 eV +Kinetic Energy : 384.54395345164755 Eh 10463.97295 eV +Virial Ratio : 2.01050377096620 + +DFT components: +N(Alpha) : 36.999955637068 electrons +N(Beta) : 36.999955637068 electrons +N(Total) : 73.999911274135 electrons +E(X) : -56.462206379240 Eh +E(C) : -2.445944354202 Eh +E(XC) : -58.908150733443 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.5238e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4385e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.5638e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1074e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7914e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4162e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.903894 -269.4987 + 1 2.0000 -9.903153 -269.4785 + 2 2.0000 -9.892865 -269.1985 + 3 2.0000 -9.892684 -269.1936 + 4 2.0000 -9.892123 -269.1783 + 5 2.0000 -9.891603 -269.1642 + 6 2.0000 -9.890719 -269.1402 + 7 2.0000 -9.890336 -269.1297 + 8 2.0000 -9.884693 -268.9762 + 9 2.0000 -9.883539 -268.9448 + 10 2.0000 -0.786359 -21.3979 + 11 2.0000 -0.728242 -19.8165 + 12 2.0000 -0.680534 -18.5183 + 13 2.0000 -0.666421 -18.1342 + 14 2.0000 -0.627367 -17.0715 + 15 2.0000 -0.572285 -15.5727 + 16 2.0000 -0.544754 -14.8235 + 17 2.0000 -0.494308 -13.4508 + 18 2.0000 -0.492360 -13.3978 + 19 2.0000 -0.449831 -12.2405 + 20 2.0000 -0.447135 -12.1672 + 21 2.0000 -0.436102 -11.8669 + 22 2.0000 -0.404011 -10.9937 + 23 2.0000 -0.398102 -10.8329 + 24 2.0000 -0.374650 -10.1947 + 25 2.0000 -0.366777 -9.9805 + 26 2.0000 -0.352654 -9.5962 + 27 2.0000 -0.346677 -9.4336 + 28 2.0000 -0.333336 -9.0705 + 29 2.0000 -0.317383 -8.6364 + 30 2.0000 -0.302116 -8.2210 + 31 2.0000 -0.286516 -7.7965 + 32 2.0000 -0.271662 -7.3923 + 33 2.0000 -0.267545 -7.2803 + 34 2.0000 -0.231555 -6.3009 + 35 2.0000 -0.225246 -6.1292 + 36 2.0000 -0.215553 -5.8655 + 37 0.0000 -0.026731 -0.7274 + 38 0.0000 -0.017948 -0.4884 + 39 0.0000 -0.013301 -0.3619 + 40 0.0000 0.039016 1.0617 + 41 0.0000 0.049114 1.3365 + 42 0.0000 0.062384 1.6976 + 43 0.0000 0.066247 1.8027 + 44 0.0000 0.071638 1.9494 + 45 0.0000 0.083952 2.2845 + 46 0.0000 0.089427 2.4334 + 47 0.0000 0.115037 3.1303 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.044365 + 1 C : -0.041302 + 2 C : -0.005165 + 3 C : -0.050909 + 4 C : -0.043390 + 5 C : -0.003702 + 6 C : -0.043601 + 7 C : -0.044738 + 8 C : 0.052207 + 9 C : 0.037015 + 10 H : 0.017379 + 11 H : 0.023691 + 12 H : -0.005161 + 13 H : 0.028717 + 14 H : -0.007787 + 15 H : -0.016348 + 16 H : 0.035072 + 17 H : -0.006597 + 18 H : 0.017182 + 19 H : 0.021486 + 20 H : 0.020854 + 21 H : 0.020324 + 22 H : 0.018207 + 23 H : 0.020932 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.123561 s : 3.123561 + pz : 0.960378 p : 2.896979 + px : 0.922871 + py : 1.013730 + dz2 : 0.007507 d : 0.023824 + dxz : 0.005546 + dyz : 0.003276 + dx2y2 : 0.004689 + dxy : 0.002805 + + 1 C s : 3.157289 s : 3.157289 + pz : 0.921486 p : 2.849750 + px : 0.965716 + py : 0.962547 + dz2 : 0.007882 d : 0.034263 + dxz : 0.010096 + dyz : 0.003315 + dx2y2 : 0.006351 + dxy : 0.006619 + + 2 C s : 2.970017 s : 2.970017 + pz : 1.033214 p : 2.990654 + px : 0.972737 + py : 0.984703 + dz2 : 0.008849 d : 0.044494 + dxz : 0.008350 + dyz : 0.009182 + dx2y2 : 0.009815 + dxy : 0.008298 + + 3 C s : 3.234584 s : 3.234584 + pz : 0.992772 p : 2.784392 + px : 0.910739 + py : 0.880881 + dz2 : 0.002489 d : 0.031934 + dxz : 0.004894 + dyz : 0.003939 + dx2y2 : 0.009323 + dxy : 0.011288 + + 4 C s : 3.227943 s : 3.227943 + pz : 0.998125 p : 2.783964 + px : 0.940116 + py : 0.845723 + dz2 : 0.002524 d : 0.031483 + dxz : 0.005546 + dyz : 0.002911 + dx2y2 : 0.009874 + dxy : 0.010627 + + 5 C s : 2.933320 s : 2.933320 + pz : 1.047508 p : 3.025146 + px : 0.977888 + py : 0.999750 + dz2 : 0.009188 d : 0.045236 + dxz : 0.007205 + dyz : 0.009365 + dx2y2 : 0.010037 + dxy : 0.009442 + + 6 C s : 3.160301 s : 3.160301 + pz : 0.945080 p : 2.848706 + px : 0.952150 + py : 0.951477 + dz2 : 0.007062 d : 0.034594 + dxz : 0.010472 + dyz : 0.005500 + dx2y2 : 0.005036 + dxy : 0.006523 + + 7 C s : 3.121519 s : 3.121519 + pz : 0.989909 p : 2.899355 + px : 0.915933 + py : 0.993513 + dz2 : 0.006223 d : 0.023864 + dxz : 0.006370 + dyz : 0.004804 + dx2y2 : 0.003851 + dxy : 0.002616 + + 8 C s : 2.935926 s : 2.935926 + pz : 1.008427 p : 2.977436 + px : 0.998908 + py : 0.970101 + dz2 : 0.007340 d : 0.034431 + dxz : 0.006865 + dyz : 0.005324 + dx2y2 : 0.007379 + dxy : 0.007524 + + 9 C s : 2.938542 s : 2.938542 + pz : 0.991684 p : 2.989692 + px : 1.035011 + py : 0.962996 + dz2 : 0.007182 d : 0.034751 + dxz : 0.007360 + dyz : 0.005812 + dx2y2 : 0.007434 + dxy : 0.006962 + + 10 H s : 0.959612 s : 0.959612 + pz : 0.004826 p : 0.023009 + px : 0.013291 + py : 0.004892 + + 11 H s : 0.951408 s : 0.951408 + pz : 0.012480 p : 0.024902 + px : 0.006169 + py : 0.006253 + + 12 H s : 0.981844 s : 0.981844 + pz : 0.012068 p : 0.023317 + px : 0.005387 + py : 0.005863 + + 13 H s : 0.949332 s : 0.949332 + pz : 0.008883 p : 0.021951 + px : 0.006563 + py : 0.006505 + + 14 H s : 0.984343 s : 0.984343 + pz : 0.005693 p : 0.023444 + px : 0.008080 + py : 0.009671 + + 15 H s : 0.992186 s : 0.992186 + pz : 0.005696 p : 0.024162 + px : 0.005900 + py : 0.012565 + + 16 H s : 0.943123 s : 0.943123 + pz : 0.010584 p : 0.021806 + px : 0.004781 + py : 0.006441 + + 17 H s : 0.983320 s : 0.983320 + pz : 0.008837 p : 0.023277 + px : 0.006909 + py : 0.007532 + + 18 H s : 0.959689 s : 0.959689 + pz : 0.004650 p : 0.023129 + px : 0.013228 + py : 0.005251 + + 19 H s : 0.953653 s : 0.953653 + pz : 0.009606 p : 0.024861 + px : 0.007363 + py : 0.007892 + + 20 H s : 0.957931 s : 0.957931 + pz : 0.004413 p : 0.021215 + px : 0.005505 + py : 0.011298 + + 21 H s : 0.957873 s : 0.957873 + pz : 0.010689 p : 0.021803 + px : 0.004943 + py : 0.006171 + + 22 H s : 0.960275 s : 0.960275 + pz : 0.007833 p : 0.021518 + px : 0.005819 + py : 0.007866 + + 23 H s : 0.956634 s : 0.956634 + pz : 0.004745 p : 0.022434 + px : 0.005955 + py : 0.011735 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.071616 + 1 C : -0.024445 + 2 C : -0.050316 + 3 C : -0.021708 + 4 C : -0.025233 + 5 C : -0.051891 + 6 C : -0.024547 + 7 C : -0.074150 + 8 C : -0.037541 + 9 C : -0.033138 + 10 H : 0.025819 + 11 H : 0.020288 + 12 H : 0.025078 + 13 H : 0.044498 + 14 H : 0.023682 + 15 H : 0.019966 + 16 H : 0.051192 + 17 H : 0.025003 + 18 H : 0.025722 + 19 H : 0.019685 + 20 H : 0.033174 + 21 H : 0.034951 + 22 H : 0.036835 + 23 H : 0.028692 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.886345 s : 2.886345 + pz : 1.056729 p : 3.117671 + px : 1.046999 + py : 1.013942 + dz2 : 0.020890 d : 0.067600 + dxz : 0.017267 + dyz : 0.008911 + dx2y2 : 0.013253 + dxy : 0.007278 + + 1 C s : 2.868850 s : 2.868850 + pz : 1.051895 p : 3.063514 + px : 1.044939 + py : 0.966680 + dz2 : 0.022030 d : 0.092081 + dxz : 0.028250 + dyz : 0.008695 + dx2y2 : 0.017291 + dxy : 0.015814 + + 2 C s : 2.825324 s : 2.825324 + pz : 1.035642 p : 3.112835 + px : 1.039744 + py : 1.037449 + dz2 : 0.023748 d : 0.112157 + dxz : 0.020044 + dyz : 0.021810 + dx2y2 : 0.028067 + dxy : 0.018488 + + 3 C s : 2.878330 s : 2.878330 + pz : 0.974554 p : 3.057430 + px : 1.069818 + py : 1.013058 + dz2 : 0.006171 d : 0.085948 + dxz : 0.010780 + dyz : 0.007801 + dx2y2 : 0.028875 + dxy : 0.032322 + + 4 C s : 2.873887 s : 2.873887 + pz : 0.982945 p : 3.066138 + px : 1.063902 + py : 1.019291 + dz2 : 0.006076 d : 0.085208 + dxz : 0.012412 + dyz : 0.005463 + dx2y2 : 0.029669 + dxy : 0.031588 + + 5 C s : 2.824141 s : 2.824141 + pz : 1.035723 p : 3.113549 + px : 1.036237 + py : 1.041589 + dz2 : 0.022607 d : 0.114200 + dxz : 0.016632 + dyz : 0.024939 + dx2y2 : 0.025359 + dxy : 0.024663 + + 6 C s : 2.866989 s : 2.866989 + pz : 1.057209 p : 3.064262 + px : 1.031332 + py : 0.975721 + dz2 : 0.019194 d : 0.093296 + dxz : 0.029403 + dyz : 0.014208 + dx2y2 : 0.014798 + dxy : 0.015693 + + 7 C s : 2.885244 s : 2.885244 + pz : 1.058440 p : 3.121178 + px : 1.041364 + py : 1.021374 + dz2 : 0.017050 d : 0.067728 + dxz : 0.019459 + dyz : 0.012906 + dx2y2 : 0.011363 + dxy : 0.006950 + + 8 C s : 2.837214 s : 2.837214 + pz : 1.039809 p : 3.109103 + px : 1.028633 + py : 1.040662 + dz2 : 0.019860 d : 0.091224 + dxz : 0.017338 + dyz : 0.014901 + dx2y2 : 0.021158 + dxy : 0.017966 + + 9 C s : 2.837350 s : 2.837350 + pz : 1.022884 p : 3.104632 + px : 1.034414 + py : 1.047334 + dz2 : 0.020144 d : 0.091156 + dxz : 0.017528 + dyz : 0.015403 + dx2y2 : 0.021243 + dxy : 0.016837 + + 10 H s : 0.908297 s : 0.908297 + pz : 0.012819 p : 0.065883 + px : 0.039049 + py : 0.014015 + + 11 H s : 0.906950 s : 0.906950 + pz : 0.037767 p : 0.072762 + px : 0.016231 + py : 0.018764 + + 12 H s : 0.905303 s : 0.905303 + pz : 0.034817 p : 0.069619 + px : 0.017770 + py : 0.017032 + + 13 H s : 0.888548 s : 0.888548 + pz : 0.027307 p : 0.066955 + px : 0.019645 + py : 0.020002 + + 14 H s : 0.903853 s : 0.903853 + pz : 0.017147 p : 0.072465 + px : 0.023772 + py : 0.031546 + + 15 H s : 0.904669 s : 0.904669 + pz : 0.017462 p : 0.075365 + px : 0.018025 + py : 0.039878 + + 16 H s : 0.884176 s : 0.884176 + pz : 0.031906 p : 0.064632 + px : 0.013474 + py : 0.019251 + + 17 H s : 0.905663 s : 0.905663 + pz : 0.025220 p : 0.069334 + px : 0.021850 + py : 0.022264 + + 18 H s : 0.908025 s : 0.908025 + pz : 0.012353 p : 0.066253 + px : 0.039012 + py : 0.014888 + + 19 H s : 0.907823 s : 0.907823 + pz : 0.028449 p : 0.072493 + px : 0.020185 + py : 0.023858 + + 20 H s : 0.903685 s : 0.903685 + pz : 0.012181 p : 0.063140 + px : 0.016741 + py : 0.034219 + + 21 H s : 0.901385 s : 0.901385 + pz : 0.032373 p : 0.063664 + px : 0.013691 + py : 0.017600 + + 22 H s : 0.898980 s : 0.898980 + pz : 0.023363 p : 0.064185 + px : 0.016977 + py : 0.023845 + + 23 H s : 0.903362 s : 0.903362 + pz : 0.013811 p : 0.067946 + px : 0.017654 + py : 0.036482 + + + + ***************************** + * 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 6.0444 6.0000 -0.0444 3.9736 3.9736 -0.0000 + 1 C 6.0413 6.0000 -0.0413 4.0346 4.0346 -0.0000 + 2 C 6.0052 6.0000 -0.0052 4.0475 4.0475 -0.0000 + 3 C 6.0509 6.0000 -0.0509 3.8903 3.8903 0.0000 + 4 C 6.0434 6.0000 -0.0434 3.8797 3.8797 0.0000 + 5 C 6.0037 6.0000 -0.0037 4.0519 4.0519 -0.0000 + 6 C 6.0436 6.0000 -0.0436 4.0411 4.0411 -0.0000 + 7 C 6.0447 6.0000 -0.0447 3.9675 3.9675 -0.0000 + 8 C 5.9478 6.0000 0.0522 4.1259 4.1259 -0.0000 + 9 C 5.9630 6.0000 0.0370 4.1294 4.1294 -0.0000 + 10 H 0.9826 1.0000 0.0174 0.9710 0.9710 -0.0000 + 11 H 0.9763 1.0000 0.0237 0.9906 0.9906 -0.0000 + 12 H 1.0052 1.0000 -0.0052 0.9808 0.9808 -0.0000 + 13 H 0.9713 1.0000 0.0287 0.9757 0.9757 -0.0000 + 14 H 1.0078 1.0000 -0.0078 0.9923 0.9923 -0.0000 + 15 H 1.0163 1.0000 -0.0163 0.9926 0.9926 0.0000 + 16 H 0.9649 1.0000 0.0351 0.9713 0.9713 -0.0000 + 17 H 1.0066 1.0000 -0.0066 0.9809 0.9809 -0.0000 + 18 H 0.9828 1.0000 0.0172 0.9712 0.9712 -0.0000 + 19 H 0.9785 1.0000 0.0215 0.9903 0.9903 -0.0000 + 20 H 0.9791 1.0000 0.0209 0.9756 0.9756 0.0000 + 21 H 0.9797 1.0000 0.0203 0.9833 0.9833 -0.0000 + 22 H 0.9818 1.0000 0.0182 0.9865 0.9865 -0.0000 + 23 H 0.9791 1.0000 0.0209 0.9784 0.9784 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0137 B( 0-C , 10-H ) : 0.9388 B( 0-C , 11-H ) : 0.9277 +B( 1-C , 2-C ) : 0.9912 B( 1-C , 12-H ) : 0.9569 B( 2-C , 3-C ) : 0.9924 +B( 2-C , 9-C ) : 1.1384 B( 2-C , 13-H ) : 0.8443 B( 3-C , 4-C ) : 1.8153 +B( 3-C , 14-H ) : 0.9955 B( 4-C , 5-C ) : 1.0101 B( 4-C , 15-H ) : 1.0032 +B( 5-C , 6-C ) : 0.9924 B( 5-C , 8-C ) : 1.1338 B( 5-C , 16-H ) : 0.8199 +B( 6-C , 7-C ) : 2.0091 B( 6-C , 17-H ) : 0.9564 B( 7-C , 18-H ) : 0.9382 +B( 7-C , 19-H ) : 0.9282 B( 8-C , 9-C ) : 1.1083 B( 8-C , 20-H ) : 0.8993 +B( 8-C , 21-H ) : 0.8935 B( 9-C , 22-H ) : 0.8802 B( 9-C , 23-H ) : 0.8988 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.704 sec +Sum of individual times .... 3.508 sec ( 94.7%) + +SCF preparation .... 0.532 sec ( 14.4%) +Fock matrix formation .... 2.634 sec ( 71.1%) + Startup .... 0.006 sec ( 0.2% of F) + Split-RI-J .... 1.006 sec ( 38.2% of F) + XC integration .... 1.682 sec ( 63.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.439 sec ( 26.1% of XC) + Density eval. .... 0.322 sec ( 19.2% of XC) + XC-Functional eval. .... 0.062 sec ( 3.7% of XC) + XC-Potential eval. .... 0.418 sec ( 24.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.034 sec ( 0.9%) +Total Energy calculation .... 0.017 sec ( 0.5%) +Population analysis .... 0.017 sec ( 0.5%) +Orbital Transformation .... 0.021 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.183 sec ( 4.9%) +SOSCF solution .... 0.071 sec ( 1.9%) +Finished LeanSCF after 3.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025477732 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.608592796660 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000507310 0.000184360 0.000058345 + 2 C : -0.000456023 0.000088158 -0.000209286 + 3 C : -0.000182888 0.000048273 -0.000173025 + 4 C : -0.000121745 -0.000411729 -0.000219257 + 5 C : 0.000080899 -0.000445838 -0.000187016 + 6 C : 0.000234184 -0.000007447 -0.000099766 + 7 C : 0.000506159 -0.000051964 -0.000033255 + 8 C : 0.000487616 0.000059748 0.000224142 + 9 C : 0.000149357 0.000240537 0.000281606 + 10 C : -0.000179786 0.000222509 0.000246033 + 11 H : -0.000100594 0.000021049 0.000002373 + 12 H : -0.000135326 0.000043771 0.000027906 + 13 H : -0.000108349 0.000013155 -0.000071015 + 14 H : -0.000055580 0.000035921 -0.000094762 + 15 H : -0.000037560 -0.000157678 -0.000053470 + 16 H : 0.000014974 -0.000167209 -0.000041132 + 17 H : 0.000089341 0.000008794 -0.000067966 + 18 H : 0.000124050 -0.000024907 -0.000025131 + 19 H : 0.000095003 -0.000003484 0.000035323 + 20 H : 0.000123847 0.000014643 0.000067745 + 21 H : 0.000032759 0.000124323 0.000065730 + 22 H : 0.000027305 0.000036719 0.000107566 + 23 H : -0.000042218 0.000018324 0.000093307 + 24 H : -0.000038114 0.000109972 0.000065004 + +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 ... 0.0015015755 +RMS gradient ... 0.0001769624 +MAX gradient ... 0.0005073102 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.025914475 -0.004914335 -0.003059104 + 2 C : 0.007714740 -0.002702749 0.000089125 + 3 C : 0.017434726 0.010997769 0.005158070 + 4 C : -0.025498334 -0.000900195 0.009419548 + 5 C : 0.025735685 -0.018830765 0.007037657 + 6 C : -0.017337943 0.013111599 0.019313023 + 7 C : -0.011349564 0.001648209 -0.000511001 + 8 C : -0.022448283 -0.001084950 -0.012655613 + 9 C : -0.017341875 -0.016352471 -0.020017167 + 10 C : 0.016443971 -0.003300660 -0.007981473 + 11 H : -0.002079023 0.001335064 0.002224285 + 12 H : -0.003684036 -0.002880826 -0.009138332 + 13 H : 0.001806525 0.005869130 0.013966038 + 14 H : -0.005514871 0.000109732 -0.001980427 + 15 H : 0.011338223 0.008544480 0.002370824 + 16 H : -0.014205940 0.021250081 -0.002491224 + 17 H : 0.003403598 0.000567408 -0.007540851 + 18 H : -0.004636683 0.007930924 0.011476684 + 19 H : 0.000405784 0.001257288 0.002533596 + 20 H : 0.004862132 -0.005378738 -0.006441522 + 21 H : 0.004460049 0.007480759 -0.001998515 + 22 H : 0.003567570 -0.008420126 0.006922239 + 23 H : 0.003293763 -0.013292760 0.002866166 + 24 H : -0.002284690 -0.002043869 -0.009562025 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001525931 0.0000324446 0.0002325931 + +Norm of the Cartesian gradient ... 0.0901741794 +RMS gradient ... 0.0106271290 +MAX gradient ... 0.0259144751 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.300 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.052 sec ( 4.0%) +RI-J Coulomb gradient .... 0.230 sec ( 17.7%) +XC gradient .... 0.941 sec ( 72.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.608592797 Eh +Current gradient norm .... 0.090174179 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 .... 0.941520556 +Lowest eigenvalues of augmented Hessian: + -0.032459370 0.015198418 0.015633645 0.015994621 0.019746998 +Length of the computed step .... 0.357884434 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014192 + iter: 5 x= -0.014141 g= 12.172233 f(x)= 0.183543 + iter: 10 x= -0.065578 g= 0.783032 f(x)= 0.000003 +The output lambda is .... -0.065578 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0278543007 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1417754577 RMS(Int)= 1.3031398930 + Iter 5: RMS(Cart)= 0.0000001015 RMS(Int)= 0.0000000569 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0100774792 0.0001000000 NO + MAX gradient 0.0361025826 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0755320566 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0400 Max(Angles) 3.19 + Max(Dihed) 4.29 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) 1.3291 -0.022012 0.0138 1.3429 + 2. B(C 2,C 1) 1.4770 -0.030126 0.0307 1.5077 + 3. B(C 3,C 2) 1.4979 -0.015120 0.0165 1.5144 + 4. B(C 4,C 3) 1.3533 -0.009142 0.0050 1.3584 + 5. B(C 5,C 4) 1.5026 -0.012635 0.0123 1.5150 + 6. B(C 6,C 5) 1.4701 -0.033872 0.0338 1.5039 + 7. B(C 7,C 6) 1.3279 -0.023486 0.0146 1.3425 + 8. B(C 8,C 5) 1.4975 -0.031569 0.0351 1.5326 + 9. B(C 9,C 8) 1.4876 -0.036103 0.0400 1.5276 + 10. B(C 9,C 2) 1.5123 -0.025373 0.0294 1.5417 + 11. B(H 10,C 0) 1.1049 0.001730 -0.0023 1.1026 + 12. B(H 11,C 0) 1.0845 -0.010216 0.0125 1.0970 + 13. B(H 12,C 1) 1.0840 -0.014671 0.0179 1.1019 + 14. B(H 13,C 2) 1.1163 -0.000907 0.0012 1.1175 + 15. B(H 14,C 3) 1.0811 -0.013973 0.0169 1.0980 + 16. B(H 15,C 4) 1.0659 -0.025232 0.0291 1.0950 + 17. B(H 16,C 5) 1.1325 0.006784 -0.0096 1.1229 + 18. B(H 17,C 6) 1.0847 -0.014281 0.0175 1.1021 + 19. B(H 18,C 7) 1.1028 0.000536 -0.0007 1.1021 + 20. B(H 19,C 7) 1.0857 -0.009654 0.0118 1.0975 + 21. B(H 20,C 8) 1.1251 0.008627 -0.0119 1.1131 + 22. B(H 21,C 8) 1.1260 0.010601 -0.0147 1.1113 + 23. B(H 22,C 9) 1.1227 0.009064 -0.0125 1.1102 + 24. B(H 23,C 9) 1.1049 -0.001817 0.0024 1.1072 + 25. A(C 1,C 0,H 10) 122.19 0.003286 -0.46 121.73 + 26. A(H 10,C 0,H 11) 114.20 -0.002639 0.40 114.59 + 27. A(C 1,C 0,H 11) 123.61 -0.000648 0.06 123.67 + 28. A(C 0,C 1,H 12) 117.16 0.005069 -0.52 116.64 + 29. A(C 2,C 1,H 12) 118.55 0.013607 -1.78 116.77 + 30. A(C 0,C 1,C 2) 124.30 -0.018676 2.30 126.60 + 31. A(C 9,C 2,H 13) 112.38 0.007006 -2.13 110.25 + 32. A(C 3,C 2,C 9) 104.64 0.002926 0.55 105.19 + 33. A(C 1,C 2,H 13) 105.80 -0.000817 0.07 105.87 + 34. A(C 3,C 2,H 13) 110.83 0.005262 -1.82 109.01 + 35. A(C 1,C 2,C 9) 111.25 -0.013249 3.19 114.43 + 36. A(C 1,C 2,C 3) 112.10 -0.001058 0.09 112.19 + 37. A(C 4,C 3,H 14) 122.08 0.001450 -0.52 121.56 + 38. A(C 2,C 3,C 4) 114.41 -0.009884 2.09 116.49 + 39. A(C 2,C 3,H 14) 123.51 0.008434 -1.57 121.94 + 40. A(C 5,C 4,H 15) 124.27 0.010240 -1.72 122.55 + 41. A(C 3,C 4,H 15) 121.62 0.000936 -0.36 121.26 + 42. A(C 3,C 4,C 5) 114.11 -0.011177 2.07 116.18 + 43. A(C 4,C 5,C 8) 110.30 0.008071 -0.68 109.62 + 44. A(C 8,C 5,H 16) 111.05 0.006129 -1.80 109.25 + 45. A(C 6,C 5,H 16) 105.02 0.001758 -0.27 104.76 + 46. A(C 4,C 5,H 16) 106.39 0.000725 -0.83 105.56 + 47. A(C 4,C 5,C 6) 112.12 -0.001037 0.30 112.42 + 48. A(C 6,C 5,C 8) 111.72 -0.015040 3.05 114.77 + 49. A(C 7,C 6,H 17) 117.15 0.004541 -0.47 116.68 + 50. A(C 5,C 6,H 17) 117.89 0.011676 -1.52 116.37 + 51. A(C 5,C 6,C 7) 124.97 -0.016217 1.99 126.95 + 52. A(C 6,C 7,H 19) 123.53 -0.000736 0.08 123.60 + 53. A(C 6,C 7,H 18) 122.23 0.003291 -0.46 121.77 + 54. A(H 18,C 7,H 19) 114.24 -0.002555 0.39 114.63 + 55. A(C 5,C 8,C 9) 110.98 -0.005273 1.56 112.54 + 56. A(H 20,C 8,H 21) 107.33 0.003181 -0.94 106.39 + 57. A(C 9,C 8,H 21) 110.90 0.003072 -0.54 110.36 + 58. A(C 5,C 8,H 21) 106.41 -0.001443 0.42 106.83 + 59. A(C 9,C 8,H 20) 112.73 -0.001030 -0.30 112.44 + 60. A(C 5,C 8,H 20) 108.22 0.001704 -0.24 107.98 + 61. A(C 2,C 9,C 8) 111.13 -0.001731 0.64 111.77 + 62. A(H 22,C 9,H 23) 111.74 0.007654 -1.53 110.21 + 63. A(C 8,C 9,H 23) 114.23 0.005917 -1.12 113.11 + 64. A(C 2,C 9,H 23) 106.37 -0.014158 1.83 108.21 + 65. A(C 8,C 9,H 22) 107.83 0.002504 0.11 107.94 + 66. A(C 2,C 9,H 22) 105.19 -0.000841 0.18 105.37 + 67. D(H 12,C 1,C 0,H 10) -0.00 -0.000056 -0.05 -0.06 + 68. D(C 2,C 1,C 0,H 11) -0.01 0.000215 -0.03 -0.03 + 69. D(C 2,C 1,C 0,H 10) 180.00 -0.000100 0.14 180.14 + 70. D(H 12,C 1,C 0,H 11) 179.99 0.000259 -0.22 179.77 + 71. D(C 3,C 2,C 1,C 0) 116.77 -0.003005 1.27 118.04 + 72. D(C 9,C 2,C 1,C 0) -0.01 0.002626 -1.55 -1.56 + 73. D(H 13,C 2,C 1,C 0) -122.32 0.002294 -0.85 -123.17 + 74. D(C 9,C 2,C 1,H 12) 179.99 0.002581 -1.36 178.63 + 75. D(C 3,C 2,C 1,H 12) -63.23 -0.003050 1.47 -61.77 + 76. D(H 14,C 3,C 2,C 9) 122.78 -0.005796 1.86 124.65 + 77. D(H 14,C 3,C 2,C 1) 2.10 0.008962 -2.38 -0.28 + 78. D(C 4,C 3,C 2,C 1) -177.90 0.007038 -1.09 -178.99 + 79. D(C 4,C 3,C 2,C 9) -57.22 -0.007721 3.16 -54.06 + 80. D(C 4,C 3,C 2,H 13) 64.14 0.005267 -0.03 64.11 + 81. D(C 5,C 4,C 3,C 2) -0.00 0.003445 -1.11 -1.11 + 82. D(H 15,C 4,C 3,H 14) -0.00 0.000852 -0.12 -0.12 + 83. D(H 15,C 4,C 3,C 2) 180.00 0.002746 -1.39 178.61 + 84. D(C 5,C 4,C 3,H 14) 180.00 0.001551 0.16 180.16 + 85. D(C 8,C 5,C 4,H 15) -126.22 0.007879 -2.05 -128.26 + 86. D(C 8,C 5,C 4,C 3) 53.78 0.007159 -2.34 51.45 + 87. D(C 6,C 5,C 4,H 15) -1.03 -0.006446 1.66 0.62 + 88. D(H 16,C 5,C 4,C 3) -66.75 -0.005175 0.72 -66.03 + 89. D(C 6,C 5,C 4,C 3) 178.97 -0.007165 1.37 180.34 + 90. D(H 17,C 6,C 5,C 8) 179.96 -0.000415 0.55 180.51 + 91. D(H 17,C 6,C 5,C 4) 55.56 0.001226 -1.11 54.45 + 92. D(C 7,C 6,C 5,H 16) 120.44 0.000182 -0.28 120.16 + 93. D(C 7,C 6,C 5,C 8) -0.04 -0.000095 0.39 0.36 + 94. D(C 7,C 6,C 5,C 4) -124.44 0.001546 -1.27 -125.71 + 95. D(H 19,C 7,C 6,C 5) -0.02 0.000109 -0.06 -0.08 + 96. D(H 18,C 7,C 6,H 17) -0.00 0.000126 -0.06 -0.06 + 97. D(H 18,C 7,C 6,C 5) 180.00 -0.000192 0.10 180.09 + 98. D(H 19,C 7,C 6,H 17) 179.98 0.000427 -0.22 179.76 + 99. D(H 20,C 8,C 5,H 16) -51.52 0.002487 -0.12 -51.64 + 100. D(H 20,C 8,C 5,C 6) 65.37 -0.000912 0.33 65.70 + 101. D(H 20,C 8,C 5,C 4) -169.21 -0.007283 2.46 -166.75 + 102. D(C 9,C 8,C 5,H 16) 72.67 -0.001108 0.37 73.04 + 103. D(C 9,C 8,C 5,C 6) -170.44 -0.004508 0.82 -169.62 + 104. D(C 9,C 8,C 5,C 4) -45.02 -0.010879 2.95 -42.08 + 105. D(H 22,C 9,C 8,H 21) -15.40 0.002174 -0.33 -15.73 + 106. D(H 22,C 9,C 8,H 20) -135.78 -0.003382 1.46 -134.32 + 107. D(H 22,C 9,C 8,C 5) 102.65 -0.001023 0.84 103.49 + 108. D(C 2,C 9,C 8,H 20) 109.42 -0.002891 0.85 110.27 + 109. D(C 2,C 9,C 8,C 5) -12.15 -0.000531 0.23 -11.93 + 110. D(H 22,C 9,C 2,H 13) -173.96 -0.000805 -1.28 -175.24 + 111. D(H 22,C 9,C 2,C 3) -53.63 0.011214 -4.29 -57.92 + 112. D(C 2,C 9,C 8,H 21) -130.20 0.002666 -0.95 -131.15 + 113. D(H 22,C 9,C 2,C 1) 67.62 0.004564 -2.12 65.50 + 114. D(C 8,C 9,C 2,H 13) -57.53 0.000818 -0.74 -58.27 + 115. D(C 8,C 9,C 2,C 3) 62.80 0.012837 -3.75 59.05 + 116. D(C 8,C 9,C 2,C 1) -175.95 0.006187 -1.57 -177.53 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.667 %) +Internal coordinates : 0.000 s ( 0.890 %) +B/P matrices and projection : 0.002 s (29.556 %) +Hessian update/contruction : 0.001 s (11.514 %) +Making the step : 0.003 s (41.044 %) +Converting the step to Cartesian: 0.000 s ( 4.278 %) +Storing new data : 0.000 s ( 1.452 %) +Checking convergence : 0.000 s ( 0.955 %) +Final printing : 0.001 s ( 9.617 %) +Total time : 0.008 s + +Time for energy+gradient : 8.480 s +Time for complete geometry iter : 9.177 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.650608 0.726303 -0.024241 + C -2.711441 0.264463 -0.865666 + C -1.230554 0.174073 -0.597604 + C -0.728872 -1.254180 -0.641766 + C 0.592991 -1.439873 -0.390320 + C 1.404336 -0.188841 -0.122718 + C 2.854516 -0.490843 0.137029 + C 3.578882 -0.114798 1.202945 + C 0.717207 0.645638 0.963822 + C -0.798189 0.709631 0.781842 + H -4.716753 0.754254 -0.304048 + H -3.433242 1.099941 0.984010 + H -3.059829 -0.086423 -1.850392 + H -0.736085 0.758802 -1.411547 + H -1.399662 -2.099485 -0.844309 + H 1.034235 -2.441966 -0.379505 + H 1.399638 0.384834 -1.087957 + H 3.376867 -1.082127 -0.632545 + H 4.642657 -0.383824 1.305773 + H 3.174943 0.478720 2.033113 + H 1.187233 1.654643 0.970623 + H 0.969951 0.175619 1.938545 + H -1.260956 0.023694 1.522089 + H -1.207267 1.731742 0.899791 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.898649 1.372514 -0.045809 + 1 C 6.0000 0 12.011 -5.123881 0.499762 -1.635871 + 2 C 6.0000 0 12.011 -2.325410 0.328950 -1.129309 + 3 C 6.0000 0 12.011 -1.377368 -2.370056 -1.212762 + 4 C 6.0000 0 12.011 1.120590 -2.720966 -0.737598 + 5 C 6.0000 0 12.011 2.653810 -0.356859 -0.231903 + 6 C 6.0000 0 12.011 5.394254 -0.927559 0.258947 + 7 C 6.0000 0 12.011 6.763106 -0.216937 2.273236 + 8 C 6.0000 0 12.011 1.355324 1.220080 1.821360 + 9 C 6.0000 0 12.011 -1.508358 1.341008 1.477467 + 10 H 1.0000 0 1.008 -8.913371 1.425333 -0.574568 + 11 H 1.0000 0 1.008 -6.487888 2.078587 1.859510 + 12 H 1.0000 0 1.008 -5.782239 -0.163316 -3.496734 + 13 H 1.0000 0 1.008 -1.390999 1.433928 -2.667437 + 14 H 1.0000 0 1.008 -2.644977 -3.967451 -1.595512 + 15 H 1.0000 0 1.008 1.954421 -4.614647 -0.717161 + 16 H 1.0000 0 1.008 2.644932 0.727231 -2.055941 + 17 H 1.0000 0 1.008 6.381354 -2.044924 -1.195337 + 18 H 1.0000 0 1.008 8.773351 -0.725322 2.467554 + 19 H 1.0000 0 1.008 5.999773 0.904649 3.842027 + 20 H 1.0000 0 1.008 2.243544 3.126822 1.834211 + 21 H 1.0000 0 1.008 1.832942 0.331873 3.663319 + 22 H 1.0000 0 1.008 -2.382861 0.044775 2.876331 + 23 H 1.0000 0 1.008 -2.281403 3.272518 1.700359 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.342880103106 0.00000000 0.00000000 + C 2 1 0 1.507664653029 126.59534472 0.00000000 + C 3 2 1 1.514443782583 112.13178428 118.04756845 + C 4 3 2 1.358318023694 116.48122513 181.02898858 + C 5 4 3 1.514916576090 116.16777547 358.88806547 + C 6 5 4 1.503893996889 112.40297441 180.32020087 + C 7 6 5 1.342494726154 126.95438221 234.27100320 + C 6 5 4 1.532668145579 109.55679058 51.44525691 + C 9 6 5 1.527623910521 112.52520503 317.91341217 + H 1 2 3 1.102605045439 121.73236836 180.13517882 + H 1 2 3 1.097006535669 123.67277922 359.96502178 + H 2 1 3 1.101898897724 116.63787846 179.81053873 + H 3 2 1 1.117546614834 105.88666264 236.81464648 + H 4 3 2 1.097963358528 121.94224775 359.73117520 + H 5 4 3 1.094990023289 121.27125278 178.59557532 + H 6 5 4 1.122859316254 105.53468003 293.95965672 + H 7 6 5 1.102139422266 116.36893002 54.43128405 + H 8 7 6 1.102074146752 121.77069033 180.09620659 + H 8 7 6 1.097546713490 123.60396858 359.92385586 + H 9 6 5 1.113130903481 107.97221705 193.24160579 + H 9 6 5 1.111252365932 106.83204714 79.17041437 + H 10 9 6 1.110238427031 107.94917967 103.49697308 + H 10 9 6 1.107233950386 113.10900726 225.69664120 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.537675625562 0.00000000 0.00000000 + C 2 1 0 2.849073296019 126.59534472 0.00000000 + C 3 2 1 2.861883994302 112.13178428 118.04756845 + C 4 3 2 2.566849067552 116.48122513 181.02898858 + C 5 4 3 2.862777444547 116.16777547 358.88806547 + C 6 5 4 2.841947788569 112.40297441 180.32020087 + C 7 6 5 2.536947368665 126.95438221 234.27100320 + C 6 5 4 2.896323049329 109.55679058 51.44525691 + C 9 6 5 2.886790826515 112.52520503 317.91341217 + H 1 2 3 2.083621569760 121.73236836 180.13517882 + H 1 2 3 2.073041919536 123.67277922 359.96502178 + H 2 1 3 2.082287143968 116.63787846 179.81053873 + H 3 2 1 2.111857043926 105.88666264 236.81464648 + H 4 3 2 2.074850052698 121.94224775 359.73117520 + H 5 4 3 2.069231263392 121.27125278 178.59557532 + H 6 5 4 2.121896594642 105.53468003 293.95965672 + H 7 6 5 2.082741669480 116.36893002 54.43128405 + H 8 7 6 2.082618316636 121.77069033 180.09620659 + H 8 7 6 2.074062707681 123.60396858 359.92385586 + H 9 6 5 2.103512558783 107.97221705 193.24160579 + H 9 6 5 2.099962637284 106.83204714 79.17041437 + H 10 9 6 2.098046570443 107.94917967 103.49697308 + H 10 9 6 2.092368932409 113.10900726 225.69664120 + + + + ************************************************************ + * 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 ... 4753 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11953 + la=0 lb=0: 1572 shell pairs + la=1 lb=0: 1786 shell pairs + la=1 lb=1: 533 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 298 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.70 + MB left = 4086.30 + 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= 502.414763446077 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.174e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 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 ... 104526 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4355 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.5923169256486176 0.00e+00 2.20e-03 2.36e-02 2.68e-02 0.700 0.4 + 2 -388.5949023853220865 -2.59e-03 1.90e-03 2.01e-02 2.04e-02 0.700 0.4 + ***Turning on AO-DIIS*** + 3 -388.5968176859568644 -1.92e-03 1.41e-03 1.50e-02 1.46e-02 0.700 0.4 + 4 -388.5981594980581235 -1.34e-03 3.40e-03 3.59e-02 1.03e-02 0.000 0.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6013011595795774 -3.14e-03 1.01e-04 6.01e-04 3.69e-04 0.4 + *** Restarting incremental Fock matrix formation *** + 6 -388.6013030483912303 -1.89e-06 8.34e-05 4.74e-04 7.09e-05 0.4 + 7 -388.6013026581733243 3.90e-07 4.78e-05 3.31e-04 1.08e-04 0.3 + 8 -388.6013037228024700 -1.06e-06 2.45e-05 3.52e-04 6.27e-05 0.1 + 9 -388.6013035127558055 2.10e-07 1.73e-05 2.42e-04 1.31e-04 0.1 + 10 -388.6013037691654404 -2.56e-07 4.13e-06 4.59e-05 8.28e-06 0.1 + 11 -388.6013037647689430 4.40e-09 2.70e-06 3.78e-05 2.24e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60130377145725 Eh -10574.37907 eV + +Components: +Nuclear Repulsion : 502.41476344607651 Eh 13671.40075 eV +Electronic Energy : -891.01606721753376 Eh -24245.77982 eV +One Electron Energy: -1518.92902891773701 Eh -41332.16016 eV +Two Electron Energy: 627.91296170020325 Eh 17086.38034 eV + +Virial components: +Potential Energy : -772.57711651599618 Eh -21022.89212 eV +Kinetic Energy : 383.97581274453893 Eh 10448.51306 eV +Virial Ratio : 2.01204630831785 + +DFT components: +N(Alpha) : 37.000003411680 electrons +N(Beta) : 37.000003411680 electrons +N(Total) : 74.000006823360 electrons +E(X) : -56.333488311123 Eh +E(C) : -2.432004038979 Eh +E(XC) : -58.765492350103 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.3965e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7799e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6964e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6914e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2428e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6469e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024701961 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.626005731972 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000513857 0.000155219 0.000037173 + 2 C : -0.000439872 0.000073897 -0.000214052 + 3 C : -0.000175046 0.000051588 -0.000164494 + 4 C : -0.000110558 -0.000400716 -0.000216227 + 5 C : 0.000072814 -0.000433521 -0.000185074 + 6 C : 0.000226356 -0.000004365 -0.000096202 + 7 C : 0.000488674 -0.000063013 -0.000043567 + 8 C : 0.000491323 0.000033009 0.000205932 + 9 C : 0.000104991 0.000260392 0.000277913 + 10 C : -0.000135468 0.000239308 0.000262901 + 11 H : -0.000091613 0.000016146 0.000001057 + 12 H : -0.000131781 0.000036506 0.000024483 + 13 H : -0.000103550 0.000010970 -0.000069913 + 14 H : -0.000052825 0.000037763 -0.000089832 + 15 H : -0.000032773 -0.000152984 -0.000051204 + 16 H : 0.000010442 -0.000161072 -0.000039032 + 17 H : 0.000086048 0.000011590 -0.000066336 + 18 H : 0.000118569 -0.000025880 -0.000025590 + 19 H : 0.000086333 -0.000005525 0.000031455 + 20 H : 0.000120752 0.000007964 0.000064494 + 21 H : 0.000021888 0.000131475 0.000064656 + 22 H : 0.000014778 0.000042195 0.000113710 + 23 H : -0.000033307 0.000023545 0.000104430 + 24 H : -0.000022320 0.000115508 0.000073319 + +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 ... 0.0014718964 +RMS gradient ... 0.0001734647 +MAX gradient ... 0.0005138572 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005351018 -0.000777839 -0.000861127 + 2 C : 0.003181006 -0.002355165 -0.003406211 + 3 C : 0.012378482 0.008926896 -0.000750607 + 4 C : -0.016799604 0.000505251 0.005562212 + 5 C : 0.015684796 -0.005678590 0.004872794 + 6 C : -0.010217834 0.010945883 0.006414195 + 7 C : -0.003908304 -0.000764181 -0.004170681 + 8 C : -0.004500568 -0.000616913 -0.002968066 + 9 C : -0.009025924 -0.006112115 -0.003412024 + 10 C : 0.004903140 0.000130057 0.003683175 + 11 H : -0.001098675 0.000925715 0.001915103 + 12 H : -0.003027463 -0.000717001 -0.002521269 + 13 H : -0.002854524 0.001965587 0.003154642 + 14 H : -0.002971586 -0.000358380 -0.001417609 + 15 H : 0.003252458 0.000489915 0.000318319 + 16 H : -0.004146652 0.002841545 -0.001185318 + 17 H : 0.002113796 -0.001537536 -0.002891655 + 18 H : 0.001940707 0.001639727 0.003472515 + 19 H : 0.000394853 0.000961680 0.002097647 + 20 H : 0.003044307 -0.001644977 -0.001127356 + 21 H : 0.002328718 0.000848054 -0.000605061 + 22 H : 0.001525798 -0.002313087 0.000118279 + 23 H : 0.004062674 -0.006403080 -0.001226754 + 24 H : -0.001610621 -0.000901445 -0.005065141 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002584481 0.0002570609 0.0003547673 + +Norm of the Cartesian gradient ... 0.0406115502 +RMS gradient ... 0.0047861171 +MAX gradient ... 0.0167996045 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.716 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.041 sec ( 5.8%) +RI-J Coulomb gradient .... 0.144 sec ( 20.1%) +XC gradient .... 0.497 sec ( 69.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.626005732 Eh +Current gradient norm .... 0.040611550 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 .... 0.972227166 +Lowest eigenvalues of augmented Hessian: + -0.004768598 0.015204747 0.015623042 0.015991590 0.019767161 +Length of the computed step .... 0.240724788 +The final length of the internal step .... 0.240724788 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0223507355 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0598553992 RMS(Int)= 0.5819941253 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002522465 +Previously predicted energy change .... -0.017416355 +Actually observed energy change .... -0.017412935 +Ratio of predicted to observed change .... 0.999803646 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0174129353 0.0000050000 NO + RMS gradient 0.0026599516 0.0001000000 NO + MAX gradient 0.0099533403 0.0003000000 NO + RMS step 0.0223507355 0.0020000000 NO + MAX step 0.0888101134 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0166 Max(Angles) 1.71 + Max(Dihed) 5.09 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) 1.3429 -0.001977 0.0020 1.3449 + 2. B(C 2,C 1) 1.5077 -0.001277 0.0020 1.5097 + 3. B(C 3,C 2) 1.5144 -0.003031 0.0048 1.5193 + 4. B(C 4,C 3) 1.3583 0.005355 -0.0056 1.3527 + 5. B(C 5,C 4) 1.5149 -0.002288 0.0030 1.5179 + 6. B(C 6,C 5) 1.5039 -0.003299 0.0050 1.5089 + 7. B(C 7,C 6) 1.3425 -0.002520 0.0025 1.3450 + 8. B(C 8,C 5) 1.5327 -0.009034 0.0150 1.5476 + 9. B(C 9,C 8) 1.5276 -0.009953 0.0166 1.5443 + 10. B(C 9,C 2) 1.5416 -0.005483 0.0097 1.5513 + 11. B(H 10,C 0) 1.1026 0.000600 -0.0012 1.1014 + 12. B(H 11,C 0) 1.0970 -0.003163 0.0058 1.1028 + 13. B(H 12,C 1) 1.1019 -0.002541 0.0046 1.1065 + 14. B(H 13,C 2) 1.1175 -0.000469 0.0010 1.1185 + 15. B(H 14,C 3) 1.0980 -0.002422 0.0043 1.1023 + 16. B(H 15,C 4) 1.0950 -0.004282 0.0073 1.1023 + 17. B(H 16,C 5) 1.1229 0.001689 -0.0036 1.1193 + 18. B(H 17,C 6) 1.1021 -0.002385 0.0043 1.1064 + 19. B(H 18,C 7) 1.1021 0.000342 -0.0007 1.1014 + 20. B(H 19,C 7) 1.0975 -0.002862 0.0052 1.1028 + 21. B(H 20,C 8) 1.1131 0.001750 -0.0036 1.1096 + 22. B(H 21,C 8) 1.1113 0.001427 -0.0028 1.1084 + 23. B(H 22,C 9) 1.1102 0.001441 -0.0029 1.1074 + 24. B(H 23,C 9) 1.1072 -0.000774 0.0015 1.1088 + 25. A(C 1,C 0,H 10) 121.73 0.001519 -0.36 121.38 + 26. A(H 10,C 0,H 11) 114.59 -0.003305 0.76 115.36 + 27. A(C 1,C 0,H 11) 123.67 0.001785 -0.41 123.26 + 28. A(C 0,C 1,H 12) 116.64 -0.003026 0.65 117.29 + 29. A(C 2,C 1,H 12) 116.77 0.005146 -1.06 115.71 + 30. A(C 0,C 1,C 2) 126.60 -0.002120 0.40 127.00 + 31. A(C 9,C 2,H 13) 110.23 0.003434 -1.64 108.59 + 32. A(C 3,C 2,C 9) 105.12 -0.002299 1.71 106.83 + 33. A(C 1,C 2,H 13) 105.89 -0.002524 0.39 106.28 + 34. A(C 3,C 2,H 13) 109.00 0.003394 -1.28 107.72 + 35. A(C 1,C 2,C 9) 114.44 -0.000113 0.34 114.78 + 36. A(C 1,C 2,C 3) 112.13 -0.001457 0.37 112.50 + 37. A(C 4,C 3,H 14) 121.56 -0.000974 -0.13 121.43 + 38. A(C 2,C 3,C 4) 116.48 -0.002639 1.28 117.76 + 39. A(C 2,C 3,H 14) 121.94 0.003647 -1.15 120.79 + 40. A(C 5,C 4,H 15) 122.56 0.004638 -1.31 121.25 + 41. A(C 3,C 4,H 15) 121.27 -0.001217 -0.04 121.23 + 42. A(C 3,C 4,C 5) 116.17 -0.003420 1.36 117.52 + 43. A(C 4,C 5,C 8) 109.56 0.000172 0.51 110.07 + 44. A(C 8,C 5,H 16) 109.23 0.003464 -1.45 107.78 + 45. A(C 6,C 5,H 16) 104.78 -0.001663 0.41 105.19 + 46. A(C 4,C 5,H 16) 105.53 0.001048 -0.24 105.29 + 47. A(C 4,C 5,C 6) 112.40 -0.001954 0.46 112.86 + 48. A(C 6,C 5,C 8) 114.78 -0.000748 0.20 114.99 + 49. A(C 7,C 6,H 17) 116.68 -0.002858 0.61 117.29 + 50. A(C 5,C 6,H 17) 116.37 0.004587 -0.94 115.43 + 51. A(C 5,C 6,C 7) 126.95 -0.001729 0.33 127.28 + 52. A(C 6,C 7,H 19) 123.60 0.001498 -0.35 123.26 + 53. A(C 6,C 7,H 18) 121.77 0.001663 -0.38 121.39 + 54. A(H 18,C 7,H 19) 114.63 -0.003161 0.73 115.36 + 55. A(C 5,C 8,C 9) 112.53 -0.000275 0.96 113.48 + 56. A(H 20,C 8,H 21) 106.38 0.000991 -0.49 105.89 + 57. A(C 9,C 8,H 21) 110.35 0.001828 -0.45 109.90 + 58. A(C 5,C 8,H 21) 106.83 -0.002273 0.65 107.49 + 59. A(C 9,C 8,H 20) 112.43 -0.000159 -0.62 111.81 + 60. A(C 5,C 8,H 20) 107.97 -0.000182 -0.02 107.95 + 61. A(C 2,C 9,C 8) 111.73 0.001288 0.55 112.28 + 62. A(H 22,C 9,H 23) 110.20 0.004126 -1.62 108.58 + 63. A(C 8,C 9,H 23) 113.11 0.003548 -1.33 111.78 + 64. A(C 2,C 9,H 23) 108.20 -0.007415 1.14 109.34 + 65. A(C 8,C 9,H 22) 107.95 -0.000687 0.78 108.73 + 66. A(C 2,C 9,H 22) 105.37 -0.000994 0.61 105.99 + 67. D(H 12,C 1,C 0,H 10) -0.05 0.000132 -0.17 -0.22 + 68. D(C 2,C 1,C 0,H 11) -0.03 -0.000231 0.35 0.31 + 69. D(C 2,C 1,C 0,H 10) -179.86 -0.000171 0.20 -179.67 + 70. D(H 12,C 1,C 0,H 11) 179.78 0.000072 -0.01 179.76 + 71. D(C 3,C 2,C 1,C 0) 118.05 -0.001981 1.57 119.62 + 72. D(C 9,C 2,C 1,C 0) -1.56 0.002228 -1.08 -2.65 + 73. D(H 13,C 2,C 1,C 0) -123.19 -0.000235 0.47 -122.71 + 74. D(C 9,C 2,C 1,H 12) 178.63 0.001938 -0.72 177.91 + 75. D(C 3,C 2,C 1,H 12) -61.76 -0.002270 1.93 -59.83 + 76. D(H 14,C 3,C 2,C 9) 124.66 -0.000912 1.17 125.83 + 77. D(H 14,C 3,C 2,C 1) -0.27 0.001697 -0.54 -0.81 + 78. D(C 4,C 3,C 2,C 1) -178.97 -0.000001 1.54 -177.43 + 79. D(C 4,C 3,C 2,C 9) -54.04 -0.002610 3.25 -50.80 + 80. D(C 4,C 3,C 2,H 13) 64.12 0.001829 1.65 65.76 + 81. D(C 5,C 4,C 3,C 2) -1.11 0.001641 -1.09 -2.20 + 82. D(H 15,C 4,C 3,H 14) -0.11 0.000338 0.10 -0.01 + 83. D(H 15,C 4,C 3,C 2) 178.60 0.002094 -1.95 176.65 + 84. D(C 5,C 4,C 3,H 14) -179.82 -0.000115 0.96 -178.86 + 85. D(C 8,C 5,C 4,H 15) -128.26 0.001930 -1.22 -129.47 + 86. D(C 8,C 5,C 4,C 3) 51.45 0.002371 -2.09 49.35 + 87. D(C 6,C 5,C 4,H 15) 0.62 -0.000471 -0.21 0.41 + 88. D(H 16,C 5,C 4,C 3) -66.04 -0.002348 -0.51 -66.55 + 89. D(C 6,C 5,C 4,C 3) -179.68 -0.000031 -1.09 -180.77 + 90. D(H 17,C 6,C 5,C 8) -179.47 -0.000957 0.06 -179.41 + 91. D(H 17,C 6,C 5,C 4) 54.43 0.001141 -1.16 53.27 + 92. D(C 7,C 6,C 5,H 16) 120.17 0.001536 -1.34 118.83 + 93. D(C 7,C 6,C 5,C 8) 0.37 -0.001196 0.06 0.42 + 94. D(C 7,C 6,C 5,C 4) -125.73 0.000901 -1.16 -126.89 + 95. D(H 19,C 7,C 6,C 5) -0.08 0.000165 -0.02 -0.10 + 96. D(H 18,C 7,C 6,H 17) -0.06 -0.000194 0.11 0.05 + 97. D(H 18,C 7,C 6,C 5) -179.90 0.000036 0.11 -179.79 + 98. D(H 19,C 7,C 6,H 17) 179.76 -0.000065 -0.03 179.74 + 99. D(H 20,C 8,C 5,H 16) -51.61 -0.000421 1.73 -49.88 + 100. D(H 20,C 8,C 5,C 6) 65.69 -0.000580 1.41 67.10 + 101. D(H 20,C 8,C 5,C 4) -166.76 -0.003697 2.57 -164.19 + 102. D(C 9,C 8,C 5,H 16) 73.06 -0.000945 1.57 74.62 + 103. D(C 9,C 8,C 5,C 6) -169.64 -0.001104 1.25 -168.39 + 104. D(C 9,C 8,C 5,C 4) -42.09 -0.004221 2.41 -39.68 + 105. D(H 22,C 9,C 8,H 21) -15.73 0.000273 0.94 -14.78 + 106. D(H 22,C 9,C 8,H 20) -134.32 -0.002103 2.31 -132.01 + 107. D(H 22,C 9,C 8,C 5) 103.50 -0.001538 2.08 105.58 + 108. D(C 2,C 9,C 8,H 20) 110.27 -0.001200 0.83 111.10 + 109. D(C 2,C 9,C 8,C 5) -11.91 -0.000635 0.60 -11.31 + 110. D(H 22,C 9,C 2,H 13) -175.25 0.001069 -3.75 -179.00 + 111. D(H 22,C 9,C 2,C 3) -57.93 0.005481 -5.09 -63.02 + 112. D(C 2,C 9,C 8,H 21) -131.14 0.001176 -0.54 -131.67 + 113. D(H 22,C 9,C 2,C 1) 65.54 0.001906 -3.36 62.18 + 114. D(C 8,C 9,C 2,H 13) -58.28 0.000326 -2.20 -60.48 + 115. D(C 8,C 9,C 2,C 3) 59.05 0.004738 -3.54 55.51 + 116. D(C 8,C 9,C 2,C 1) -177.49 0.001163 -1.81 -179.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.737 %) +Internal coordinates : 0.000 s ( 1.117 %) +B/P matrices and projection : 0.002 s (53.374 %) +Hessian update/contruction : 0.001 s (11.238 %) +Making the step : 0.001 s (20.956 %) +Converting the step to Cartesian: 0.000 s ( 1.564 %) +Storing new data : 0.000 s ( 0.380 %) +Checking convergence : 0.000 s ( 0.469 %) +Final printing : 0.000 s (10.165 %) +Total time : 0.004 s + +Time for energy+gradient : 7.599 s +Time for complete geometry iter : 8.183 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.689109 0.687519 0.001748 + C -2.746012 0.243398 -0.848015 + C -1.257965 0.180079 -0.601356 + C -0.715760 -1.236477 -0.688252 + C 0.599064 -1.422691 -0.431562 + C 1.433696 -0.191916 -0.127953 + C 2.877934 -0.519765 0.160803 + C 3.597446 -0.152762 1.236282 + C 0.731212 0.671900 0.947234 + C -0.800698 0.749713 0.767103 + H -4.755478 0.687212 -0.273961 + H -3.461982 1.072985 1.009685 + H -3.085217 -0.126001 -1.834301 + H -0.779219 0.779419 -1.415386 + H -1.386607 -2.085752 -0.897354 + H 1.043036 -2.431589 -0.423328 + H 1.450866 0.395498 -1.080579 + H 3.389810 -1.128645 -0.608250 + H 4.653457 -0.445431 1.347086 + H 3.187596 0.457006 2.058674 + H 1.199354 1.677825 0.937581 + H 0.973057 0.234761 1.936679 + H -1.282506 0.116505 1.537273 + H -1.175977 1.787205 0.877116 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.971405 1.299222 0.003302 + 1 C 6.0000 0 12.011 -5.189210 0.459956 -1.602516 + 2 C 6.0000 0 12.011 -2.377209 0.340301 -1.136399 + 3 C 6.0000 0 12.011 -1.352591 -2.336603 -1.300608 + 4 C 6.0000 0 12.011 1.132066 -2.688497 -0.815534 + 5 C 6.0000 0 12.011 2.709292 -0.362670 -0.241796 + 6 C 6.0000 0 12.011 5.438507 -0.982214 0.303874 + 7 C 6.0000 0 12.011 6.798187 -0.288678 2.336233 + 8 C 6.0000 0 12.011 1.381790 1.269708 1.790013 + 9 C 6.0000 0 12.011 -1.513101 1.416752 1.449614 + 10 H 1.0000 0 1.008 -8.986551 1.298643 -0.517712 + 11 H 1.0000 0 1.008 -6.542197 2.027649 1.908028 + 12 H 1.0000 0 1.008 -5.830215 -0.238107 -3.466326 + 13 H 1.0000 0 1.008 -1.472511 1.472889 -2.674693 + 14 H 1.0000 0 1.008 -2.620307 -3.941501 -1.695752 + 15 H 1.0000 0 1.008 1.971053 -4.595038 -0.799975 + 16 H 1.0000 0 1.008 2.741739 0.747383 -2.041999 + 17 H 1.0000 0 1.008 6.405813 -2.132830 -1.149425 + 18 H 1.0000 0 1.008 8.793760 -0.841743 2.545624 + 19 H 1.0000 0 1.008 6.023683 0.863616 3.890330 + 20 H 1.0000 0 1.008 2.266450 3.170629 1.771771 + 21 H 1.0000 0 1.008 1.838811 0.443635 3.659793 + 22 H 1.0000 0 1.008 -2.423584 0.220162 2.905024 + 23 H 1.0000 0 1.008 -2.222274 3.377329 1.657508 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344905850500 0.00000000 0.00000000 + C 2 1 0 1.509680172416 126.99931631 0.00000000 + C 3 2 1 1.519265754564 112.42868275 119.60432522 + C 4 3 2 1.352526272495 117.67486336 182.58667131 + C 5 4 3 1.517760176944 117.44518285 357.80020794 + C 6 5 4 1.508870175941 112.85749089 179.21127271 + C 7 6 5 1.345006345709 127.28433592 233.11119016 + C 6 5 4 1.547801746967 109.99515727 49.30114140 + C 9 6 5 1.544425647161 113.40823955 320.32706401 + H 1 2 3 1.101435030599 121.37647541 180.33472724 + H 1 2 3 1.102773326416 123.26434291 0.31647244 + H 2 1 3 1.106469624937 117.28907766 179.44204772 + H 3 2 1 1.118503548493 106.29045295 237.29178225 + H 4 3 2 1.102282738131 120.79931261 359.20364550 + H 5 4 3 1.102295154912 121.26350746 176.60398352 + H 6 5 4 1.119306649158 105.29308786 293.43369982 + H 7 6 5 1.106433053713 115.42778978 53.27223342 + H 8 7 6 1.101405197548 121.38856676 180.21147516 + H 8 7 6 1.102779903462 123.25494106 359.90028382 + H 9 6 5 1.109565020725 107.96461490 195.83591779 + H 9 6 5 1.108413628704 107.51560249 82.03545965 + H 10 9 6 1.107362964436 108.76213843 105.60151004 + H 10 9 6 1.108750145509 111.79575546 225.49837470 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.541503733354 0.00000000 0.00000000 + C 2 1 0 2.852882075678 126.99931631 0.00000000 + C 3 2 1 2.870996200771 112.42868275 119.60432522 + C 4 3 2 2.555904243949 117.67486336 182.58667131 + C 5 4 3 2.868151071396 117.44518285 357.80020794 + C 6 5 4 2.851351404171 112.85749089 179.21127271 + C 7 6 5 2.541693641776 127.28433592 233.11119016 + C 6 5 4 2.924921411373 109.99515727 49.30114140 + C 9 6 5 2.918541507338 113.40823955 320.32706401 + H 1 2 3 2.081410562139 121.37647541 180.33472724 + H 1 2 3 2.083939574720 123.26434291 0.31647244 + H 2 1 3 2.090924566633 117.28907766 179.44204772 + H 3 2 1 2.113665386470 106.29045295 237.29178225 + H 4 3 2 2.083012497217 120.79931261 359.20364550 + H 5 4 3 2.083035961532 121.26350746 176.60398352 + H 6 5 4 2.115183026786 105.29308786 293.43369982 + H 7 6 5 2.090855457036 115.42778978 53.27223342 + H 8 7 6 2.081354185843 121.38856676 180.21147516 + H 8 7 6 2.083952003536 123.25494106 359.90028382 + H 9 6 5 2.096774016949 107.96461490 195.83591779 + H 9 6 5 2.094598201357 107.51560249 82.03545965 + H 10 9 6 2.092612733632 108.76213843 105.60151004 + H 10 9 6 2.095234125957 111.79575546 225.49837470 + + + + ************************************************************ + * 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 ... 4743 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11903 + la=0 lb=0: 1568 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 532 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 298 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.68 + MB left = 4086.32 + 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= 499.442117184290 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.534e-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 ... 104597 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6024256353102260 0.00e+00 8.86e-04 8.05e-03 9.73e-03 0.700 0.2 + 2 -388.6030631582205501 -6.38e-04 7.84e-04 7.02e-03 7.51e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6035549209680653 -4.92e-04 5.98e-04 5.28e-03 5.44e-03 0.700 0.1 + 4 -388.6039039593462689 -3.49e-04 1.46e-03 1.26e-02 3.86e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6047219551393823 -8.18e-04 4.83e-05 3.68e-04 1.16e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6047226214562329 -6.66e-07 4.03e-05 2.77e-04 8.89e-05 0.1 + 7 -388.6047227162434297 -9.48e-08 2.09e-05 1.15e-04 4.38e-05 0.1 + 8 -388.6047227675085765 -5.13e-08 1.71e-05 1.28e-04 4.64e-05 0.1 + 9 -388.6047227758530767 -8.34e-09 1.16e-05 8.05e-05 4.13e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60472281249639 Eh -10574.47210 eV + +Components: +Nuclear Repulsion : 499.44211718429011 Eh 13590.51094 eV +Electronic Energy : -888.04683999678650 Eh -24164.98304 eV +One Electron Energy: -1513.02113260475267 Eh -41171.39813 eV +Two Electron Energy: 624.97429260796616 Eh 17006.41509 eV + +Virial components: +Potential Energy : -772.45821415598425 Eh -21019.65663 eV +Kinetic Energy : 383.85349134348792 Eh 10445.18452 eV +Virial Ratio : 2.01237772112578 + +DFT components: +N(Alpha) : 37.000056242402 electrons +N(Beta) : 37.000056242402 electrons +N(Total) : 74.000112484804 electrons +E(X) : -56.304554940706 Eh +E(C) : -2.428530043745 Eh +E(XC) : -58.733084984451 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3445e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.0499e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1611e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1566e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.1303e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.9130e-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: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024486374 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.629209186117 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000513300 0.000140915 0.000044192 + 2 C : -0.000436572 0.000064802 -0.000206363 + 3 C : -0.000178953 0.000052261 -0.000164225 + 4 C : -0.000107007 -0.000397586 -0.000232602 + 5 C : 0.000076393 -0.000431375 -0.000198492 + 6 C : 0.000230961 -0.000006063 -0.000096636 + 7 C : 0.000480341 -0.000070211 -0.000037795 + 8 C : 0.000485040 0.000022601 0.000211775 + 9 C : 0.000100947 0.000271639 0.000271829 + 10 C : -0.000127908 0.000255989 0.000261813 + 11 H : -0.000090236 0.000013911 0.000002621 + 12 H : -0.000130719 0.000032753 0.000026072 + 13 H : -0.000102861 0.000008638 -0.000067062 + 14 H : -0.000052770 0.000037833 -0.000088625 + 15 H : -0.000030266 -0.000149443 -0.000052763 + 16 H : 0.000009051 -0.000156759 -0.000040273 + 17 H : 0.000086119 0.000012421 -0.000066695 + 18 H : 0.000116193 -0.000027636 -0.000023112 + 19 H : 0.000083909 -0.000006938 0.000032531 + 20 H : 0.000119039 0.000005249 0.000065962 + 21 H : 0.000020583 0.000133993 0.000061751 + 22 H : 0.000012803 0.000044765 0.000114729 + 23 H : -0.000034132 0.000028916 0.000108415 + 24 H : -0.000016655 0.000119324 0.000072953 + +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 ... 0.0014694954 +RMS gradient ... 0.0001731817 +MAX gradient ... 0.0005132996 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000877239 -0.000901184 -0.001842247 + 2 C : 0.002251537 -0.000685022 -0.001812516 + 3 C : 0.005256997 0.004382225 -0.002085003 + 4 C : -0.005962635 -0.000466420 0.001321315 + 5 C : 0.005732415 -0.001840777 0.001422010 + 6 C : -0.003542818 0.006077202 0.001088156 + 7 C : -0.001923652 -0.000055304 -0.003068829 + 8 C : -0.000410692 -0.001322360 -0.001699141 + 9 C : -0.003223070 -0.001543440 0.000462253 + 10 C : -0.001107049 0.001890600 0.005434181 + 11 H : -0.000363282 0.000515369 0.001238136 + 12 H : -0.001523814 0.000442171 0.000927553 + 13 H : -0.002283531 0.000584829 0.000231146 + 14 H : -0.001368397 -0.000566363 -0.000603757 + 15 H : 0.000887041 -0.001068917 0.000345615 + 16 H : -0.001517697 -0.000948609 0.000031347 + 17 H : 0.001046790 -0.001772762 -0.000616428 + 18 H : 0.002039775 0.000050251 0.000894812 + 19 H : 0.000118256 0.000626811 0.001272265 + 20 H : 0.001129906 0.000310178 0.001236825 + 21 H : 0.001274394 -0.000852355 0.000146398 + 22 H : 0.001057189 -0.000115145 -0.000732420 + 23 H : 0.002413173 -0.002788863 -0.001781116 + 24 H : -0.000858076 0.000047886 -0.001810556 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001755995 0.0002756997 0.0003176598 + +Norm of the Cartesian gradient ... 0.0177412382 +RMS gradient ... 0.0020908250 +MAX gradient ... 0.0060772018 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.802 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.6%) +RI-J Coulomb gradient .... 0.186 sec ( 23.2%) +XC gradient .... 0.532 sec ( 66.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.629209186 Eh +Current gradient norm .... 0.017741238 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 .... 0.978597388 +Lowest eigenvalues of augmented Hessian: + -0.001495504 0.015113663 0.015482084 0.015905612 0.019212965 +Length of the computed step .... 0.210284880 +The final length of the internal step .... 0.210284880 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0195244610 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0433389409 RMS(Int)= 1.0053742931 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000780817 +Previously predicted energy change .... -0.002522465 +Actually observed energy change .... -0.003203454 +Ratio of predicted to observed change .... 1.269969465 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0032034541 0.0000050000 NO + RMS gradient 0.0010566933 0.0001000000 NO + MAX gradient 0.0029858829 0.0003000000 NO + RMS step 0.0195244610 0.0020000000 NO + MAX step 0.0758942736 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0063 Max(Angles) 1.28 + Max(Dihed) 4.35 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) 1.3449 0.000926 -0.0003 1.3446 + 2. B(C 2,C 1) 1.5097 0.001229 -0.0013 1.5084 + 3. B(C 3,C 2) 1.5193 0.001013 -0.0011 1.5182 + 4. B(C 4,C 3) 1.3525 0.002986 -0.0047 1.3479 + 5. B(C 5,C 4) 1.5178 0.000941 -0.0014 1.5164 + 6. B(C 6,C 5) 1.5089 0.000738 0.0002 1.5091 + 7. B(C 7,C 6) 1.3450 0.000994 -0.0003 1.3448 + 8. B(C 8,C 5) 1.5478 -0.001199 0.0057 1.5535 + 9. B(C 9,C 8) 1.5444 -0.001093 0.0063 1.5507 + 10. B(C 9,C 2) 1.5512 0.000888 0.0007 1.5519 + 11. B(H 10,C 0) 1.1014 0.000042 -0.0003 1.1011 + 12. B(H 11,C 0) 1.1028 0.000687 -0.0003 1.1025 + 13. B(H 12,C 1) 1.1065 0.000300 0.0004 1.1069 + 14. B(H 13,C 2) 1.1185 -0.000448 0.0013 1.1198 + 15. B(H 14,C 3) 1.1023 0.000219 0.0006 1.1028 + 16. B(H 15,C 4) 1.1023 0.000258 0.0012 1.1035 + 17. B(H 16,C 5) 1.1193 -0.000392 0.0003 1.1196 + 18. B(H 17,C 6) 1.1064 0.000294 0.0004 1.1068 + 19. B(H 18,C 7) 1.1014 0.000075 -0.0003 1.1011 + 20. B(H 19,C 7) 1.1028 0.000675 -0.0004 1.1024 + 21. B(H 20,C 8) 1.1096 -0.000236 -0.0002 1.1094 + 22. B(H 21,C 8) 1.1084 -0.000379 0.0003 1.1087 + 23. B(H 22,C 9) 1.1074 -0.000697 0.0011 1.1084 + 24. B(H 23,C 9) 1.1088 0.000157 -0.0001 1.1087 + 25. A(C 1,C 0,H 10) 121.38 0.000741 -0.29 121.09 + 26. A(H 10,C 0,H 11) 115.36 -0.002144 0.73 116.09 + 27. A(C 1,C 0,H 11) 123.26 0.001402 -0.44 122.82 + 28. A(C 0,C 1,H 12) 117.29 -0.002260 0.66 117.95 + 29. A(C 2,C 1,H 12) 115.71 0.002628 -0.87 114.84 + 30. A(C 0,C 1,C 2) 127.00 -0.000366 0.20 127.20 + 31. A(C 9,C 2,H 13) 108.61 0.001613 -1.22 107.39 + 32. A(C 3,C 2,C 9) 106.72 -0.001026 1.19 107.91 + 33. A(C 1,C 2,H 13) 106.29 -0.001162 0.31 106.60 + 34. A(C 3,C 2,H 13) 107.77 0.001158 -0.82 106.96 + 35. A(C 1,C 2,C 9) 114.79 -0.000077 0.28 115.07 + 36. A(C 1,C 2,C 3) 112.43 -0.000297 0.13 112.56 + 37. A(C 4,C 3,H 14) 121.44 -0.001138 0.06 121.50 + 38. A(C 2,C 3,C 4) 117.67 -0.000569 0.76 118.44 + 39. A(C 2,C 3,H 14) 120.80 0.001725 -0.87 119.93 + 40. A(C 5,C 4,H 15) 121.28 0.002287 -1.03 120.25 + 41. A(C 3,C 4,H 15) 121.26 -0.001276 0.13 121.39 + 42. A(C 3,C 4,C 5) 117.45 -0.001010 0.89 118.33 + 43. A(C 4,C 5,C 8) 110.00 -0.000371 0.47 110.46 + 44. A(C 8,C 5,H 16) 107.78 0.001925 -1.23 106.55 + 45. A(C 6,C 5,H 16) 105.20 -0.001080 0.39 105.59 + 46. A(C 4,C 5,H 16) 105.29 0.000246 -0.03 105.26 + 47. A(C 4,C 5,C 6) 112.86 -0.000566 0.22 113.08 + 48. A(C 6,C 5,C 8) 115.01 0.000001 0.08 115.09 + 49. A(C 7,C 6,H 17) 117.29 -0.002101 0.62 117.90 + 50. A(C 5,C 6,H 17) 115.43 0.002502 -0.81 114.62 + 51. A(C 5,C 6,C 7) 127.28 -0.000401 0.19 127.48 + 52. A(C 6,C 7,H 19) 123.25 0.001187 -0.38 122.88 + 53. A(C 6,C 7,H 18) 121.39 0.000887 -0.33 121.06 + 54. A(H 18,C 7,H 19) 115.36 -0.002074 0.70 116.06 + 55. A(C 5,C 8,C 9) 113.41 0.000540 0.49 113.90 + 56. A(H 20,C 8,H 21) 105.86 -0.000288 -0.02 105.84 + 57. A(C 9,C 8,H 21) 109.90 0.001430 -0.44 109.46 + 58. A(C 5,C 8,H 21) 107.52 -0.001553 0.60 108.12 + 59. A(C 9,C 8,H 20) 111.83 0.000243 -0.68 111.15 + 60. A(C 5,C 8,H 20) 107.96 -0.000521 0.08 108.04 + 61. A(C 2,C 9,C 8) 112.13 -0.000163 0.63 112.76 + 62. A(H 22,C 9,H 23) 108.59 0.001711 -1.28 107.31 + 63. A(C 8,C 9,H 23) 111.80 0.001703 -1.12 110.68 + 64. A(C 2,C 9,H 23) 109.35 -0.002490 0.49 109.85 + 65. A(C 8,C 9,H 22) 108.76 -0.000331 0.70 109.46 + 66. A(C 2,C 9,H 22) 105.98 -0.000450 0.66 106.65 + 67. D(H 12,C 1,C 0,H 10) -0.22 0.000081 -0.13 -0.35 + 68. D(C 2,C 1,C 0,H 11) 0.32 -0.000135 0.26 0.58 + 69. D(C 2,C 1,C 0,H 10) -179.67 -0.000051 0.07 -179.59 + 70. D(H 12,C 1,C 0,H 11) 179.76 -0.000003 0.06 179.82 + 71. D(C 3,C 2,C 1,C 0) 119.60 -0.000909 1.79 121.39 + 72. D(C 9,C 2,C 1,C 0) -2.63 0.000775 -0.09 -2.72 + 73. D(H 13,C 2,C 1,C 0) -122.71 -0.000387 1.06 -121.65 + 74. D(C 9,C 2,C 1,H 12) 177.92 0.000668 0.11 178.03 + 75. D(C 3,C 2,C 1,H 12) -59.85 -0.001016 1.98 -57.86 + 76. D(H 14,C 3,C 2,C 9) 125.90 -0.000819 2.18 128.08 + 77. D(H 14,C 3,C 2,C 1) -0.80 0.000241 0.92 0.12 + 78. D(C 4,C 3,C 2,C 1) -177.41 -0.000053 0.91 -176.50 + 79. D(C 4,C 3,C 2,C 9) -50.72 -0.001112 2.18 -48.54 + 80. D(C 4,C 3,C 2,H 13) 65.78 0.000813 0.98 66.76 + 81. D(C 5,C 4,C 3,C 2) -2.20 0.000345 -0.17 -2.37 + 82. D(H 15,C 4,C 3,H 14) 0.01 0.000011 0.18 0.19 + 83. D(H 15,C 4,C 3,C 2) 176.60 0.000409 0.15 176.75 + 84. D(C 5,C 4,C 3,H 14) -178.79 -0.000053 -0.13 -178.93 + 85. D(C 8,C 5,C 4,H 15) -129.50 0.000997 -2.22 -131.73 + 86. D(C 8,C 5,C 4,C 3) 49.30 0.001017 -1.88 47.42 + 87. D(C 6,C 5,C 4,H 15) 0.41 0.000215 -1.55 -1.14 + 88. D(H 16,C 5,C 4,C 3) -66.57 -0.001185 -0.66 -67.22 + 89. D(C 6,C 5,C 4,C 3) 179.21 0.000234 -1.21 178.01 + 90. D(H 17,C 6,C 5,C 8) -179.42 -0.000412 -0.57 -179.99 + 91. D(H 17,C 6,C 5,C 4) 53.27 0.000625 -1.49 51.79 + 92. D(C 7,C 6,C 5,H 16) 118.83 0.001133 -1.98 116.85 + 93. D(C 7,C 6,C 5,C 8) 0.42 -0.000520 -0.78 -0.36 + 94. D(C 7,C 6,C 5,C 4) -126.89 0.000517 -1.69 -128.58 + 95. D(H 19,C 7,C 6,C 5) -0.10 0.000063 0.09 -0.01 + 96. D(H 18,C 7,C 6,H 17) 0.05 -0.000101 0.01 0.05 + 97. D(H 18,C 7,C 6,C 5) -179.79 0.000002 0.21 -179.58 + 98. D(H 19,C 7,C 6,H 17) 179.74 -0.000040 -0.12 179.62 + 99. D(H 20,C 8,C 5,H 16) -49.87 -0.000581 1.43 -48.44 + 100. D(H 20,C 8,C 5,C 6) 67.09 -0.000614 1.14 68.23 + 101. D(H 20,C 8,C 5,C 4) -164.16 -0.001728 1.90 -162.26 + 102. D(C 9,C 8,C 5,H 16) 74.62 -0.000285 0.96 75.58 + 103. D(C 9,C 8,C 5,C 6) -168.42 -0.000317 0.67 -167.75 + 104. D(C 9,C 8,C 5,C 4) -39.67 -0.001431 1.43 -38.24 + 105. D(H 22,C 9,C 8,H 21) -14.76 -0.000524 1.72 -13.04 + 106. D(H 22,C 9,C 8,H 20) -132.03 -0.001228 2.48 -129.55 + 107. D(H 22,C 9,C 8,C 5) 105.60 -0.001129 2.51 108.11 + 108. D(C 2,C 9,C 8,H 20) 111.10 -0.000371 0.91 112.01 + 109. D(C 2,C 9,C 8,C 5) -11.28 -0.000272 0.94 -10.33 + 110. D(H 22,C 9,C 2,H 13) -178.99 0.000690 -3.43 -182.42 + 111. D(H 22,C 9,C 2,C 3) -63.05 0.002310 -4.35 -67.40 + 112. D(C 2,C 9,C 8,H 21) -131.64 0.000332 0.16 -131.48 + 113. D(H 22,C 9,C 2,C 1) 62.23 0.001071 -3.14 59.08 + 114. D(C 8,C 9,C 2,H 13) -60.45 -0.000077 -1.89 -62.34 + 115. D(C 8,C 9,C 2,C 3) 55.49 0.001542 -2.81 52.68 + 116. D(C 8,C 9,C 2,C 1) -179.24 0.000303 -1.60 -180.84 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.325 %) +Internal coordinates : 0.000 s ( 0.406 %) +B/P matrices and projection : 0.001 s (17.323 %) +Hessian update/contruction : 0.000 s ( 4.523 %) +Making the step : 0.001 s (13.854 %) +Converting the step to Cartesian: 0.000 s ( 1.400 %) +Storing new data : 0.000 s ( 0.365 %) +Checking convergence : 0.000 s ( 0.507 %) +Final printing : 0.003 s (61.298 %) +Total time : 0.005 s + +Time for energy+gradient : 5.078 s +Time for complete geometry iter : 5.728 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.705150 0.665103 0.023549 + C -2.764109 0.221795 -0.828450 + C -1.273753 0.179330 -0.599652 + C -0.706933 -1.224233 -0.716343 + C 0.603732 -1.409367 -0.462449 + C 1.449055 -0.195849 -0.127630 + C 2.884859 -0.542053 0.182137 + C 3.601737 -0.172608 1.258221 + C 0.738125 0.682533 0.938597 + C -0.798834 0.772957 0.753174 + H -4.772344 0.643718 -0.246746 + H -3.465570 1.069872 1.020649 + H -3.095501 -0.171351 -1.808672 + H -0.807527 0.789141 -1.414941 + H -1.374851 -2.070679 -0.947987 + H 1.056822 -2.415428 -0.480546 + H 1.481767 0.409269 -1.069027 + H 3.383529 -1.167921 -0.582495 + H 4.651994 -0.482120 1.374813 + H 3.189215 0.454599 2.065506 + H 1.203684 1.689334 0.920646 + H 0.965329 0.262394 1.939111 + H -1.301750 0.188940 1.549818 + H -1.143529 1.822620 0.845681 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -7.001718 1.256863 0.044501 + 1 C 6.0000 0 12.011 -5.223408 0.419133 -1.565544 + 2 C 6.0000 0 12.011 -2.407044 0.338885 -1.133179 + 3 C 6.0000 0 12.011 -1.335910 -2.313464 -1.353692 + 4 C 6.0000 0 12.011 1.140888 -2.663317 -0.873901 + 5 C 6.0000 0 12.011 2.738317 -0.370101 -0.241186 + 6 C 6.0000 0 12.011 5.451594 -1.024331 0.344190 + 7 C 6.0000 0 12.011 6.806297 -0.326182 2.377693 + 8 C 6.0000 0 12.011 1.394854 1.289800 1.773691 + 9 C 6.0000 0 12.011 -1.509578 1.460676 1.423293 + 10 H 1.0000 0 1.008 -9.018423 1.216451 -0.466283 + 11 H 1.0000 0 1.008 -6.548978 2.021765 1.928748 + 12 H 1.0000 0 1.008 -5.849650 -0.323807 -3.417896 + 13 H 1.0000 0 1.008 -1.526004 1.491260 -2.673850 + 14 H 1.0000 0 1.008 -2.598091 -3.913017 -1.791435 + 15 H 1.0000 0 1.008 1.997105 -4.564497 -0.908100 + 16 H 1.0000 0 1.008 2.800134 0.773406 -2.020169 + 17 H 1.0000 0 1.008 6.393943 -2.207051 -1.100756 + 18 H 1.0000 0 1.008 8.790994 -0.911074 2.598019 + 19 H 1.0000 0 1.008 6.026743 0.859067 3.903241 + 20 H 1.0000 0 1.008 2.274634 3.192378 1.739768 + 21 H 1.0000 0 1.008 1.824208 0.495853 3.664388 + 22 H 1.0000 0 1.008 -2.459952 0.357045 2.928732 + 23 H 1.0000 0 1.008 -2.160956 3.444253 1.598106 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344612564721 0.00000000 0.00000000 + C 2 1 0 1.508413696211 127.20382463 0.00000000 + C 3 2 1 1.518186506154 112.53523187 121.37912224 + C 4 3 2 1.347805954810 118.39678239 183.51606670 + C 5 4 3 1.516344305337 118.27988979 357.64091531 + C 6 5 4 1.509088188104 113.08708253 177.99509695 + C 7 6 5 1.344752740541 127.47646726 231.43045645 + C 6 5 4 1.553646004557 110.42002356 47.39693145 + C 9 6 5 1.550742438737 113.85538318 321.77897593 + H 1 2 3 1.101099755716 121.08857769 180.40750273 + H 1 2 3 1.102472274081 122.82226554 0.58043459 + H 2 1 3 1.106896869946 117.94954526 179.23780178 + H 3 2 1 1.119790344640 106.59478763 238.35367273 + H 4 3 2 1.102834836991 119.97349933 0.11905240 + H 5 4 3 1.103529462273 121.42667066 176.75277557 + H 6 5 4 1.119583190053 105.25822163 292.77614926 + H 7 6 5 1.106817300080 114.61902022 51.79125989 + H 8 7 6 1.101103622430 121.06310320 180.42245753 + H 8 7 6 1.102393737173 122.87555978 0.00000000 + H 9 6 5 1.109376273130 108.05663832 197.76324445 + H 9 6 5 1.108677782253 108.13738799 83.65805068 + H 10 9 6 1.108441292536 109.45240221 108.12528891 + H 10 9 6 1.108677328775 110.69369656 226.22629886 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540949503553 0.00000000 0.00000000 + C 2 1 0 2.850488782494 127.20382463 0.00000000 + C 3 2 1 2.868956716846 112.53523187 121.37912224 + C 4 3 2 2.546984136260 118.39678239 183.51606670 + C 5 4 3 2.865475461818 118.27988979 357.64091531 + C 6 5 4 2.851763387452 113.08708253 177.99509695 + C 7 6 5 2.541214397462 127.47646726 231.43045645 + C 6 5 4 2.935965457674 110.42002356 47.39693145 + C 9 6 5 2.930478513461 113.85538318 321.77897593 + H 1 2 3 2.080776984430 121.08857769 180.40750273 + H 1 2 3 2.083370668255 122.82226554 0.58043459 + H 2 1 3 2.091731942693 117.94954526 179.23780178 + H 3 2 1 2.116097078779 106.59478763 238.35367273 + H 4 3 2 2.084055812861 119.97349933 0.11905240 + H 5 4 3 2.085368464409 121.42667066 176.75277557 + H 6 5 4 2.115705613342 105.25822163 292.77614926 + H 7 6 5 2.091581577438 114.61902022 51.79125989 + H 8 7 6 2.080784291461 121.06310320 180.42245753 + H 8 7 6 2.083222255007 122.87555978 0.00000000 + H 9 6 5 2.096417335685 108.05663832 197.76324445 + H 9 6 5 2.095097379222 108.13738799 83.65805068 + H 10 9 6 2.094650478423 109.45240221 108.12528891 + H 10 9 6 2.095096522272 110.69369656 226.22629886 + + + + ************************************************************ + * 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 ... 4736 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11875 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.484039320416 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.573e-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 ... 104613 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6043321576126459 0.00e+00 5.73e-04 3.37e-03 9.42e-03 0.700 0.2 + 2 -388.6047279477238021 -3.96e-04 5.17e-04 3.04e-03 7.30e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6050372223305089 -3.09e-04 3.99e-04 2.28e-03 5.30e-03 0.700 0.2 + 4 -388.6052579929528861 -2.21e-04 9.83e-04 5.49e-03 3.76e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6057765746201653 -5.19e-04 3.81e-05 2.66e-04 1.28e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6057771290990672 -5.54e-07 3.41e-05 2.20e-04 8.06e-05 0.2 + 7 -388.6057772322163260 -1.03e-07 1.91e-05 1.54e-04 4.47e-05 0.1 + 8 -388.6057772309256393 1.29e-09 1.54e-05 1.07e-04 5.96e-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 : -388.60577727795641 Eh -10574.50080 eV + +Components: +Nuclear Repulsion : 498.48403932041600 Eh 13564.44031 eV +Electronic Energy : -887.08981659837241 Eh -24138.94111 eV +One Electron Energy: -1511.10591753482140 Eh -41119.28248 eV +Two Electron Energy: 624.01610093644899 Eh 16980.34137 eV + +Virial components: +Potential Energy : -772.44998155216649 Eh -21019.43261 eV +Kinetic Energy : 383.84420427421003 Eh 10444.93181 eV +Virial Ratio : 2.01240496261432 + +DFT components: +N(Alpha) : 37.000074432445 electrons +N(Beta) : 37.000074432445 electrons +N(Total) : 74.000148864890 electrons +E(X) : -56.302116886909 Eh +E(C) : -2.427762712654 Eh +E(XC) : -58.729879599563 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.2907e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0672e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5420e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2767e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.9614e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2428e-04 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: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024401610 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630178887604 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000512788 0.000133260 0.000049655 + 2 C : -0.000435946 0.000057275 -0.000199829 + 3 C : -0.000182580 0.000052058 -0.000164019 + 4 C : -0.000105995 -0.000394418 -0.000244087 + 5 C : 0.000080790 -0.000428638 -0.000208825 + 6 C : 0.000234412 -0.000007565 -0.000096156 + 7 C : 0.000475846 -0.000076111 -0.000032332 + 8 C : 0.000481450 0.000017364 0.000215767 + 9 C : 0.000100094 0.000277285 0.000268770 + 10 C : -0.000124409 0.000266681 0.000258880 + 11 H : -0.000089740 0.000012680 0.000003698 + 12 H : -0.000130182 0.000030752 0.000026709 + 13 H : -0.000102881 0.000006296 -0.000064667 + 14 H : -0.000053165 0.000037416 -0.000087522 + 15 H : -0.000029207 -0.000146330 -0.000054453 + 16 H : 0.000009349 -0.000153119 -0.000042377 + 17 H : 0.000086463 0.000012979 -0.000066075 + 18 H : 0.000114656 -0.000029351 -0.000020918 + 19 H : 0.000082725 -0.000007716 0.000033304 + 20 H : 0.000118045 0.000003795 0.000066362 + 21 H : 0.000020071 0.000134849 0.000060515 + 22 H : 0.000011468 0.000045657 0.000115496 + 23 H : -0.000034996 0.000032500 0.000110524 + 24 H : -0.000013479 0.000122400 0.000071580 + +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 ... 0.0014690309 +RMS gradient ... 0.0001731270 +MAX gradient ... 0.0005127883 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000096526 -0.000706450 -0.000791740 + 2 C : 0.001034692 0.000186891 -0.000673089 + 3 C : 0.000795710 0.000705741 -0.001780065 + 4 C : 0.000319238 -0.000423468 0.000044123 + 5 C : -0.000264295 0.000099590 -0.000332734 + 6 C : 0.000054740 0.001373923 -0.000698033 + 7 C : -0.000354957 0.000264562 -0.001303512 + 8 C : 0.000188881 -0.000890781 -0.000431932 + 9 C : -0.000757721 0.000190094 0.000643573 + 10 C : -0.002196892 0.002189006 0.003270802 + 11 H : -0.000107960 0.000215611 0.000504693 + 12 H : -0.000678882 0.000320809 0.000706834 + 13 H : -0.001044547 0.000169834 -0.000292479 + 14 H : -0.000089215 -0.000414077 -0.000003637 + 15 H : 0.000052990 -0.000727433 0.000333411 + 16 H : -0.000392347 -0.001136475 0.000322916 + 17 H : 0.000086546 -0.000909164 0.000028985 + 18 H : 0.001009584 -0.000062463 0.000071071 + 19 H : 0.000042646 0.000297751 0.000516963 + 20 H : 0.000502186 0.000333840 0.000758924 + 21 H : 0.000674006 -0.000505832 0.000232971 + 22 H : 0.000453560 0.000549447 -0.000178900 + 23 H : 0.000588546 -0.001091704 -0.000898882 + 24 H : 0.000180018 -0.000029252 -0.000050263 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000985750 0.0001576279 0.0001853767 + +Norm of the Cartesian gradient ... 0.0067747585 +RMS gradient ... 0.0007984129 +MAX gradient ... 0.0032708020 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.950 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.028 sec ( 2.9%) +RI-J Coulomb gradient .... 0.150 sec ( 15.8%) +XC gradient .... 0.739 sec ( 77.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630178888 Eh +Current gradient norm .... 0.006774758 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 .... 0.988579125 +Lowest eigenvalues of augmented Hessian: + -0.000383849 0.012206942 0.015394006 0.015796995 0.017815612 +Length of the computed step .... 0.152443772 +The final length of the internal step .... 0.152443772 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0141540489 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0284161875 RMS(Int)= 0.0141747094 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000196384 +Previously predicted energy change .... -0.000780817 +Actually observed energy change .... -0.000969701 +Ratio of predicted to observed change .... 1.241906008 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0009697015 0.0000050000 NO + RMS gradient 0.0005407109 0.0001000000 NO + MAX gradient 0.0021048903 0.0003000000 NO + RMS step 0.0141540489 0.0020000000 NO + MAX step 0.0436778691 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.65 + Max(Dihed) 2.50 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3446 0.000825 -0.0006 1.3440 + 2. B(C 2,C 1) 1.5084 0.000970 -0.0014 1.5070 + 3. B(C 3,C 2) 1.5182 0.001127 -0.0019 1.5163 + 4. B(C 4,C 3) 1.3478 -0.000200 -0.0009 1.3469 + 5. B(C 5,C 4) 1.5163 0.001062 -0.0018 1.5146 + 6. B(C 6,C 5) 1.5091 0.001256 -0.0014 1.5077 + 7. B(C 7,C 6) 1.3448 0.000997 -0.0007 1.3440 + 8. B(C 8,C 5) 1.5536 0.001448 -0.0005 1.5532 + 9. B(C 9,C 8) 1.5507 0.001402 0.0001 1.5508 + 10. B(C 9,C 2) 1.5518 0.002105 -0.0028 1.5490 + 11. B(H 10,C 0) 1.1011 -0.000023 -0.0001 1.1010 + 12. B(H 11,C 0) 1.1025 0.000609 -0.0008 1.1016 + 13. B(H 12,C 1) 1.1069 0.000512 -0.0005 1.1064 + 14. B(H 13,C 2) 1.1198 -0.000259 0.0009 1.1207 + 15. B(H 14,C 3) 1.1028 0.000457 -0.0004 1.1024 + 16. B(H 15,C 4) 1.1035 0.000870 -0.0007 1.1028 + 17. B(H 16,C 5) 1.1196 -0.000515 0.0010 1.1206 + 18. B(H 17,C 6) 1.1068 0.000441 -0.0004 1.1064 + 19. B(H 18,C 7) 1.1011 0.000012 -0.0001 1.1010 + 20. B(H 19,C 7) 1.1024 0.000558 -0.0008 1.1016 + 21. B(H 20,C 8) 1.1094 -0.000180 0.0000 1.1094 + 22. B(H 21,C 8) 1.1087 -0.000277 0.0004 1.1090 + 23. B(H 22,C 9) 1.1084 -0.000340 0.0007 1.1091 + 24. B(H 23,C 9) 1.1087 -0.000087 0.0003 1.1090 + 25. A(C 1,C 0,H 10) 121.09 0.000196 -0.14 120.95 + 26. A(H 10,C 0,H 11) 116.09 -0.000964 0.43 116.52 + 27. A(C 1,C 0,H 11) 122.82 0.000767 -0.29 122.53 + 28. A(C 0,C 1,H 12) 117.95 -0.001180 0.41 118.36 + 29. A(C 2,C 1,H 12) 114.84 0.000816 -0.43 114.41 + 30. A(C 0,C 1,C 2) 127.20 0.000364 0.02 127.22 + 31. A(C 9,C 2,H 13) 107.40 0.000333 -0.50 106.90 + 32. A(C 3,C 2,C 9) 107.84 -0.000256 0.61 108.45 + 33. A(C 1,C 2,H 13) 106.59 -0.000148 0.05 106.65 + 34. A(C 3,C 2,H 13) 106.98 0.000081 -0.31 106.67 + 35. A(C 1,C 2,C 9) 115.08 0.000004 0.05 115.13 + 36. A(C 1,C 2,C 3) 112.54 0.000017 0.01 112.55 + 37. A(C 4,C 3,H 14) 121.54 -0.000704 0.10 121.64 + 38. A(C 2,C 3,C 4) 118.40 0.000358 0.29 118.69 + 39. A(C 2,C 3,H 14) 119.97 0.000341 -0.39 119.59 + 40. A(C 5,C 4,H 15) 120.29 0.000696 -0.52 119.77 + 41. A(C 3,C 4,H 15) 121.43 -0.000804 0.13 121.56 + 42. A(C 3,C 4,C 5) 118.28 0.000107 0.39 118.67 + 43. A(C 4,C 5,C 8) 110.42 -0.000443 0.30 110.72 + 44. A(C 8,C 5,H 16) 106.55 0.000609 -0.55 106.00 + 45. A(C 6,C 5,H 16) 105.59 -0.000383 0.18 105.77 + 46. A(C 4,C 5,H 16) 105.26 -0.000117 0.11 105.37 + 47. A(C 4,C 5,C 6) 113.09 0.000132 -0.02 113.07 + 48. A(C 6,C 5,C 8) 115.10 0.000217 -0.07 115.03 + 49. A(C 7,C 6,H 17) 117.90 -0.001098 0.39 118.29 + 50. A(C 5,C 6,H 17) 114.62 0.000758 -0.40 114.22 + 51. A(C 5,C 6,C 7) 127.48 0.000340 0.01 127.49 + 52. A(C 6,C 7,H 19) 122.88 0.000682 -0.26 122.62 + 53. A(C 6,C 7,H 18) 121.06 0.000282 -0.17 120.90 + 54. A(H 18,C 7,H 19) 116.06 -0.000965 0.42 116.48 + 55. A(C 5,C 8,C 9) 113.86 0.000424 0.16 114.01 + 56. A(H 20,C 8,H 21) 105.81 -0.000507 0.18 105.99 + 57. A(C 9,C 8,H 21) 109.46 0.000560 -0.24 109.22 + 58. A(C 5,C 8,H 21) 108.14 -0.000479 0.22 108.36 + 59. A(C 9,C 8,H 20) 111.17 0.000277 -0.41 110.76 + 60. A(C 5,C 8,H 20) 108.06 -0.000372 0.11 108.16 + 61. A(C 2,C 9,C 8) 112.66 -0.000727 0.52 113.18 + 62. A(H 22,C 9,H 23) 107.33 0.000431 -0.65 106.68 + 63. A(C 8,C 9,H 23) 110.69 0.000047 -0.47 110.22 + 64. A(C 2,C 9,H 23) 109.86 0.000276 -0.05 109.81 + 65. A(C 8,C 9,H 22) 109.45 0.000138 0.25 109.70 + 66. A(C 2,C 9,H 22) 106.63 -0.000115 0.42 107.04 + 67. D(H 12,C 1,C 0,H 10) -0.35 0.000000 0.01 -0.34 + 68. D(C 2,C 1,C 0,H 11) 0.58 -0.000024 0.06 0.64 + 69. D(C 2,C 1,C 0,H 10) -179.59 0.000008 -0.03 -179.62 + 70. D(H 12,C 1,C 0,H 11) 179.82 -0.000032 0.10 179.92 + 71. D(C 3,C 2,C 1,C 0) 121.38 -0.000381 1.81 123.18 + 72. D(C 9,C 2,C 1,C 0) -2.71 -0.000048 0.92 -1.78 + 73. D(H 13,C 2,C 1,C 0) -121.65 -0.000365 1.47 -120.18 + 74. D(C 9,C 2,C 1,H 12) 178.04 -0.000027 0.87 178.91 + 75. D(C 3,C 2,C 1,H 12) -57.88 -0.000361 1.76 -56.12 + 76. D(H 14,C 3,C 2,C 9) 128.12 -0.000527 1.94 130.06 + 77. D(H 14,C 3,C 2,C 1) 0.12 -0.000346 1.41 1.53 + 78. D(C 4,C 3,C 2,C 1) -176.48 -0.000230 0.59 -175.89 + 79. D(C 4,C 3,C 2,C 9) -48.49 -0.000411 1.13 -47.36 + 80. D(C 4,C 3,C 2,H 13) 66.77 -0.000110 0.72 67.49 + 81. D(C 5,C 4,C 3,C 2) -2.36 -0.000136 0.21 -2.15 + 82. D(H 15,C 4,C 3,H 14) 0.21 -0.000085 0.11 0.31 + 83. D(H 15,C 4,C 3,C 2) 176.75 -0.000165 0.90 177.65 + 84. D(C 5,C 4,C 3,H 14) -178.91 -0.000056 -0.58 -179.49 + 85. D(C 8,C 5,C 4,H 15) -131.73 0.000337 -1.81 -133.54 + 86. D(C 8,C 5,C 4,C 3) 47.40 0.000294 -1.10 46.30 + 87. D(C 6,C 5,C 4,H 15) -1.13 0.000360 -1.65 -2.78 + 88. D(H 16,C 5,C 4,C 3) -67.22 -0.000146 -0.67 -67.90 + 89. D(C 6,C 5,C 4,C 3) 178.00 0.000317 -0.94 177.05 + 90. D(H 17,C 6,C 5,C 8) 180.00 0.000002 -1.03 178.97 + 91. D(H 17,C 6,C 5,C 4) 51.79 0.000315 -1.39 50.40 + 92. D(C 7,C 6,C 5,H 16) 116.85 0.000574 -1.75 115.10 + 93. D(C 7,C 6,C 5,C 8) -0.36 -0.000042 -1.16 -1.52 + 94. D(C 7,C 6,C 5,C 4) -128.57 0.000271 -1.52 -130.09 + 95. D(H 19,C 7,C 6,C 5) -0.01 -0.000029 0.14 0.13 + 96. D(H 18,C 7,C 6,H 17) 0.05 -0.000016 -0.05 0.00 + 97. D(H 18,C 7,C 6,C 5) -179.58 0.000022 0.09 -179.49 + 98. D(H 19,C 7,C 6,H 17) 179.62 -0.000068 0.01 179.63 + 99. D(H 20,C 8,C 5,H 16) -48.43 -0.000434 0.82 -47.62 + 100. D(H 20,C 8,C 5,C 6) 68.24 -0.000376 0.62 68.86 + 101. D(H 20,C 8,C 5,C 4) -162.24 -0.000407 0.82 -161.42 + 102. D(C 9,C 8,C 5,H 16) 75.58 -0.000063 0.48 76.06 + 103. D(C 9,C 8,C 5,C 6) -167.75 -0.000005 0.29 -167.46 + 104. D(C 9,C 8,C 5,C 4) -38.22 -0.000036 0.48 -37.74 + 105. D(H 22,C 9,C 8,H 21) -13.02 -0.000671 1.59 -11.43 + 106. D(H 22,C 9,C 8,H 20) -129.55 -0.000555 1.77 -127.79 + 107. D(H 22,C 9,C 8,C 5) 108.13 -0.000590 1.82 109.94 + 108. D(C 2,C 9,C 8,H 20) 112.00 -0.000046 0.79 112.79 + 109. D(C 2,C 9,C 8,C 5) -10.32 -0.000081 0.84 -9.48 + 110. D(H 22,C 9,C 2,H 13) 177.59 0.000322 -2.22 175.37 + 111. D(H 22,C 9,C 2,C 3) -67.43 0.000456 -2.50 -69.93 + 112. D(C 2,C 9,C 8,H 21) -131.46 -0.000162 0.61 -130.85 + 113. D(H 22,C 9,C 2,C 1) 59.10 0.000272 -1.97 57.13 + 114. D(C 8,C 9,C 2,H 13) -62.32 -0.000010 -1.37 -63.70 + 115. D(C 8,C 9,C 2,C 3) 52.66 0.000124 -1.66 51.01 + 116. D(C 8,C 9,C 2,C 1) 179.18 -0.000060 -1.12 178.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.328 %) +Internal coordinates : 0.000 s ( 0.410 %) +B/P matrices and projection : 0.001 s (16.984 %) +Hessian update/contruction : 0.000 s ( 4.548 %) +Making the step : 0.001 s (13.788 %) +Converting the step to Cartesian: 0.000 s ( 1.434 %) +Storing new data : 0.000 s ( 0.389 %) +Checking convergence : 0.000 s ( 0.471 %) +Final printing : 0.003 s (61.647 %) +Total time : 0.005 s + +Time for energy+gradient : 5.612 s +Time for complete geometry iter : 6.297 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.706258 0.662890 0.038788 + C -2.772058 0.205410 -0.812283 + C -1.280590 0.175205 -0.598486 + C -0.702027 -1.219958 -0.732531 + C 0.608735 -1.402653 -0.482310 + C 1.454813 -0.197822 -0.126708 + C 2.883770 -0.553760 0.196777 + C 3.598148 -0.175001 1.270369 + C 0.739832 0.681466 0.935476 + C -0.795835 0.779421 0.742805 + H -4.775269 0.629574 -0.222563 + H -3.453380 1.090776 1.021929 + H -3.103531 -0.211880 -1.781865 + H -0.826487 0.791833 -1.416719 + H -1.365438 -2.062621 -0.987859 + H 1.071454 -2.402660 -0.528095 + H 1.498801 0.420223 -1.060396 + H 3.374253 -1.195001 -0.559803 + H 4.644521 -0.494155 1.394449 + H 3.183123 0.467204 2.063373 + H 1.203484 1.689226 0.919154 + H 0.955830 0.262137 1.939215 + H -1.310390 0.224736 1.553801 + H -1.125501 1.835406 0.820448 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -7.003813 1.252680 0.073299 + 1 C 6.0000 0 12.011 -5.238430 0.388169 -1.534992 + 2 C 6.0000 0 12.011 -2.419965 0.331089 -1.130976 + 3 C 6.0000 0 12.011 -1.326639 -2.305386 -1.384284 + 4 C 6.0000 0 12.011 1.150342 -2.650631 -0.911434 + 5 C 6.0000 0 12.011 2.749198 -0.373830 -0.239443 + 6 C 6.0000 0 12.011 5.449536 -1.046454 0.371854 + 7 C 6.0000 0 12.011 6.799514 -0.330704 2.400650 + 8 C 6.0000 0 12.011 1.398081 1.287785 1.767793 + 9 C 6.0000 0 12.011 -1.503911 1.472891 1.403698 + 10 H 1.0000 0 1.008 -9.023950 1.189722 -0.420584 + 11 H 1.0000 0 1.008 -6.525942 2.061268 1.931166 + 12 H 1.0000 0 1.008 -5.864824 -0.400395 -3.367237 + 13 H 1.0000 0 1.008 -1.561834 1.496347 -2.677211 + 14 H 1.0000 0 1.008 -2.580304 -3.897790 -1.866784 + 15 H 1.0000 0 1.008 2.024754 -4.540369 -0.997955 + 16 H 1.0000 0 1.008 2.832323 0.794106 -2.003857 + 17 H 1.0000 0 1.008 6.376413 -2.258224 -1.057874 + 18 H 1.0000 0 1.008 8.776873 -0.933818 2.635128 + 19 H 1.0000 0 1.008 6.015231 0.882888 3.899210 + 20 H 1.0000 0 1.008 2.274254 3.192175 1.736949 + 21 H 1.0000 0 1.008 1.806258 0.495367 3.664585 + 22 H 1.0000 0 1.008 -2.476279 0.424689 2.936258 + 23 H 1.0000 0 1.008 -2.126888 3.468414 1.550421 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344001013940 0.00000000 0.00000000 + C 2 1 0 1.507015689198 127.22195793 0.00000000 + C 3 2 1 1.516305653932 112.55219853 123.17328272 + C 4 3 2 1.346879737375 118.66662382 184.11899624 + C 5 4 3 1.514569218536 118.64368709 357.84694605 + C 6 5 4 1.507731089053 113.08010686 177.05022385 + C 7 6 5 1.344021674082 127.48869567 229.91259053 + C 6 5 4 1.553248353586 110.71639004 46.28492262 + C 3 2 1 1.548911681829 115.13600646 358.22187119 + H 1 2 3 1.100998771591 120.94922745 180.37745244 + H 1 2 3 1.101635265788 122.53247462 0.64107890 + H 2 1 3 1.106388702376 118.36388523 179.27858813 + H 3 2 1 1.120689437105 106.64325584 239.82840453 + H 4 3 2 1.102446374359 119.61409213 1.51752371 + H 5 4 3 1.102822600762 121.57473843 177.66084963 + H 6 5 4 1.120574564250 105.36978120 292.10636745 + H 7 6 5 1.106424857729 114.22062672 50.40102922 + H 8 7 6 1.100977775471 120.89673366 180.50860017 + H 8 7 6 1.101602197012 122.61964122 0.13326260 + H 9 6 5 1.109422810987 108.16691951 198.59695705 + H 9 6 5 1.109046432559 108.37422950 84.11644949 + H 10 3 2 1.109123721509 107.03221600 57.12883031 + H 10 3 2 1.108968893803 109.81874001 301.68731306 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539793840059 0.00000000 0.00000000 + C 2 1 0 2.847846932107 127.22195793 0.00000000 + C 3 2 1 2.865402421248 112.55219853 123.17328272 + C 4 3 2 2.545233838967 118.66662382 184.11899624 + C 5 4 3 2.862121033900 118.64368709 357.84694605 + C 6 5 4 2.849198841909 113.08010686 177.05022385 + C 7 6 5 2.539832882069 127.48869567 229.91259053 + C 6 5 4 2.935214006242 110.71639004 46.28492262 + C 3 2 1 2.927018884288 115.13600646 358.22187119 + H 1 2 3 2.080586152091 120.94922745 180.37745244 + H 1 2 3 2.081788951808 122.53247462 0.64107890 + H 2 1 3 2.090771645155 118.36388523 179.27858813 + H 3 2 1 2.117796117306 106.64325584 239.82840453 + H 4 3 2 2.083321724873 119.61409213 1.51752371 + H 5 4 3 2.084032689739 121.57473843 177.66084963 + H 6 5 4 2.117579039071 105.36978120 292.10636745 + H 7 6 5 2.090839968871 114.22062672 50.40102922 + H 8 7 6 2.080546475174 120.89673366 180.50860017 + H 8 7 6 2.081726460878 122.61964122 0.13326260 + H 9 6 5 2.096505279491 108.16691951 198.59695705 + H 9 6 5 2.095794027339 108.37422950 84.11644949 + H 10 3 2 2.095940082288 107.03221600 57.12883031 + H 10 3 2 2.095647500326 109.81874001 301.68731306 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11876 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.489979614394 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.487e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104607 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6052298650369607 0.00e+00 3.96e-04 2.17e-03 6.37e-03 0.700 0.2 + 2 -388.6054500746108147 -2.20e-04 3.64e-04 2.10e-03 5.05e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6056242656624704 -1.74e-04 2.83e-04 1.66e-03 3.75e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6057491467866498 -1.25e-04 6.99e-04 4.11e-03 2.70e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -388.6060426048691738 -2.93e-04 5.22e-05 2.57e-04 1.02e-04 0.1 + 6 -388.6060430641046537 -4.59e-07 1.51e-05 1.34e-04 1.93e-05 0.1 + 7 -388.6060430399286929 2.42e-08 9.12e-06 1.01e-04 4.07e-05 0.1 + 8 -388.6060430811409674 -4.12e-08 7.91e-06 7.11e-05 1.45e-05 0.1 + 9 -388.6060430747201622 6.42e-09 5.41e-06 3.84e-05 1.74e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60604308839021 Eh -10574.50803 eV + +Components: +Nuclear Repulsion : 498.48997961439414 Eh 13564.60196 eV +Electronic Energy : -887.09602270278435 Eh -24139.10999 eV +One Electron Energy: -1511.11041837513221 Eh -41119.40495 eV +Two Electron Energy: 624.01439567234786 Eh 16980.29497 eV + +Virial components: +Potential Energy : -772.47161398318246 Eh -21020.02125 eV +Kinetic Energy : 383.86557089479226 Eh 10445.51322 eV +Virial Ratio : 2.01234930286284 + +DFT components: +N(Alpha) : 37.000068187035 electrons +N(Beta) : 37.000068187035 electrons +N(Total) : 74.000136374070 electrons +E(X) : -56.307065410337 Eh +E(C) : -2.428056842699 Eh +E(XC) : -58.735122253036 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4208e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8443e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.4126e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7035e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7427e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8896e-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: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024390102 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630433190794 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000511244 0.000131877 0.000053311 + 2 C : -0.000436423 0.000052553 -0.000194901 + 3 C : -0.000185331 0.000051380 -0.000164221 + 4 C : -0.000106516 -0.000392601 -0.000251030 + 5 C : 0.000084543 -0.000426351 -0.000215281 + 6 C : 0.000236630 -0.000008200 -0.000095409 + 7 C : 0.000473796 -0.000079176 -0.000028298 + 8 C : 0.000479229 0.000016720 0.000218154 + 9 C : 0.000101152 0.000277983 0.000268359 + 10 C : -0.000124396 0.000271090 0.000255959 + 11 H : -0.000089722 0.000012336 0.000004397 + 12 H : -0.000129722 0.000030542 0.000026896 + 13 H : -0.000103185 0.000004395 -0.000062821 + 14 H : -0.000053626 0.000037036 -0.000087258 + 15 H : -0.000029072 -0.000144358 -0.000055953 + 16 H : 0.000010353 -0.000150873 -0.000044382 + 17 H : 0.000086821 0.000013521 -0.000065539 + 18 H : 0.000113830 -0.000030556 -0.000019386 + 19 H : 0.000082478 -0.000007961 0.000033879 + 20 H : 0.000117552 0.000003677 0.000066374 + 21 H : 0.000020055 0.000134549 0.000060382 + 22 H : 0.000011107 0.000045055 0.000115697 + 23 H : -0.000035693 0.000033787 0.000110989 + 24 H : -0.000012615 0.000123575 0.000070081 + +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 ... 0.0014686467 +RMS gradient ... 0.0001730817 +MAX gradient ... 0.0005112440 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000002457 -0.000521679 -0.000084099 + 2 C : 0.000421101 0.000472746 -0.000125277 + 3 C : -0.000912049 -0.000653216 -0.001079855 + 4 C : 0.001169883 -0.000076995 -0.000038268 + 5 C : -0.001064801 0.000377211 -0.000403781 + 6 C : 0.001103265 -0.000872902 -0.000709923 + 7 C : 0.000070769 0.000474363 -0.000165673 + 8 C : -0.000078923 -0.000434690 -0.000040963 + 9 C : 0.000109004 0.000476944 0.000152528 + 10 C : -0.001442925 0.000940081 0.001157178 + 11 H : -0.000017604 0.000016566 0.000091309 + 12 H : -0.000198894 0.000136670 0.000177126 + 13 H : -0.000206765 0.000122306 -0.000165855 + 14 H : 0.000362306 -0.000168381 0.000222636 + 15 H : -0.000136252 -0.000156268 0.000203368 + 16 H : -0.000020648 -0.000405568 0.000199034 + 17 H : -0.000251296 -0.000134128 0.000134073 + 18 H : 0.000201205 0.000062944 -0.000117589 + 19 H : 0.000006322 0.000055635 0.000095112 + 20 H : 0.000186803 0.000116876 0.000195420 + 21 H : 0.000219974 -0.000119721 0.000024020 + 22 H : 0.000034288 0.000541467 0.000171260 + 23 H : -0.000057444 -0.000287737 -0.000327525 + 24 H : 0.000500223 0.000037477 0.000435744 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001378376 0.0000547604 0.0001160823 + +Norm of the Cartesian gradient ... 0.0039243363 +RMS gradient ... 0.0004624875 +MAX gradient ... 0.0014429245 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.849 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.047 sec ( 5.5%) +RI-J Coulomb gradient .... 0.189 sec ( 22.3%) +XC gradient .... 0.567 sec ( 66.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630433191 Eh +Current gradient norm .... 0.003924336 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 .... 0.993343843 +Lowest eigenvalues of augmented Hessian: + -0.000132100 0.007636650 0.015428809 0.015806116 0.018173995 +Length of the computed step .... 0.115958689 +The final length of the internal step .... 0.115958689 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0107664940 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0212566485 RMS(Int)= 0.8231461271 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000066938 +Previously predicted energy change .... -0.000196384 +Actually observed energy change .... -0.000254303 +Ratio of predicted to observed change .... 1.294924972 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002543032 0.0000050000 NO + RMS gradient 0.0002871818 0.0001000000 NO + MAX gradient 0.0012115386 0.0003000000 NO + RMS step 0.0107664940 0.0020000000 NO + MAX step 0.0310026422 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.36 + Max(Dihed) 1.78 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) 1.3440 0.000139 -0.0003 1.3437 + 2. B(C 2,C 1) 1.5070 0.000019 -0.0003 1.5067 + 3. B(C 3,C 2) 1.5163 0.000344 -0.0010 1.5153 + 4. B(C 4,C 3) 1.3469 -0.000604 0.0002 1.3471 + 5. B(C 5,C 4) 1.5146 0.000355 -0.0010 1.5136 + 6. B(C 6,C 5) 1.5077 0.000294 -0.0007 1.5071 + 7. B(C 7,C 6) 1.3440 0.000187 -0.0003 1.3437 + 8. B(C 8,C 5) 1.5532 0.001212 -0.0020 1.5512 + 9. B(C 9,C 8) 1.5508 0.001040 -0.0014 1.5494 + 10. B(C 9,C 2) 1.5489 0.001198 -0.0026 1.5463 + 11. B(H 10,C 0) 1.1010 -0.000005 -0.0000 1.1010 + 12. B(H 11,C 0) 1.1016 0.000165 -0.0005 1.1012 + 13. B(H 12,C 1) 1.1064 0.000162 -0.0003 1.1061 + 14. B(H 13,C 2) 1.1207 -0.000108 0.0005 1.1212 + 15. B(H 14,C 3) 1.1024 0.000155 -0.0003 1.1022 + 16. B(H 15,C 4) 1.1028 0.000352 -0.0006 1.1022 + 17. B(H 16,C 5) 1.1206 -0.000197 0.0007 1.1212 + 18. B(H 17,C 6) 1.1064 0.000133 -0.0003 1.1062 + 19. B(H 18,C 7) 1.1010 0.000001 -0.0001 1.1009 + 20. B(H 19,C 7) 1.1016 0.000139 -0.0004 1.1012 + 21. B(H 20,C 8) 1.1094 -0.000016 -0.0000 1.1094 + 22. B(H 21,C 8) 1.1090 -0.000044 0.0001 1.1092 + 23. B(H 22,C 9) 1.1091 -0.000071 0.0003 1.1094 + 24. B(H 23,C 9) 1.1090 -0.000081 0.0003 1.1092 + 25. A(C 1,C 0,H 10) 120.95 -0.000045 -0.04 120.90 + 26. A(H 10,C 0,H 11) 116.52 -0.000234 0.20 116.72 + 27. A(C 1,C 0,H 11) 122.53 0.000279 -0.16 122.37 + 28. A(C 0,C 1,H 12) 118.36 -0.000333 0.21 118.57 + 29. A(C 2,C 1,H 12) 114.41 0.000043 -0.17 114.24 + 30. A(C 0,C 1,C 2) 127.22 0.000289 -0.03 127.19 + 31. A(C 9,C 2,H 13) 106.91 -0.000198 -0.08 106.82 + 32. A(C 3,C 2,C 9) 108.42 -0.000027 0.33 108.76 + 33. A(C 1,C 2,H 13) 106.64 0.000215 -0.09 106.55 + 34. A(C 3,C 2,H 13) 106.69 -0.000119 -0.09 106.59 + 35. A(C 1,C 2,C 9) 115.14 0.000042 -0.06 115.07 + 36. A(C 1,C 2,C 3) 112.55 0.000063 -0.03 112.52 + 37. A(C 4,C 3,H 14) 121.67 -0.000195 0.06 121.73 + 38. A(C 2,C 3,C 4) 118.67 0.000395 0.07 118.74 + 39. A(C 2,C 3,H 14) 119.61 -0.000205 -0.11 119.51 + 40. A(C 5,C 4,H 15) 119.78 0.000028 -0.22 119.57 + 41. A(C 3,C 4,H 15) 121.57 -0.000247 0.07 121.65 + 42. A(C 3,C 4,C 5) 118.64 0.000219 0.15 118.79 + 43. A(C 4,C 5,C 8) 110.72 -0.000255 0.16 110.88 + 44. A(C 8,C 5,H 16) 106.00 -0.000085 -0.10 105.90 + 45. A(C 6,C 5,H 16) 105.77 0.000015 0.04 105.81 + 46. A(C 4,C 5,H 16) 105.37 -0.000093 0.12 105.49 + 47. A(C 4,C 5,C 6) 113.08 0.000276 -0.12 112.96 + 48. A(C 6,C 5,C 8) 115.04 0.000112 -0.10 114.94 + 49. A(C 7,C 6,H 17) 118.29 -0.000290 0.18 118.47 + 50. A(C 5,C 6,H 17) 114.22 -0.000068 -0.13 114.09 + 51. A(C 5,C 6,C 7) 127.49 0.000359 -0.05 127.44 + 52. A(C 6,C 7,H 19) 122.62 0.000275 -0.15 122.47 + 53. A(C 6,C 7,H 18) 120.90 -0.000022 -0.06 120.84 + 54. A(H 18,C 7,H 19) 116.48 -0.000253 0.21 116.69 + 55. A(C 5,C 8,C 9) 113.99 0.000193 0.02 114.02 + 56. A(H 20,C 8,H 21) 105.98 -0.000283 0.18 106.16 + 57. A(C 9,C 8,H 21) 109.22 0.000001 -0.10 109.12 + 58. A(C 5,C 8,H 21) 108.37 0.000107 -0.03 108.35 + 59. A(C 9,C 8,H 20) 110.77 0.000115 -0.17 110.60 + 60. A(C 5,C 8,H 20) 108.17 -0.000167 0.10 108.27 + 61. A(C 2,C 9,C 8) 113.13 -0.000472 0.36 113.49 + 62. A(H 22,C 9,H 23) 106.68 0.000002 -0.28 106.41 + 63. A(C 8,C 9,H 23) 110.23 -0.000629 -0.06 110.17 + 64. A(C 2,C 9,H 23) 109.82 0.000917 -0.24 109.57 + 65. A(C 8,C 9,H 22) 109.69 0.000204 0.00 109.70 + 66. A(C 2,C 9,H 22) 107.03 0.000025 0.20 107.23 + 67. D(H 12,C 1,C 0,H 10) -0.34 -0.000024 0.07 -0.28 + 68. D(C 2,C 1,C 0,H 11) 0.64 0.000079 -0.15 0.49 + 69. D(C 2,C 1,C 0,H 10) -179.62 0.000063 -0.14 -179.77 + 70. D(H 12,C 1,C 0,H 11) 179.92 -0.000008 0.06 179.98 + 71. D(C 3,C 2,C 1,C 0) 123.17 -0.000233 1.78 124.95 + 72. D(C 9,C 2,C 1,C 0) -1.78 -0.000285 1.39 -0.39 + 73. D(H 13,C 2,C 1,C 0) -120.17 -0.000210 1.59 -118.58 + 74. D(C 9,C 2,C 1,H 12) 178.92 -0.000199 1.18 180.09 + 75. D(C 3,C 2,C 1,H 12) -56.13 -0.000147 1.56 -54.57 + 76. D(H 14,C 3,C 2,C 9) 130.06 -0.000220 1.33 131.39 + 77. D(H 14,C 3,C 2,C 1) 1.52 -0.000302 1.17 2.68 + 78. D(C 4,C 3,C 2,C 1) -175.88 -0.000179 0.39 -175.49 + 79. D(C 4,C 3,C 2,C 9) -47.34 -0.000097 0.55 -46.78 + 80. D(C 4,C 3,C 2,H 13) 67.49 -0.000400 0.59 68.07 + 81. D(C 5,C 4,C 3,C 2) -2.15 -0.000146 0.26 -1.89 + 82. D(H 15,C 4,C 3,H 14) 0.32 -0.000055 0.01 0.33 + 83. D(H 15,C 4,C 3,C 2) 177.66 -0.000180 0.78 178.44 + 84. D(C 5,C 4,C 3,H 14) -179.50 -0.000021 -0.51 -180.01 + 85. D(C 8,C 5,C 4,H 15) -133.53 0.000029 -1.06 -134.59 + 86. D(C 8,C 5,C 4,C 3) 46.28 -0.000005 -0.54 45.75 + 87. D(C 6,C 5,C 4,H 15) -2.77 0.000197 -1.14 -3.91 + 88. D(H 16,C 5,C 4,C 3) -67.89 0.000265 -0.57 -68.46 + 89. D(C 6,C 5,C 4,C 3) 177.05 0.000163 -0.62 176.43 + 90. D(H 17,C 6,C 5,C 8) 178.97 0.000148 -1.12 177.85 + 91. D(H 17,C 6,C 5,C 4) 50.40 0.000153 -1.17 49.23 + 92. D(C 7,C 6,C 5,H 16) 115.10 0.000147 -1.40 113.70 + 93. D(C 7,C 6,C 5,C 8) -1.52 0.000180 -1.24 -2.76 + 94. D(C 7,C 6,C 5,C 4) -130.09 0.000185 -1.29 -131.38 + 95. D(H 19,C 7,C 6,C 5) 0.13 -0.000067 0.17 0.30 + 96. D(H 18,C 7,C 6,H 17) 0.00 0.000016 -0.05 -0.05 + 97. D(H 18,C 7,C 6,C 5) -179.49 -0.000018 0.08 -179.42 + 98. D(H 19,C 7,C 6,H 17) 179.63 -0.000033 0.04 179.67 + 99. D(H 20,C 8,C 5,H 16) -47.62 -0.000170 0.25 -47.38 + 100. D(H 20,C 8,C 5,C 6) 68.86 -0.000146 0.17 69.03 + 101. D(H 20,C 8,C 5,C 4) -161.40 0.000107 0.08 -161.33 + 102. D(C 9,C 8,C 5,H 16) 76.06 -0.000015 0.11 76.17 + 103. D(C 9,C 8,C 5,C 6) -167.45 0.000009 0.03 -167.42 + 104. D(C 9,C 8,C 5,C 4) -37.72 0.000262 -0.06 -37.78 + 105. D(H 22,C 9,C 8,H 21) -11.42 -0.000472 1.35 -10.08 + 106. D(H 22,C 9,C 8,H 20) -127.79 -0.000194 1.28 -126.51 + 107. D(H 22,C 9,C 8,C 5) 109.95 -0.000203 1.26 111.21 + 108. D(C 2,C 9,C 8,H 20) 112.79 -0.000059 0.80 113.59 + 109. D(C 2,C 9,C 8,C 5) -9.47 -0.000068 0.78 -8.69 + 110. D(H 22,C 9,C 2,H 13) 175.38 0.000121 -1.41 173.97 + 111. D(H 22,C 9,C 2,C 3) -69.94 -0.000131 -1.38 -71.33 + 112. D(C 2,C 9,C 8,H 21) -130.84 -0.000337 0.87 -129.98 + 113. D(H 22,C 9,C 2,C 1) 57.13 -0.000036 -1.19 55.94 + 114. D(C 8,C 9,C 2,H 13) -63.69 0.000103 -1.06 -64.75 + 115. D(C 8,C 9,C 2,C 3) 50.99 -0.000149 -1.03 49.96 + 116. D(C 8,C 9,C 2,C 1) 178.07 -0.000054 -0.84 177.22 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.515 %) +Internal coordinates : 0.000 s ( 0.618 %) +B/P matrices and projection : 0.001 s (17.877 %) +Hessian update/contruction : 0.000 s ( 4.036 %) +Making the step : 0.001 s (13.447 %) +Converting the step to Cartesian: 0.000 s ( 1.322 %) +Storing new data : 0.000 s ( 0.343 %) +Checking convergence : 0.000 s ( 0.447 %) +Final printing : 0.004 s (61.377 %) +Total time : 0.006 s + +Time for energy+gradient : 5.319 s +Time for complete geometry iter : 5.968 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.703782 0.670971 0.046500 + C -2.776293 0.193018 -0.800240 + C -1.283442 0.170670 -0.597646 + C -0.698712 -1.219703 -0.742620 + C 0.613280 -1.399429 -0.495397 + C 1.456481 -0.198019 -0.125703 + C 2.881582 -0.559348 0.205657 + C 3.595389 -0.169825 1.275364 + C 0.739020 0.675274 0.936862 + C -0.793928 0.778936 0.736995 + H -4.774510 0.631329 -0.206605 + H -3.440554 1.121475 1.016221 + H -3.111213 -0.246910 -1.758185 + H -0.840381 0.791802 -1.419256 + H -1.357496 -2.059980 -1.015922 + H 1.083302 -2.394180 -0.561498 + H 1.508237 0.428561 -1.054076 + H 3.367375 -1.212988 -0.542928 + H 4.639539 -0.493657 1.405432 + H 3.179345 0.484312 2.057450 + H 1.202690 1.683082 0.929307 + H 0.946786 0.247275 1.938808 + H -1.314943 0.239589 1.554598 + H -1.117772 1.837741 0.803846 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.999133 1.267952 0.087872 + 1 C 6.0000 0 12.011 -5.246434 0.364751 -1.512234 + 2 C 6.0000 0 12.011 -2.425354 0.322519 -1.129387 + 3 C 6.0000 0 12.011 -1.320375 -2.304904 -1.403349 + 4 C 6.0000 0 12.011 1.158931 -2.644537 -0.936164 + 5 C 6.0000 0 12.011 2.752350 -0.374201 -0.237544 + 6 C 6.0000 0 12.011 5.445400 -1.057015 0.388636 + 7 C 6.0000 0 12.011 6.794300 -0.320923 2.410088 + 8 C 6.0000 0 12.011 1.396546 1.276082 1.770413 + 9 C 6.0000 0 12.011 -1.500306 1.471975 1.392720 + 10 H 1.0000 0 1.008 -9.022517 1.193039 -0.390428 + 11 H 1.0000 0 1.008 -6.501704 2.119280 1.920380 + 12 H 1.0000 0 1.008 -5.879340 -0.466593 -3.322487 + 13 H 1.0000 0 1.008 -1.588091 1.496289 -2.682005 + 14 H 1.0000 0 1.008 -2.565295 -3.892798 -1.919815 + 15 H 1.0000 0 1.008 2.047144 -4.524345 -1.061078 + 16 H 1.0000 0 1.008 2.850155 0.809864 -1.991915 + 17 H 1.0000 0 1.008 6.363416 -2.292215 -1.025986 + 18 H 1.0000 0 1.008 8.767457 -0.932876 2.655882 + 19 H 1.0000 0 1.008 6.008091 0.915217 3.888017 + 20 H 1.0000 0 1.008 2.272755 3.180564 1.756135 + 21 H 1.0000 0 1.008 1.789165 0.467283 3.663816 + 22 H 1.0000 0 1.008 -2.484882 0.452758 2.937764 + 23 H 1.0000 0 1.008 -2.112282 3.472828 1.519048 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343742096401 0.00000000 0.00000000 + C 2 1 0 1.506701382099 127.18780977 0.00000000 + C 3 2 1 1.515275951451 112.52508583 124.94056501 + C 4 3 2 1.347124542453 118.73015384 184.51907006 + C 5 4 3 1.513620902634 118.78180401 358.10637429 + C 6 5 4 1.507073364587 112.96539236 176.42836310 + C 7 6 5 1.343696823052 127.43536053 228.62019161 + C 6 5 4 1.551268422708 110.88458055 45.74268995 + C 3 2 1 1.546246585738 115.08092525 359.61387692 + H 1 2 3 1.100951318306 120.90435689 180.23135921 + H 1 2 3 1.101181980696 122.37319053 0.48795306 + H 2 1 3 1.106058764108 118.56934807 179.49250555 + H 3 2 1 1.121227449525 106.54548476 241.42016266 + H 4 3 2 1.102159810786 119.51282665 2.68057711 + H 5 4 3 1.102188721750 121.64982756 178.44531293 + H 6 5 4 1.121230700185 105.48849819 291.54162197 + H 7 6 5 1.106173567531 114.08908973 49.22928592 + H 8 7 6 1.100923943004 120.83824442 180.58564698 + H 8 7 6 1.101202617581 122.47230363 0.30285467 + H 9 6 5 1.109380285249 108.26683576 198.67811220 + H 9 6 5 1.109164018216 108.35412221 83.94426323 + H 10 3 2 1.109425560015 107.22882119 55.93467917 + H 10 3 2 1.109239795356 109.57795673 300.83243919 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539304556820 0.00000000 0.00000000 + C 2 1 0 2.847252977769 127.18780977 0.00000000 + C 3 2 1 2.863456565560 112.52508583 124.94056501 + C 4 3 2 2.545696453520 118.73015384 184.51907006 + C 5 4 3 2.860328976556 118.78180401 358.10637429 + C 6 5 4 2.847955922797 112.96539236 176.42836310 + C 7 6 5 2.539219002589 127.43536053 228.62019161 + C 6 5 4 2.931472479119 110.88458055 45.74268995 + C 3 2 1 2.921982582556 115.08092525 359.61387692 + H 1 2 3 2.080496478379 120.90435689 180.23135921 + H 1 2 3 2.080932367124 122.37319053 0.48795306 + H 2 1 3 2.090148152187 118.56934807 179.49250555 + H 3 2 1 2.118812813436 106.54548476 241.42016266 + H 4 3 2 2.082780198200 119.51282665 2.68057711 + H 5 4 3 2.082834832004 121.64982756 178.44531293 + H 6 5 4 2.118818956295 105.48849819 291.54162197 + H 7 6 5 2.090365099216 114.08908973 49.22928592 + H 8 7 6 2.080444746554 120.83824442 180.58564698 + H 8 7 6 2.080971365185 122.47230363 0.30285467 + H 9 6 5 2.096424917491 108.26683576 198.67811220 + H 9 6 5 2.096016232027 108.35412221 83.94426323 + H 10 3 2 2.096510474400 107.22882119 55.93467917 + H 10 3 2 2.096159430071 109.57795673 300.83243919 + + + + ************************************************************ + * 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 ... 4734 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11877 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.637669046187 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.402e-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 ... 104602 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6055667010237471 0.00e+00 3.10e-04 1.89e-03 7.56e-03 0.700 0.1 + 2 -388.6057183424583741 -1.52e-04 2.89e-04 1.87e-03 5.99e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6058388179254166 -1.20e-04 2.26e-04 1.50e-03 4.43e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6059252368498278 -8.64e-05 5.59e-04 3.73e-03 3.19e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -388.6061282294396619 -2.03e-04 4.01e-05 1.93e-04 8.28e-05 0.2 + 6 -388.6061285343154736 -3.05e-07 1.28e-05 9.22e-05 1.38e-05 0.1 + 7 -388.6061285139161896 2.04e-08 7.71e-06 6.83e-05 2.92e-05 0.1 + 8 -388.6061285460107797 -3.21e-08 7.46e-06 4.69e-05 1.51e-05 0.1 + 9 -388.6061285425516303 3.46e-09 4.92e-06 3.17e-05 2.01e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60612855161418 Eh -10574.51036 eV + +Components: +Nuclear Repulsion : 498.63766904618655 Eh 13568.62079 eV +Electronic Energy : -887.24379759780072 Eh -24143.13115 eV +One Electron Energy: -1511.40077272857729 Eh -41127.30590 eV +Two Electron Energy: 624.15697513077657 Eh 16984.17475 eV + +Virial components: +Potential Energy : -772.48809067319553 Eh -21020.46961 eV +Kinetic Energy : 383.88196212158130 Eh 10445.95925 eV +Virial Ratio : 2.01230629958210 + +DFT components: +N(Alpha) : 37.000058854395 electrons +N(Beta) : 37.000058854395 electrons +N(Total) : 74.000117708789 electrons +E(X) : -56.310864266392 Eh +E(C) : -2.428394709721 Eh +E(XC) : -58.739258976113 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4591e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1747e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9157e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1929e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0109e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0131e-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: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024394097 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630522649026 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000509286 0.000133252 0.000054984 + 2 C : -0.000437014 0.000049471 -0.000191372 + 3 C : -0.000187041 0.000050627 -0.000164396 + 4 C : -0.000107257 -0.000391595 -0.000255281 + 5 C : 0.000087346 -0.000424445 -0.000219265 + 6 C : 0.000237787 -0.000008241 -0.000094613 + 7 C : 0.000472718 -0.000080449 -0.000025770 + 8 C : 0.000477907 0.000018000 0.000218928 + 9 C : 0.000102033 0.000276259 0.000269645 + 10 C : -0.000125313 0.000272308 0.000254199 + 11 H : -0.000089737 0.000012423 0.000004763 + 12 H : -0.000129237 0.000031132 0.000026716 + 13 H : -0.000103503 0.000002885 -0.000061399 + 14 H : -0.000053962 0.000036774 -0.000087428 + 15 H : -0.000029186 -0.000143163 -0.000057081 + 16 H : 0.000011302 -0.000149499 -0.000045937 + 17 H : 0.000087038 0.000014064 -0.000065233 + 18 H : 0.000113382 -0.000031289 -0.000018413 + 19 H : 0.000082530 -0.000007910 0.000034175 + 20 H : 0.000117292 0.000004140 0.000066106 + 21 H : 0.000020057 0.000133676 0.000060936 + 22 H : 0.000010978 0.000043804 0.000115790 + 23 H : -0.000036161 0.000034040 0.000110989 + 24 H : -0.000012673 0.000123735 0.000068956 + +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 ... 0.0014677918 +RMS gradient ... 0.0001729809 +MAX gradient ... 0.0005092856 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000084818 -0.000284377 0.000261087 + 2 C : 0.000125367 0.000397260 0.000036187 + 3 C : -0.001027114 -0.000606090 -0.000411757 + 4 C : 0.000518504 0.000047969 0.000133623 + 5 C : -0.000402665 0.000176680 -0.000137582 + 6 C : 0.000868608 -0.001317349 -0.000295907 + 7 C : 0.000043106 0.000415702 0.000278474 + 8 C : -0.000199083 -0.000109989 0.000108453 + 9 C : 0.000330941 0.000355845 -0.000169342 + 10 C : -0.000462002 -0.000185293 -0.000074149 + 11 H : 0.000015145 -0.000078533 -0.000083592 + 12 H : 0.000051613 0.000019854 -0.000101156 + 13 H : 0.000173377 0.000113605 -0.000051134 + 14 H : 0.000377011 0.000009759 0.000192075 + 15 H : -0.000138105 0.000151772 0.000059246 + 16 H : 0.000074190 0.000121427 0.000048105 + 17 H : -0.000253983 0.000246047 0.000119971 + 18 H : -0.000176988 0.000113646 -0.000147902 + 19 H : -0.000005255 -0.000068431 -0.000090046 + 20 H : 0.000000382 -0.000011223 -0.000091644 + 21 H : -0.000053488 0.000060781 -0.000175174 + 22 H : -0.000192655 0.000344198 0.000235187 + 23 H : -0.000146240 0.000011015 -0.000011145 + 24 H : 0.000394515 0.000075724 0.000368123 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001994868 -0.0000089771 0.0000731900 + +Norm of the Cartesian gradient ... 0.0026360184 +RMS gradient ... 0.0003106577 +MAX gradient ... 0.0013173486 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.763 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.028 sec ( 3.7%) +RI-J Coulomb gradient .... 0.146 sec ( 19.2%) +XC gradient .... 0.553 sec ( 72.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630522649 Eh +Current gradient norm .... 0.002636018 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 .... 0.995598007 +Lowest eigenvalues of augmented Hessian: + -0.000061216 0.004818278 0.015422539 0.015888887 0.018897837 +Length of the computed step .... 0.094140651 +The final length of the internal step .... 0.094140651 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0087407401 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0173986041 RMS(Int)= 0.0087393934 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000030879 +Previously predicted energy change .... -0.000066938 +Actually observed energy change .... -0.000089458 +Ratio of predicted to observed change .... 1.336436015 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000894582 0.0000050000 NO + RMS gradient 0.0001696309 0.0001000000 NO + MAX gradient 0.0006585359 0.0003000000 NO + RMS step 0.0087407401 0.0020000000 NO + MAX step 0.0288878324 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.25 + Max(Dihed) 1.66 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 -0.000179 -0.0000 1.3437 + 2. B(C 2,C 1) 1.5067 -0.000452 0.0005 1.5072 + 3. B(C 3,C 2) 1.5153 -0.000120 -0.0003 1.5150 + 4. B(C 4,C 3) 1.3471 -0.000202 0.0003 1.3474 + 5. B(C 5,C 4) 1.5136 -0.000155 -0.0002 1.5134 + 6. B(C 6,C 5) 1.5071 -0.000388 0.0002 1.5073 + 7. B(C 7,C 6) 1.3437 -0.000222 0.0000 1.3437 + 8. B(C 8,C 5) 1.5513 0.000380 -0.0017 1.5496 + 9. B(C 9,C 8) 1.5494 0.000169 -0.0010 1.5484 + 10. B(C 9,C 2) 1.5462 0.000148 -0.0013 1.5449 + 11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009 + 12. B(H 11,C 0) 1.1012 -0.000069 -0.0001 1.1011 + 13. B(H 12,C 1) 1.1061 -0.000053 -0.0001 1.1060 + 14. B(H 13,C 2) 1.1212 0.000013 0.0002 1.1214 + 15. B(H 14,C 3) 1.1022 -0.000047 -0.0001 1.1021 + 16. B(H 15,C 4) 1.1022 -0.000080 -0.0002 1.1020 + 17. B(H 16,C 5) 1.1212 0.000026 0.0003 1.1215 + 18. B(H 17,C 6) 1.1062 -0.000045 -0.0001 1.1061 + 19. B(H 18,C 7) 1.1009 0.000004 -0.0000 1.1009 + 20. B(H 19,C 7) 1.1012 -0.000072 -0.0001 1.1011 + 21. B(H 20,C 8) 1.1094 0.000036 -0.0001 1.1093 + 22. B(H 21,C 8) 1.1092 0.000042 0.0000 1.1092 + 23. B(H 22,C 9) 1.1094 0.000053 0.0001 1.1095 + 24. B(H 23,C 9) 1.1092 -0.000019 0.0001 1.1094 + 25. A(C 1,C 0,H 10) 120.90 -0.000107 0.00 120.91 + 26. A(H 10,C 0,H 11) 116.72 0.000122 0.06 116.79 + 27. A(C 1,C 0,H 11) 122.37 -0.000016 -0.07 122.31 + 28. A(C 0,C 1,H 12) 118.57 0.000139 0.06 118.63 + 29. A(C 2,C 1,H 12) 114.24 -0.000184 -0.04 114.20 + 30. A(C 0,C 1,C 2) 127.19 0.000045 -0.03 127.16 + 31. A(C 9,C 2,H 13) 106.83 -0.000290 0.09 106.92 + 32. A(C 3,C 2,C 9) 108.75 0.000014 0.21 108.96 + 33. A(C 1,C 2,H 13) 106.55 0.000236 -0.15 106.40 + 34. A(C 3,C 2,H 13) 106.60 -0.000050 -0.02 106.58 + 35. A(C 1,C 2,C 9) 115.08 0.000048 -0.09 114.99 + 36. A(C 1,C 2,C 3) 112.53 0.000020 -0.04 112.48 + 37. A(C 4,C 3,H 14) 121.73 0.000127 -0.00 121.73 + 38. A(C 2,C 3,C 4) 118.73 0.000163 -0.00 118.73 + 39. A(C 2,C 3,H 14) 119.51 -0.000291 0.02 119.53 + 40. A(C 5,C 4,H 15) 119.57 -0.000154 -0.06 119.51 + 41. A(C 3,C 4,H 15) 121.65 0.000107 0.01 121.66 + 42. A(C 3,C 4,C 5) 118.78 0.000047 0.05 118.83 + 43. A(C 4,C 5,C 8) 110.88 -0.000017 0.04 110.92 + 44. A(C 8,C 5,H 16) 105.90 -0.000328 0.13 106.03 + 45. A(C 6,C 5,H 16) 105.81 0.000166 -0.03 105.78 + 46. A(C 4,C 5,H 16) 105.49 -0.000001 0.08 105.57 + 47. A(C 4,C 5,C 6) 112.97 0.000156 -0.13 112.84 + 48. A(C 6,C 5,C 8) 114.94 -0.000003 -0.08 114.87 + 49. A(C 7,C 6,H 17) 118.47 0.000144 0.05 118.52 + 50. A(C 5,C 6,H 17) 114.09 -0.000334 0.01 114.10 + 51. A(C 5,C 6,C 7) 127.44 0.000190 -0.06 127.37 + 52. A(C 6,C 7,H 19) 122.47 0.000016 -0.07 122.40 + 53. A(C 6,C 7,H 18) 120.84 -0.000125 0.00 120.84 + 54. A(H 18,C 7,H 19) 116.69 0.000109 0.07 116.76 + 55. A(C 5,C 8,C 9) 114.01 0.000011 -0.01 114.00 + 56. A(H 20,C 8,H 21) 106.17 -0.000020 0.11 106.28 + 57. A(C 9,C 8,H 21) 109.13 -0.000265 -0.00 109.13 + 58. A(C 5,C 8,H 21) 108.35 0.000318 -0.15 108.20 + 59. A(C 9,C 8,H 20) 110.60 -0.000009 -0.03 110.57 + 60. A(C 5,C 8,H 20) 108.27 -0.000028 0.09 108.35 + 61. A(C 2,C 9,C 8) 113.47 -0.000089 0.21 113.68 + 62. A(H 22,C 9,H 23) 106.41 -0.000099 -0.08 106.33 + 63. A(C 8,C 9,H 23) 110.18 -0.000618 0.13 110.31 + 64. A(C 2,C 9,H 23) 109.58 0.000659 -0.25 109.33 + 65. A(C 8,C 9,H 22) 109.70 0.000086 -0.08 109.62 + 66. A(C 2,C 9,H 22) 107.23 0.000081 0.04 107.27 + 67. D(H 12,C 1,C 0,H 10) -0.28 -0.000017 0.07 -0.21 + 68. D(C 2,C 1,C 0,H 11) 0.49 0.000107 -0.26 0.22 + 69. D(C 2,C 1,C 0,H 10) -179.77 0.000074 -0.20 -179.97 + 70. D(H 12,C 1,C 0,H 11) 179.98 0.000016 0.01 179.99 + 71. D(C 3,C 2,C 1,C 0) 124.94 -0.000176 1.66 126.60 + 72. D(C 9,C 2,C 1,C 0) -0.39 -0.000253 1.47 1.08 + 73. D(H 13,C 2,C 1,C 0) -118.58 -0.000081 1.51 -117.07 + 74. D(C 9,C 2,C 1,H 12) -179.90 -0.000166 1.20 -178.69 + 75. D(C 3,C 2,C 1,H 12) -54.57 -0.000090 1.39 -53.18 + 76. D(H 14,C 3,C 2,C 9) 131.39 -0.000016 0.74 132.13 + 77. D(H 14,C 3,C 2,C 1) 2.68 -0.000107 0.72 3.40 + 78. D(C 4,C 3,C 2,C 1) -175.48 -0.000071 0.24 -175.24 + 79. D(C 4,C 3,C 2,C 9) -46.77 0.000020 0.25 -46.52 + 80. D(C 4,C 3,C 2,H 13) 68.07 -0.000336 0.46 68.53 + 81. D(C 5,C 4,C 3,C 2) -1.89 -0.000042 0.22 -1.67 + 82. D(H 15,C 4,C 3,H 14) 0.33 -0.000012 -0.05 0.28 + 83. D(H 15,C 4,C 3,C 2) 178.45 -0.000057 0.45 178.89 + 84. D(C 5,C 4,C 3,H 14) 179.99 0.000003 -0.27 179.72 + 85. D(C 8,C 5,C 4,H 15) -134.59 -0.000078 -0.40 -134.99 + 86. D(C 8,C 5,C 4,C 3) 45.74 -0.000093 -0.19 45.55 + 87. D(C 6,C 5,C 4,H 15) -3.90 0.000039 -0.57 -4.48 + 88. D(H 16,C 5,C 4,C 3) -68.46 0.000299 -0.41 -68.87 + 89. D(C 6,C 5,C 4,C 3) 176.43 0.000023 -0.36 176.07 + 90. D(H 17,C 6,C 5,C 8) 177.84 0.000166 -1.03 176.82 + 91. D(H 17,C 6,C 5,C 4) 49.23 0.000047 -0.91 48.32 + 92. D(C 7,C 6,C 5,H 16) 113.70 -0.000072 -1.03 112.67 + 93. D(C 7,C 6,C 5,C 8) -2.76 0.000224 -1.13 -3.90 + 94. D(C 7,C 6,C 5,C 4) -131.38 0.000105 -1.01 -132.39 + 95. D(H 19,C 7,C 6,C 5) 0.30 -0.000065 0.16 0.47 + 96. D(H 18,C 7,C 6,H 17) -0.05 0.000019 -0.03 -0.08 + 97. D(H 18,C 7,C 6,C 5) -179.41 -0.000039 0.08 -179.33 + 98. D(H 19,C 7,C 6,H 17) 179.67 -0.000007 0.05 179.72 + 99. D(H 20,C 8,C 5,H 16) -47.38 0.000028 -0.20 -47.57 + 100. D(H 20,C 8,C 5,C 6) 69.03 0.000014 -0.19 68.85 + 101. D(H 20,C 8,C 5,C 4) -161.32 0.000216 -0.39 -161.71 + 102. D(C 9,C 8,C 5,H 16) 76.17 0.000002 -0.18 75.99 + 103. D(C 9,C 8,C 5,C 6) -167.42 -0.000012 -0.17 -167.59 + 104. D(C 9,C 8,C 5,C 4) -37.77 0.000190 -0.37 -38.14 + 105. D(H 22,C 9,C 8,H 21) -10.08 -0.000221 1.15 -8.93 + 106. D(H 22,C 9,C 8,H 20) -126.51 -0.000034 1.03 -125.48 + 107. D(H 22,C 9,C 8,C 5) 111.21 0.000002 0.95 112.16 + 108. D(C 2,C 9,C 8,H 20) 113.59 -0.000140 0.88 114.48 + 109. D(C 2,C 9,C 8,C 5) -8.68 -0.000103 0.80 -7.88 + 110. D(H 22,C 9,C 2,H 13) 173.97 0.000032 -0.95 173.02 + 111. D(H 22,C 9,C 2,C 3) -71.33 -0.000168 -0.82 -72.15 + 112. D(C 2,C 9,C 8,H 21) -129.97 -0.000326 1.00 -128.97 + 113. D(H 22,C 9,C 2,C 1) 55.93 -0.000092 -0.77 55.16 + 114. D(C 8,C 9,C 2,H 13) -64.74 0.000141 -0.88 -65.62 + 115. D(C 8,C 9,C 2,C 3) 49.96 -0.000059 -0.75 49.21 + 116. D(C 8,C 9,C 2,C 1) 177.22 0.000017 -0.70 176.52 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.886 %) +Internal coordinates : 0.000 s ( 1.209 %) +B/P matrices and projection : 0.002 s (44.662 %) +Hessian update/contruction : 0.000 s ( 5.661 %) +Making the step : 0.001 s (14.283 %) +Converting the step to Cartesian: 0.000 s ( 1.612 %) +Storing new data : 0.000 s ( 0.604 %) +Checking convergence : 0.000 s ( 0.443 %) +Final printing : 0.002 s (30.641 %) +Total time : 0.005 s + +Time for energy+gradient : 5.121 s +Time for complete geometry iter : 5.685 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701878 0.682679 0.048024 + C -2.779241 0.183420 -0.791688 + C -1.284814 0.166726 -0.596665 + C -0.696093 -1.220880 -0.748984 + C 0.617027 -1.397675 -0.504231 + C 1.456764 -0.197104 -0.124850 + C 2.880585 -0.561291 0.209953 + C 3.595431 -0.162531 1.275561 + C 0.737235 0.667121 0.941326 + C -0.793443 0.776802 0.734860 + H -4.773821 0.639524 -0.199170 + H -3.432152 1.153668 1.006014 + H -3.118141 -0.276903 -1.738474 + H -0.851025 0.790739 -1.421315 + H -1.350890 -2.060552 -1.033180 + H 1.091689 -2.389109 -0.582577 + H 1.513077 0.435179 -1.049398 + H 3.363865 -1.223723 -0.532389 + H 4.638622 -0.487901 1.409151 + H 3.179655 0.499904 2.050645 + H 1.202889 1.673968 0.947031 + H 0.938760 0.225717 1.938734 + H -1.319141 0.245294 1.554685 + H -1.114961 1.836925 0.793901 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.995536 1.290076 0.090752 + 1 C 6.0000 0 12.011 -5.252004 0.346614 -1.496073 + 2 C 6.0000 0 12.011 -2.427947 0.315067 -1.127534 + 3 C 6.0000 0 12.011 -1.315426 -2.307129 -1.415375 + 4 C 6.0000 0 12.011 1.166013 -2.641224 -0.952859 + 5 C 6.0000 0 12.011 2.752886 -0.372473 -0.235932 + 6 C 6.0000 0 12.011 5.443517 -1.060686 0.396755 + 7 C 6.0000 0 12.011 6.794380 -0.307139 2.410460 + 8 C 6.0000 0 12.011 1.393172 1.260676 1.778849 + 9 C 6.0000 0 12.011 -1.499391 1.467943 1.388684 + 10 H 1.0000 0 1.008 -9.021215 1.208525 -0.376376 + 11 H 1.0000 0 1.008 -6.485827 2.180117 1.901091 + 12 H 1.0000 0 1.008 -5.892433 -0.523270 -3.285240 + 13 H 1.0000 0 1.008 -1.608203 1.494281 -2.685895 + 14 H 1.0000 0 1.008 -2.552812 -3.893878 -1.952428 + 15 H 1.0000 0 1.008 2.062993 -4.514761 -1.100912 + 16 H 1.0000 0 1.008 2.859302 0.822369 -1.983075 + 17 H 1.0000 0 1.008 6.356784 -2.312501 -1.006069 + 18 H 1.0000 0 1.008 8.765725 -0.921999 2.662910 + 19 H 1.0000 0 1.008 6.008677 0.944681 3.875158 + 20 H 1.0000 0 1.008 2.273131 3.163340 1.789629 + 21 H 1.0000 0 1.008 1.773998 0.426543 3.663676 + 22 H 1.0000 0 1.008 -2.492815 0.463538 2.937928 + 23 H 1.0000 0 1.008 -2.106970 3.471286 1.500255 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343739033615 0.00000000 0.00000000 + C 2 1 0 1.507190568272 127.16125112 0.00000000 + C 3 2 1 1.515006536950 112.48475470 126.58979371 + C 4 3 2 1.347385267552 118.72638391 184.76281674 + C 5 4 3 1.513426316764 118.82881950 358.33052943 + C 6 5 4 1.507312345516 112.83862766 176.06687271 + C 7 6 5 1.343701394282 127.37127478 227.60672147 + C 6 5 4 1.549625738567 110.93132412 45.55317704 + C 3 2 1 1.544861573808 114.99418984 1.08689791 + H 1 2 3 1.100921617652 120.90854883 180.02604808 + H 1 2 3 1.101058073352 122.30588254 0.22213649 + H 2 1 3 1.105963211652 118.63377952 179.76556445 + H 3 2 1 1.121433193813 106.39319348 242.93239190 + H 4 3 2 1.102077149415 119.52967520 3.40427020 + H 5 4 3 1.101990069359 121.66236107 178.88851611 + H 6 5 4 1.121490910268 105.57185766 291.13136608 + H 7 6 5 1.106095641789 114.10124678 48.32186539 + H 8 7 6 1.100890197290 120.83983536 180.66645604 + H 8 7 6 1.101111087394 122.40375759 0.46662044 + H 9 6 5 1.109327054048 108.34934730 198.29078187 + H 9 6 5 1.109176120896 108.20326104 83.45957601 + H 10 3 2 1.109491383772 107.27692829 55.16406715 + H 10 3 2 1.109378680929 109.33323543 300.25740016 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539298768992 0.00000000 0.00000000 + C 2 1 0 2.848177405663 127.16125112 0.00000000 + C 3 2 1 2.862947445935 112.48475470 126.58979371 + C 4 3 2 2.546189152553 118.72638391 184.76281674 + C 5 4 3 2.859961262553 118.82881950 358.33052943 + C 6 5 4 2.848407531303 112.83862766 176.06687271 + C 7 6 5 2.539227640961 127.37127478 227.60672147 + C 6 5 4 2.928368255967 110.93132412 45.55317704 + C 3 2 1 2.919365289316 114.99418984 1.08689791 + H 1 2 3 2.080440352275 120.90854883 180.02604808 + H 1 2 3 2.080698216179 122.30588254 0.22213649 + H 2 1 3 2.089967584215 118.63377952 179.76556445 + H 3 2 1 2.119201613794 106.39319348 242.93239190 + H 4 3 2 2.082623990848 119.52967520 3.40427020 + H 5 4 3 2.082459433389 121.66236107 178.88851611 + H 6 5 4 2.119310682089 105.57185766 291.13136608 + H 7 6 5 2.090217840904 114.10124678 48.32186539 + H 8 7 6 2.080380976397 120.83983536 180.66645604 + H 8 7 6 2.080798398199 122.40375759 0.46662044 + H 9 6 5 2.096324325101 108.34934730 198.29078187 + H 9 6 5 2.096039102778 108.20326104 83.45957601 + H 10 3 2 2.096634863274 107.27692829 55.16406715 + H 10 3 2 2.096421885766 109.33323543 300.25740016 + + + + ************************************************************ + * 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 ... 4734 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11880 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.690683066488 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.352e-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 ... 104611 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6057568016268533 0.00e+00 2.49e-04 1.80e-03 7.66e-03 0.700 0.2 + 2 -388.6058684944961215 -1.12e-04 2.36e-04 1.77e-03 6.06e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6059572555591330 -8.88e-05 1.86e-04 1.41e-03 4.48e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6060208802302895 -6.36e-05 4.60e-04 3.48e-03 3.22e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -388.6061701950413863 -1.49e-04 3.10e-05 1.73e-04 6.80e-05 0.1 + 6 -388.6061703962429874 -2.01e-07 9.41e-06 5.78e-05 1.03e-05 0.1 + 7 -388.6061703831172736 1.31e-08 5.65e-06 5.11e-05 2.65e-05 0.1 + 8 -388.6061704005036290 -1.74e-08 5.67e-06 3.86e-05 1.18e-05 0.1 + 9 -388.6061703975350383 2.97e-09 3.65e-06 2.67e-05 1.54e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60617040298962 Eh -10574.51149 eV + +Components: +Nuclear Repulsion : 498.69068306648842 Eh 13570.06337 eV +Electronic Energy : -887.29685346947804 Eh -24144.57487 eV +One Electron Energy: -1511.50525134893996 Eh -41130.14891 eV +Two Electron Energy: 624.20839787946193 Eh 16985.57404 eV + +Virial components: +Potential Energy : -772.49405810250300 Eh -21020.63199 eV +Kinetic Energy : 383.88788769951339 Eh 10446.12049 eV +Virial Ratio : 2.01229078294642 + +DFT components: +N(Alpha) : 37.000050322390 electrons +N(Beta) : 37.000050322390 electrons +N(Total) : 74.000100644779 electrons +E(X) : -56.312188410646 Eh +E(C) : -2.428536979855 Eh +E(XC) : -58.740725390501 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.9686e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6715e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6530e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2242e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5390e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2160e-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: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024394824 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630565226800 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000507368 0.000135454 0.000055065 + 2 C : -0.000437425 0.000047259 -0.000188925 + 3 C : -0.000187966 0.000049928 -0.000164378 + 4 C : -0.000107804 -0.000390967 -0.000257834 + 5 C : 0.000089262 -0.000422813 -0.000221701 + 6 C : 0.000238232 -0.000007983 -0.000093901 + 7 C : 0.000472014 -0.000080617 -0.000024514 + 8 C : 0.000477176 0.000019818 0.000218517 + 9 C : 0.000102203 0.000273450 0.000271858 + 10 C : -0.000126091 0.000272260 0.000253573 + 11 H : -0.000089666 0.000012678 0.000004874 + 12 H : -0.000128737 0.000031965 0.000026275 + 13 H : -0.000103751 0.000001686 -0.000060296 + 14 H : -0.000054159 0.000036596 -0.000087722 + 15 H : -0.000029304 -0.000142452 -0.000057800 + 16 H : 0.000011972 -0.000148655 -0.000047034 + 17 H : 0.000087122 0.000014580 -0.000065120 + 18 H : 0.000113146 -0.000031634 -0.000017880 + 19 H : 0.000082635 -0.000007722 0.000034225 + 20 H : 0.000117141 0.000004755 0.000065674 + 21 H : 0.000019960 0.000132526 0.000061894 + 22 H : 0.000010778 0.000042347 0.000115947 + 23 H : -0.000036432 0.000033983 0.000110942 + 24 H : -0.000012937 0.000123558 0.000068264 + +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 ... 0.0014665331 +RMS gradient ... 0.0001728326 +MAX gradient ... 0.0005073675 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000047466 -0.000060237 0.000336267 + 2 C : -0.000060747 0.000177979 0.000027762 + 3 C : -0.000481086 -0.000043430 0.000039223 + 4 C : -0.000070229 -0.000034773 0.000233772 + 5 C : 0.000141360 -0.000006045 0.000007009 + 6 C : 0.000233923 -0.000891096 0.000069140 + 7 C : -0.000002723 0.000183475 0.000323369 + 8 C : -0.000113211 0.000077715 0.000169531 + 9 C : 0.000314833 0.000181516 -0.000254105 + 10 C : 0.000157969 -0.000713284 -0.000488627 + 11 H : 0.000024280 -0.000096005 -0.000120536 + 12 H : 0.000151690 -0.000039626 -0.000168261 + 13 H : 0.000257908 0.000082925 -0.000000840 + 14 H : 0.000206138 0.000066889 0.000079084 + 15 H : -0.000081985 0.000220848 -0.000034137 + 16 H : 0.000084642 0.000287908 -0.000036328 + 17 H : -0.000127957 0.000305633 0.000068890 + 18 H : -0.000254377 0.000088008 -0.000113992 + 19 H : -0.000014906 -0.000099903 -0.000135799 + 20 H : -0.000095953 -0.000053725 -0.000174416 + 21 H : -0.000142013 0.000111758 -0.000268437 + 22 H : -0.000248740 0.000138651 0.000177976 + 23 H : -0.000059071 0.000052029 0.000110789 + 24 H : 0.000132789 0.000062788 0.000152666 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002496293 -0.0000425486 0.0000455782 + +Norm of the Cartesian gradient ... 0.0018393441 +RMS gradient ... 0.0002167688 +MAX gradient ... 0.0008910962 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.760 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.034 sec ( 4.5%) +RI-J Coulomb gradient .... 0.172 sec ( 22.7%) +XC gradient .... 0.519 sec ( 68.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630565227 Eh +Current gradient norm .... 0.001839344 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 .... 0.996774262 +Lowest eigenvalues of augmented Hessian: + -0.000035708 0.003317593 0.015456118 0.016056637 0.018435170 +Length of the computed step .... 0.080516002 +The final length of the internal step .... 0.080516002 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0074757231 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0148428455 RMS(Int)= 0.5830940607 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000017970 +Previously predicted energy change .... -0.000030879 +Actually observed energy change .... -0.000042578 +Ratio of predicted to observed change .... 1.378853167 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000425778 0.0000050000 NO + RMS gradient 0.0001542823 0.0001000000 NO + MAX gradient 0.0004867783 0.0003000000 NO + RMS step 0.0074757231 0.0020000000 NO + MAX step 0.0247914165 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.22 + Max(Dihed) 1.42 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3437 -0.000196 0.0001 1.3438 + 2. B(C 2,C 1) 1.5072 -0.000426 0.0008 1.5080 + 3. B(C 3,C 2) 1.5150 -0.000189 0.0001 1.5151 + 4. B(C 4,C 3) 1.3474 0.000089 0.0000 1.3474 + 5. B(C 5,C 4) 1.5134 -0.000311 0.0002 1.5136 + 6. B(C 6,C 5) 1.5073 -0.000487 0.0007 1.5080 + 7. B(C 7,C 6) 1.3437 -0.000254 0.0001 1.3438 + 8. B(C 8,C 5) 1.5496 -0.000203 -0.0009 1.5488 + 9. B(C 9,C 8) 1.5484 -0.000358 -0.0001 1.5483 + 10. B(C 9,C 2) 1.5449 -0.000448 -0.0001 1.5448 + 11. B(H 10,C 0) 1.1009 0.000007 -0.0000 1.1009 + 12. B(H 11,C 0) 1.1011 -0.000126 0.0001 1.1011 + 13. B(H 12,C 1) 1.1060 -0.000113 0.0001 1.1060 + 14. B(H 13,C 2) 1.1214 0.000058 -0.0000 1.1214 + 15. B(H 14,C 3) 1.1021 -0.000109 0.0001 1.1021 + 16. B(H 15,C 4) 1.1020 -0.000219 0.0001 1.1021 + 17. B(H 16,C 5) 1.1215 0.000108 -0.0000 1.1215 + 18. B(H 17,C 6) 1.1061 -0.000087 0.0000 1.1061 + 19. B(H 18,C 7) 1.1009 -0.000001 -0.0000 1.1009 + 20. B(H 19,C 7) 1.1011 -0.000119 0.0001 1.1012 + 21. B(H 20,C 8) 1.1093 0.000042 -0.0001 1.1093 + 22. B(H 21,C 8) 1.1092 0.000057 -0.0000 1.1091 + 23. B(H 22,C 9) 1.1095 0.000082 -0.0001 1.1094 + 24. B(H 23,C 9) 1.1094 0.000031 -0.0000 1.1094 + 25. A(C 1,C 0,H 10) 120.91 -0.000083 0.02 120.93 + 26. A(H 10,C 0,H 11) 116.79 0.000235 -0.02 116.77 + 27. A(C 1,C 0,H 11) 122.31 -0.000152 -0.00 122.30 + 28. A(C 0,C 1,H 12) 118.63 0.000301 -0.02 118.61 + 29. A(C 2,C 1,H 12) 114.20 -0.000176 0.02 114.23 + 30. A(C 0,C 1,C 2) 127.16 -0.000125 -0.00 127.16 + 31. A(C 9,C 2,H 13) 106.92 -0.000176 0.12 107.04 + 32. A(C 3,C 2,C 9) 108.95 0.000012 0.16 109.11 + 33. A(C 1,C 2,H 13) 106.39 0.000126 -0.15 106.25 + 34. A(C 3,C 2,H 13) 106.58 0.000038 -0.02 106.56 + 35. A(C 1,C 2,C 9) 114.99 0.000039 -0.08 114.91 + 36. A(C 1,C 2,C 3) 112.48 -0.000043 -0.03 112.46 + 37. A(C 4,C 3,H 14) 121.73 0.000232 -0.04 121.69 + 38. A(C 2,C 3,C 4) 118.73 -0.000043 -0.01 118.72 + 39. A(C 2,C 3,H 14) 119.53 -0.000188 0.06 119.59 + 40. A(C 5,C 4,H 15) 119.51 -0.000143 0.02 119.52 + 41. A(C 3,C 4,H 15) 121.66 0.000232 -0.03 121.64 + 42. A(C 3,C 4,C 5) 118.83 -0.000089 0.01 118.84 + 43. A(C 4,C 5,C 8) 110.93 0.000142 -0.06 110.87 + 44. A(C 8,C 5,H 16) 106.03 -0.000297 0.22 106.25 + 45. A(C 6,C 5,H 16) 105.78 0.000162 -0.04 105.73 + 46. A(C 4,C 5,H 16) 105.57 0.000041 0.05 105.63 + 47. A(C 4,C 5,C 6) 112.84 -0.000012 -0.09 112.75 + 48. A(C 6,C 5,C 8) 114.87 -0.000050 -0.05 114.82 + 49. A(C 7,C 6,H 17) 118.52 0.000268 -0.02 118.50 + 50. A(C 5,C 6,H 17) 114.10 -0.000306 0.08 114.18 + 51. A(C 5,C 6,C 7) 127.37 0.000039 -0.05 127.32 + 52. A(C 6,C 7,H 19) 122.40 -0.000117 -0.01 122.39 + 53. A(C 6,C 7,H 18) 120.84 -0.000117 0.03 120.87 + 54. A(H 18,C 7,H 19) 116.76 0.000233 -0.02 116.74 + 55. A(C 5,C 8,C 9) 114.00 -0.000097 0.00 114.01 + 56. A(H 20,C 8,H 21) 106.28 0.000137 0.03 106.31 + 57. A(C 9,C 8,H 21) 109.13 -0.000315 0.06 109.19 + 58. A(C 5,C 8,H 21) 108.20 0.000306 -0.20 108.01 + 59. A(C 9,C 8,H 20) 110.57 -0.000040 0.03 110.60 + 60. A(C 5,C 8,H 20) 108.35 0.000035 0.07 108.42 + 61. A(C 2,C 9,C 8) 113.66 0.000140 0.10 113.76 + 62. A(H 22,C 9,H 23) 106.33 -0.000106 0.01 106.34 + 63. A(C 8,C 9,H 23) 110.31 -0.000290 0.16 110.47 + 64. A(C 2,C 9,H 23) 109.33 0.000197 -0.17 109.16 + 65. A(C 8,C 9,H 22) 109.63 -0.000036 -0.07 109.56 + 66. A(C 2,C 9,H 22) 107.28 0.000089 -0.04 107.23 + 67. D(H 12,C 1,C 0,H 10) -0.21 -0.000001 0.04 -0.17 + 68. D(C 2,C 1,C 0,H 11) 0.22 0.000076 -0.28 -0.06 + 69. D(C 2,C 1,C 0,H 10) -179.97 0.000051 -0.21 -180.18 + 70. D(H 12,C 1,C 0,H 11) 179.99 0.000024 -0.03 179.96 + 71. D(C 3,C 2,C 1,C 0) 126.59 -0.000115 1.42 128.01 + 72. D(C 9,C 2,C 1,C 0) 1.09 -0.000127 1.30 2.38 + 73. D(H 13,C 2,C 1,C 0) -117.07 -0.000016 1.29 -115.78 + 74. D(C 9,C 2,C 1,H 12) -178.69 -0.000077 1.06 -177.63 + 75. D(C 3,C 2,C 1,H 12) -53.18 -0.000066 1.18 -52.00 + 76. D(H 14,C 3,C 2,C 9) 132.13 0.000068 0.31 132.44 + 77. D(H 14,C 3,C 2,C 1) 3.40 0.000040 0.32 3.72 + 78. D(C 4,C 3,C 2,C 1) -175.24 0.000007 0.11 -175.13 + 79. D(C 4,C 3,C 2,C 9) -46.51 0.000035 0.10 -46.41 + 80. D(C 4,C 3,C 2,H 13) 68.53 -0.000146 0.31 68.85 + 81. D(C 5,C 4,C 3,C 2) -1.67 0.000039 0.18 -1.48 + 82. D(H 15,C 4,C 3,H 14) 0.28 0.000010 -0.06 0.22 + 83. D(H 15,C 4,C 3,C 2) 178.89 0.000038 0.16 179.04 + 84. D(C 5,C 4,C 3,H 14) 179.72 0.000010 -0.03 179.69 + 85. D(C 8,C 5,C 4,H 15) -134.99 -0.000084 0.05 -134.94 + 86. D(C 8,C 5,C 4,C 3) 45.55 -0.000086 0.02 45.57 + 87. D(C 6,C 5,C 4,H 15) -4.48 -0.000039 -0.14 -4.62 + 88. D(H 16,C 5,C 4,C 3) -68.87 0.000171 -0.24 -69.11 + 89. D(C 6,C 5,C 4,C 3) 176.07 -0.000041 -0.17 175.89 + 90. D(H 17,C 6,C 5,C 8) 176.82 0.000119 -0.80 176.02 + 91. D(H 17,C 6,C 5,C 4) 48.32 -0.000027 -0.59 47.73 + 92. D(C 7,C 6,C 5,H 16) 112.67 -0.000125 -0.66 112.01 + 93. D(C 7,C 6,C 5,C 8) -3.90 0.000160 -0.88 -4.77 + 94. D(C 7,C 6,C 5,C 4) -132.39 0.000015 -0.67 -133.06 + 95. D(H 19,C 7,C 6,C 5) 0.47 -0.000038 0.13 0.60 + 96. D(H 18,C 7,C 6,H 17) -0.08 0.000008 -0.00 -0.08 + 97. D(H 18,C 7,C 6,C 5) -179.33 -0.000032 0.07 -179.26 + 98. D(H 19,C 7,C 6,H 17) 179.72 0.000002 0.06 179.78 + 99. D(H 20,C 8,C 5,H 16) -47.57 0.000117 -0.52 -48.10 + 100. D(H 20,C 8,C 5,C 6) 68.85 0.000094 -0.46 68.39 + 101. D(H 20,C 8,C 5,C 4) -161.71 0.000162 -0.67 -162.38 + 102. D(C 9,C 8,C 5,H 16) 75.99 0.000025 -0.43 75.56 + 103. D(C 9,C 8,C 5,C 6) -167.59 0.000001 -0.36 -167.95 + 104. D(C 9,C 8,C 5,C 4) -38.14 0.000070 -0.58 -38.72 + 105. D(H 22,C 9,C 8,H 21) -8.93 -0.000044 1.04 -7.88 + 106. D(H 22,C 9,C 8,H 20) -125.48 -0.000001 0.95 -124.53 + 107. D(H 22,C 9,C 8,C 5) 112.16 0.000054 0.83 113.00 + 108. D(C 2,C 9,C 8,H 20) 114.48 -0.000182 0.99 115.47 + 109. D(C 2,C 9,C 8,C 5) -7.87 -0.000127 0.87 -7.00 + 110. D(H 22,C 9,C 2,H 13) 173.02 0.000004 -0.72 172.30 + 111. D(H 22,C 9,C 2,C 3) -72.15 -0.000038 -0.60 -72.75 + 112. D(C 2,C 9,C 8,H 21) -128.96 -0.000225 1.08 -127.88 + 113. D(H 22,C 9,C 2,C 1) 55.16 -0.000055 -0.57 54.59 + 114. D(C 8,C 9,C 2,H 13) -65.62 0.000110 -0.78 -66.40 + 115. D(C 8,C 9,C 2,C 3) 49.21 0.000068 -0.65 48.55 + 116. D(C 8,C 9,C 2,C 1) 176.52 0.000050 -0.63 175.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.724 %) +Internal coordinates : 0.000 s ( 0.965 %) +B/P matrices and projection : 0.002 s (42.290 %) +Hessian update/contruction : 0.000 s ( 5.045 %) +Making the step : 0.001 s (15.003 %) +Converting the step to Cartesian: 0.000 s ( 1.448 %) +Storing new data : 0.000 s ( 0.417 %) +Checking convergence : 0.000 s ( 0.461 %) +Final printing : 0.002 s (33.648 %) +Total time : 0.005 s + +Time for energy+gradient : 5.080 s +Time for complete geometry iter : 5.782 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701398 0.694305 0.045492 + C -2.781585 0.175985 -0.785885 + C -1.285753 0.163429 -0.595448 + C -0.693959 -1.222448 -0.752418 + C 0.620001 -1.396619 -0.509995 + C 1.456761 -0.195709 -0.124304 + C 2.881082 -0.560633 0.210612 + C 3.597556 -0.155739 1.272989 + C 0.735219 0.658374 0.947470 + C -0.793933 0.775429 0.734903 + H -4.774026 0.648989 -0.198249 + H -3.428594 1.182811 0.993871 + H -3.123859 -0.301812 -1.722813 + H -0.858966 0.788949 -1.422603 + H -1.345715 -2.062959 -1.041326 + H 1.097142 -2.386498 -0.594254 + H 1.514559 0.440678 -1.045913 + H 3.363539 -1.227676 -0.528157 + H 4.640811 -0.480427 1.407659 + H 3.182511 0.510775 2.045079 + H 1.204393 1.663309 0.968885 + H 0.931517 0.201782 1.939020 + H -1.324407 0.249042 1.554859 + H -1.112898 1.836659 0.787490 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.994629 1.312047 0.085967 + 1 C 6.0000 0 12.011 -5.256435 0.332563 -1.485107 + 2 C 6.0000 0 12.011 -2.429720 0.308836 -1.125234 + 3 C 6.0000 0 12.011 -1.311392 -2.310091 -1.421863 + 4 C 6.0000 0 12.011 1.171631 -2.639228 -0.963752 + 5 C 6.0000 0 12.011 2.752880 -0.369836 -0.234901 + 6 C 6.0000 0 12.011 5.444456 -1.059443 0.397999 + 7 C 6.0000 0 12.011 6.798396 -0.294305 2.405600 + 8 C 6.0000 0 12.011 1.389362 1.244147 1.790458 + 9 C 6.0000 0 12.011 -1.500315 1.465348 1.388766 + 10 H 1.0000 0 1.008 -9.021601 1.226411 -0.374637 + 11 H 1.0000 0 1.008 -6.479103 2.235190 1.878144 + 12 H 1.0000 0 1.008 -5.903238 -0.570341 -3.255644 + 13 H 1.0000 0 1.008 -1.623210 1.490898 -2.688329 + 14 H 1.0000 0 1.008 -2.543033 -3.898427 -1.967820 + 15 H 1.0000 0 1.008 2.073297 -4.509829 -1.122978 + 16 H 1.0000 0 1.008 2.862102 0.832761 -1.976490 + 17 H 1.0000 0 1.008 6.356168 -2.319971 -0.998072 + 18 H 1.0000 0 1.008 8.769862 -0.907875 2.660090 + 19 H 1.0000 0 1.008 6.014075 0.965225 3.864640 + 20 H 1.0000 0 1.008 2.275974 3.143199 1.830927 + 21 H 1.0000 0 1.008 1.760312 0.381312 3.664217 + 22 H 1.0000 0 1.008 -2.502767 0.470620 2.938258 + 23 H 1.0000 0 1.008 -2.103073 3.470782 1.488140 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343837710110 0.00000000 0.00000000 + C 2 1 0 1.507958710229 127.16020107 0.00000000 + C 3 2 1 1.515094914971 112.45700492 128.00699757 + C 4 3 2 1.347439685923 118.71742736 184.87182667 + C 5 4 3 1.513641972474 118.84003888 358.51802798 + C 6 5 4 1.507988383899 112.75162359 175.89472711 + C 7 6 5 1.343844378511 127.31790831 226.93751158 + C 6 5 4 1.548799440654 110.87336698 45.57206587 + C 3 2 1 1.544754093238 114.91552730 2.38409431 + H 1 2 3 1.100905551297 120.93315335 179.81982617 + H 1 2 3 1.101128224009 122.30150246 359.94306413 + H 2 1 3 1.106017116640 118.61233983 180.01314214 + H 3 2 1 1.121431084001 106.24349922 244.22572949 + H 4 3 2 1.102140272947 119.58742462 3.72281689 + H 5 4 3 1.102099891779 121.63627541 179.04232005 + H 6 5 4 1.121468872701 105.62305492 290.89285992 + H 7 6 5 1.106115262057 114.17789130 47.72627736 + H 8 7 6 1.100881170073 120.86985234 180.73963688 + H 8 7 6 1.101193424232 122.39154888 0.60075932 + H 9 6 5 1.109269253606 108.41492434 197.61671727 + H 9 6 5 1.109135681424 108.00960473 82.81512188 + H 10 3 2 1.109421138626 107.23510222 54.59453014 + H 10 3 2 1.109375075802 109.16373443 299.77957108 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539485240543 0.00000000 0.00000000 + C 2 1 0 2.849628983593 127.16020107 0.00000000 + C 3 2 1 2.863114456193 112.45700492 128.00699757 + C 4 3 2 2.546291988371 118.71742736 184.87182667 + C 5 4 3 2.860368792785 118.84003888 358.51802798 + C 6 5 4 2.849685058704 112.75162359 175.89472711 + C 7 6 5 2.539497841995 127.31790831 226.93751158 + C 6 5 4 2.926806779207 110.87336698 45.57206587 + C 3 2 1 2.919162180474 114.91552730 2.38409431 + H 1 2 3 2.080409991266 120.93315335 179.81982617 + H 1 2 3 2.080830781709 122.30150246 359.94306413 + H 2 1 3 2.090069449878 118.61233983 180.01314214 + H 3 2 1 2.119197626828 106.24349922 244.22572949 + H 4 3 2 2.082743277036 119.58742462 3.72281689 + H 5 4 3 2.082666967687 121.63627541 179.04232005 + H 6 5 4 2.119269037123 105.62305492 290.89285992 + H 7 6 5 2.090254917837 114.17789130 47.72627736 + H 8 7 6 2.080363917429 120.86985234 180.73963688 + H 8 7 6 2.080953992273 122.39154888 0.60075932 + H 9 6 5 2.096215098094 108.41492434 197.61671727 + H 9 6 5 2.095962683252 108.00960473 82.81512188 + H 10 3 2 2.096502119185 107.23510222 54.59453014 + H 10 3 2 2.096415073064 109.16373443 299.77957108 + + + + ************************************************************ + * 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 ... 4734 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11874 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1781 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.635656393070 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.334e-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 ... 104613 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6059025961349107 0.00e+00 2.06e-04 1.66e-03 6.95e-03 0.700 0.2 + 2 -388.6059831412372887 -8.05e-05 1.96e-04 1.62e-03 5.49e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6060469885308066 -6.38e-05 1.55e-04 1.29e-03 4.06e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6060926983717536 -4.57e-05 3.84e-04 3.19e-03 2.92e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -388.6061998768146850 -1.07e-04 2.43e-05 1.47e-04 5.41e-05 0.2 + 6 -388.6062000036763493 -1.27e-07 6.96e-06 5.02e-05 1.04e-05 0.1 + 7 -388.6061999910181157 1.27e-08 4.56e-06 3.98e-05 2.78e-05 0.1 + 8 -388.6062000027067143 -1.17e-08 4.03e-06 2.56e-05 7.04e-06 0.1 + 9 -388.6062000032877677 -5.81e-10 2.44e-06 1.80e-05 8.51e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60620000653796 Eh -10574.51230 eV + +Components: +Nuclear Repulsion : 498.63565639307024 Eh 13568.56602 eV +Electronic Energy : -887.24185639960820 Eh -24143.07832 eV +One Electron Energy: -1511.39602177953020 Eh -41127.17662 eV +Two Electron Energy: 624.15416537992201 Eh 16984.09829 eV + +Virial components: +Potential Energy : -772.49243198700185 Eh -21020.58774 eV +Kinetic Energy : 383.88623198046389 Eh 10446.07544 eV +Virial Ratio : 2.01229522611875 + +DFT components: +N(Alpha) : 37.000042393501 electrons +N(Beta) : 37.000042393501 electrons +N(Total) : 74.000084787002 electrons +E(X) : -56.311725272333 Eh +E(C) : -2.428504669263 Eh +E(XC) : -58.740229941596 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.8105e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8048e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4353e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9194e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.5058e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3247e-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 -0.024389775 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630589781486 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000505758 0.000137565 0.000054133 + 2 C : -0.000437648 0.000045556 -0.000187319 + 3 C : -0.000188380 0.000049307 -0.000164203 + 4 C : -0.000108099 -0.000390594 -0.000259179 + 5 C : 0.000090431 -0.000421471 -0.000223090 + 6 C : 0.000238260 -0.000007632 -0.000093351 + 7 C : 0.000471512 -0.000080018 -0.000024275 + 8 C : 0.000476833 0.000021553 0.000217457 + 9 C : 0.000101754 0.000270231 0.000274428 + 10 C : -0.000126426 0.000272020 0.000253625 + 11 H : -0.000089517 0.000012964 0.000004817 + 12 H : -0.000128266 0.000032771 0.000025711 + 13 H : -0.000103920 0.000000751 -0.000059456 + 14 H : -0.000054262 0.000036442 -0.000087987 + 15 H : -0.000029379 -0.000142071 -0.000058134 + 16 H : 0.000012354 -0.000148167 -0.000047744 + 17 H : 0.000087113 0.000015032 -0.000065124 + 18 H : 0.000113053 -0.000031646 -0.000017712 + 19 H : 0.000082733 -0.000007490 0.000034113 + 20 H : 0.000117049 0.000005312 0.000065213 + 21 H : 0.000019786 0.000131259 0.000063055 + 22 H : 0.000010447 0.000040873 0.000116201 + 23 H : -0.000036584 0.000033992 0.000110934 + 24 H : -0.000013087 0.000123460 0.000067886 + +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 ... 0.0014651474 +RMS gradient ... 0.0001726693 +MAX gradient ... 0.0005057579 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000044327 0.000089160 0.000235777 + 2 C : -0.000178127 -0.000030536 -0.000019063 + 3 C : 0.000145125 0.000482189 0.000237110 + 4 C : -0.000287796 -0.000169808 0.000203983 + 5 C : 0.000286615 -0.000063290 -0.000005687 + 6 C : -0.000302911 -0.000237415 0.000247508 + 7 C : 0.000021607 -0.000074212 0.000192971 + 8 C : 0.000045392 0.000150359 0.000152870 + 9 C : 0.000223349 0.000057727 -0.000163324 + 10 C : 0.000331807 -0.000677691 -0.000344891 + 11 H : 0.000021884 -0.000065022 -0.000087255 + 12 H : 0.000153474 -0.000055970 -0.000115308 + 13 H : 0.000185068 0.000030423 0.000009588 + 14 H : 0.000003017 0.000039686 -0.000029218 + 15 H : -0.000021692 0.000143902 -0.000068470 + 16 H : 0.000070392 0.000213306 -0.000056791 + 17 H : 0.000016079 0.000174736 0.000017733 + 18 H : -0.000171284 0.000026687 -0.000049287 + 19 H : -0.000016305 -0.000075088 -0.000105143 + 20 H : -0.000124007 -0.000043593 -0.000135258 + 21 H : -0.000110541 0.000076764 -0.000254231 + 22 H : -0.000187047 0.000011722 0.000078562 + 23 H : 0.000036217 -0.000022246 0.000086523 + 24 H : -0.000095987 0.000018208 -0.000028697 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002869027 -0.0000439496 0.0000360544 + +Norm of the Cartesian gradient ... 0.0014649175 +RMS gradient ... 0.0001726422 +MAX gradient ... 0.0006776907 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.802 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.6%) +RI-J Coulomb gradient .... 0.218 sec ( 27.2%) +XC gradient .... 0.513 sec ( 63.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630589781 Eh +Current gradient norm .... 0.001464917 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 .... 0.998041808 +Lowest eigenvalues of augmented Hessian: + -0.000019793 0.002558773 0.014712740 0.015569421 0.017510258 +Length of the computed step .... 0.062673105 +The final length of the internal step .... 0.062673105 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058190517 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0111809918 RMS(Int)= 0.0058183634 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009935 +Previously predicted energy change .... -0.000017970 +Actually observed energy change .... -0.000024555 +Ratio of predicted to observed change .... 1.366452768 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000245547 0.0000050000 NO + RMS gradient 0.0001217417 0.0001000000 NO + MAX gradient 0.0005410117 0.0003000000 NO + RMS step 0.0058190517 0.0020000000 NO + MAX step 0.0172894082 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.18 + Max(Dihed) 0.99 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3438 -0.000082 0.0001 1.3439 + 2. B(C 2,C 1) 1.5080 -0.000140 0.0005 1.5085 + 3. B(C 3,C 2) 1.5151 -0.000040 0.0001 1.5152 + 4. B(C 4,C 3) 1.3474 0.000145 -0.0001 1.3473 + 5. B(C 5,C 4) 1.5136 -0.000226 0.0003 1.5139 + 6. B(C 6,C 5) 1.5080 -0.000215 0.0005 1.5085 + 7. B(C 7,C 6) 1.3438 -0.000110 0.0001 1.3440 + 8. B(C 8,C 5) 1.5488 -0.000373 -0.0001 1.5487 + 9. B(C 9,C 8) 1.5483 -0.000419 0.0004 1.5487 + 10. B(C 9,C 2) 1.5448 -0.000541 0.0008 1.5455 + 11. B(H 10,C 0) 1.1009 0.000000 -0.0000 1.1009 + 12. B(H 11,C 0) 1.1011 -0.000086 0.0001 1.1013 + 13. B(H 12,C 1) 1.1060 -0.000078 0.0001 1.1061 + 14. B(H 13,C 2) 1.1214 0.000044 -0.0001 1.1214 + 15. B(H 14,C 3) 1.1021 -0.000078 0.0001 1.1022 + 16. B(H 15,C 4) 1.1021 -0.000155 0.0002 1.1023 + 17. B(H 16,C 5) 1.1215 0.000084 -0.0001 1.1213 + 18. B(H 17,C 6) 1.1061 -0.000058 0.0001 1.1062 + 19. B(H 18,C 7) 1.1009 -0.000006 0.0000 1.1009 + 20. B(H 19,C 7) 1.1012 -0.000074 0.0001 1.1013 + 21. B(H 20,C 8) 1.1093 0.000020 -0.0000 1.1092 + 22. B(H 21,C 8) 1.1091 0.000029 -0.0000 1.1091 + 23. B(H 22,C 9) 1.1094 0.000054 -0.0001 1.1093 + 24. B(H 23,C 9) 1.1094 0.000046 -0.0001 1.1093 + 25. A(C 1,C 0,H 10) 120.93 -0.000027 0.02 120.96 + 26. A(H 10,C 0,H 11) 116.77 0.000201 -0.06 116.71 + 27. A(C 1,C 0,H 11) 122.30 -0.000174 0.03 122.34 + 28. A(C 0,C 1,H 12) 118.61 0.000257 -0.06 118.55 + 29. A(C 2,C 1,H 12) 114.23 -0.000091 0.04 114.26 + 30. A(C 0,C 1,C 2) 127.16 -0.000165 0.02 127.18 + 31. A(C 9,C 2,H 13) 107.04 -0.000008 0.06 107.10 + 32. A(C 3,C 2,C 9) 109.10 0.000005 0.12 109.22 + 33. A(C 1,C 2,H 13) 106.24 -0.000003 -0.09 106.15 + 34. A(C 3,C 2,H 13) 106.57 0.000074 -0.04 106.53 + 35. A(C 1,C 2,C 9) 114.92 0.000029 -0.05 114.87 + 36. A(C 1,C 2,C 3) 112.46 -0.000089 0.01 112.46 + 37. A(C 4,C 3,H 14) 121.68 0.000180 -0.05 121.63 + 38. A(C 2,C 3,C 4) 118.72 -0.000137 0.00 118.72 + 39. A(C 2,C 3,H 14) 119.59 -0.000043 0.05 119.64 + 40. A(C 5,C 4,H 15) 119.52 -0.000081 0.05 119.57 + 41. A(C 3,C 4,H 15) 121.64 0.000195 -0.04 121.60 + 42. A(C 3,C 4,C 5) 118.84 -0.000114 -0.01 118.83 + 43. A(C 4,C 5,C 8) 110.87 0.000181 -0.13 110.75 + 44. A(C 8,C 5,H 16) 106.25 -0.000132 0.18 106.43 + 45. A(C 6,C 5,H 16) 105.73 0.000079 -0.02 105.71 + 46. A(C 4,C 5,H 16) 105.62 0.000026 0.03 105.66 + 47. A(C 4,C 5,C 6) 112.75 -0.000113 -0.02 112.73 + 48. A(C 6,C 5,C 8) 114.82 -0.000044 -0.02 114.80 + 49. A(C 7,C 6,H 17) 118.50 0.000204 -0.05 118.45 + 50. A(C 5,C 6,H 17) 114.18 -0.000151 0.08 114.26 + 51. A(C 5,C 6,C 7) 127.32 -0.000053 -0.03 127.29 + 52. A(C 6,C 7,H 19) 122.39 -0.000152 0.03 122.42 + 53. A(C 6,C 7,H 18) 120.87 -0.000058 0.03 120.90 + 54. A(H 18,C 7,H 19) 116.74 0.000210 -0.06 116.68 + 55. A(C 5,C 8,C 9) 114.00 -0.000121 0.02 114.02 + 56. A(H 20,C 8,H 21) 106.31 0.000164 -0.03 106.28 + 57. A(C 9,C 8,H 21) 109.19 -0.000227 0.08 109.26 + 58. A(C 5,C 8,H 21) 108.01 0.000179 -0.16 107.85 + 59. A(C 9,C 8,H 20) 110.60 -0.000008 0.04 110.64 + 60. A(C 5,C 8,H 20) 108.41 0.000040 0.05 108.46 + 61. A(C 2,C 9,C 8) 113.75 0.000180 0.02 113.77 + 62. A(H 22,C 9,H 23) 106.34 -0.000083 0.05 106.39 + 63. A(C 8,C 9,H 23) 110.47 0.000062 0.09 110.56 + 64. A(C 2,C 9,H 23) 109.16 -0.000147 -0.06 109.10 + 65. A(C 8,C 9,H 22) 109.57 -0.000088 -0.03 109.54 + 66. A(C 2,C 9,H 22) 107.24 0.000058 -0.07 107.17 + 67. D(H 12,C 1,C 0,H 10) -0.17 0.000010 0.01 -0.16 + 68. D(C 2,C 1,C 0,H 11) -0.06 0.000020 -0.19 -0.25 + 69. D(C 2,C 1,C 0,H 10) 179.82 0.000014 -0.14 179.68 + 70. D(H 12,C 1,C 0,H 11) 179.96 0.000017 -0.04 179.92 + 71. D(C 3,C 2,C 1,C 0) 128.01 -0.000041 0.92 128.93 + 72. D(C 9,C 2,C 1,C 0) 2.38 0.000004 0.80 3.18 + 73. D(H 13,C 2,C 1,C 0) -115.77 -0.000001 0.82 -114.95 + 74. D(C 9,C 2,C 1,H 12) -177.63 0.000008 0.66 -176.97 + 75. D(C 3,C 2,C 1,H 12) -52.01 -0.000037 0.78 -51.23 + 76. D(H 14,C 3,C 2,C 9) 132.45 0.000067 0.03 132.48 + 77. D(H 14,C 3,C 2,C 1) 3.72 0.000093 0.01 3.73 + 78. D(C 4,C 3,C 2,C 1) -175.13 0.000033 -0.02 -175.15 + 79. D(C 4,C 3,C 2,C 9) -46.40 0.000008 0.01 -46.40 + 80. D(C 4,C 3,C 2,H 13) 68.85 0.000040 0.11 68.96 + 81. D(C 5,C 4,C 3,C 2) -1.48 0.000063 0.15 -1.33 + 82. D(H 15,C 4,C 3,H 14) 0.22 0.000010 -0.04 0.17 + 83. D(H 15,C 4,C 3,C 2) 179.04 0.000068 -0.02 179.02 + 84. D(C 5,C 4,C 3,H 14) 179.69 0.000005 0.12 179.82 + 85. D(C 8,C 5,C 4,H 15) -134.94 -0.000050 0.29 -134.65 + 86. D(C 8,C 5,C 4,C 3) 45.57 -0.000047 0.12 45.70 + 87. D(C 6,C 5,C 4,H 15) -4.62 -0.000050 0.14 -4.48 + 88. D(H 16,C 5,C 4,C 3) -69.11 0.000006 -0.04 -69.15 + 89. D(C 6,C 5,C 4,C 3) 175.89 -0.000046 -0.03 175.87 + 90. D(H 17,C 6,C 5,C 8) 176.02 0.000043 -0.40 175.62 + 91. D(H 17,C 6,C 5,C 4) 47.73 -0.000071 -0.18 47.54 + 92. D(C 7,C 6,C 5,H 16) 112.01 -0.000085 -0.22 111.79 + 93. D(C 7,C 6,C 5,C 8) -4.77 0.000049 -0.42 -5.19 + 94. D(C 7,C 6,C 5,C 4) -133.06 -0.000065 -0.20 -133.27 + 95. D(H 19,C 7,C 6,C 5) 0.60 -0.000004 0.07 0.67 + 96. D(H 18,C 7,C 6,H 17) -0.08 -0.000006 0.02 -0.06 + 97. D(H 18,C 7,C 6,C 5) -179.26 -0.000010 0.04 -179.22 + 98. D(H 19,C 7,C 6,H 17) 179.78 0.000001 0.05 179.83 + 99. D(H 20,C 8,C 5,H 16) -48.09 0.000114 -0.67 -48.77 + 100. D(H 20,C 8,C 5,C 6) 68.39 0.000100 -0.59 67.80 + 101. D(H 20,C 8,C 5,C 4) -162.38 0.000068 -0.74 -163.13 + 102. D(C 9,C 8,C 5,H 16) 75.56 0.000049 -0.57 74.99 + 103. D(C 9,C 8,C 5,C 6) -167.95 0.000035 -0.49 -168.44 + 104. D(C 9,C 8,C 5,C 4) -38.72 0.000002 -0.65 -39.37 + 105. D(H 22,C 9,C 8,H 21) -7.89 0.000023 0.90 -6.99 + 106. D(H 22,C 9,C 8,H 20) -124.53 -0.000036 0.87 -123.66 + 107. D(H 22,C 9,C 8,C 5) 113.00 0.000007 0.76 113.76 + 108. D(C 2,C 9,C 8,H 20) 115.47 -0.000167 0.96 116.43 + 109. D(C 2,C 9,C 8,C 5) -7.00 -0.000124 0.86 -6.14 + 110. D(H 22,C 9,C 2,H 13) 172.30 0.000002 -0.55 171.76 + 111. D(H 22,C 9,C 2,C 3) -72.75 0.000086 -0.50 -73.25 + 112. D(C 2,C 9,C 8,H 21) -127.88 -0.000108 0.99 -126.89 + 113. D(H 22,C 9,C 2,C 1) 54.59 -0.000006 -0.44 54.16 + 114. D(C 8,C 9,C 2,H 13) -66.39 0.000045 -0.62 -67.01 + 115. D(C 8,C 9,C 2,C 3) 48.55 0.000130 -0.57 47.99 + 116. D(C 8,C 9,C 2,C 1) 175.90 0.000037 -0.51 175.39 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.023 %) +Internal coordinates : 0.000 s ( 1.236 %) +B/P matrices and projection : 0.001 s (40.835 %) +Hessian update/contruction : 0.000 s (10.827 %) +Making the step : 0.001 s (30.264 %) +Converting the step to Cartesian: 0.000 s ( 2.899 %) +Storing new data : 0.000 s ( 0.938 %) +Checking convergence : 0.000 s ( 1.066 %) +Final printing : 0.000 s (10.912 %) +Total time : 0.002 s + +Time for energy+gradient : 5.341 s +Time for complete geometry iter : 5.981 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701915 0.702397 0.041558 + C -2.783087 0.171162 -0.782859 + C -1.286475 0.160881 -0.594319 + C -0.692526 -1.223972 -0.752888 + C 0.621996 -1.396162 -0.512629 + C 1.456774 -0.194401 -0.124176 + C 2.882520 -0.558014 0.208502 + C 3.600066 -0.151606 1.269732 + C 0.733526 0.650914 0.953285 + C -0.794697 0.775938 0.735488 + H -4.774755 0.655845 -0.201013 + H -3.428757 1.202807 0.983765 + H -3.127434 -0.318444 -1.713027 + H -0.863405 0.786446 -1.423241 + H -1.342550 -2.066044 -1.041567 + H 1.099975 -2.385766 -0.598042 + H 1.513099 0.444884 -1.043705 + H 3.365674 -1.224678 -0.530232 + H 4.644145 -0.474125 1.403322 + H 3.185345 0.514060 2.042905 + H 1.206706 1.653517 0.989204 + H 0.925364 0.181084 1.939473 + H -1.330282 0.254631 1.555223 + H -1.109308 1.838644 0.782207 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.995606 1.327339 0.078533 + 1 C 6.0000 0 12.011 -5.259272 0.323449 -1.479388 + 2 C 6.0000 0 12.011 -2.431086 0.304020 -1.123101 + 3 C 6.0000 0 12.011 -1.308684 -2.312971 -1.422753 + 4 C 6.0000 0 12.011 1.175403 -2.638364 -0.968729 + 5 C 6.0000 0 12.011 2.752904 -0.367365 -0.234659 + 6 C 6.0000 0 12.011 5.447174 -1.054494 0.394011 + 7 C 6.0000 0 12.011 6.803138 -0.286495 2.399446 + 8 C 6.0000 0 12.011 1.386163 1.230049 1.801448 + 9 C 6.0000 0 12.011 -1.501760 1.466311 1.389871 + 10 H 1.0000 0 1.008 -9.022979 1.239367 -0.379860 + 11 H 1.0000 0 1.008 -6.479411 2.272976 1.859047 + 12 H 1.0000 0 1.008 -5.909993 -0.601772 -3.237151 + 13 H 1.0000 0 1.008 -1.631599 1.486168 -2.689536 + 14 H 1.0000 0 1.008 -2.537051 -3.904258 -1.968277 + 15 H 1.0000 0 1.008 2.078651 -4.508444 -1.130136 + 16 H 1.0000 0 1.008 2.859343 0.840708 -1.972316 + 17 H 1.0000 0 1.008 6.360202 -2.314306 -1.001994 + 18 H 1.0000 0 1.008 8.776162 -0.895967 2.651895 + 19 H 1.0000 0 1.008 6.019430 0.971433 3.860530 + 20 H 1.0000 0 1.008 2.280345 3.124694 1.869324 + 21 H 1.0000 0 1.008 1.748684 0.342200 3.665072 + 22 H 1.0000 0 1.008 -2.513869 0.481182 2.938946 + 23 H 1.0000 0 1.008 -2.096288 3.474534 1.478157 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343919629974 0.00000000 0.00000000 + C 2 1 0 1.508475434780 127.18122036 0.00000000 + C 3 2 1 1.515168526653 112.46183753 128.92419611 + C 4 3 2 1.347346723347 118.72447421 184.85625186 + C 5 4 3 1.513928233829 118.83388875 358.66985859 + C 6 5 4 1.508522750415 112.73005440 175.86940124 + C 7 6 5 1.343967583236 127.29027622 226.73227438 + C 6 5 4 1.548731461494 110.74903057 45.69746832 + C 3 2 1 1.545486828190 114.86817292 3.18558233 + H 1 2 3 1.100905347415 120.95631751 179.68004863 + H 1 2 3 1.101263409968 122.33546760 359.75521201 + H 2 1 3 1.106119733052 118.55404270 180.16177728 + H 3 2 1 1.121352998910 106.14827751 245.05058683 + H 4 3 2 1.102248912980 119.63597749 3.72966865 + H 5 4 3 1.102304045936 121.59891377 179.02307466 + H 6 5 4 1.121334077092 105.65499592 290.84929156 + H 7 6 5 1.106167169217 114.25540752 47.54239351 + H 8 7 6 1.100893103862 120.90235849 180.78183993 + H 8 7 6 1.101317697233 122.41692071 0.67060888 + H 9 6 5 1.109235550690 108.46093566 196.87246336 + H 9 6 5 1.109102058684 107.85556271 82.16310765 + H 10 3 2 1.109314571907 107.16835038 54.15850582 + H 10 3 2 1.109281947981 109.10204885 299.35466241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539640046652 0.00000000 0.00000000 + C 2 1 0 2.850605451482 127.18122036 0.00000000 + C 3 2 1 2.863253562112 112.46183753 128.92419611 + C 4 3 2 2.546116314563 118.72447421 184.85625186 + C 5 4 3 2.860909748348 118.83388875 358.66985859 + C 6 5 4 2.850694865075 112.73005440 175.86940124 + C 7 6 5 2.539730665183 127.29027622 226.73227438 + C 6 5 4 2.926678317210 110.74903057 45.69746832 + C 3 2 1 2.920546848862 114.86817292 3.18558233 + H 1 2 3 2.080409605983 120.95631751 179.68004863 + H 1 2 3 2.081086246147 122.33546760 359.75521201 + H 2 1 3 2.090263366795 118.55404270 180.16177728 + H 3 2 1 2.119050067391 106.14827751 245.05058683 + H 4 3 2 2.082948576945 119.63597749 3.72966865 + H 5 4 3 2.083052763133 121.59891377 179.02307466 + H 6 5 4 2.119014310336 105.65499592 290.84929156 + H 7 6 5 2.090353008156 114.25540752 47.54239351 + H 8 7 6 2.080386469021 120.90235849 180.78183993 + H 8 7 6 2.081188834212 122.41692071 0.67060888 + H 9 6 5 2.096151408813 108.46093566 196.87246336 + H 9 6 5 2.095899145482 107.85556271 82.16310765 + H 10 3 2 2.096300737272 107.16835038 54.15850582 + H 10 3 2 2.096239086988 109.10204885 299.35466241 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11871 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.539489400972 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.338e-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 ... 104614 +Total number of batches ... 1651 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6060662558455761 0.00e+00 1.54e-04 1.16e-03 4.83e-03 0.700 0.1 + 2 -388.6061084263817520 -4.22e-05 1.45e-04 1.13e-03 3.82e-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 -388.6061416570736355 -3.32e-05 3.80e-04 3.00e-03 2.82e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6062207494721861 -7.91e-05 4.43e-05 2.31e-04 7.15e-05 0.1 + 5 -388.6062209072333644 -1.58e-07 3.22e-05 2.97e-04 1.25e-04 0.1 + 6 -388.6062209056899519 1.54e-09 2.48e-05 1.49e-04 1.09e-04 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60622107409176 Eh -10574.51287 eV + +Components: +Nuclear Repulsion : 498.53948940097189 Eh 13565.94919 eV +Electronic Energy : -887.14571047506365 Eh -24140.46206 eV +One Electron Energy: -1511.20555550491872 Eh -41121.99377 eV +Two Electron Energy: 624.05984502985507 Eh 16981.53171 eV + +Virial components: +Potential Energy : -772.48803639279220 Eh -21020.46813 eV +Kinetic Energy : 383.88181531870043 Eh 10445.95526 eV +Virial Ratio : 2.01230692772323 + +DFT components: +N(Alpha) : 37.000035711342 electrons +N(Beta) : 37.000035711342 electrons +N(Total) : 74.000071422684 electrons +E(X) : -56.310628631767 Eh +E(C) : -2.428396715961 Eh +E(XC) : -58.739025347728 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.5434e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4935e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4793e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8218e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0871e-04 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7860e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024382796 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630603869606 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000504783 0.000138931 0.000052931 + 2 C : -0.000437757 0.000044404 -0.000186546 + 3 C : -0.000188454 0.000048817 -0.000164023 + 4 C : -0.000108155 -0.000390554 -0.000259467 + 5 C : 0.000090888 -0.000420635 -0.000223565 + 6 C : 0.000238078 -0.000007334 -0.000093053 + 7 C : 0.000471270 -0.000078946 -0.000024803 + 8 C : 0.000476797 0.000022696 0.000216396 + 9 C : 0.000101040 0.000267436 0.000276631 + 10 C : -0.000126315 0.000272213 0.000253786 + 11 H : -0.000089360 0.000013175 0.000004692 + 12 H : -0.000127932 0.000033321 0.000025230 + 13 H : -0.000104005 0.000000158 -0.000058949 + 14 H : -0.000054305 0.000036271 -0.000088138 + 15 H : -0.000029415 -0.000141980 -0.000058104 + 16 H : 0.000012472 -0.000147993 -0.000048072 + 17 H : 0.000087050 0.000015352 -0.000065155 + 18 H : 0.000113084 -0.000031382 -0.000017864 + 19 H : 0.000082808 -0.000007305 0.000033941 + 20 H : 0.000117004 0.000005636 0.000064903 + 21 H : 0.000019612 0.000130144 0.000064116 + 22 H : 0.000010067 0.000039665 0.000116500 + 23 H : -0.000036681 0.000034252 0.000110934 + 24 H : -0.000013009 0.000123659 0.000067681 + +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 ... 0.0014641233 +RMS gradient ... 0.0001725486 +MAX gradient ... 0.0005047831 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000100772 0.000128252 0.000065258 + 2 C : -0.000212827 -0.000123937 -0.000027586 + 3 C : 0.000472037 0.000643196 0.000209945 + 4 C : -0.000199789 -0.000221311 0.000100439 + 5 C : 0.000140430 -0.000023263 -0.000093355 + 6 C : -0.000476586 0.000192304 0.000240837 + 7 C : 0.000073228 -0.000218587 0.000045245 + 8 C : 0.000145424 0.000135392 0.000074591 + 9 C : 0.000112041 0.000008744 -0.000021792 + 10 C : 0.000188669 -0.000323433 0.000022379 + 11 H : 0.000017236 -0.000019298 -0.000032491 + 12 H : 0.000098423 -0.000042966 -0.000031464 + 13 H : 0.000068227 -0.000021515 0.000004071 + 14 H : -0.000118945 -0.000007765 -0.000083605 + 15 H : 0.000015922 0.000029126 -0.000056242 + 16 H : 0.000048434 0.000061157 -0.000039419 + 17 H : 0.000102569 0.000009506 -0.000017246 + 18 H : -0.000049593 -0.000026407 0.000011259 + 19 H : -0.000007687 -0.000028937 -0.000046659 + 20 H : -0.000098820 -0.000014860 -0.000048611 + 21 H : -0.000036861 0.000012220 -0.000175933 + 22 H : -0.000080524 -0.000011497 0.000005317 + 23 H : 0.000067671 -0.000114309 -0.000013238 + 24 H : -0.000167905 -0.000021812 -0.000091703 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002979467 -0.0000137934 0.0000449024 + +Norm of the Cartesian gradient ... 0.0012857285 +RMS gradient ... 0.0001515246 +MAX gradient ... 0.0006431957 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.791 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.7%) +RI-J Coulomb gradient .... 0.163 sec ( 20.6%) +XC gradient .... 0.548 sec ( 69.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630603870 Eh +Current gradient norm .... 0.001285728 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 .... 0.998217376 +Lowest eigenvalues of augmented Hessian: + -0.000014657 0.002021942 0.010397586 0.015598368 0.018498774 +Length of the computed step .... 0.059789665 +The final length of the internal step .... 0.059789665 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0055513310 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0100161233 RMS(Int)= 0.5831034742 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007355 +Previously predicted energy change .... -0.000009935 +Actually observed energy change .... -0.000014088 +Ratio of predicted to observed change .... 1.417989305 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000140881 0.0000050000 NO + RMS gradient 0.0000779061 0.0001000000 YES + MAX gradient 0.0003004167 0.0003000000 NO + RMS step 0.0055513310 0.0020000000 NO + MAX step 0.0176230987 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.16 + Max(Dihed) 1.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3439 0.000016 0.0000 1.3440 + 2. B(C 2,C 1) 1.5085 0.000131 0.0001 1.5086 + 3. B(C 3,C 2) 1.5152 0.000118 -0.0001 1.5150 + 4. B(C 4,C 3) 1.3473 0.000054 -0.0001 1.3472 + 5. B(C 5,C 4) 1.5139 -0.000061 0.0002 1.5141 + 6. B(C 6,C 5) 1.5085 0.000104 0.0002 1.5087 + 7. B(C 7,C 6) 1.3440 0.000033 0.0001 1.3440 + 8. B(C 8,C 5) 1.5487 -0.000224 0.0002 1.5489 + 9. B(C 9,C 8) 1.5487 -0.000198 0.0006 1.5493 + 10. B(C 9,C 2) 1.5455 -0.000300 0.0010 1.5465 + 11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1009 + 12. B(H 11,C 0) 1.1013 -0.000022 0.0001 1.1014 + 13. B(H 12,C 1) 1.1061 -0.000015 0.0001 1.1062 + 14. B(H 13,C 2) 1.1214 0.000012 -0.0001 1.1213 + 15. B(H 14,C 3) 1.1022 -0.000015 0.0001 1.1023 + 16. B(H 15,C 4) 1.1023 -0.000029 0.0002 1.1025 + 17. B(H 16,C 5) 1.1213 0.000024 -0.0001 1.1212 + 18. B(H 17,C 6) 1.1062 -0.000013 0.0001 1.1062 + 19. B(H 18,C 7) 1.1009 -0.000005 0.0000 1.1009 + 20. B(H 19,C 7) 1.1013 -0.000005 0.0001 1.1014 + 21. B(H 20,C 8) 1.1092 -0.000008 0.0000 1.1092 + 22. B(H 21,C 8) 1.1091 -0.000007 0.0000 1.1091 + 23. B(H 22,C 9) 1.1093 0.000008 -0.0001 1.1092 + 24. B(H 23,C 9) 1.1093 0.000025 -0.0001 1.1092 + 25. A(C 1,C 0,H 10) 120.96 0.000020 0.01 120.97 + 26. A(H 10,C 0,H 11) 116.71 0.000104 -0.07 116.64 + 27. A(C 1,C 0,H 11) 122.34 -0.000123 0.05 122.39 + 28. A(C 0,C 1,H 12) 118.55 0.000122 -0.06 118.49 + 29. A(C 2,C 1,H 12) 114.26 -0.000020 0.03 114.30 + 30. A(C 0,C 1,C 2) 127.18 -0.000101 0.03 127.21 + 31. A(C 9,C 2,H 13) 107.10 0.000104 -0.02 107.07 + 32. A(C 3,C 2,C 9) 109.21 0.000001 0.10 109.31 + 33. A(C 1,C 2,H 13) 106.15 -0.000080 -0.05 106.10 + 34. A(C 3,C 2,H 13) 106.54 0.000056 -0.05 106.48 + 35. A(C 1,C 2,C 9) 114.87 0.000022 -0.03 114.84 + 36. A(C 1,C 2,C 3) 112.46 -0.000091 0.04 112.50 + 37. A(C 4,C 3,H 14) 121.63 0.000064 -0.05 121.58 + 38. A(C 2,C 3,C 4) 118.72 -0.000113 0.02 118.74 + 39. A(C 2,C 3,H 14) 119.64 0.000051 0.03 119.67 + 40. A(C 5,C 4,H 15) 119.57 -0.000030 0.05 119.62 + 41. A(C 3,C 4,H 15) 121.60 0.000088 -0.03 121.57 + 42. A(C 3,C 4,C 5) 118.83 -0.000057 -0.02 118.81 + 43. A(C 4,C 5,C 8) 110.75 0.000121 -0.16 110.59 + 44. A(C 8,C 5,H 16) 106.43 0.000029 0.12 106.54 + 45. A(C 6,C 5,H 16) 105.71 -0.000011 0.01 105.72 + 46. A(C 4,C 5,H 16) 105.65 -0.000016 0.04 105.70 + 47. A(C 4,C 5,C 6) 112.73 -0.000108 0.02 112.75 + 48. A(C 6,C 5,C 8) 114.80 -0.000014 -0.00 114.80 + 49. A(C 7,C 6,H 17) 118.45 0.000074 -0.05 118.40 + 50. A(C 5,C 6,H 17) 114.26 0.000002 0.06 114.31 + 51. A(C 5,C 6,C 7) 127.29 -0.000076 -0.01 127.28 + 52. A(C 6,C 7,H 19) 122.42 -0.000115 0.04 122.46 + 53. A(C 6,C 7,H 18) 120.90 0.000001 0.03 120.93 + 54. A(H 18,C 7,H 19) 116.68 0.000114 -0.07 116.61 + 55. A(C 5,C 8,C 9) 114.02 -0.000076 0.02 114.03 + 56. A(H 20,C 8,H 21) 106.28 0.000098 -0.05 106.23 + 57. A(C 9,C 8,H 21) 109.26 -0.000095 0.08 109.34 + 58. A(C 5,C 8,H 21) 107.86 0.000043 -0.11 107.74 + 59. A(C 9,C 8,H 20) 110.64 0.000030 0.02 110.66 + 60. A(C 5,C 8,H 20) 108.46 0.000013 0.04 108.50 + 61. A(C 2,C 9,C 8) 113.76 0.000095 -0.01 113.75 + 62. A(H 22,C 9,H 23) 106.39 -0.000046 0.04 106.43 + 63. A(C 8,C 9,H 23) 110.57 0.000219 0.02 110.58 + 64. A(C 2,C 9,H 23) 109.10 -0.000230 -0.01 109.10 + 65. A(C 8,C 9,H 22) 109.55 -0.000062 0.01 109.55 + 66. A(C 2,C 9,H 22) 107.17 0.000007 -0.05 107.12 + 67. D(H 12,C 1,C 0,H 10) -0.16 0.000011 -0.01 -0.17 + 68. D(C 2,C 1,C 0,H 11) -0.24 -0.000021 -0.10 -0.35 + 69. D(C 2,C 1,C 0,H 10) 179.68 -0.000014 -0.08 179.60 + 70. D(H 12,C 1,C 0,H 11) 179.92 0.000004 -0.03 179.89 + 71. D(C 3,C 2,C 1,C 0) 128.92 0.000023 0.52 129.45 + 72. D(C 9,C 2,C 1,C 0) 3.19 0.000082 0.38 3.56 + 73. D(H 13,C 2,C 1,C 0) -114.95 -0.000006 0.45 -114.49 + 74. D(C 9,C 2,C 1,H 12) -176.97 0.000058 0.31 -176.66 + 75. D(C 3,C 2,C 1,H 12) -51.23 -0.000002 0.46 -50.78 + 76. D(H 14,C 3,C 2,C 9) 132.48 0.000026 -0.06 132.43 + 77. D(H 14,C 3,C 2,C 1) 3.73 0.000067 -0.13 3.60 + 78. D(C 4,C 3,C 2,C 1) -175.14 0.000021 -0.10 -175.24 + 79. D(C 4,C 3,C 2,C 9) -46.39 -0.000019 -0.03 -46.42 + 80. D(C 4,C 3,C 2,H 13) 68.96 0.000132 -0.03 68.93 + 81. D(C 5,C 4,C 3,C 2) -1.33 0.000043 0.16 -1.17 + 82. D(H 15,C 4,C 3,H 14) 0.17 -0.000001 -0.03 0.15 + 83. D(H 15,C 4,C 3,C 2) 179.02 0.000046 -0.05 178.97 + 84. D(C 5,C 4,C 3,H 14) 179.82 -0.000003 0.18 180.00 + 85. D(C 8,C 5,C 4,H 15) -134.65 -0.000020 0.38 -134.26 + 86. D(C 8,C 5,C 4,C 3) 45.70 -0.000018 0.18 45.87 + 87. D(C 6,C 5,C 4,H 15) -4.48 -0.000026 0.26 -4.22 + 88. D(H 16,C 5,C 4,C 3) -69.15 -0.000101 0.10 -69.05 + 89. D(C 6,C 5,C 4,C 3) 175.87 -0.000024 0.05 175.92 + 90. D(H 17,C 6,C 5,C 8) 175.62 -0.000022 -0.07 175.55 + 91. D(H 17,C 6,C 5,C 4) 47.54 -0.000082 0.15 47.69 + 92. D(C 7,C 6,C 5,H 16) 111.79 -0.000024 0.11 111.89 + 93. D(C 7,C 6,C 5,C 8) -5.19 -0.000045 -0.04 -5.23 + 94. D(C 7,C 6,C 5,C 4) -133.27 -0.000104 0.17 -133.10 + 95. D(H 19,C 7,C 6,C 5) 0.67 0.000023 0.01 0.68 + 96. D(H 18,C 7,C 6,H 17) -0.06 -0.000012 0.03 -0.02 + 97. D(H 18,C 7,C 6,C 5) -179.22 0.000012 0.01 -179.21 + 98. D(H 19,C 7,C 6,H 17) 179.83 -0.000001 0.04 179.87 + 99. D(H 20,C 8,C 5,H 16) -48.76 0.000062 -0.78 -49.54 + 100. D(H 20,C 8,C 5,C 6) 67.80 0.000060 -0.69 67.12 + 101. D(H 20,C 8,C 5,C 4) -163.13 0.000005 -0.80 -163.93 + 102. D(C 9,C 8,C 5,H 16) 74.99 0.000058 -0.71 74.28 + 103. D(C 9,C 8,C 5,C 6) -168.44 0.000055 -0.62 -169.06 + 104. D(C 9,C 8,C 5,C 4) -39.37 0.000001 -0.74 -40.11 + 105. D(H 22,C 9,C 8,H 21) -6.99 -0.000005 0.94 -6.05 + 106. D(H 22,C 9,C 8,H 20) -123.66 -0.000085 0.95 -122.72 + 107. D(H 22,C 9,C 8,C 5) 113.77 -0.000069 0.86 114.63 + 108. D(C 2,C 9,C 8,H 20) 116.43 -0.000113 1.01 117.44 + 109. D(C 2,C 9,C 8,C 5) -6.14 -0.000097 0.93 -5.21 + 110. D(H 22,C 9,C 2,H 13) 171.76 0.000003 -0.53 171.23 + 111. D(H 22,C 9,C 2,C 3) -73.25 0.000125 -0.55 -73.80 + 112. D(C 2,C 9,C 8,H 21) -126.89 -0.000033 1.00 -125.88 + 113. D(H 22,C 9,C 2,C 1) 54.16 0.000019 -0.44 53.72 + 114. D(C 8,C 9,C 2,H 13) -67.01 -0.000010 -0.56 -67.57 + 115. D(C 8,C 9,C 2,C 3) 47.99 0.000111 -0.58 47.41 + 116. D(C 8,C 9,C 2,C 1) 175.40 0.000006 -0.47 174.92 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.339 %) +Internal coordinates : 0.000 s ( 0.439 %) +B/P matrices and projection : 0.001 s (17.249 %) +Hessian update/contruction : 0.000 s ( 4.931 %) +Making the step : 0.001 s (13.995 %) +Converting the step to Cartesian: 0.000 s ( 1.298 %) +Storing new data : 0.000 s ( 0.399 %) +Checking convergence : 0.000 s ( 0.419 %) +Final printing : 0.003 s (60.910 %) +Total time : 0.005 s + +Time for energy+gradient : 4.786 s +Time for complete geometry iter : 5.432 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.702572 0.707313 0.037849 + C -2.783878 0.167778 -0.781383 + C -1.287048 0.158488 -0.593414 + C -0.691530 -1.225657 -0.751148 + C 0.623529 -1.396092 -0.513190 + C 1.456725 -0.193117 -0.124369 + C 2.884252 -0.553820 0.204623 + C 3.601971 -0.149855 1.266737 + C 0.732036 0.644313 0.958557 + C -0.795230 0.778368 0.735311 + H -4.775413 0.660000 -0.204667 + H -3.430280 1.215601 0.976234 + H -3.129490 -0.329477 -1.707114 + H -0.865467 0.782843 -1.423906 + H -1.340617 -2.069531 -1.037002 + H 1.101753 -2.385852 -0.597517 + H 1.509357 0.448780 -1.042136 + H 3.369199 -1.215997 -0.537040 + H 4.647335 -0.469281 1.397822 + H 3.186809 0.510904 2.043996 + H 1.209575 1.644256 1.008374 + H 0.918951 0.162361 1.939833 + H -1.336858 0.264449 1.555630 + H -1.103111 1.843222 0.774886 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.996846 1.336628 0.071524 + 1 C 6.0000 0 12.011 -5.260767 0.317055 -1.476600 + 2 C 6.0000 0 12.011 -2.432169 0.299499 -1.121390 + 3 C 6.0000 0 12.011 -1.306801 -2.316156 -1.419465 + 4 C 6.0000 0 12.011 1.178299 -2.638231 -0.969788 + 5 C 6.0000 0 12.011 2.752811 -0.364937 -0.235024 + 6 C 6.0000 0 12.011 5.450447 -1.046568 0.386682 + 7 C 6.0000 0 12.011 6.806738 -0.283185 2.393786 + 8 C 6.0000 0 12.011 1.383347 1.217575 1.811409 + 9 C 6.0000 0 12.011 -1.502767 1.470903 1.389536 + 10 H 1.0000 0 1.008 -9.024223 1.247218 -0.386764 + 11 H 1.0000 0 1.008 -6.482289 2.297153 1.844815 + 12 H 1.0000 0 1.008 -5.913879 -0.622620 -3.225977 + 13 H 1.0000 0 1.008 -1.635495 1.479358 -2.690792 + 14 H 1.0000 0 1.008 -2.533398 -3.910846 -1.959650 + 15 H 1.0000 0 1.008 2.082012 -4.508607 -1.129143 + 16 H 1.0000 0 1.008 2.852271 0.848071 -1.969352 + 17 H 1.0000 0 1.008 6.366864 -2.297902 -1.014859 + 18 H 1.0000 0 1.008 8.782190 -0.886813 2.641502 + 19 H 1.0000 0 1.008 6.022196 0.965468 3.862592 + 20 H 1.0000 0 1.008 2.285765 3.107193 1.905551 + 21 H 1.0000 0 1.008 1.736566 0.306818 3.665753 + 22 H 1.0000 0 1.008 -2.526295 0.499736 2.939714 + 23 H 1.0000 0 1.008 -2.084579 3.483184 1.464322 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343963215500 0.00000000 0.00000000 + C 2 1 0 1.508614601994 127.21103192 0.00000000 + C 3 2 1 1.515051487057 112.49803275 129.44755561 + C 4 3 2 1.347238347021 118.74202597 184.75870021 + C 5 4 3 1.514115437143 118.81534432 358.82820854 + C 6 5 4 1.508700507703 112.75080703 175.92157346 + C 7 6 5 1.344021393507 127.28226030 226.90201371 + C 6 5 4 1.548931837910 110.58701482 45.87340872 + C 3 2 1 1.546494478438 114.84223898 3.56556145 + H 1 2 3 1.100927290987 120.97085792 179.60052920 + H 1 2 3 1.101392847289 122.38596609 359.65387627 + H 2 1 3 1.106203648291 118.49002449 180.23365276 + H 3 2 1 1.121279078853 106.10104168 245.50597995 + H 4 3 2 1.102337968564 119.66541272 3.60347912 + H 5 4 3 1.102467616901 121.56589154 178.96863655 + H 6 5 4 1.121203618973 105.69337836 290.94666165 + H 7 6 5 1.106217731608 114.31229103 47.68768935 + H 8 7 6 1.100909910279 120.92746430 180.78968352 + H 8 7 6 1.101404994817 122.45963825 0.68215635 + H 9 6 5 1.109238968384 108.50319816 196.06777829 + H 9 6 5 1.109106891337 107.74502539 81.45515231 + H 10 3 2 1.109232538980 107.12179699 53.72124783 + H 10 3 2 1.109175663320 109.09844134 298.89324404 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539722411358 0.00000000 0.00000000 + C 2 1 0 2.850868439403 127.21103192 0.00000000 + C 3 2 1 2.863032389328 112.49803275 129.44755561 + C 4 3 2 2.545911512987 118.74202597 184.75870021 + C 5 4 3 2.861263511342 118.81534432 358.82820854 + C 6 5 4 2.851030777667 112.75080703 175.92157346 + C 7 6 5 2.539832351859 127.28226030 226.90201371 + C 6 5 4 2.927056973761 110.58701482 45.87340872 + C 3 2 1 2.922451031869 114.84223898 3.56556145 + H 1 2 3 2.080451073325 120.97085792 179.60052920 + H 1 2 3 2.081330847236 122.38596609 359.65387627 + H 2 1 3 2.090421943614 118.49002449 180.23365276 + H 3 2 1 2.118910378727 106.10104168 245.50597995 + H 4 3 2 2.083116867609 119.66541272 3.60347912 + H 5 4 3 2.083361867460 121.56589154 178.96863655 + H 6 5 4 2.118767780221 105.69337836 290.94666165 + H 7 6 5 2.090448557228 114.31229103 47.68768935 + H 8 7 6 2.080418228547 120.92746430 180.78968352 + H 8 7 6 2.081353802737 122.45963825 0.68215635 + H 9 6 5 2.096157867318 108.50319816 196.06777829 + H 9 6 5 2.095908277872 107.74502539 81.45515231 + H 10 3 2 2.096145717506 107.12179699 53.72124783 + H 10 3 2 2.096038238086 109.09844134 298.89324404 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11868 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.462824566329 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.348e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104612 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6061218636711487 0.00e+00 1.43e-04 1.05e-03 3.57e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -388.6061536410315398 -3.18e-05 4.38e-04 3.21e-03 2.77e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -388.6062364688014554 -8.28e-05 8.39e-05 4.24e-04 1.39e-04 0.1 + 4 -388.6062377215747006 -1.25e-06 3.17e-05 3.29e-04 6.75e-05 0.1 + 5 -388.6062375069736277 2.15e-07 2.24e-05 2.64e-04 1.52e-04 0.1 + 6 -388.6062377934205756 -2.86e-07 1.12e-05 1.11e-04 2.30e-05 0.1 + 7 -388.6062377613301919 3.21e-08 7.44e-06 7.89e-05 4.59e-05 0.1 + 8 -388.6062378033693108 -4.20e-08 4.69e-06 4.97e-05 1.01e-05 0.1 + 9 -388.6062377965803876 6.79e-09 3.20e-06 3.47e-05 1.57e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60623780278212 Eh -10574.51333 eV + +Components: +Nuclear Repulsion : 498.46282456632895 Eh 13563.86303 eV +Electronic Energy : -887.06906236911107 Eh -24138.37636 eV +One Electron Energy: -1511.05286611979659 Eh -41117.83888 eV +Two Electron Energy: 623.98380375068552 Eh 16979.46252 eV + +Virial components: +Potential Energy : -772.48415620795822 Eh -21020.36255 eV +Kinetic Energy : 383.87791840517616 Eh 10445.84922 eV +Virial Ratio : 2.01231724767408 + +DFT components: +N(Alpha) : 37.000029739676 electrons +N(Beta) : 37.000029739676 electrons +N(Total) : 74.000059479353 electrons +E(X) : -56.309692298542 Eh +E(C) : -2.428298777535 Eh +E(XC) : -58.737991076078 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.7889e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4669e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1981e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7688e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5656e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9378e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024377544 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630615347268 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000504289 0.000139663 0.000051872 + 2 C : -0.000437880 0.000043544 -0.000186254 + 3 C : -0.000188384 0.000048376 -0.000163953 + 4 C : -0.000108070 -0.000390865 -0.000259093 + 5 C : 0.000090944 -0.000420178 -0.000223464 + 6 C : 0.000237813 -0.000007070 -0.000092922 + 7 C : 0.000471258 -0.000077524 -0.000025799 + 8 C : 0.000476962 0.000023337 0.000215577 + 9 C : 0.000100310 0.000264969 0.000278512 + 10 C : -0.000125948 0.000273067 0.000253607 + 11 H : -0.000089236 0.000013309 0.000004566 + 12 H : -0.000127724 0.000033652 0.000024882 + 13 H : -0.000104056 -0.000000228 -0.000058659 + 14 H : -0.000054333 0.000036033 -0.000088218 + 15 H : -0.000029445 -0.000142084 -0.000057829 + 16 H : 0.000012451 -0.000148011 -0.000048182 + 17 H : 0.000086959 0.000015599 -0.000065148 + 18 H : 0.000113208 -0.000030916 -0.000018248 + 19 H : 0.000082887 -0.000007178 0.000033768 + 20 H : 0.000116989 0.000005752 0.000064760 + 21 H : 0.000019469 0.000129115 0.000065101 + 22 H : 0.000009667 0.000038611 0.000116824 + 23 H : -0.000036799 0.000034831 0.000110883 + 24 H : -0.000012753 0.000124195 0.000067417 + +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 ... 0.0014635325 +RMS gradient ... 0.0001724790 +MAX gradient ... 0.0005042888 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000099673 0.000086002 -0.000091477 + 2 C : -0.000131200 -0.000126521 -0.000025978 + 3 C : 0.000496347 0.000479749 0.000052240 + 4 C : -0.000025225 -0.000149054 -0.000003153 + 5 C : -0.000063623 0.000064644 -0.000157681 + 6 C : -0.000368870 0.000331627 0.000131401 + 7 C : 0.000076369 -0.000223842 -0.000046650 + 8 C : 0.000154636 0.000081193 -0.000031681 + 9 C : 0.000012563 -0.000011882 0.000061965 + 10 C : -0.000065235 0.000076496 0.000345189 + 11 H : -0.000005752 0.000023885 0.000017306 + 12 H : 0.000022685 -0.000017847 0.000058785 + 13 H : -0.000036251 -0.000048105 0.000004063 + 14 H : -0.000159921 -0.000042218 -0.000077794 + 15 H : 0.000038224 -0.000061592 -0.000024453 + 16 H : 0.000021105 -0.000073949 -0.000014432 + 17 H : 0.000127206 -0.000118695 -0.000020479 + 18 H : 0.000054389 -0.000061602 0.000051223 + 19 H : -0.000004808 0.000019161 0.000011944 + 20 H : -0.000036432 0.000001296 0.000027830 + 21 H : 0.000035889 -0.000025242 -0.000079716 + 22 H : 0.000026793 0.000017386 -0.000013116 + 23 H : 0.000042874 -0.000190765 -0.000110265 + 24 H : -0.000112090 -0.000030125 -0.000065069 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003369657 0.0000339007 0.0000810494 + +Norm of the Cartesian gradient ... 0.0011205426 +RMS gradient ... 0.0001320572 +MAX gradient ... 0.0004963467 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.721 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.142 sec ( 19.7%) +XC gradient .... 0.513 sec ( 71.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630615347 Eh +Current gradient norm .... 0.001120543 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 .... 0.994458863 +Lowest eigenvalues of augmented Hessian: + -0.000019956 0.001190060 0.007101007 0.015566263 0.018987190 +Length of the computed step .... 0.105712211 +The final length of the internal step .... 0.105712211 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0098151324 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0172359887 RMS(Int)= 0.0098080117 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000010090 +Previously predicted energy change .... -0.000007355 +Actually observed energy change .... -0.000011478 +Ratio of predicted to observed change .... 1.560555139 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000114777 0.0000050000 NO + RMS gradient 0.0000681552 0.0001000000 YES + MAX gradient 0.0002776936 0.0003000000 YES + RMS step 0.0098151324 0.0020000000 NO + MAX step 0.0311843417 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.26 + Max(Dihed) 1.79 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) 1.3440 0.000082 -0.0000 1.3440 + 2. B(C 2,C 1) 1.5086 0.000252 -0.0001 1.5085 + 3. B(C 3,C 2) 1.5151 0.000170 -0.0004 1.5146 + 4. B(C 4,C 3) 1.3472 -0.000061 -0.0001 1.3471 + 5. B(C 5,C 4) 1.5141 0.000054 0.0001 1.5142 + 6. B(C 6,C 5) 1.5087 0.000278 -0.0001 1.5086 + 7. B(C 7,C 6) 1.3440 0.000099 0.0000 1.3440 + 8. B(C 8,C 5) 1.5489 0.000015 0.0001 1.5490 + 9. B(C 9,C 8) 1.5493 0.000083 0.0007 1.5500 + 10. B(C 9,C 2) 1.5465 0.000023 0.0013 1.5478 + 11. B(H 10,C 0) 1.1009 0.000001 0.0000 1.1009 + 12. B(H 11,C 0) 1.1014 0.000047 0.0001 1.1015 + 13. B(H 12,C 1) 1.1062 0.000030 0.0001 1.1063 + 14. B(H 13,C 2) 1.1213 -0.000027 -0.0000 1.1213 + 15. B(H 14,C 3) 1.1023 0.000033 0.0001 1.1024 + 16. B(H 15,C 4) 1.1025 0.000078 0.0001 1.1026 + 17. B(H 16,C 5) 1.1212 -0.000047 -0.0000 1.1212 + 18. B(H 17,C 6) 1.1062 0.000026 0.0000 1.1063 + 19. B(H 18,C 7) 1.1009 -0.000009 0.0000 1.1010 + 20. B(H 19,C 7) 1.1014 0.000035 0.0001 1.1015 + 21. B(H 20,C 8) 1.1092 -0.000008 -0.0000 1.1092 + 22. B(H 21,C 8) 1.1091 -0.000018 0.0000 1.1091 + 23. B(H 22,C 9) 1.1092 -0.000018 -0.0001 1.1091 + 24. B(H 23,C 9) 1.1092 0.000002 -0.0001 1.1090 + 25. A(C 1,C 0,H 10) 120.97 0.000049 0.01 120.98 + 26. A(H 10,C 0,H 11) 116.64 -0.000008 -0.08 116.57 + 27. A(C 1,C 0,H 11) 122.39 -0.000040 0.07 122.46 + 28. A(C 0,C 1,H 12) 118.49 -0.000024 -0.07 118.42 + 29. A(C 2,C 1,H 12) 114.30 0.000029 0.03 114.33 + 30. A(C 0,C 1,C 2) 127.21 -0.000005 0.04 127.25 + 31. A(C 9,C 2,H 13) 107.07 0.000138 -0.11 106.96 + 32. A(C 3,C 2,C 9) 109.31 -0.000007 0.18 109.49 + 33. A(C 1,C 2,H 13) 106.10 -0.000100 -0.04 106.06 + 34. A(C 3,C 2,H 13) 106.49 0.000025 -0.11 106.38 + 35. A(C 1,C 2,C 9) 114.84 0.000014 -0.03 114.81 + 36. A(C 1,C 2,C 3) 112.50 -0.000060 0.08 112.58 + 37. A(C 4,C 3,H 14) 121.58 -0.000056 -0.04 121.54 + 38. A(C 2,C 3,C 4) 118.74 -0.000029 0.02 118.77 + 39. A(C 2,C 3,H 14) 119.67 0.000085 0.02 119.69 + 40. A(C 5,C 4,H 15) 119.62 0.000007 0.07 119.69 + 41. A(C 3,C 4,H 15) 121.57 -0.000026 -0.03 121.54 + 42. A(C 3,C 4,C 5) 118.82 0.000020 -0.04 118.78 + 43. A(C 4,C 5,C 8) 110.59 0.000023 -0.26 110.32 + 44. A(C 8,C 5,H 16) 106.54 0.000135 0.10 106.65 + 45. A(C 6,C 5,H 16) 105.72 -0.000072 0.05 105.77 + 46. A(C 4,C 5,H 16) 105.69 -0.000056 0.10 105.79 + 47. A(C 4,C 5,C 6) 112.75 -0.000035 0.04 112.79 + 48. A(C 6,C 5,C 8) 114.80 0.000005 0.01 114.81 + 49. A(C 7,C 6,H 17) 118.40 -0.000049 -0.05 118.35 + 50. A(C 5,C 6,H 17) 114.31 0.000106 0.05 114.36 + 51. A(C 5,C 6,C 7) 127.28 -0.000057 -0.00 127.28 + 52. A(C 6,C 7,H 19) 122.46 -0.000041 0.06 122.52 + 53. A(C 6,C 7,H 18) 120.93 0.000043 0.02 120.95 + 54. A(H 18,C 7,H 19) 116.61 -0.000002 -0.08 116.53 + 55. A(C 5,C 8,C 9) 114.03 -0.000006 0.00 114.03 + 56. A(H 20,C 8,H 21) 106.23 -0.000000 -0.05 106.17 + 57. A(C 9,C 8,H 21) 109.34 0.000029 0.11 109.45 + 58. A(C 5,C 8,H 21) 107.75 -0.000061 -0.14 107.61 + 59. A(C 9,C 8,H 20) 110.66 0.000051 -0.01 110.66 + 60. A(C 5,C 8,H 20) 108.50 -0.000015 0.08 108.58 + 61. A(C 2,C 9,C 8) 113.74 -0.000025 0.01 113.75 + 62. A(H 22,C 9,H 23) 106.43 0.000003 0.02 106.45 + 63. A(C 8,C 9,H 23) 110.58 0.000186 -0.03 110.56 + 64. A(C 2,C 9,H 23) 109.10 -0.000130 -0.01 109.08 + 65. A(C 8,C 9,H 22) 109.55 0.000000 0.02 109.57 + 66. A(C 2,C 9,H 22) 107.12 -0.000041 -0.01 107.12 + 67. D(H 12,C 1,C 0,H 10) -0.17 0.000003 0.00 -0.16 + 68. D(C 2,C 1,C 0,H 11) -0.35 -0.000047 -0.08 -0.42 + 69. D(C 2,C 1,C 0,H 10) 179.60 -0.000028 -0.08 179.52 + 70. D(H 12,C 1,C 0,H 11) 179.89 -0.000016 0.00 179.89 + 71. D(C 3,C 2,C 1,C 0) 129.45 0.000047 0.68 130.13 + 72. D(C 9,C 2,C 1,C 0) 3.57 0.000097 0.38 3.95 + 73. D(H 13,C 2,C 1,C 0) -114.49 -0.000015 0.57 -113.92 + 74. D(C 9,C 2,C 1,H 12) -176.66 0.000067 0.30 -176.35 + 75. D(C 3,C 2,C 1,H 12) -50.78 0.000017 0.60 -50.18 + 76. D(H 14,C 3,C 2,C 9) 132.43 -0.000019 0.02 132.45 + 77. D(H 14,C 3,C 2,C 1) 3.60 0.000015 -0.15 3.46 + 78. D(C 4,C 3,C 2,C 1) -175.24 0.000003 -0.21 -175.45 + 79. D(C 4,C 3,C 2,C 9) -46.42 -0.000030 -0.04 -46.46 + 80. D(C 4,C 3,C 2,H 13) 68.93 0.000141 -0.14 68.79 + 81. D(C 5,C 4,C 3,C 2) -1.17 0.000002 0.33 -0.85 + 82. D(H 15,C 4,C 3,H 14) 0.15 -0.000012 -0.04 0.11 + 83. D(H 15,C 4,C 3,C 2) 178.97 0.000002 0.02 178.99 + 84. D(C 5,C 4,C 3,H 14) -179.99 -0.000012 0.26 -179.73 + 85. D(C 8,C 5,C 4,H 15) -134.26 -0.000000 0.56 -133.70 + 86. D(C 8,C 5,C 4,C 3) 45.87 0.000000 0.26 46.14 + 87. D(C 6,C 5,C 4,H 15) -4.22 -0.000002 0.37 -3.84 + 88. D(H 16,C 5,C 4,C 3) -69.05 -0.000139 0.22 -68.84 + 89. D(C 6,C 5,C 4,C 3) 175.92 -0.000002 0.08 176.00 + 90. D(H 17,C 6,C 5,C 8) 175.55 -0.000065 0.14 175.69 + 91. D(H 17,C 6,C 5,C 4) 47.69 -0.000071 0.47 48.16 + 92. D(C 7,C 6,C 5,H 16) 111.89 0.000020 0.37 112.27 + 93. D(C 7,C 6,C 5,C 8) -5.23 -0.000101 0.21 -5.02 + 94. D(C 7,C 6,C 5,C 4) -133.10 -0.000107 0.54 -132.56 + 95. D(H 19,C 7,C 6,C 5) 0.68 0.000035 -0.03 0.66 + 96. D(H 18,C 7,C 6,H 17) -0.02 -0.000011 0.05 0.03 + 97. D(H 18,C 7,C 6,C 5) -179.21 0.000026 -0.02 -179.23 + 98. D(H 19,C 7,C 6,H 17) 179.87 -0.000001 0.05 179.92 + 99. D(H 20,C 8,C 5,H 16) -49.54 0.000003 -1.32 -50.86 + 100. D(H 20,C 8,C 5,C 6) 67.12 0.000007 -1.18 65.93 + 101. D(H 20,C 8,C 5,C 4) -163.93 -0.000016 -1.36 -165.29 + 102. D(C 9,C 8,C 5,H 16) 74.28 0.000054 -1.27 73.01 + 103. D(C 9,C 8,C 5,C 6) -169.06 0.000057 -1.13 -170.19 + 104. D(C 9,C 8,C 5,C 4) -40.11 0.000034 -1.30 -41.41 + 105. D(H 22,C 9,C 8,H 21) -6.04 -0.000073 1.78 -4.26 + 106. D(H 22,C 9,C 8,H 20) -122.72 -0.000119 1.79 -120.93 + 107. D(H 22,C 9,C 8,C 5) 114.63 -0.000134 1.68 116.32 + 108. D(C 2,C 9,C 8,H 20) 117.45 -0.000051 1.78 119.22 + 109. D(C 2,C 9,C 8,C 5) -5.20 -0.000066 1.67 -3.53 + 110. D(H 22,C 9,C 2,H 13) 171.23 -0.000001 -0.99 170.24 + 111. D(H 22,C 9,C 2,C 3) -73.80 0.000098 -1.08 -74.88 + 112. D(C 2,C 9,C 8,H 21) -125.88 -0.000005 1.77 -124.11 + 113. D(H 22,C 9,C 2,C 1) 53.72 0.000022 -0.84 52.88 + 114. D(C 8,C 9,C 2,H 13) -67.56 -0.000044 -0.97 -68.53 + 115. D(C 8,C 9,C 2,C 3) 47.41 0.000054 -1.06 46.35 + 116. D(C 8,C 9,C 2,C 1) 174.93 -0.000022 -0.82 174.11 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.952 %) +Internal coordinates : 0.000 s ( 1.290 %) +B/P matrices and projection : 0.002 s (45.876 %) +Hessian update/contruction : 0.000 s ( 4.886 %) +Making the step : 0.001 s (14.679 %) +Converting the step to Cartesian: 0.000 s ( 1.396 %) +Storing new data : 0.000 s ( 0.381 %) +Checking convergence : 0.000 s ( 0.508 %) +Final printing : 0.001 s (30.013 %) +Total time : 0.005 s + +Time for energy+gradient : 4.843 s +Time for complete geometry iter : 5.450 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.703025 0.713443 0.033064 + C -2.784783 0.162122 -0.778789 + C -1.287943 0.153971 -0.591886 + C -0.689980 -1.228988 -0.746820 + C 0.626243 -1.396062 -0.513390 + C 1.456426 -0.190765 -0.124786 + C 2.886796 -0.545680 0.197534 + C 3.603745 -0.149033 1.262935 + C 0.729563 0.633806 0.966661 + C -0.795377 0.783840 0.733359 + H -4.775866 0.664641 -0.209178 + H -3.431639 1.233664 0.965248 + H -3.132090 -0.346180 -1.697960 + H -0.867910 0.775365 -1.425376 + H -1.337714 -2.075532 -1.028125 + H 1.105662 -2.385454 -0.596602 + H 1.501601 0.456221 -1.039324 + H 3.375176 -1.197161 -0.551369 + H 4.651402 -0.463027 1.389117 + H 3.186698 0.500436 2.048763 + H 1.214124 1.628938 1.039293 + H 0.906722 0.132197 1.939878 + H -1.347975 0.286455 1.556422 + H -1.089858 1.852782 0.758296 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.997703 1.348212 0.062481 + 1 C 6.0000 0 12.011 -5.262476 0.306366 -1.471698 + 2 C 6.0000 0 12.011 -2.433859 0.290962 -1.118502 + 3 C 6.0000 0 12.011 -1.303873 -2.322452 -1.411285 + 4 C 6.0000 0 12.011 1.183429 -2.638175 -0.970166 + 5 C 6.0000 0 12.011 2.752247 -0.360494 -0.235812 + 6 C 6.0000 0 12.011 5.455253 -1.031186 0.373286 + 7 C 6.0000 0 12.011 6.810091 -0.281631 2.386602 + 8 C 6.0000 0 12.011 1.378675 1.197720 1.826724 + 9 C 6.0000 0 12.011 -1.503044 1.481243 1.385848 + 10 H 1.0000 0 1.008 -9.025079 1.255989 -0.395290 + 11 H 1.0000 0 1.008 -6.484857 2.331288 1.824054 + 12 H 1.0000 0 1.008 -5.918792 -0.654186 -3.208680 + 13 H 1.0000 0 1.008 -1.640112 1.465227 -2.693570 + 14 H 1.0000 0 1.008 -2.527913 -3.922188 -1.942875 + 15 H 1.0000 0 1.008 2.089398 -4.507855 -1.127415 + 16 H 1.0000 0 1.008 2.837615 0.862132 -1.964037 + 17 H 1.0000 0 1.008 6.378157 -2.262306 -1.041936 + 18 H 1.0000 0 1.008 8.789876 -0.874994 2.625050 + 19 H 1.0000 0 1.008 6.021986 0.945688 3.871601 + 20 H 1.0000 0 1.008 2.294362 3.078246 1.963980 + 21 H 1.0000 0 1.008 1.713455 0.249816 3.665837 + 22 H 1.0000 0 1.008 -2.547304 0.541321 2.941211 + 23 H 1.0000 0 1.008 -2.059533 3.501250 1.432972 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343959864252 0.00000000 0.00000000 + C 2 1 0 1.508485596158 127.25279035 0.00000000 + C 3 2 1 1.514641753052 112.58168765 130.12414161 + C 4 3 2 1.347162671798 118.76600693 184.54967902 + C 5 4 3 1.514251332747 118.77738362 359.15574018 + C 6 5 4 1.508579459248 112.79227720 175.99921670 + C 7 6 5 1.344033187031 127.27996999 227.44113174 + C 6 5 4 1.549033335287 110.32040817 46.13627490 + C 3 2 1 1.547783110599 114.81379822 3.95038812 + H 1 2 3 1.100932080676 120.97754909 179.51983289 + H 1 2 3 1.101475537367 122.45511667 359.57685927 + H 2 1 3 1.106286232642 118.41738657 180.31528422 + H 3 2 1 1.121277933844 106.05828519 246.07596348 + H 4 3 2 1.102419366349 119.68800838 3.45534983 + H 5 4 3 1.102570971351 121.53660901 178.99329064 + H 6 5 4 1.121164674911 105.78820290 291.16491651 + H 7 6 5 1.106253599399 114.36152232 48.15687695 + H 8 7 6 1.100953751643 120.95005420 180.76922600 + H 8 7 6 1.101482331900 122.51819914 0.65624804 + H 9 6 5 1.109216278166 108.58528722 194.71001912 + H 9 6 5 1.109120110584 107.61194521 80.18919752 + H 10 3 2 1.109139008998 107.11742706 52.87784360 + H 10 3 2 1.109043199097 109.08591480 298.03196003 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539716078418 0.00000000 0.00000000 + C 2 1 0 2.850624653703 127.25279035 0.00000000 + C 3 2 1 2.862258104270 112.58168765 130.12414161 + C 4 3 2 2.545768507539 118.76600693 184.54967902 + C 5 4 3 2.861520316817 118.77738362 359.15574018 + C 6 5 4 2.850802029238 112.79227720 175.99921670 + C 7 6 5 2.539854638391 127.27996999 227.44113174 + C 6 5 4 2.927248776008 110.32040817 46.13627490 + C 3 2 1 2.924886193741 114.81379822 3.95038812 + H 1 2 3 2.080460124525 120.97754909 179.51983289 + H 1 2 3 2.081487108837 122.45511667 359.57685927 + H 2 1 3 2.090578005421 118.41738657 180.31528422 + H 3 2 1 2.118908214974 106.05828519 246.07596348 + H 4 3 2 2.083270687131 119.68800838 3.45534983 + H 5 4 3 2.083557179065 121.53660901 178.99329064 + H 6 5 4 2.118694186609 105.78820290 291.16491651 + H 7 6 5 2.090516337529 114.36152232 48.15687695 + H 8 7 6 2.080501076719 120.95005420 180.76922600 + H 8 7 6 2.081499948645 122.51819914 0.65624804 + H 9 6 5 2.096114989021 108.58528722 194.71001912 + H 9 6 5 2.095933258628 107.61194521 80.18919752 + H 10 3 2 2.095968971456 107.11742706 52.87784360 + H 10 3 2 2.095787916981 109.08591480 298.03196003 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11868 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.406199792512 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.356e-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 ... 104603 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6059038597169319 0.00e+00 2.52e-04 1.73e-03 5.81e-03 0.700 0.1 + 2 -388.6060004186648484 -9.66e-05 2.30e-04 1.59e-03 4.51e-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 -388.6060758803515682 -7.55e-05 5.94e-04 4.03e-03 3.28e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6062551828343885 -1.79e-04 6.78e-05 3.52e-04 1.01e-04 0.1 + 5 -388.6062554218880223 -2.39e-07 4.89e-05 4.84e-04 2.16e-04 0.1 + 6 -388.6062555133358956 -9.14e-08 3.84e-05 2.18e-04 1.56e-04 0.1 + 7 -388.6062558359578816 -3.23e-07 1.45e-05 1.23e-04 2.39e-05 0.1 + 8 -388.6062558163120002 1.96e-08 1.06e-05 8.55e-05 3.16e-05 0.1 + 9 -388.6062558667152871 -5.04e-08 6.40e-06 6.19e-05 1.16e-05 0.1 + 10 -388.6062558561708329 1.05e-08 4.60e-06 3.28e-05 1.84e-05 0.1 + 11 -388.6062558702857359 -1.41e-08 1.29e-06 1.54e-05 2.18e-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 : -388.60625586727042 Eh -10574.51382 eV + +Components: +Nuclear Repulsion : 498.40619979251198 Eh 13562.32219 eV +Electronic Energy : -887.01245565978240 Eh -24136.83601 eV +One Electron Energy: -1510.94020594084168 Eh -41114.77324 eV +Two Electron Energy: 623.92775028105928 Eh 16977.93723 eV + +Virial components: +Potential Energy : -772.48149336511926 Eh -21020.29009 eV +Kinetic Energy : 383.87523749784884 Eh 10445.77627 eV +Virial Ratio : 2.01232436455203 + +DFT components: +N(Alpha) : 37.000021327152 electrons +N(Beta) : 37.000021327152 electrons +N(Total) : 74.000042654303 electrons +E(X) : -56.309043166693 Eh +E(C) : -2.428224010566 Eh +E(XC) : -58.737267177259 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4115e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5421e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2939e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2769e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1839e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.6169e-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: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024373628 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630629494896 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000503717 0.000140537 0.000050480 + 2 C : -0.000438272 0.000042084 -0.000185802 + 3 C : -0.000188313 0.000047569 -0.000163961 + 4 C : -0.000107929 -0.000391753 -0.000258200 + 5 C : 0.000090976 -0.000419581 -0.000223154 + 6 C : 0.000237379 -0.000006560 -0.000092783 + 7 C : 0.000471456 -0.000074940 -0.000027616 + 8 C : 0.000477365 0.000023985 0.000214681 + 9 C : 0.000099245 0.000261108 0.000281357 + 10 C : -0.000125253 0.000275192 0.000252641 + 11 H : -0.000089080 0.000013472 0.000004406 + 12 H : -0.000127475 0.000034080 0.000024409 + 13 H : -0.000104165 -0.000000843 -0.000058234 + 14 H : -0.000054409 0.000035500 -0.000088290 + 15 H : -0.000029526 -0.000142337 -0.000057266 + 16 H : 0.000012435 -0.000148078 -0.000048353 + 17 H : 0.000086805 0.000016031 -0.000065027 + 18 H : 0.000113476 -0.000030015 -0.000019021 + 19 H : 0.000083036 -0.000007029 0.000033530 + 20 H : 0.000116989 0.000005765 0.000064706 + 21 H : 0.000019275 0.000127445 0.000066677 + 22 H : 0.000008989 0.000036913 0.000117349 + 23 H : -0.000037043 0.000036085 0.000110741 + 24 H : -0.000012244 0.000125371 0.000066732 + +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 ... 0.0014630266 +RMS gradient ... 0.0001724193 +MAX gradient ... 0.0005037167 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000038712 0.000004370 -0.000249829 + 2 C : -0.000002509 -0.000060584 0.000043824 + 3 C : 0.000317363 0.000055988 -0.000152671 + 4 C : 0.000155535 0.000030490 -0.000089891 + 5 C : -0.000249920 0.000140668 -0.000189806 + 6 C : -0.000085720 0.000291323 0.000009235 + 7 C : 0.000028065 -0.000155461 -0.000117636 + 8 C : 0.000088448 0.000013462 -0.000178515 + 9 C : -0.000110891 -0.000017159 0.000119134 + 10 C : -0.000341148 0.000498033 0.000607590 + 11 H : -0.000010631 0.000065420 0.000073869 + 12 H : -0.000085174 0.000011474 0.000112609 + 13 H : -0.000134288 -0.000070366 0.000002568 + 14 H : -0.000137912 -0.000034787 -0.000054112 + 15 H : 0.000055883 -0.000137343 0.000009958 + 16 H : -0.000022719 -0.000180449 0.000002359 + 17 H : 0.000111382 -0.000186256 -0.000036583 + 18 H : 0.000141527 -0.000080080 0.000086422 + 19 H : 0.000013078 0.000068394 0.000077621 + 20 H : 0.000053018 0.000016332 0.000116656 + 21 H : 0.000091193 -0.000075250 0.000037784 + 22 H : 0.000145945 0.000076497 -0.000024428 + 23 H : -0.000016130 -0.000239367 -0.000220170 + 24 H : 0.000034318 -0.000035350 0.000014012 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0003663274 0.0001270210 0.0001552957 + +Norm of the Cartesian gradient ... 0.0012932345 +RMS gradient ... 0.0001524092 +MAX gradient ... 0.0006075903 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.719 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.043 sec ( 6.0%) +RI-J Coulomb gradient .... 0.144 sec ( 20.1%) +XC gradient .... 0.497 sec ( 69.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630629495 Eh +Current gradient norm .... 0.001293235 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 .... 0.994250798 +Lowest eigenvalues of augmented Hessian: + -0.000016912 0.000815303 0.005814131 0.015558931 0.018791627 +Length of the computed step .... 0.107695544 +The final length of the internal step .... 0.107695544 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0099992802 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0171644428 RMS(Int)= 0.0099920589 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000008554 +Previously predicted energy change .... -0.000010090 +Actually observed energy change .... -0.000014148 +Ratio of predicted to observed change .... 1.402194968 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000141476 0.0000050000 NO + RMS gradient 0.0001075733 0.0001000000 NO + MAX gradient 0.0003663005 0.0003000000 NO + RMS step 0.0099992802 0.0020000000 NO + MAX step 0.0332828385 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.24 + Max(Dihed) 1.91 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) 1.3440 0.000084 -0.0000 1.3439 + 2. B(C 2,C 1) 1.5085 0.000270 -0.0004 1.5081 + 3. B(C 3,C 2) 1.5146 0.000127 -0.0005 1.5142 + 4. B(C 4,C 3) 1.3472 -0.000156 0.0000 1.3472 + 5. B(C 5,C 4) 1.5143 0.000149 -0.0000 1.5142 + 6. B(C 6,C 5) 1.5086 0.000337 -0.0004 1.5082 + 7. B(C 7,C 6) 1.3440 0.000126 -0.0000 1.3440 + 8. B(C 8,C 5) 1.5490 0.000269 -0.0002 1.5488 + 9. B(C 9,C 8) 1.5500 0.000349 0.0003 1.5502 + 10. B(C 9,C 2) 1.5478 0.000366 0.0008 1.5486 + 11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1010 + 12. B(H 11,C 0) 1.1015 0.000079 0.0000 1.1015 + 13. B(H 12,C 1) 1.1063 0.000073 0.0000 1.1063 + 14. B(H 13,C 2) 1.1213 -0.000031 0.0000 1.1213 + 15. B(H 14,C 3) 1.1024 0.000072 0.0000 1.1024 + 16. B(H 15,C 4) 1.1026 0.000154 -0.0001 1.1025 + 17. B(H 16,C 5) 1.1212 -0.000075 0.0001 1.1212 + 18. B(H 17,C 6) 1.1063 0.000051 0.0000 1.1063 + 19. B(H 18,C 7) 1.1010 0.000001 0.0000 1.1010 + 20. B(H 19,C 7) 1.1015 0.000074 -0.0000 1.1015 + 21. B(H 20,C 8) 1.1092 -0.000023 0.0000 1.1092 + 22. B(H 21,C 8) 1.1091 -0.000036 0.0001 1.1092 + 23. B(H 22,C 9) 1.1091 -0.000052 -0.0000 1.1091 + 24. B(H 23,C 9) 1.1090 -0.000040 -0.0000 1.1090 + 25. A(C 1,C 0,H 10) 120.98 0.000061 -0.01 120.97 + 26. A(H 10,C 0,H 11) 116.57 -0.000139 -0.03 116.53 + 27. A(C 1,C 0,H 11) 122.46 0.000077 0.04 122.50 + 28. A(C 0,C 1,H 12) 118.42 -0.000179 -0.03 118.38 + 29. A(C 2,C 1,H 12) 114.33 0.000056 0.01 114.34 + 30. A(C 0,C 1,C 2) 127.25 0.000123 0.02 127.27 + 31. A(C 9,C 2,H 13) 106.96 0.000123 -0.16 106.80 + 32. A(C 3,C 2,C 9) 109.48 -0.000020 0.18 109.66 + 33. A(C 1,C 2,H 13) 106.06 -0.000088 -0.01 106.05 + 34. A(C 3,C 2,H 13) 106.38 -0.000015 -0.12 106.27 + 35. A(C 1,C 2,C 9) 114.81 -0.000004 -0.02 114.80 + 36. A(C 1,C 2,C 3) 112.58 0.000009 0.09 112.67 + 37. A(C 4,C 3,H 14) 121.54 -0.000178 -0.01 121.53 + 38. A(C 2,C 3,C 4) 118.77 0.000087 0.01 118.77 + 39. A(C 2,C 3,H 14) 119.69 0.000091 0.00 119.69 + 40. A(C 5,C 4,H 15) 119.69 0.000050 0.04 119.73 + 41. A(C 3,C 4,H 15) 121.54 -0.000145 0.00 121.54 + 42. A(C 3,C 4,C 5) 118.78 0.000095 -0.05 118.73 + 43. A(C 4,C 5,C 8) 110.32 -0.000097 -0.24 110.08 + 44. A(C 8,C 5,H 16) 106.65 0.000197 0.03 106.68 + 45. A(C 6,C 5,H 16) 105.77 -0.000115 0.08 105.86 + 46. A(C 4,C 5,H 16) 105.79 -0.000085 0.13 105.91 + 47. A(C 4,C 5,C 6) 112.79 0.000084 0.02 112.82 + 48. A(C 6,C 5,C 8) 114.81 0.000015 0.01 114.82 + 49. A(C 7,C 6,H 17) 118.35 -0.000167 -0.01 118.35 + 50. A(C 5,C 6,H 17) 114.36 0.000182 0.01 114.37 + 51. A(C 5,C 6,C 7) 127.28 -0.000016 0.00 127.28 + 52. A(C 6,C 7,H 19) 122.52 0.000069 0.04 122.55 + 53. A(C 6,C 7,H 18) 120.95 0.000074 0.00 120.95 + 54. A(H 18,C 7,H 19) 116.53 -0.000143 -0.04 116.49 + 55. A(C 5,C 8,C 9) 114.02 0.000079 -0.04 113.99 + 56. A(H 20,C 8,H 21) 106.17 -0.000122 -0.00 106.17 + 57. A(C 9,C 8,H 21) 109.45 0.000171 0.07 109.52 + 58. A(C 5,C 8,H 21) 107.61 -0.000157 -0.09 107.52 + 59. A(C 9,C 8,H 20) 110.66 0.000049 -0.03 110.63 + 60. A(C 5,C 8,H 20) 108.59 -0.000041 0.09 108.68 + 61. A(C 2,C 9,C 8) 113.74 -0.000145 0.04 113.78 + 62. A(H 22,C 9,H 23) 106.45 0.000066 -0.03 106.43 + 63. A(C 8,C 9,H 23) 110.56 0.000020 -0.04 110.51 + 64. A(C 2,C 9,H 23) 109.09 0.000078 -0.05 109.04 + 65. A(C 8,C 9,H 22) 109.58 0.000093 0.01 109.59 + 66. A(C 2,C 9,H 22) 107.12 -0.000102 0.08 107.20 + 67. D(H 12,C 1,C 0,H 10) -0.16 -0.000007 0.01 -0.15 + 68. D(C 2,C 1,C 0,H 11) -0.42 -0.000052 -0.00 -0.43 + 69. D(C 2,C 1,C 0,H 10) 179.52 -0.000034 -0.03 179.49 + 70. D(H 12,C 1,C 0,H 11) 179.89 -0.000026 0.04 179.93 + 71. D(C 3,C 2,C 1,C 0) 130.12 0.000069 0.38 130.50 + 72. D(C 9,C 2,C 1,C 0) 3.95 0.000093 0.06 4.01 + 73. D(H 13,C 2,C 1,C 0) -113.92 0.000002 0.27 -113.65 + 74. D(C 9,C 2,C 1,H 12) -176.35 0.000067 0.02 -176.33 + 75. D(C 3,C 2,C 1,H 12) -50.18 0.000043 0.34 -49.84 + 76. D(H 14,C 3,C 2,C 9) 132.45 -0.000056 0.11 132.56 + 77. D(H 14,C 3,C 2,C 1) 3.46 -0.000041 -0.08 3.37 + 78. D(C 4,C 3,C 2,C 1) -175.45 -0.000018 -0.23 -175.68 + 79. D(C 4,C 3,C 2,C 9) -46.46 -0.000033 -0.04 -46.49 + 80. D(C 4,C 3,C 2,H 13) 68.79 0.000093 -0.20 68.60 + 81. D(C 5,C 4,C 3,C 2) -0.84 -0.000039 0.37 -0.48 + 82. D(H 15,C 4,C 3,H 14) 0.11 -0.000020 -0.04 0.07 + 83. D(H 15,C 4,C 3,C 2) 178.99 -0.000040 0.12 179.11 + 84. D(C 5,C 4,C 3,H 14) -179.73 -0.000018 0.21 -179.52 + 85. D(C 8,C 5,C 4,H 15) -133.70 0.000010 0.48 -133.22 + 86. D(C 8,C 5,C 4,C 3) 46.14 0.000008 0.23 46.37 + 87. D(C 6,C 5,C 4,H 15) -3.84 0.000018 0.31 -3.53 + 88. D(H 16,C 5,C 4,C 3) -68.84 -0.000130 0.25 -68.59 + 89. D(C 6,C 5,C 4,C 3) 176.00 0.000016 0.06 176.06 + 90. D(H 17,C 6,C 5,C 8) 175.69 -0.000094 0.38 176.07 + 91. D(H 17,C 6,C 5,C 4) 48.16 -0.000047 0.69 48.85 + 92. D(C 7,C 6,C 5,H 16) 112.27 0.000038 0.59 112.86 + 93. D(C 7,C 6,C 5,C 8) -5.03 -0.000137 0.49 -4.53 + 94. D(C 7,C 6,C 5,C 4) -132.56 -0.000090 0.80 -131.76 + 95. D(H 19,C 7,C 6,C 5) 0.66 0.000043 -0.08 0.58 + 96. D(H 18,C 7,C 6,H 17) 0.03 -0.000004 0.04 0.07 + 97. D(H 18,C 7,C 6,C 5) -179.23 0.000038 -0.07 -179.30 + 98. D(H 19,C 7,C 6,H 17) 179.92 0.000001 0.03 179.94 + 99. D(H 20,C 8,C 5,H 16) -50.86 -0.000059 -1.27 -52.13 + 100. D(H 20,C 8,C 5,C 6) 65.93 -0.000060 -1.14 64.79 + 101. D(H 20,C 8,C 5,C 4) -165.29 -0.000018 -1.31 -166.60 + 102. D(C 9,C 8,C 5,H 16) 73.02 0.000030 -1.27 71.74 + 103. D(C 9,C 8,C 5,C 6) -170.19 0.000028 -1.14 -171.33 + 104. D(C 9,C 8,C 5,C 4) -41.41 0.000071 -1.31 -42.73 + 105. D(H 22,C 9,C 8,H 21) -4.26 -0.000155 1.91 -2.36 + 106. D(H 22,C 9,C 8,H 20) -120.93 -0.000138 1.89 -119.04 + 107. D(H 22,C 9,C 8,C 5) 116.32 -0.000180 1.82 118.14 + 108. D(C 2,C 9,C 8,H 20) 119.22 0.000023 1.76 120.98 + 109. D(C 2,C 9,C 8,C 5) -3.53 -0.000019 1.69 -1.84 + 110. D(H 22,C 9,C 2,H 13) 170.24 -0.000015 -1.03 169.21 + 111. D(H 22,C 9,C 2,C 3) -74.88 0.000023 -1.16 -76.04 + 112. D(C 2,C 9,C 8,H 21) -124.11 0.000005 1.78 -122.33 + 113. D(H 22,C 9,C 2,C 1) 52.88 0.000015 -0.90 51.98 + 114. D(C 8,C 9,C 2,H 13) -68.53 -0.000059 -0.94 -69.47 + 115. D(C 8,C 9,C 2,C 3) 46.35 -0.000022 -1.07 45.27 + 116. D(C 8,C 9,C 2,C 1) 174.11 -0.000030 -0.81 173.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.326 %) +Internal coordinates : 0.000 s ( 0.346 %) +B/P matrices and projection : 0.001 s (16.935 %) +Hessian update/contruction : 0.000 s ( 4.504 %) +Making the step : 0.001 s (13.267 %) +Converting the step to Cartesian: 0.000 s ( 1.243 %) +Storing new data : 0.000 s ( 0.367 %) +Checking convergence : 0.000 s ( 0.408 %) +Final printing : 0.003 s (62.604 %) +Total time : 0.005 s + +Time for energy+gradient : 5.067 s +Time for complete geometry iter : 5.714 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.702656 0.716564 0.030487 + C -2.785118 0.156953 -0.776430 + C -1.288508 0.149514 -0.590719 + C -0.688595 -1.232556 -0.741323 + C 0.628977 -1.395952 -0.512683 + C 1.455838 -0.187958 -0.125426 + C 2.888727 -0.536809 0.190267 + C 3.603769 -0.150804 1.260784 + C 0.727271 0.624918 0.973312 + C -0.794612 0.790779 0.729437 + H -4.775595 0.666304 -0.211140 + H -3.431360 1.245731 0.957655 + H -3.133687 -0.359265 -1.690699 + H -0.869258 0.766847 -1.427662 + H -1.335326 -2.081356 -1.018126 + H 1.110308 -2.384444 -0.594882 + H 1.492968 0.464117 -1.036767 + H 3.380775 -1.174895 -0.567711 + H 4.653561 -0.459706 1.381899 + H 3.183698 0.484767 2.056283 + H 1.218268 1.615119 1.067070 + H 0.893458 0.105153 1.938970 + H -1.358027 0.313210 1.556882 + H -1.074875 1.863764 0.737486 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.997006 1.354110 0.057611 + 1 C 6.0000 0 12.011 -5.263110 0.296599 -1.467240 + 2 C 6.0000 0 12.011 -2.434928 0.282540 -1.116297 + 3 C 6.0000 0 12.011 -1.301257 -2.329194 -1.400898 + 4 C 6.0000 0 12.011 1.188594 -2.637968 -0.968830 + 5 C 6.0000 0 12.011 2.751135 -0.355189 -0.237020 + 6 C 6.0000 0 12.011 5.458903 -1.014422 0.359553 + 7 C 6.0000 0 12.011 6.810136 -0.284978 2.382537 + 8 C 6.0000 0 12.011 1.374344 1.180925 1.839293 + 9 C 6.0000 0 12.011 -1.501600 1.494356 1.378437 + 10 H 1.0000 0 1.008 -9.024567 1.259133 -0.398997 + 11 H 1.0000 0 1.008 -6.484330 2.354091 1.809706 + 12 H 1.0000 0 1.008 -5.921809 -0.678912 -3.194959 + 13 H 1.0000 0 1.008 -1.642660 1.449131 -2.697890 + 14 H 1.0000 0 1.008 -2.523401 -3.933192 -1.923979 + 15 H 1.0000 0 1.008 2.098179 -4.505946 -1.124165 + 16 H 1.0000 0 1.008 2.821300 0.877055 -1.959206 + 17 H 1.0000 0 1.008 6.388738 -2.220230 -1.072819 + 18 H 1.0000 0 1.008 8.793955 -0.868718 2.611410 + 19 H 1.0000 0 1.008 6.016318 0.916078 3.885811 + 20 H 1.0000 0 1.008 2.302192 3.052132 2.016470 + 21 H 1.0000 0 1.008 1.688391 0.198711 3.664122 + 22 H 1.0000 0 1.008 -2.566300 0.591881 2.942081 + 23 H 1.0000 0 1.008 -2.031219 3.522004 1.393646 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343932707631 0.00000000 0.00000000 + C 2 1 0 1.508106170299 127.27489564 0.00000000 + C 3 2 1 1.514164653667 112.67073574 130.49915954 + C 4 3 2 1.347208981012 118.77088712 184.31660533 + C 5 4 3 1.514238277057 118.73063066 359.52202196 + C 6 5 4 1.508154550628 112.81828835 176.06307424 + C 7 6 5 1.343983282784 127.28482650 228.24080683 + C 6 5 4 1.548806297423 110.07525668 46.36770298 + C 3 2 1 1.548536993617 114.79987206 4.01304828 + H 1 2 3 1.100957467196 120.96872060 179.49156338 + H 1 2 3 1.101481292771 122.49892162 359.57332955 + H 2 1 3 1.106286555699 118.38462611 180.35742957 + H 3 2 1 1.121314118913 106.04623978 246.35107245 + H 4 3 2 1.102425075874 119.69049738 3.37247361 + H 5 4 3 1.102520652053 121.53753167 179.10776671 + H 6 5 4 1.121215660921 105.91250374 291.41390166 + H 7 6 5 1.106253609086 114.36736688 48.85028125 + H 8 7 6 1.100977965048 120.95316174 180.70244306 + H 8 7 6 1.101466240281 122.55360292 0.57542919 + H 9 6 5 1.109217957615 108.67889922 193.39752484 + H 9 6 5 1.109174705321 107.52937474 78.87890732 + H 10 3 2 1.109131977506 107.19832130 51.97967218 + H 10 3 2 1.109012741406 109.04091889 297.14509187 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539664759842 0.00000000 0.00000000 + C 2 1 0 2.849907642741 127.27489564 0.00000000 + C 3 2 1 2.861356517095 112.67073574 130.49915954 + C 4 3 2 2.545856019271 118.77088712 184.31660533 + C 5 4 3 2.861495645139 118.73063066 359.52202196 + C 6 5 4 2.849999068314 112.81828835 176.06307424 + C 7 6 5 2.539760333030 127.28482650 228.24080683 + C 6 5 4 2.926819736621 110.07525668 46.36770298 + C 3 2 1 2.926310826183 114.79987206 4.01304828 + H 1 2 3 2.080508098095 120.96872060 179.49156338 + H 1 2 3 2.081497984975 122.49892162 359.57332955 + H 2 1 3 2.090578615909 118.38462611 180.35742957 + H 3 2 1 2.118976594845 106.04623978 246.35107245 + H 4 3 2 2.083281476569 119.69049738 3.37247361 + H 5 4 3 2.083462089373 121.53753167 179.10776671 + H 6 5 4 2.118790536205 105.91250374 291.41390166 + H 7 6 5 2.090516355834 114.36736688 48.85028125 + H 8 7 6 2.080546833423 120.95316174 180.70244306 + H 8 7 6 2.081469539891 122.55360292 0.57542919 + H 9 6 5 2.096118162720 108.67889922 193.39752484 + H 9 6 5 2.096036427730 107.52937474 78.87890732 + H 10 3 2 2.095955683861 107.19832130 51.97967218 + H 10 3 2 2.095730360286 109.04091889 297.14509187 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11873 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.430906077038 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.357e-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 ... 104621 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6059078188418425 0.00e+00 2.56e-04 1.62e-03 5.34e-03 0.700 0.1 + 2 -388.6060062385333822 -9.84e-05 2.33e-04 1.49e-03 4.14e-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 -388.6060831135642957 -7.69e-05 6.02e-04 3.77e-03 3.01e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6062657689334401 -1.83e-04 6.82e-05 3.29e-04 1.00e-04 0.1 + 5 -388.6062660281842227 -2.59e-07 4.91e-05 4.81e-04 2.11e-04 0.1 + 6 -388.6062660959366895 -6.78e-08 3.85e-05 2.06e-04 1.61e-04 0.1 + 7 -388.6062664265069770 -3.31e-07 1.49e-05 1.20e-04 2.47e-05 0.1 + 8 -388.6062664061615806 2.03e-08 1.08e-05 9.08e-05 3.27e-05 0.1 + 9 -388.6062664590333497 -5.29e-08 6.57e-06 6.59e-05 1.29e-05 0.1 + 10 -388.6062664495959780 9.44e-09 4.71e-06 3.47e-05 2.03e-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 : -388.60626646359299 Eh -10574.51411 eV + +Components: +Nuclear Repulsion : 498.43090607703834 Eh 13562.99448 eV +Electronic Energy : -887.03717254063133 Eh -24137.50859 eV +One Electron Energy: -1510.98881294142507 Eh -41116.09590 eV +Two Electron Energy: 623.95164040079374 Eh 16978.58731 eV + +Virial components: +Potential Energy : -772.48211366068642 Eh -21020.30696 eV +Kinetic Energy : 383.87584719709344 Eh 10445.79286 eV +Virial Ratio : 2.01232278430914 + +DFT components: +N(Alpha) : 37.000018593814 electrons +N(Beta) : 37.000018593814 electrons +N(Total) : 74.000037187628 electrons +E(X) : -56.309201890695 Eh +E(C) : -2.428239403773 Eh +E(XC) : -58.737441294468 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.4374e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4713e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7114e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0093e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0316e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8556e-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 -0.024375701 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630642164789 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000503487 0.000140900 0.000049726 + 2 C : -0.000438844 0.000040724 -0.000185454 + 3 C : -0.000188275 0.000046787 -0.000164154 + 4 C : -0.000107772 -0.000393010 -0.000257072 + 5 C : 0.000090934 -0.000419198 -0.000222644 + 6 C : 0.000236971 -0.000005959 -0.000092727 + 7 C : 0.000471881 -0.000072333 -0.000029466 + 8 C : 0.000477902 0.000024064 0.000214413 + 9 C : 0.000098452 0.000257823 0.000283696 + 10 C : -0.000124538 0.000277975 0.000250940 + 11 H : -0.000089005 0.000013545 0.000004328 + 12 H : -0.000127375 0.000034318 0.000024135 + 13 H : -0.000104294 -0.000001372 -0.000057925 + 14 H : -0.000054502 0.000034881 -0.000088347 + 15 H : -0.000029627 -0.000142689 -0.000056622 + 16 H : 0.000012428 -0.000148203 -0.000048479 + 17 H : 0.000086658 0.000016475 -0.000064820 + 18 H : 0.000113793 -0.000029045 -0.000019884 + 19 H : 0.000083195 -0.000006977 0.000033378 + 20 H : 0.000117020 0.000005567 0.000064861 + 21 H : 0.000019137 0.000125954 0.000068069 + 22 H : 0.000008357 0.000035416 0.000117779 + 23 H : -0.000037300 0.000037604 0.000110506 + 24 H : -0.000011710 0.000126755 0.000065762 + +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 ... 0.0014631167 +RMS gradient ... 0.0001724300 +MAX gradient ... 0.0005034869 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000063972 -0.000064751 -0.000289926 + 2 C : 0.000134269 0.000014699 0.000092889 + 3 C : 0.000026460 -0.000348388 -0.000288180 + 4 C : 0.000191559 0.000216116 -0.000094221 + 5 C : -0.000235165 0.000150690 -0.000139233 + 6 C : 0.000172687 0.000079073 -0.000069828 + 7 C : -0.000068271 -0.000029537 -0.000113834 + 8 C : -0.000019488 -0.000023092 -0.000251331 + 9 C : -0.000164723 -0.000012190 0.000075754 + 10 C : -0.000418801 0.000606553 0.000570756 + 11 H : -0.000026683 0.000073994 0.000090551 + 12 H : -0.000146986 0.000031907 0.000121394 + 13 H : -0.000156201 -0.000058728 0.000014421 + 14 H : -0.000062166 0.000003714 -0.000003694 + 15 H : 0.000055374 -0.000139003 0.000025281 + 16 H : -0.000060002 -0.000178156 0.000001332 + 17 H : 0.000052766 -0.000146743 -0.000027218 + 18 H : 0.000150865 -0.000066665 0.000084784 + 19 H : 0.000019926 0.000085363 0.000103311 + 20 H : 0.000120397 0.000008993 0.000143364 + 21 H : 0.000096789 -0.000073489 0.000095244 + 22 H : 0.000188555 0.000102406 -0.000000003 + 23 H : -0.000078707 -0.000218744 -0.000232594 + 24 H : 0.000163576 -0.000014024 0.000090981 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0003781888 0.0002107829 0.0002389332 + +Norm of the Cartesian gradient ... 0.0014169938 +RMS gradient ... 0.0001669943 +MAX gradient ... 0.0006065525 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.746 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 6.2%) +RI-J Coulomb gradient .... 0.157 sec ( 21.1%) +XC gradient .... 0.508 sec ( 68.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630642165 Eh +Current gradient norm .... 0.001416994 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 .... 0.993467678 +Lowest eigenvalues of augmented Hessian: + -0.000016780 0.000612305 0.005027757 0.015470659 0.017547187 +Length of the computed step .... 0.114864189 +The final length of the internal step .... 0.114864189 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0106648722 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0181735297 RMS(Int)= 0.5833613258 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000008501 +Previously predicted energy change .... -0.000008554 +Actually observed energy change .... -0.000012670 +Ratio of predicted to observed change .... 1.481195597 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000126699 0.0000050000 NO + RMS gradient 0.0001173138 0.0001000000 NO + MAX gradient 0.0004678881 0.0003000000 NO + RMS step 0.0106648722 0.0020000000 NO + MAX step 0.0370455014 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.22 + Max(Dihed) 2.12 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) 1.3439 0.000041 -0.0000 1.3439 + 2. B(C 2,C 1) 1.5081 0.000125 -0.0004 1.5077 + 3. B(C 3,C 2) 1.5142 -0.000008 -0.0004 1.5138 + 4. B(C 4,C 3) 1.3472 -0.000150 0.0001 1.3473 + 5. B(C 5,C 4) 1.5142 0.000124 -0.0001 1.5142 + 6. B(C 6,C 5) 1.5082 0.000193 -0.0005 1.5076 + 7. B(C 7,C 6) 1.3440 0.000084 -0.0001 1.3439 + 8. B(C 8,C 5) 1.5488 0.000334 -0.0006 1.5482 + 9. B(C 9,C 8) 1.5502 0.000395 -0.0002 1.5500 + 10. B(C 9,C 2) 1.5485 0.000468 0.0001 1.5487 + 11. B(H 10,C 0) 1.1010 0.000003 0.0000 1.1010 + 12. B(H 11,C 0) 1.1015 0.000080 -0.0001 1.1014 + 13. B(H 12,C 1) 1.1063 0.000066 -0.0001 1.1062 + 14. B(H 13,C 2) 1.1213 -0.000018 0.0001 1.1214 + 15. B(H 14,C 3) 1.1024 0.000070 -0.0001 1.1024 + 16. B(H 15,C 4) 1.1025 0.000136 -0.0002 1.1024 + 17. B(H 16,C 5) 1.1212 -0.000064 0.0001 1.1213 + 18. B(H 17,C 6) 1.1063 0.000047 -0.0000 1.1062 + 19. B(H 18,C 7) 1.1010 0.000006 0.0000 1.1010 + 20. B(H 19,C 7) 1.1015 0.000064 -0.0001 1.1014 + 21. B(H 20,C 8) 1.1092 -0.000012 -0.0000 1.1092 + 22. B(H 21,C 8) 1.1092 -0.000023 0.0001 1.1092 + 23. B(H 22,C 9) 1.1091 -0.000044 0.0000 1.1092 + 24. B(H 23,C 9) 1.1090 -0.000051 0.0001 1.1091 + 25. A(C 1,C 0,H 10) 120.97 0.000046 -0.02 120.95 + 26. A(H 10,C 0,H 11) 116.53 -0.000198 0.02 116.55 + 27. A(C 1,C 0,H 11) 122.50 0.000152 0.01 122.50 + 28. A(C 0,C 1,H 12) 118.38 -0.000230 0.01 118.40 + 29. A(C 2,C 1,H 12) 114.34 0.000058 -0.01 114.33 + 30. A(C 0,C 1,C 2) 127.27 0.000171 -0.00 127.27 + 31. A(C 9,C 2,H 13) 106.80 0.000055 -0.18 106.63 + 32. A(C 3,C 2,C 9) 109.66 -0.000028 0.20 109.86 + 33. A(C 1,C 2,H 13) 106.05 -0.000041 -0.00 106.05 + 34. A(C 3,C 2,H 13) 106.27 -0.000031 -0.13 106.14 + 35. A(C 1,C 2,C 9) 114.80 -0.000031 -0.00 114.80 + 36. A(C 1,C 2,C 3) 112.67 0.000074 0.08 112.75 + 37. A(C 4,C 3,H 14) 121.53 -0.000210 0.04 121.57 + 38. A(C 2,C 3,C 4) 118.77 0.000150 -0.02 118.75 + 39. A(C 2,C 3,H 14) 119.69 0.000060 -0.01 119.68 + 40. A(C 5,C 4,H 15) 119.73 0.000082 0.01 119.74 + 41. A(C 3,C 4,H 15) 121.54 -0.000182 0.03 121.57 + 42. A(C 3,C 4,C 5) 118.73 0.000100 -0.04 118.69 + 43. A(C 4,C 5,C 8) 110.08 -0.000141 -0.22 109.86 + 44. A(C 8,C 5,H 16) 106.68 0.000158 -0.02 106.66 + 45. A(C 6,C 5,H 16) 105.85 -0.000099 0.10 105.96 + 46. A(C 4,C 5,H 16) 105.91 -0.000076 0.16 106.07 + 47. A(C 4,C 5,C 6) 112.82 0.000157 -0.02 112.80 + 48. A(C 6,C 5,C 8) 114.82 -0.000000 0.02 114.84 + 49. A(C 7,C 6,H 17) 118.35 -0.000196 0.03 118.38 + 50. A(C 5,C 6,H 17) 114.37 0.000168 -0.03 114.33 + 51. A(C 5,C 6,C 7) 127.28 0.000027 0.00 127.29 + 52. A(C 6,C 7,H 19) 122.55 0.000147 -0.00 122.55 + 53. A(C 6,C 7,H 18) 120.95 0.000067 -0.02 120.94 + 54. A(H 18,C 7,H 19) 116.49 -0.000215 0.02 116.51 + 55. A(C 5,C 8,C 9) 113.98 0.000110 -0.08 113.90 + 56. A(H 20,C 8,H 21) 106.17 -0.000171 0.06 106.22 + 57. A(C 9,C 8,H 21) 109.52 0.000222 0.03 109.55 + 58. A(C 5,C 8,H 21) 107.53 -0.000169 -0.05 107.48 + 59. A(C 9,C 8,H 20) 110.63 0.000023 -0.05 110.58 + 60. A(C 5,C 8,H 20) 108.68 -0.000041 0.11 108.79 + 61. A(C 2,C 9,C 8) 113.76 -0.000178 0.07 113.83 + 62. A(H 22,C 9,H 23) 106.43 0.000095 -0.08 106.35 + 63. A(C 8,C 9,H 23) 110.52 -0.000167 -0.02 110.50 + 64. A(C 2,C 9,H 23) 109.04 0.000245 -0.11 108.93 + 65. A(C 8,C 9,H 22) 109.59 0.000150 -0.02 109.57 + 66. A(C 2,C 9,H 22) 107.20 -0.000125 0.17 107.37 + 67. D(H 12,C 1,C 0,H 10) -0.15 -0.000014 0.03 -0.12 + 68. D(C 2,C 1,C 0,H 11) -0.43 -0.000036 0.04 -0.38 + 69. D(C 2,C 1,C 0,H 10) 179.49 -0.000024 0.01 179.50 + 70. D(H 12,C 1,C 0,H 11) 179.93 -0.000027 0.07 180.00 + 71. D(C 3,C 2,C 1,C 0) 130.50 0.000057 0.17 130.67 + 72. D(C 9,C 2,C 1,C 0) 4.01 0.000057 -0.18 3.84 + 73. D(H 13,C 2,C 1,C 0) -113.65 0.000035 0.04 -113.61 + 74. D(C 9,C 2,C 1,H 12) -176.33 0.000048 -0.20 -176.53 + 75. D(C 3,C 2,C 1,H 12) -49.85 0.000048 0.14 -49.71 + 76. D(H 14,C 3,C 2,C 9) 132.56 -0.000062 0.24 132.80 + 77. D(H 14,C 3,C 2,C 1) 3.37 -0.000056 0.02 3.39 + 78. D(C 4,C 3,C 2,C 1) -175.68 -0.000019 -0.24 -175.92 + 79. D(C 4,C 3,C 2,C 9) -46.49 -0.000025 -0.02 -46.51 + 80. D(C 4,C 3,C 2,H 13) 68.60 0.000010 -0.19 68.40 + 81. D(C 5,C 4,C 3,C 2) -0.48 -0.000051 0.42 -0.06 + 82. D(H 15,C 4,C 3,H 14) 0.07 -0.000016 -0.05 0.02 + 83. D(H 15,C 4,C 3,C 2) 179.11 -0.000051 0.21 179.32 + 84. D(C 5,C 4,C 3,H 14) -179.52 -0.000016 0.16 -179.35 + 85. D(C 8,C 5,C 4,H 15) -133.23 0.000011 0.40 -132.83 + 86. D(C 8,C 5,C 4,C 3) 46.37 0.000010 0.19 46.55 + 87. D(C 6,C 5,C 4,H 15) -3.53 0.000020 0.22 -3.31 + 88. D(H 16,C 5,C 4,C 3) -68.59 -0.000066 0.22 -68.36 + 89. D(C 6,C 5,C 4,C 3) 176.06 0.000018 0.01 176.07 + 90. D(H 17,C 6,C 5,C 8) 176.07 -0.000082 0.57 176.64 + 91. D(H 17,C 6,C 5,C 4) 48.85 -0.000023 0.88 49.73 + 92. D(C 7,C 6,C 5,H 16) 112.86 0.000015 0.77 113.63 + 93. D(C 7,C 6,C 5,C 8) -4.54 -0.000114 0.71 -3.82 + 94. D(C 7,C 6,C 5,C 4) -131.76 -0.000055 1.02 -130.74 + 95. D(H 19,C 7,C 6,C 5) 0.58 0.000037 -0.13 0.44 + 96. D(H 18,C 7,C 6,H 17) 0.07 0.000004 0.03 0.10 + 97. D(H 18,C 7,C 6,C 5) -179.30 0.000035 -0.11 -179.41 + 98. D(H 19,C 7,C 6,H 17) 179.94 0.000005 0.01 179.96 + 99. D(H 20,C 8,C 5,H 16) -52.13 -0.000076 -1.24 -53.37 + 100. D(H 20,C 8,C 5,C 6) 64.79 -0.000093 -1.11 63.68 + 101. D(H 20,C 8,C 5,C 4) -166.60 -0.000001 -1.31 -167.91 + 102. D(C 9,C 8,C 5,H 16) 71.74 0.000000 -1.27 70.47 + 103. D(C 9,C 8,C 5,C 6) -171.33 -0.000017 -1.14 -172.48 + 104. D(C 9,C 8,C 5,C 4) -42.72 0.000075 -1.34 -44.07 + 105. D(H 22,C 9,C 8,H 21) -2.36 -0.000180 2.12 -0.23 + 106. D(H 22,C 9,C 8,H 20) -119.04 -0.000118 2.07 -116.98 + 107. D(H 22,C 9,C 8,C 5) 118.14 -0.000162 2.02 120.16 + 108. D(C 2,C 9,C 8,H 20) 120.98 0.000054 1.82 122.80 + 109. D(C 2,C 9,C 8,C 5) -1.83 0.000010 1.77 -0.06 + 110. D(H 22,C 9,C 2,H 13) 169.21 -0.000028 -1.12 168.09 + 111. D(H 22,C 9,C 2,C 3) -76.04 -0.000049 -1.27 -77.31 + 112. D(C 2,C 9,C 8,H 21) -122.33 -0.000008 1.88 -120.45 + 113. D(H 22,C 9,C 2,C 1) 51.98 0.000004 -1.00 50.98 + 114. D(C 8,C 9,C 2,H 13) -69.47 -0.000040 -0.99 -70.47 + 115. D(C 8,C 9,C 2,C 3) 45.27 -0.000060 -1.14 44.13 + 116. D(C 8,C 9,C 2,C 1) 173.29 -0.000008 -0.87 172.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.954 %) +Internal coordinates : 0.000 s ( 1.280 %) +B/P matrices and projection : 0.002 s (35.957 %) +Hessian update/contruction : 0.000 s ( 5.140 %) +Making the step : 0.001 s (16.005 %) +Converting the step to Cartesian: 0.000 s ( 1.713 %) +Storing new data : 0.000 s ( 0.412 %) +Checking convergence : 0.000 s ( 0.455 %) +Final printing : 0.002 s (38.083 %) +Total time : 0.005 s + +Time for energy+gradient : 5.076 s +Time for complete geometry iter : 5.691 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701625 0.716976 0.030446 + C -2.785239 0.151579 -0.773696 + C -1.288811 0.145202 -0.589886 + C -0.687137 -1.236256 -0.735123 + C 0.632018 -1.395323 -0.511758 + C 1.455095 -0.184218 -0.126400 + C 2.890136 -0.527432 0.183154 + C 3.602086 -0.155316 1.260521 + C 0.725130 0.617633 0.978626 + C -0.792828 0.799492 0.723241 + H -4.774804 0.664897 -0.209738 + H -3.429120 1.253168 0.953103 + H -3.134782 -0.370614 -1.684121 + H -0.870592 0.757303 -1.431254 + H -1.332997 -2.086960 -1.007820 + H 1.116320 -2.382220 -0.593405 + H 1.484269 0.473012 -1.034481 + H 3.385898 -1.149920 -0.585252 + H 4.653680 -0.459910 1.376867 + H 3.177699 0.464238 2.066182 + H 1.222175 1.602646 1.092813 + H 0.878580 0.080199 1.936760 + H -1.366760 0.345577 1.556809 + H -1.058392 1.876244 0.711374 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.995058 1.354889 0.057535 + 1 C 6.0000 0 12.011 -5.263340 0.286443 -1.462074 + 2 C 6.0000 0 12.011 -2.435499 0.274392 -1.114723 + 3 C 6.0000 0 12.011 -1.298501 -2.336186 -1.389180 + 4 C 6.0000 0 12.011 1.194341 -2.636778 -0.967083 + 5 C 6.0000 0 12.011 2.749731 -0.348121 -0.238862 + 6 C 6.0000 0 12.011 5.461565 -0.996701 0.346110 + 7 C 6.0000 0 12.011 6.806955 -0.293505 2.382040 + 8 C 6.0000 0 12.011 1.370297 1.167157 1.849336 + 9 C 6.0000 0 12.011 -1.498228 1.510821 1.366728 + 10 H 1.0000 0 1.008 -9.023072 1.256473 -0.396348 + 11 H 1.0000 0 1.008 -6.480097 2.368145 1.801105 + 12 H 1.0000 0 1.008 -5.923879 -0.700359 -3.182527 + 13 H 1.0000 0 1.008 -1.645180 1.431096 -2.704678 + 14 H 1.0000 0 1.008 -2.519000 -3.943783 -1.904503 + 15 H 1.0000 0 1.008 2.109540 -4.501744 -1.121372 + 16 H 1.0000 0 1.008 2.804862 0.893863 -1.954886 + 17 H 1.0000 0 1.008 6.398419 -2.173034 -1.105965 + 18 H 1.0000 0 1.008 8.794181 -0.869103 2.601902 + 19 H 1.0000 0 1.008 6.004980 0.877282 3.904518 + 20 H 1.0000 0 1.008 2.309577 3.028562 2.065116 + 21 H 1.0000 0 1.008 1.660275 0.151554 3.659946 + 22 H 1.0000 0 1.008 -2.582802 0.653045 2.941943 + 23 H 1.0000 0 1.008 -2.000070 3.545587 1.344302 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343905369630 0.00000000 0.00000000 + C 2 1 0 1.507688802299 127.27348736 0.00000000 + C 3 2 1 1.513780812076 112.74676016 130.66402840 + C 4 3 2 1.347354533810 118.74934018 184.07921214 + C 5 4 3 1.514176824321 118.68321249 359.94189114 + C 6 5 4 1.507634331364 112.80380218 176.07450536 + C 7 6 5 1.343898764795 127.28816808 229.25816574 + C 6 5 4 1.548191768192 109.85344814 46.55177040 + C 3 2 1 1.548676133365 114.80023028 3.83739209 + H 1 2 3 1.100960425971 120.94645485 179.49813639 + H 1 2 3 1.101389027565 122.50450216 359.61777461 + H 2 1 3 1.106227123132 118.39771457 180.38398433 + H 3 2 1 1.121371907117 106.04461372 246.39489818 + H 4 3 2 1.102359179415 119.67760822 3.38756317 + H 5 4 3 1.102352733534 121.57100342 179.31400640 + H 6 5 4 1.121344178798 106.07168721 291.63791738 + H 7 6 5 1.106217907084 114.33430697 49.72694612 + H 8 7 6 1.100983277893 120.93813807 180.58818943 + H 8 7 6 1.101380980823 122.55118469 0.44286705 + H 9 6 5 1.109208460471 108.79188587 192.09283941 + H 9 6 5 1.109234799005 107.47911815 77.47827660 + H 10 3 2 1.109176562075 107.37375602 50.97826058 + H 10 3 2 1.109080541350 108.92987183 296.20230530 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539613098507 0.00000000 0.00000000 + C 2 1 0 2.849118931525 127.27348736 0.00000000 + C 3 2 1 2.860631161608 112.74676016 130.66402840 + C 4 3 2 2.546131074197 118.74934018 184.07921214 + C 5 4 3 2.861379516298 118.68321249 359.94189114 + C 6 5 4 2.849015996375 112.80380218 176.07450536 + C 7 6 5 2.539600617178 127.28816808 229.25816574 + C 6 5 4 2.925658444674 109.85344814 46.55177040 + C 3 2 1 2.926573762199 114.80023028 3.83739209 + H 1 2 3 2.080513689371 120.94645485 179.49813639 + H 1 2 3 2.081323629004 122.50450216 359.61777461 + H 2 1 3 2.090466304636 118.39771457 180.38398433 + H 3 2 1 2.119085798724 106.04461372 246.39489818 + H 4 3 2 2.083156950309 119.67760822 3.38756317 + H 5 4 3 2.083144769358 121.57100342 179.31400640 + H 6 5 4 2.119033399796 106.07168721 291.63791738 + H 7 6 5 2.090448888829 114.33430697 49.72694612 + H 8 7 6 2.080556873245 120.93813807 180.58818943 + H 8 7 6 2.081308422865 122.55118469 0.44286705 + H 9 6 5 2.096100215718 108.79188587 192.09283941 + H 9 6 5 2.096149988334 107.47911815 77.47827660 + H 10 3 2 2.096039936486 107.37375602 50.97826058 + H 10 3 2 2.095858483612 108.92987183 296.20230530 + + + + ************************************************************ + * 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 ... 4736 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11870 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.522264540400 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.349e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104612 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6058609078484665 0.00e+00 2.74e-04 1.74e-03 5.88e-03 0.700 0.1 + 2 -388.6059732528789823 -1.12e-04 2.49e-04 1.59e-03 4.64e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6060610195578988 -8.78e-05 1.93e-04 1.21e-03 3.43e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6061235985817461 -6.26e-05 4.75e-04 2.92e-03 2.46e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -388.6062702092941095 -1.47e-04 2.80e-05 1.45e-04 4.41e-05 0.1 + 6 -388.6062703321936738 -1.23e-07 7.96e-06 7.59e-05 1.64e-05 0.1 + 7 -388.6062703128717999 1.93e-08 6.15e-06 5.85e-05 4.30e-05 0.1 + 8 -388.6062703388718660 -2.60e-08 3.10e-06 1.73e-05 4.49e-06 0.1 + 9 -388.6062703371874818 1.68e-09 1.87e-06 1.15e-05 6.21e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.60627033975749 Eh -10574.51421 eV + +Components: +Nuclear Repulsion : 498.52226454039959 Eh 13565.48047 eV +Electronic Energy : -887.12853488015708 Eh -24139.99469 eV +One Electron Energy: -1511.17035774493957 Eh -41121.03599 eV +Two Electron Energy: 624.04182286478249 Eh 16981.04130 eV + +Virial components: +Potential Energy : -772.48540808921416 Eh -21020.39661 eV +Kinetic Energy : 383.87913774945662 Eh 10445.88240 eV +Virial Ratio : 2.01231411693278 + +DFT components: +N(Alpha) : 37.000023207357 electrons +N(Beta) : 37.000023207357 electrons +N(Total) : 74.000046414714 electrons +E(X) : -56.310015552514 Eh +E(C) : -2.428329145338 Eh +E(XC) : -58.738344697852 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.6844e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1523e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8685e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4639e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.2091e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4263e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024382850 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630653190136 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000503529 0.000140773 0.000049677 + 2 C : -0.000439616 0.000039267 -0.000185035 + 3 C : -0.000188323 0.000046026 -0.000164527 + 4 C : -0.000107623 -0.000394608 -0.000255879 + 5 C : 0.000090930 -0.000418873 -0.000222113 + 6 C : 0.000236632 -0.000005176 -0.000092726 + 7 C : 0.000472454 -0.000069770 -0.000031253 + 8 C : 0.000478518 0.000023532 0.000214827 + 9 C : 0.000097912 0.000255036 0.000285638 + 10 C : -0.000123776 0.000281506 0.000248433 + 11 H : -0.000088996 0.000013519 0.000004354 + 12 H : -0.000127413 0.000034384 0.000024050 + 13 H : -0.000104459 -0.000001901 -0.000057657 + 14 H : -0.000054619 0.000034178 -0.000088431 + 15 H : -0.000029741 -0.000143101 -0.000055928 + 16 H : 0.000012459 -0.000148321 -0.000048632 + 17 H : 0.000086533 0.000017000 -0.000064553 + 18 H : 0.000114141 -0.000028036 -0.000020797 + 19 H : 0.000083357 -0.000007037 0.000033330 + 20 H : 0.000117071 0.000005163 0.000065217 + 21 H : 0.000019029 0.000124610 0.000069319 + 22 H : 0.000007760 0.000034068 0.000118090 + 23 H : -0.000037545 0.000039421 0.000110178 + 24 H : -0.000011158 0.000128339 0.000064417 + +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 ... 0.0014637443 +RMS gradient ... 0.0001725039 +MAX gradient ... 0.0005035293 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000141487 -0.000078846 -0.000187058 + 2 C : 0.000208360 0.000063902 0.000103214 + 3 C : -0.000228555 -0.000569358 -0.000290851 + 4 C : 0.000079479 0.000313401 -0.000034228 + 5 C : -0.000051965 0.000091687 -0.000033530 + 6 C : 0.000308568 -0.000188382 -0.000089389 + 7 C : -0.000154582 0.000097136 -0.000042426 + 8 C : -0.000125430 -0.000026413 -0.000228197 + 9 C : -0.000127498 0.000016439 -0.000017081 + 10 C : -0.000279552 0.000375976 0.000277322 + 11 H : -0.000023071 0.000048000 0.000068304 + 12 H : -0.000148128 0.000026711 0.000069720 + 13 H : -0.000107357 -0.000025754 0.000021334 + 14 H : 0.000038635 0.000060201 0.000047057 + 15 H : 0.000040364 -0.000070354 0.000019460 + 16 H : -0.000076540 -0.000086979 -0.000012272 + 17 H : -0.000027643 -0.000019517 -0.000003160 + 18 H : 0.000085986 -0.000025739 0.000050986 + 19 H : 0.000017311 0.000065076 0.000080176 + 20 H : 0.000139495 -0.000009420 0.000105648 + 21 H : 0.000050715 -0.000034588 0.000087609 + 22 H : 0.000138229 0.000076806 0.000027705 + 23 H : -0.000110412 -0.000111867 -0.000147217 + 24 H : 0.000212105 0.000011878 0.000126873 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0003704764 0.0002692080 0.0003078914 + +Norm of the Cartesian gradient ... 0.0012360041 +RMS gradient ... 0.0001456645 +MAX gradient ... 0.0005693579 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.723 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.144 sec ( 20.0%) +XC gradient .... 0.518 sec ( 71.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630653190 Eh +Current gradient norm .... 0.001236004 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 .... 0.999268813 +Lowest eigenvalues of augmented Hessian: + -0.000006229 0.000633138 0.004674299 0.015019319 0.016296536 +Length of the computed step .... 0.038261983 +The final length of the internal step .... 0.038261983 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0035525359 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0066062607 RMS(Int)= 0.0035522810 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003119 +Previously predicted energy change .... -0.000008501 +Actually observed energy change .... -0.000011025 +Ratio of predicted to observed change .... 1.296974237 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000110253 0.0000050000 NO + RMS gradient 0.0000882144 0.0001000000 YES + MAX gradient 0.0003129347 0.0003000000 NO + RMS step 0.0035525359 0.0020000000 NO + MAX step 0.0128184431 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.12 + Max(Dihed) 0.73 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) 1.3439 -0.000015 0.0000 1.3439 + 2. B(C 2,C 1) 1.5077 -0.000082 -0.0000 1.5077 + 3. B(C 3,C 2) 1.5138 -0.000161 0.0001 1.5139 + 4. B(C 4,C 3) 1.3474 -0.000054 0.0001 1.3474 + 5. B(C 5,C 4) 1.5142 0.000022 0.0000 1.5142 + 6. B(C 6,C 5) 1.5076 -0.000063 -0.0001 1.5076 + 7. B(C 7,C 6) 1.3439 -0.000005 -0.0000 1.3439 + 8. B(C 8,C 5) 1.5482 0.000208 -0.0004 1.5477 + 9. B(C 9,C 8) 1.5500 0.000220 -0.0004 1.5496 + 10. B(C 9,C 2) 1.5487 0.000313 -0.0004 1.5482 + 11. B(H 10,C 0) 1.1010 0.000005 -0.0000 1.1010 + 12. B(H 11,C 0) 1.1014 0.000033 -0.0001 1.1013 + 13. B(H 12,C 1) 1.1062 0.000030 -0.0001 1.1062 + 14. B(H 13,C 2) 1.1214 0.000013 -0.0000 1.1214 + 15. B(H 14,C 3) 1.1024 0.000028 -0.0001 1.1023 + 16. B(H 15,C 4) 1.1024 0.000047 -0.0001 1.1022 + 17. B(H 16,C 5) 1.1213 -0.000013 0.0001 1.1214 + 18. B(H 17,C 6) 1.1062 0.000017 -0.0000 1.1062 + 19. B(H 18,C 7) 1.1010 0.000007 -0.0000 1.1010 + 20. B(H 19,C 7) 1.1014 0.000020 -0.0001 1.1013 + 21. B(H 20,C 8) 1.1092 0.000003 -0.0000 1.1092 + 22. B(H 21,C 8) 1.1092 0.000003 0.0000 1.1092 + 23. B(H 22,C 9) 1.1092 -0.000012 0.0000 1.1092 + 24. B(H 23,C 9) 1.1091 -0.000037 0.0001 1.1092 + 25. A(C 1,C 0,H 10) 120.95 0.000007 -0.01 120.93 + 26. A(H 10,C 0,H 11) 116.55 -0.000169 0.05 116.60 + 27. A(C 1,C 0,H 11) 122.50 0.000162 -0.04 122.47 + 28. A(C 0,C 1,H 12) 118.40 -0.000167 0.04 118.44 + 29. A(C 2,C 1,H 12) 114.33 0.000042 -0.02 114.31 + 30. A(C 0,C 1,C 2) 127.27 0.000126 -0.02 127.25 + 31. A(C 9,C 2,H 13) 106.63 -0.000036 -0.04 106.58 + 32. A(C 3,C 2,C 9) 109.85 -0.000021 0.07 109.93 + 33. A(C 1,C 2,H 13) 106.04 0.000023 -0.00 106.04 + 34. A(C 3,C 2,H 13) 106.14 -0.000020 -0.05 106.08 + 35. A(C 1,C 2,C 9) 114.80 -0.000056 0.01 114.81 + 36. A(C 1,C 2,C 3) 112.75 0.000106 -0.00 112.74 + 37. A(C 4,C 3,H 14) 121.57 -0.000145 0.04 121.61 + 38. A(C 2,C 3,C 4) 118.75 0.000132 -0.03 118.72 + 39. A(C 2,C 3,H 14) 119.68 0.000012 -0.02 119.66 + 40. A(C 5,C 4,H 15) 119.74 0.000092 -0.03 119.71 + 41. A(C 3,C 4,H 15) 121.57 -0.000133 0.03 121.60 + 42. A(C 3,C 4,C 5) 118.68 0.000041 -0.00 118.68 + 43. A(C 4,C 5,C 8) 109.85 -0.000098 -0.04 109.81 + 44. A(C 8,C 5,H 16) 106.66 0.000040 -0.02 106.64 + 45. A(C 6,C 5,H 16) 105.96 -0.000034 0.04 106.00 + 46. A(C 4,C 5,H 16) 106.07 -0.000034 0.07 106.14 + 47. A(C 4,C 5,C 6) 112.80 0.000155 -0.05 112.75 + 48. A(C 6,C 5,C 8) 114.84 -0.000032 0.01 114.85 + 49. A(C 7,C 6,H 17) 118.38 -0.000136 0.04 118.42 + 50. A(C 5,C 6,H 17) 114.33 0.000077 -0.04 114.30 + 51. A(C 5,C 6,C 7) 127.29 0.000058 -0.01 127.28 + 52. A(C 6,C 7,H 19) 122.55 0.000167 -0.04 122.51 + 53. A(C 6,C 7,H 18) 120.94 0.000026 -0.02 120.92 + 54. A(H 18,C 7,H 19) 116.51 -0.000193 0.06 116.57 + 55. A(C 5,C 8,C 9) 113.89 0.000073 -0.05 113.84 + 56. A(H 20,C 8,H 21) 106.22 -0.000129 0.06 106.29 + 57. A(C 9,C 8,H 21) 109.55 0.000167 -0.03 109.52 + 58. A(C 5,C 8,H 21) 107.48 -0.000098 0.00 107.48 + 59. A(C 9,C 8,H 20) 110.59 -0.000014 -0.02 110.57 + 60. A(C 5,C 8,H 20) 108.79 -0.000015 0.04 108.84 + 61. A(C 2,C 9,C 8) 113.81 -0.000117 0.05 113.86 + 62. A(H 22,C 9,H 23) 106.35 0.000076 -0.06 106.28 + 63. A(C 8,C 9,H 23) 110.50 -0.000276 0.03 110.53 + 64. A(C 2,C 9,H 23) 108.93 0.000288 -0.09 108.84 + 65. A(C 8,C 9,H 22) 109.57 0.000145 -0.05 109.52 + 66. A(C 2,C 9,H 22) 107.37 -0.000099 0.12 107.49 + 67. D(H 12,C 1,C 0,H 10) -0.12 -0.000016 0.03 -0.09 + 68. D(C 2,C 1,C 0,H 11) -0.38 -0.000006 0.04 -0.34 + 69. D(C 2,C 1,C 0,H 10) 179.50 -0.000005 0.03 179.52 + 70. D(H 12,C 1,C 0,H 11) -180.00 -0.000017 0.04 -179.96 + 71. D(C 3,C 2,C 1,C 0) 130.66 0.000023 -0.13 130.54 + 72. D(C 9,C 2,C 1,C 0) 3.84 0.000007 -0.24 3.60 + 73. D(H 13,C 2,C 1,C 0) -113.61 0.000068 -0.19 -113.80 + 74. D(C 9,C 2,C 1,H 12) -176.53 0.000016 -0.24 -176.77 + 75. D(C 3,C 2,C 1,H 12) -49.71 0.000032 -0.12 -49.83 + 76. D(H 14,C 3,C 2,C 9) 132.80 -0.000038 0.16 132.96 + 77. D(H 14,C 3,C 2,C 1) 3.39 -0.000031 0.08 3.47 + 78. D(C 4,C 3,C 2,C 1) -175.92 -0.000005 -0.06 -175.98 + 79. D(C 4,C 3,C 2,C 9) -46.50 -0.000013 0.02 -46.48 + 80. D(C 4,C 3,C 2,H 13) 68.40 -0.000076 -0.02 68.38 + 81. D(C 5,C 4,C 3,C 2) -0.06 -0.000031 0.15 0.09 + 82. D(H 15,C 4,C 3,H 14) 0.02 -0.000005 -0.03 -0.01 + 83. D(H 15,C 4,C 3,C 2) 179.31 -0.000029 0.11 179.43 + 84. D(C 5,C 4,C 3,H 14) -179.35 -0.000006 0.01 -179.34 + 85. D(C 8,C 5,C 4,H 15) -132.83 0.000009 0.04 -132.79 + 86. D(C 8,C 5,C 4,C 3) 46.55 0.000009 0.00 46.55 + 87. D(C 6,C 5,C 4,H 15) -3.31 0.000009 -0.02 -3.33 + 88. D(H 16,C 5,C 4,C 3) -68.36 0.000028 0.01 -68.36 + 89. D(C 6,C 5,C 4,C 3) 176.07 0.000009 -0.06 176.02 + 90. D(H 17,C 6,C 5,C 8) 176.64 -0.000033 0.29 176.94 + 91. D(H 17,C 6,C 5,C 4) 49.73 -0.000005 0.39 50.11 + 92. D(C 7,C 6,C 5,H 16) 113.63 -0.000033 0.37 114.00 + 93. D(C 7,C 6,C 5,C 8) -3.83 -0.000042 0.36 -3.46 + 94. D(C 7,C 6,C 5,C 4) -130.74 -0.000014 0.46 -130.29 + 95. D(H 19,C 7,C 6,C 5) 0.44 0.000017 -0.08 0.36 + 96. D(H 18,C 7,C 6,H 17) 0.10 0.000010 -0.00 0.10 + 97. D(H 18,C 7,C 6,C 5) -179.41 0.000019 -0.07 -179.48 + 98. D(H 19,C 7,C 6,H 17) 179.96 0.000009 -0.01 179.95 + 99. D(H 20,C 8,C 5,H 16) -53.37 -0.000048 -0.29 -53.66 + 100. D(H 20,C 8,C 5,C 6) 63.68 -0.000082 -0.25 63.44 + 101. D(H 20,C 8,C 5,C 4) -167.91 0.000019 -0.34 -168.25 + 102. D(C 9,C 8,C 5,H 16) 70.47 -0.000026 -0.32 70.15 + 103. D(C 9,C 8,C 5,C 6) -172.48 -0.000060 -0.27 -172.75 + 104. D(C 9,C 8,C 5,C 4) -44.07 0.000041 -0.37 -44.44 + 105. D(H 22,C 9,C 8,H 21) -0.23 -0.000124 0.73 0.50 + 106. D(H 22,C 9,C 8,H 20) -116.98 -0.000058 0.69 -116.29 + 107. D(H 22,C 9,C 8,C 5) 120.16 -0.000080 0.68 120.84 + 108. D(C 2,C 9,C 8,H 20) 122.81 0.000042 0.54 123.34 + 109. D(C 2,C 9,C 8,C 5) -0.06 0.000020 0.53 0.47 + 110. D(H 22,C 9,C 2,H 13) 168.09 -0.000036 -0.37 167.72 + 111. D(H 22,C 9,C 2,C 3) -77.32 -0.000089 -0.42 -77.73 + 112. D(C 2,C 9,C 8,H 21) -120.45 -0.000023 0.58 -119.87 + 113. D(H 22,C 9,C 2,C 1) 50.98 -0.000008 -0.35 50.63 + 114. D(C 8,C 9,C 2,H 13) -70.47 0.000004 -0.32 -70.78 + 115. D(C 8,C 9,C 2,C 3) 44.13 -0.000049 -0.37 43.76 + 116. D(C 8,C 9,C 2,C 1) 172.42 0.000032 -0.30 172.13 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.336 %) +Internal coordinates : 0.000 s ( 0.395 %) +B/P matrices and projection : 0.001 s (16.864 %) +Hessian update/contruction : 0.000 s ( 4.897 %) +Making the step : 0.001 s (14.139 %) +Converting the step to Cartesian: 0.000 s ( 1.323 %) +Storing new data : 0.000 s ( 0.355 %) +Checking convergence : 0.000 s ( 0.494 %) +Final printing : 0.003 s (61.197 %) +Total time : 0.005 s + +Time for energy+gradient : 4.880 s +Time for complete geometry iter : 5.506 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701082 0.714475 0.032772 + C -2.785309 0.149796 -0.772574 + C -1.288750 0.144471 -0.590056 + C -0.686614 -1.237108 -0.733139 + C 0.633139 -1.394408 -0.511606 + C 1.454995 -0.182170 -0.127183 + C 2.890288 -0.524842 0.181434 + C 3.600196 -0.159252 1.262344 + C 0.724900 0.617508 0.978716 + C -0.791540 0.803701 0.719607 + H -4.774473 0.661351 -0.206188 + H -3.427105 1.251003 0.954701 + H -3.134836 -0.372521 -1.682857 + H -0.871499 0.754103 -1.433691 + H -1.332337 -2.088135 -1.004915 + H 1.119100 -2.380359 -0.593320 + H 1.482625 0.476234 -1.034533 + H 3.387164 -1.141664 -0.590768 + H 4.651881 -0.463743 1.378002 + H 3.173351 0.454573 2.071004 + H 1.223487 1.601147 1.097764 + H 0.873642 0.075614 1.935087 + H -1.367854 0.358873 1.556477 + H -1.053371 1.881351 0.699887 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.994030 1.350163 0.061930 + 1 C 6.0000 0 12.011 -5.263471 0.283072 -1.459953 + 2 C 6.0000 0 12.011 -2.435384 0.273010 -1.115044 + 3 C 6.0000 0 12.011 -1.297513 -2.337795 -1.385432 + 4 C 6.0000 0 12.011 1.196458 -2.635050 -0.966794 + 5 C 6.0000 0 12.011 2.749542 -0.344251 -0.240341 + 6 C 6.0000 0 12.011 5.461853 -0.991807 0.342860 + 7 C 6.0000 0 12.011 6.803385 -0.300942 2.385484 + 8 C 6.0000 0 12.011 1.369863 1.166920 1.849506 + 9 C 6.0000 0 12.011 -1.495794 1.518774 1.359860 + 10 H 1.0000 0 1.008 -9.022447 1.249773 -0.389638 + 11 H 1.0000 0 1.008 -6.476289 2.364053 1.804123 + 12 H 1.0000 0 1.008 -5.923981 -0.703963 -3.180138 + 13 H 1.0000 0 1.008 -1.646895 1.425048 -2.709284 + 14 H 1.0000 0 1.008 -2.517751 -3.946004 -1.899014 + 15 H 1.0000 0 1.008 2.114792 -4.498226 -1.121213 + 16 H 1.0000 0 1.008 2.801756 0.899952 -1.954985 + 17 H 1.0000 0 1.008 6.400812 -2.157433 -1.116390 + 18 H 1.0000 0 1.008 8.790781 -0.876347 2.604046 + 19 H 1.0000 0 1.008 5.996764 0.859018 3.913630 + 20 H 1.0000 0 1.008 2.312056 3.025729 2.074474 + 21 H 1.0000 0 1.008 1.650945 0.142889 3.656784 + 22 H 1.0000 0 1.008 -2.584869 0.678172 2.941316 + 23 H 1.0000 0 1.008 -1.990583 3.555239 1.322595 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343906430340 0.00000000 0.00000000 + C 2 1 0 1.507657621159 127.25381229 0.00000000 + C 3 2 1 1.513869202137 112.74305483 130.53735769 + C 4 3 2 1.347430082252 118.72303283 184.02318819 + C 5 4 3 1.514183256975 118.67905528 0.09325802 + C 6 5 4 1.507559148901 112.75248573 176.01680628 + C 7 6 5 1.343872127305 127.28303736 229.71335127 + C 6 5 4 1.547751744318 109.81662561 46.55634343 + C 3 2 1 1.548230224685 114.81474029 3.59935604 + H 1 2 3 1.100951066881 120.93232837 179.52465403 + H 1 2 3 1.101307285683 122.46811120 359.66099060 + H 2 1 3 1.106163420693 118.43917210 180.38255784 + H 3 2 1 1.121369535855 106.04271129 246.20231526 + H 4 3 2 1.102300809281 119.66223034 3.46840081 + H 5 4 3 1.102240426302 121.60528780 179.42774495 + H 6 5 4 1.121402857422 106.14079491 291.64513731 + H 7 6 5 1.106187532679 114.29834517 50.11299848 + H 8 7 6 1.100968930323 120.92167711 180.51526765 + H 8 7 6 1.101320985083 122.51163939 0.36318662 + H 9 6 5 1.109192532936 108.83463634 191.75005071 + H 9 6 5 1.109241690520 107.48082633 77.03852567 + H 10 3 2 1.109216384043 107.49361091 50.62846657 + H 10 3 2 1.109177902752 108.83502577 295.91159890 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539615102958 0.00000000 0.00000000 + C 2 1 0 2.849060007709 127.25381229 0.00000000 + C 3 2 1 2.860798194616 112.74305483 130.53735769 + C 4 3 2 2.546273840063 118.72303283 184.02318819 + C 5 4 3 2.861391672252 118.67905528 0.09325802 + C 6 5 4 2.848873922110 112.75248573 176.01680628 + C 7 6 5 2.539550279616 127.28303736 229.71335127 + C 6 5 4 2.924826920059 109.81662561 46.55634343 + C 3 2 1 2.925731116914 114.81474029 3.59935604 + H 1 2 3 2.080496003254 120.93232837 179.52465403 + H 1 2 3 2.081169159232 122.46811120 359.66099060 + H 2 1 3 2.090345924471 118.43917210 180.38255784 + H 3 2 1 2.119081317688 106.04271129 246.20231526 + H 4 3 2 2.083046646740 119.66223034 3.46840081 + H 5 4 3 2.082932539446 121.60528780 179.42774495 + H 6 5 4 2.119144286325 106.14079491 291.64513731 + H 7 6 5 2.090391489522 114.29834517 50.11299848 + H 8 7 6 2.080529760266 120.92167711 180.51526765 + H 8 7 6 2.081195047347 122.51163939 0.36318662 + H 9 6 5 2.096070117039 108.83463634 191.75005071 + H 9 6 5 2.096163011410 107.48082633 77.03852567 + H 10 3 2 2.096115189099 107.49361091 50.62846657 + H 10 3 2 2.096042469998 108.83502577 295.91159890 + + + + ************************************************************ + * 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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11871 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.582023934091 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.340e-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 ... 104616 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 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: 12.6 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 -388.6062182313028757 0.00e+00 3.10e-04 2.21e-03 2.11e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6062651492763393 -4.69e-05 1.36e-04 8.78e-04 2.08e-04 0.1 + 3 -388.6062696106652652 -4.46e-06 2.65e-05 2.00e-04 4.63e-05 0.1 + 4 -388.6062694322304765 1.78e-07 1.75e-05 1.69e-04 1.32e-04 0.1 + 5 -388.6062696499270146 -2.18e-07 1.04e-05 9.26e-05 1.45e-05 0.1 + 6 -388.6062696383040134 1.16e-08 5.61e-06 3.98e-05 1.44e-05 0.1 + 7 -388.6062696558997800 -1.76e-08 2.90e-06 2.54e-05 4.58e-06 0.1 + 8 -388.6062696571596575 -1.26e-09 1.61e-06 1.51e-05 1.08e-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 : -388.60626965707405 Eh -10574.51420 eV + +Components: +Nuclear Repulsion : 498.58202393409130 Eh 13567.10661 eV +Electronic Energy : -887.18829359116535 Eh -24141.62080 eV +One Electron Energy: -1511.28934239476666 Eh -41124.27372 eV +Two Electron Energy: 624.10104880360132 Eh 16982.65292 eV + +Virial components: +Potential Energy : -772.48756909285066 Eh -21020.45541 eV +Kinetic Energy : 383.88129943577655 Eh 10445.94122 eV +Virial Ratio : 2.01230841467986 + +DFT components: +N(Alpha) : 37.000027958363 electrons +N(Beta) : 37.000027958363 electrons +N(Total) : 74.000055916725 electrons +E(X) : -56.310558598314 Eh +E(C) : -2.428389518727 Eh +E(XC) : -58.738948117041 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2599e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5095e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6122e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5860e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0797e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5358e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024387660 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630657317440 +------------------------- -------------------- + + + + ************************************************************ + * 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 : -0.000503764 0.000140216 0.000050313 + 2 C : -0.000439930 0.000038722 -0.000184807 + 3 C : -0.000188452 0.000045873 -0.000164784 + 4 C : -0.000107606 -0.000395286 -0.000255593 + 5 C : 0.000090994 -0.000418783 -0.000222059 + 6 C : 0.000236666 -0.000004782 -0.000092810 + 7 C : 0.000472630 -0.000069215 -0.000031652 + 8 C : 0.000478667 0.000022760 0.000215598 + 9 C : 0.000098005 0.000254831 0.000285812 + 10 C : -0.000123522 0.000283155 0.000247129 + 11 H : -0.000089044 0.000013408 0.000004463 + 12 H : -0.000127532 0.000034228 0.000024197 + 13 H : -0.000104528 -0.000002064 -0.000057602 + 14 H : -0.000054670 0.000033944 -0.000088504 + 15 H : -0.000029761 -0.000143250 -0.000055696 + 16 H : 0.000012484 -0.000148321 -0.000048699 + 17 H : 0.000086540 0.000017236 -0.000064489 + 18 H : 0.000114245 -0.000027763 -0.000021066 + 19 H : 0.000083394 -0.000007171 0.000033423 + 20 H : 0.000117085 0.000004860 0.000065494 + 21 H : 0.000019017 0.000124415 0.000069502 + 22 H : 0.000007667 0.000033876 0.000118067 + 23 H : -0.000037592 0.000040182 0.000110038 + 24 H : -0.000010991 0.000128928 0.000063726 + +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 ... 0.0014643307 +RMS gradient ... 0.0001725730 +MAX gradient ... 0.0005037645 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000124383 -0.000037616 -0.000056878 + 2 C : 0.000144583 0.000034588 0.000054192 + 3 C : -0.000226388 -0.000389151 -0.000166735 + 4 C : -0.000019520 0.000217597 0.000010907 + 5 C : 0.000075736 0.000029468 0.000010610 + 6 C : 0.000215307 -0.000243124 -0.000052124 + 7 C : -0.000129823 0.000096873 0.000005765 + 8 C : -0.000118607 -0.000003411 -0.000123705 + 9 C : -0.000076407 0.000041191 -0.000050618 + 10 C : -0.000060841 0.000068191 0.000035072 + 11 H : -0.000014632 0.000013157 0.000027897 + 12 H : -0.000087087 0.000007936 0.000019837 + 13 H : -0.000041533 0.000000464 0.000021365 + 14 H : 0.000063105 0.000067496 0.000055327 + 15 H : 0.000019059 -0.000009040 0.000002277 + 16 H : -0.000055823 -0.000002050 -0.000018497 + 17 H : -0.000053779 0.000058850 0.000016108 + 18 H : 0.000020633 0.000001461 0.000016216 + 19 H : 0.000011045 0.000028595 0.000031779 + 20 H : 0.000089318 -0.000016059 0.000047816 + 21 H : -0.000002466 0.000005697 0.000038141 + 22 H : 0.000051258 0.000031730 0.000029176 + 23 H : -0.000067377 -0.000022535 -0.000040856 + 24 H : 0.000139855 0.000019692 0.000086928 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003662304 0.0002820859 0.0003235615 + +Norm of the Cartesian gradient ... 0.0007749876 +RMS gradient ... 0.0000913332 +MAX gradient ... 0.0003891508 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.815 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.6%) +RI-J Coulomb gradient .... 0.180 sec ( 22.1%) +XC gradient .... 0.553 sec ( 67.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... -388.630657317 Eh +Current gradient norm .... 0.000774988 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 .... 0.999949559 +Lowest eigenvalues of augmented Hessian: + -0.000002236 0.000690139 0.004476239 0.013451116 0.015904812 +Length of the computed step .... 0.010044414 +The final length of the internal step .... 0.010044414 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009326005 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0029601709 RMS(Int)= 0.0009323928 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001118 +Previously predicted energy change .... -0.000003119 +Actually observed energy change .... -0.000004127 +Ratio of predicted to observed change .... 1.323227614 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000041273 0.0000050000 YES + RMS gradient 0.0000503561 0.0001000000 YES + MAX gradient 0.0002063890 0.0003000000 YES + RMS step 0.0009326005 0.0020000000 YES + MAX step 0.0035526106 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.06 + Max(Dihed) 0.20 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) 1.3439 -0.000033 0.0000 1.3439 + 2. B(C 2,C 1) 1.5077 -0.000135 0.0002 1.5078 + 3. B(C 3,C 2) 1.5139 -0.000159 0.0003 1.5141 + 4. B(C 4,C 3) 1.3474 0.000015 0.0000 1.3474 + 5. B(C 5,C 4) 1.5142 -0.000042 0.0001 1.5143 + 6. B(C 6,C 5) 1.5076 -0.000148 0.0002 1.5077 + 7. B(C 7,C 6) 1.3439 -0.000038 0.0000 1.3439 + 8. B(C 8,C 5) 1.5478 0.000061 -0.0002 1.5475 + 9. B(C 9,C 8) 1.5496 -0.000001 -0.0001 1.5495 + 10. B(C 9,C 2) 1.5482 0.000098 -0.0004 1.5478 + 11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009 + 12. B(H 11,C 0) 1.1013 -0.000003 -0.0000 1.1013 + 13. B(H 12,C 1) 1.1062 -0.000003 -0.0000 1.1061 + 14. B(H 13,C 2) 1.1214 0.000019 -0.0000 1.1213 + 15. B(H 14,C 3) 1.1023 -0.000003 -0.0000 1.1023 + 16. B(H 15,C 4) 1.1022 -0.000019 -0.0000 1.1022 + 17. B(H 16,C 5) 1.1214 0.000017 -0.0000 1.1214 + 18. B(H 17,C 6) 1.1062 -0.000003 -0.0000 1.1062 + 19. B(H 18,C 7) 1.1010 0.000006 -0.0000 1.1010 + 20. B(H 19,C 7) 1.1013 -0.000007 -0.0000 1.1013 + 21. B(H 20,C 8) 1.1092 0.000010 -0.0000 1.1092 + 22. B(H 21,C 8) 1.1092 0.000014 -0.0000 1.1092 + 23. B(H 22,C 9) 1.1092 0.000008 0.0000 1.1092 + 24. B(H 23,C 9) 1.1092 -0.000012 0.0001 1.1092 + 25. A(C 1,C 0,H 10) 120.93 -0.000018 -0.00 120.93 + 26. A(H 10,C 0,H 11) 116.60 -0.000083 0.04 116.64 + 27. A(C 1,C 0,H 11) 122.47 0.000100 -0.04 122.43 + 28. A(C 0,C 1,H 12) 118.44 -0.000066 0.03 118.47 + 29. A(C 2,C 1,H 12) 114.31 0.000025 -0.02 114.29 + 30. A(C 0,C 1,C 2) 127.25 0.000041 -0.02 127.24 + 31. A(C 9,C 2,H 13) 106.58 -0.000064 0.03 106.61 + 32. A(C 3,C 2,C 9) 109.93 -0.000009 0.01 109.94 + 33. A(C 1,C 2,H 13) 106.04 0.000039 -0.01 106.03 + 34. A(C 3,C 2,H 13) 106.08 0.000000 -0.01 106.07 + 35. A(C 1,C 2,C 9) 114.81 -0.000039 0.01 114.83 + 36. A(C 1,C 2,C 3) 112.74 0.000069 -0.03 112.71 + 37. A(C 4,C 3,H 14) 121.61 -0.000051 0.02 121.64 + 38. A(C 2,C 3,C 4) 118.72 0.000059 -0.02 118.71 + 39. A(C 2,C 3,H 14) 119.66 -0.000008 -0.01 119.65 + 40. A(C 5,C 4,H 15) 119.71 0.000065 -0.03 119.68 + 41. A(C 3,C 4,H 15) 121.61 -0.000053 0.02 121.63 + 42. A(C 3,C 4,C 5) 118.68 -0.000011 0.01 118.69 + 43. A(C 4,C 5,C 8) 109.82 -0.000024 0.02 109.84 + 44. A(C 8,C 5,H 16) 106.64 -0.000040 0.01 106.66 + 45. A(C 6,C 5,H 16) 106.00 0.000015 0.00 106.00 + 46. A(C 4,C 5,H 16) 106.14 -0.000002 0.02 106.16 + 47. A(C 4,C 5,C 6) 112.75 0.000083 -0.05 112.70 + 48. A(C 6,C 5,C 8) 114.85 -0.000036 0.00 114.85 + 49. A(C 7,C 6,H 17) 118.42 -0.000052 0.03 118.44 + 50. A(C 5,C 6,H 17) 114.30 0.000007 -0.02 114.28 + 51. A(C 5,C 6,C 7) 127.28 0.000045 -0.01 127.27 + 52. A(C 6,C 7,H 19) 122.51 0.000109 -0.04 122.47 + 53. A(C 6,C 7,H 18) 120.92 -0.000008 -0.01 120.92 + 54. A(H 18,C 7,H 19) 116.57 -0.000101 0.05 116.61 + 55. A(C 5,C 8,C 9) 113.84 0.000016 -0.01 113.83 + 56. A(H 20,C 8,H 21) 106.29 -0.000050 0.04 106.32 + 57. A(C 9,C 8,H 21) 109.52 0.000065 -0.04 109.48 + 58. A(C 5,C 8,H 21) 107.48 -0.000019 0.00 107.48 + 59. A(C 9,C 8,H 20) 110.56 -0.000028 0.00 110.57 + 60. A(C 5,C 8,H 20) 108.83 0.000011 0.00 108.84 + 61. A(C 2,C 9,C 8) 113.86 -0.000025 0.02 113.89 + 62. A(H 22,C 9,H 23) 106.28 0.000036 -0.03 106.26 + 63. A(C 8,C 9,H 23) 110.53 -0.000206 0.05 110.58 + 64. A(C 2,C 9,H 23) 108.84 0.000174 -0.06 108.78 + 65. A(C 8,C 9,H 22) 109.52 0.000070 -0.04 109.47 + 66. A(C 2,C 9,H 22) 107.49 -0.000039 0.05 107.54 + 67. D(H 12,C 1,C 0,H 10) -0.09 -0.000009 0.01 -0.08 + 68. D(C 2,C 1,C 0,H 11) -0.34 0.000007 0.02 -0.32 + 69. D(C 2,C 1,C 0,H 10) 179.52 0.000003 0.02 179.55 + 70. D(H 12,C 1,C 0,H 11) -179.96 -0.000005 0.01 -179.95 + 71. D(C 3,C 2,C 1,C 0) 130.54 0.000003 -0.17 130.37 + 72. D(C 9,C 2,C 1,C 0) 3.60 -0.000012 -0.17 3.43 + 73. D(H 13,C 2,C 1,C 0) -113.80 0.000063 -0.20 -114.00 + 74. D(C 9,C 2,C 1,H 12) -176.77 0.000000 -0.16 -176.93 + 75. D(C 3,C 2,C 1,H 12) -49.83 0.000015 -0.16 -49.99 + 76. D(H 14,C 3,C 2,C 9) 132.96 -0.000008 0.06 133.02 + 77. D(H 14,C 3,C 2,C 1) 3.47 -0.000004 0.06 3.53 + 78. D(C 4,C 3,C 2,C 1) -175.98 0.000004 0.02 -175.96 + 79. D(C 4,C 3,C 2,C 9) -46.48 -0.000000 0.02 -46.46 + 80. D(C 4,C 3,C 2,H 13) 68.38 -0.000079 0.06 68.44 + 81. D(C 5,C 4,C 3,C 2) 0.09 -0.000005 0.02 0.11 + 82. D(H 15,C 4,C 3,H 14) -0.01 0.000002 -0.01 -0.01 + 83. D(H 15,C 4,C 3,C 2) 179.43 -0.000006 0.03 179.46 + 84. D(C 5,C 4,C 3,H 14) -179.34 0.000003 -0.03 -179.37 + 85. D(C 8,C 5,C 4,H 15) -132.79 0.000003 -0.06 -132.85 + 86. D(C 8,C 5,C 4,C 3) 46.56 0.000001 -0.04 46.52 + 87. D(C 6,C 5,C 4,H 15) -3.33 0.000001 -0.08 -3.41 + 88. D(H 16,C 5,C 4,C 3) -68.35 0.000060 -0.07 -68.43 + 89. D(C 6,C 5,C 4,C 3) 176.02 -0.000000 -0.06 175.96 + 90. D(H 17,C 6,C 5,C 8) 176.94 0.000004 0.10 177.04 + 91. D(H 17,C 6,C 5,C 4) 50.11 -0.000005 0.11 50.22 + 92. D(C 7,C 6,C 5,H 16) 114.00 -0.000051 0.14 114.14 + 93. D(C 7,C 6,C 5,C 8) -3.46 0.000009 0.12 -3.34 + 94. D(C 7,C 6,C 5,C 4) -130.29 -0.000000 0.14 -130.15 + 95. D(H 19,C 7,C 6,C 5) 0.36 0.000004 -0.04 0.33 + 96. D(H 18,C 7,C 6,H 17) 0.10 0.000009 -0.01 0.09 + 97. D(H 18,C 7,C 6,C 5) -179.48 0.000004 -0.03 -179.52 + 98. D(H 19,C 7,C 6,H 17) 179.95 0.000009 -0.01 179.94 + 99. D(H 20,C 8,C 5,H 16) -53.66 -0.000007 0.06 -53.60 + 100. D(H 20,C 8,C 5,C 6) 63.44 -0.000035 0.08 63.51 + 101. D(H 20,C 8,C 5,C 4) -168.25 0.000028 0.03 -168.22 + 102. D(C 9,C 8,C 5,H 16) 70.16 -0.000023 0.06 70.22 + 103. D(C 9,C 8,C 5,C 6) -172.75 -0.000052 0.08 -172.67 + 104. D(C 9,C 8,C 5,C 4) -44.44 0.000012 0.03 -44.41 + 105. D(H 22,C 9,C 8,H 21) 0.50 -0.000044 0.07 0.57 + 106. D(H 22,C 9,C 8,H 20) -116.29 -0.000006 0.05 -116.24 + 107. D(H 22,C 9,C 8,C 5) 120.84 -0.000010 0.04 120.88 + 108. D(C 2,C 9,C 8,H 20) 123.34 0.000011 -0.00 123.34 + 109. D(C 2,C 9,C 8,C 5) 0.47 0.000007 -0.00 0.47 + 110. D(H 22,C 9,C 2,H 13) 167.72 -0.000023 -0.02 167.70 + 111. D(H 22,C 9,C 2,C 3) -77.74 -0.000061 -0.01 -77.75 + 112. D(C 2,C 9,C 8,H 21) -119.87 -0.000026 0.02 -119.84 + 113. D(H 22,C 9,C 2,C 1) 50.63 -0.000007 -0.03 50.59 + 114. D(C 8,C 9,C 2,H 13) -70.78 0.000022 -0.03 -70.81 + 115. D(C 8,C 9,C 2,C 3) 43.76 -0.000017 -0.02 43.75 + 116. D(C 8,C 9,C 2,C 1) 172.13 0.000038 -0.04 172.09 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.333 %) +Internal coordinates : 0.000 s ( 0.411 %) +B/P matrices and projection : 0.001 s (16.735 %) +Hessian update/contruction : 0.000 s ( 4.893 %) +Making the step : 0.001 s (14.758 %) +Converting the step to Cartesian: 0.000 s ( 1.311 %) +Storing new data : 0.000 s ( 0.431 %) +Checking convergence : 0.000 s ( 0.431 %) +Final printing : 0.003 s (60.697 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 14 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701044 0.711934 0.034937 + C -2.785436 0.149691 -0.772329 + C -1.288611 0.145244 -0.590529 + C -0.686525 -1.236704 -0.733107 + C 0.633309 -1.393608 -0.511752 + C 1.455221 -0.181173 -0.127770 + C 2.890170 -0.525197 0.181811 + C 3.598990 -0.161687 1.264153 + C 0.725398 0.619536 0.977263 + C -0.790912 0.805397 0.718013 + H -4.774567 0.658252 -0.203227 + H -3.426086 1.246730 0.957540 + H -3.134685 -0.371104 -1.683559 + H -0.872237 0.753949 -1.435216 + H -1.332366 -2.087591 -1.004944 + H 1.119888 -2.379236 -0.593443 + H 1.483936 0.476590 -1.035537 + H 3.387103 -1.141352 -0.590868 + H 4.650201 -0.467401 1.380711 + H 3.171018 0.451551 2.072637 + H 1.223995 1.603269 1.095320 + H 0.873436 0.078183 1.934023 + H -1.366462 0.361888 1.556116 + H -1.053735 1.882835 0.696722 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 + 1 C 6.0000 0 12.011 -5.263711 0.282874 -1.459490 + 2 C 6.0000 0 12.011 -2.435121 0.274471 -1.115937 + 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385372 + 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967072 + 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 + 6 C 6.0000 0 12.011 5.461629 -0.992478 0.343572 + 7 C 6.0000 0 12.011 6.801105 -0.305543 2.388903 + 8 C 6.0000 0 12.011 1.370803 1.170753 1.846759 + 9 C 6.0000 0 12.011 -1.494606 1.521981 1.356847 + 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 + 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809489 + 12 H 1.0000 0 1.008 -5.923695 -0.701285 -3.181465 + 13 H 1.0000 0 1.008 -1.648290 1.424758 -2.712166 + 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 + 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121444 + 16 H 1.0000 0 1.008 2.804233 0.900624 -1.956882 + 17 H 1.0000 0 1.008 6.400697 -2.156842 -1.116578 + 18 H 1.0000 0 1.008 8.787607 -0.883261 2.609165 + 19 H 1.0000 0 1.008 5.992355 0.853307 3.916717 + 20 H 1.0000 0 1.008 2.313015 3.029739 2.069854 + 21 H 1.0000 0 1.008 1.650554 0.147745 3.654775 + 22 H 1.0000 0 1.008 -2.582238 0.683869 2.940632 + 23 H 1.0000 0 1.008 -1.991270 3.558043 1.316614 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343924654620 0.00000000 0.00000000 + C 2 1 0 1.507831931394 127.23824542 0.00000000 + C 3 2 1 1.514138904185 112.71066088 130.36951005 + C 4 3 2 1.347434421066 118.70552075 184.04370166 + C 5 4 3 1.514258832175 118.69093162 0.10928088 + C 6 5 4 1.507737040399 112.70283741 175.95722714 + C 7 6 5 1.343886047293 127.27392768 229.84903800 + C 6 5 4 1.547537650556 109.83850641 46.51809237 + C 3 2 1 1.547833079750 114.82647548 3.43225332 + H 1 2 3 1.100933828150 120.92985196 179.54578804 + H 1 2 3 1.101274700367 122.43108190 359.68049724 + H 2 1 3 1.106137986242 118.46995680 180.37346862 + H 3 2 1 1.121332402308 106.03259387 245.99888734 + H 4 3 2 1.102276518261 119.65524431 3.52898394 + H 5 4 3 1.102222760747 121.62538015 179.46017972 + H 6 5 4 1.121391360967 106.15716725 291.57271480 + H 7 6 5 1.106174311684 114.28145238 50.22509981 + H 8 7 6 1.100950958930 120.91504198 180.48062751 + H 8 7 6 1.101302547424 122.47258234 0.32632537 + H 9 6 5 1.109173683609 108.83835599 191.77653919 + H 9 6 5 1.109220040994 107.48477675 77.01667254 + H 10 3 2 1.109222728097 107.54122107 50.59384681 + H 10 3 2 1.109234676450 108.77555649 295.91425012 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539649541857 0.00000000 0.00000000 + C 2 1 0 2.849389406317 127.23824542 0.00000000 + C 3 2 1 2.861307857625 112.71066088 130.36951005 + C 4 3 2 2.546282039233 118.70552075 184.04370166 + C 5 4 3 2.861534488681 118.69093162 0.10928088 + C 6 5 4 2.849210088322 112.70283741 175.95722714 + C 7 6 5 2.539576584581 127.27392768 229.84903800 + C 6 5 4 2.924422341482 109.83850641 46.51809237 + C 3 2 1 2.924980621751 114.82647548 3.43225332 + H 1 2 3 2.080463426772 120.92985196 179.54578804 + H 1 2 3 2.081107581909 122.43108190 359.68049724 + H 2 1 3 2.090297860324 118.46995680 180.37346862 + H 3 2 1 2.119011145453 106.03259387 245.99888734 + H 4 3 2 2.083000743365 119.65524431 3.52898394 + H 5 4 3 2.082899156387 121.62538015 179.46017972 + H 6 5 4 2.119122561173 106.15716725 291.57271480 + H 7 6 5 2.090366505462 114.28145238 50.22509981 + H 8 7 6 2.080495799256 120.91504198 180.48062751 + H 8 7 6 2.081160205220 122.47258234 0.32632537 + H 9 6 5 2.096034496973 108.83835599 191.77653919 + H 9 6 5 2.096122099736 107.48477675 77.01667254 + H 10 3 2 2.096127177624 107.54122107 50.59384681 + H 10 3 2 2.096149756739 108.77555649 295.91425012 + +--------------------- +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 ... 4735 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11870 + la=0 lb=0: 1566 shell pairs + la=1 lb=0: 1782 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597750575842 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.335e-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 ... 104617 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 498.5977505758 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: 12.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6062619242664482 0.00e+00 9.86e-05 7.53e-04 1.36e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -388.6062686936612067 -6.77e-06 5.27e-05 3.09e-04 1.33e-04 0.1 + 3 -388.6062693893555320 -6.96e-07 1.71e-05 1.46e-04 3.52e-05 0.1 + 4 -388.6062693046087020 8.47e-08 1.22e-05 1.18e-04 8.94e-05 0.1 + 5 -388.6062694119582943 -1.07e-07 5.54e-06 4.30e-05 8.50e-06 0.1 + 6 -388.6062694024176949 9.54e-09 3.37e-06 2.87e-05 1.14e-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 : -388.60626941231402 Eh -10574.51419 eV + +Components: +Nuclear Repulsion : 498.59775057584164 Eh 13567.53455 eV +Electronic Energy : -887.20401998815566 Eh -24142.04874 eV +One Electron Energy: -1511.32117271591346 Eh -41125.13987 eV +Two Electron Energy: 624.11715272775780 Eh 16983.09113 eV + +Virial components: +Potential Energy : -772.48788891317020 Eh -21020.46412 eV +Kinetic Energy : 383.88161950085617 Eh 10445.94993 eV +Virial Ratio : 2.01230757002016 + +DFT components: +N(Alpha) : 37.000030401834 electrons +N(Beta) : 37.000030401834 electrons +N(Total) : 74.000060803669 electrons +E(X) : -56.310649749950 Eh +E(C) : -2.428401282901 Eh +E(XC) : -58.739051032852 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.5406e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8703e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3750e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.5646e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1400e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1825e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.911415 -269.7033 + 1 2.0000 -9.911345 -269.7014 + 2 2.0000 -9.901654 -269.4377 + 3 2.0000 -9.901619 -269.4368 + 4 2.0000 -9.898175 -269.3430 + 5 2.0000 -9.898049 -269.3396 + 6 2.0000 -9.895111 -269.2597 + 7 2.0000 -9.894703 -269.2486 + 8 2.0000 -9.891656 -269.1656 + 9 2.0000 -9.891643 -269.1653 + 10 2.0000 -0.766005 -20.8440 + 11 2.0000 -0.717669 -19.5288 + 12 2.0000 -0.675147 -18.3717 + 13 2.0000 -0.661475 -17.9997 + 14 2.0000 -0.630032 -17.1440 + 15 2.0000 -0.569135 -15.4870 + 16 2.0000 -0.544473 -14.8159 + 17 2.0000 -0.490990 -13.3605 + 18 2.0000 -0.488422 -13.2906 + 19 2.0000 -0.440944 -11.9987 + 20 2.0000 -0.436692 -11.8830 + 21 2.0000 -0.429941 -11.6993 + 22 2.0000 -0.402733 -10.9589 + 23 2.0000 -0.401705 -10.9310 + 24 2.0000 -0.366004 -9.9595 + 25 2.0000 -0.364638 -9.9223 + 26 2.0000 -0.350330 -9.5330 + 27 2.0000 -0.342653 -9.3241 + 28 2.0000 -0.334824 -9.1110 + 29 2.0000 -0.322455 -8.7744 + 30 2.0000 -0.304404 -8.2833 + 31 2.0000 -0.285405 -7.7663 + 32 2.0000 -0.277278 -7.5451 + 33 2.0000 -0.267362 -7.2753 + 34 2.0000 -0.232981 -6.3397 + 35 2.0000 -0.225954 -6.1485 + 36 2.0000 -0.213286 -5.8038 + 37 0.0000 -0.025372 -0.6904 + 38 0.0000 -0.022951 -0.6245 + 39 0.0000 -0.018948 -0.5156 + 40 0.0000 0.039002 1.0613 + 41 0.0000 0.052970 1.4414 + 42 0.0000 0.054737 1.4895 + 43 0.0000 0.060278 1.6402 + 44 0.0000 0.075282 2.0485 + 45 0.0000 0.076517 2.0821 + 46 0.0000 0.086624 2.3572 + 47 0.0000 0.111816 3.0427 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.048815 + 1 C : -0.053460 + 2 C : 0.003540 + 3 C : -0.061738 + 4 C : -0.061437 + 5 C : 0.002907 + 6 C : -0.053243 + 7 C : -0.049114 + 8 C : 0.024559 + 9 C : 0.024090 + 10 H : 0.027487 + 11 H : 0.028339 + 12 H : 0.007554 + 13 H : 0.035713 + 14 H : 0.000785 + 15 H : 0.000806 + 16 H : 0.035569 + 17 H : 0.007563 + 18 H : 0.027489 + 19 H : 0.028354 + 20 H : 0.017833 + 21 H : 0.018678 + 22 H : 0.018812 + 23 H : 0.017728 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.127678 s : 3.127678 + pz : 0.966135 p : 2.898386 + px : 0.932988 + py : 0.999262 + dz2 : 0.005632 d : 0.022751 + dxz : 0.005140 + dyz : 0.003537 + dx2y2 : 0.005244 + dxy : 0.003198 + + 1 C s : 3.172337 s : 3.172337 + pz : 0.930225 p : 2.849268 + px : 0.966105 + py : 0.952938 + dz2 : 0.006368 d : 0.031855 + dxz : 0.008306 + dyz : 0.003661 + dx2y2 : 0.006885 + dxy : 0.006635 + + 2 C s : 2.971384 s : 2.971384 + pz : 1.037755 p : 2.984039 + px : 0.958193 + py : 0.988090 + dz2 : 0.007563 d : 0.041037 + dxz : 0.007532 + dyz : 0.008896 + dx2y2 : 0.009033 + dxy : 0.008013 + + 3 C s : 3.216928 s : 3.216928 + pz : 0.991099 p : 2.814191 + px : 0.932055 + py : 0.891037 + dz2 : 0.002271 d : 0.030619 + dxz : 0.005307 + dyz : 0.003422 + dx2y2 : 0.008825 + dxy : 0.010794 + + 4 C s : 3.217019 s : 3.217019 + pz : 0.997001 p : 2.813808 + px : 0.944347 + py : 0.872459 + dz2 : 0.002610 d : 0.030609 + dxz : 0.005992 + dyz : 0.002656 + dx2y2 : 0.008824 + dxy : 0.010528 + + 5 C s : 2.972076 s : 2.972076 + pz : 1.029326 p : 2.983966 + px : 0.960039 + py : 0.994601 + dz2 : 0.007411 d : 0.041051 + dxz : 0.006623 + dyz : 0.009473 + dx2y2 : 0.008752 + dxy : 0.008791 + + 6 C s : 3.172098 s : 3.172098 + pz : 0.936024 p : 2.849282 + px : 0.958225 + py : 0.955033 + dz2 : 0.006520 d : 0.031864 + dxz : 0.009107 + dyz : 0.005634 + dx2y2 : 0.004948 + dxy : 0.005655 + + 7 C s : 3.127778 s : 3.127778 + pz : 0.985301 p : 2.898580 + px : 0.925961 + py : 0.987318 + dz2 : 0.006105 d : 0.022755 + dxz : 0.005661 + dyz : 0.004710 + dx2y2 : 0.003509 + dxy : 0.002769 + + 8 C s : 2.984078 s : 2.984078 + pz : 1.016362 p : 2.960425 + px : 0.971265 + py : 0.972798 + dz2 : 0.006768 d : 0.030938 + dxz : 0.005553 + dyz : 0.005395 + dx2y2 : 0.006334 + dxy : 0.006887 + + 9 C s : 2.984465 s : 2.984465 + pz : 0.987743 p : 2.960524 + px : 0.988726 + py : 0.984054 + dz2 : 0.006683 d : 0.030922 + dxz : 0.007396 + dyz : 0.004225 + dx2y2 : 0.007479 + dxy : 0.005138 + + 10 H s : 0.949407 s : 0.949407 + pz : 0.004921 p : 0.023107 + px : 0.013253 + py : 0.004932 + + 11 H s : 0.948302 s : 0.948302 + pz : 0.011128 p : 0.023360 + px : 0.005138 + py : 0.007094 + + 12 H s : 0.970292 s : 0.970292 + pz : 0.010748 p : 0.022154 + px : 0.004751 + py : 0.006655 + + 13 H s : 0.942455 s : 0.942455 + pz : 0.009176 p : 0.021832 + px : 0.005539 + py : 0.007116 + + 14 H s : 0.976812 s : 0.976812 + pz : 0.005635 p : 0.022403 + px : 0.007259 + py : 0.009509 + + 15 H s : 0.976785 s : 0.976785 + pz : 0.005050 p : 0.022409 + px : 0.005680 + py : 0.011679 + + 16 H s : 0.942614 s : 0.942614 + pz : 0.009884 p : 0.021817 + px : 0.004500 + py : 0.007432 + + 17 H s : 0.970282 s : 0.970282 + pz : 0.008727 p : 0.022154 + px : 0.005945 + py : 0.007482 + + 18 H s : 0.949405 s : 0.949405 + pz : 0.004507 p : 0.023106 + px : 0.012981 + py : 0.005618 + + 19 H s : 0.948296 s : 0.948296 + pz : 0.009451 p : 0.023351 + px : 0.006107 + py : 0.007793 + + 20 H s : 0.960309 s : 0.960309 + pz : 0.004776 p : 0.021857 + px : 0.005854 + py : 0.011227 + + 21 H s : 0.959320 s : 0.959320 + pz : 0.010670 p : 0.022003 + px : 0.004427 + py : 0.006905 + + 22 H s : 0.959170 s : 0.959170 + pz : 0.009155 p : 0.022018 + px : 0.006554 + py : 0.006309 + + 23 H s : 0.960413 s : 0.960413 + pz : 0.004566 p : 0.021859 + px : 0.004754 + py : 0.012539 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.075648 + 1 C : -0.025761 + 2 C : -0.048485 + 3 C : -0.035892 + 4 C : -0.035830 + 5 C : -0.048536 + 6 C : -0.025761 + 7 C : -0.075688 + 8 C : -0.033089 + 9 C : -0.033184 + 10 H : 0.029121 + 11 H : 0.024956 + 12 H : 0.029252 + 13 H : 0.049131 + 14 H : 0.027579 + 15 H : 0.027602 + 16 H : 0.048996 + 17 H : 0.029271 + 18 H : 0.029123 + 19 H : 0.024966 + 20 H : 0.028821 + 21 H : 0.030113 + 22 H : 0.030125 + 23 H : 0.028820 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.894565 s : 2.894565 + pz : 1.045008 p : 3.116752 + px : 1.051410 + py : 1.020333 + dz2 : 0.015137 d : 0.064331 + dxz : 0.015741 + dyz : 0.009838 + dx2y2 : 0.014864 + dxy : 0.008751 + + 1 C s : 2.885904 s : 2.885904 + pz : 1.033630 p : 3.054539 + px : 1.039979 + py : 0.980930 + dz2 : 0.017244 d : 0.085318 + dxz : 0.022980 + dyz : 0.010000 + dx2y2 : 0.019010 + dxy : 0.016084 + + 2 C s : 2.841219 s : 2.841219 + pz : 1.037193 p : 3.104355 + px : 1.028219 + py : 1.038942 + dz2 : 0.019681 d : 0.102912 + dxz : 0.017006 + dyz : 0.022238 + dx2y2 : 0.025222 + dxy : 0.018765 + + 3 C s : 2.884924 s : 2.884924 + pz : 0.985472 p : 3.067854 + px : 1.069584 + py : 1.012798 + dz2 : 0.005564 d : 0.083114 + dxz : 0.011879 + dyz : 0.006969 + dx2y2 : 0.026583 + dxy : 0.032119 + + 4 C s : 2.884934 s : 2.884934 + pz : 0.984616 p : 3.067794 + px : 1.066013 + py : 1.017165 + dz2 : 0.006056 d : 0.083102 + dxz : 0.013467 + dyz : 0.005328 + dx2y2 : 0.026620 + dxy : 0.031631 + + 5 C s : 2.841240 s : 2.841240 + pz : 1.038715 p : 3.104350 + px : 1.024227 + py : 1.041408 + dz2 : 0.017371 d : 0.102946 + dxz : 0.015649 + dyz : 0.025144 + dx2y2 : 0.021431 + dxy : 0.023350 + + 6 C s : 2.885872 s : 2.885872 + pz : 1.052378 p : 3.054552 + px : 1.023938 + py : 0.978236 + dz2 : 0.017748 d : 0.085338 + dxz : 0.025894 + dyz : 0.014257 + dx2y2 : 0.014080 + dxy : 0.013358 + + 7 C s : 2.894566 s : 2.894566 + pz : 1.055419 p : 3.116785 + px : 1.042640 + py : 1.018726 + dz2 : 0.016482 d : 0.064338 + dxz : 0.017720 + dyz : 0.012409 + dx2y2 : 0.010330 + dxy : 0.007397 + + 8 C s : 2.851721 s : 2.851721 + pz : 1.039787 p : 3.100900 + px : 1.012121 + py : 1.048992 + dz2 : 0.017476 d : 0.080467 + dxz : 0.013619 + dyz : 0.015396 + dx2y2 : 0.017408 + dxy : 0.016568 + + 9 C s : 2.851769 s : 2.851769 + pz : 1.030488 p : 3.100989 + px : 1.017934 + py : 1.052566 + dz2 : 0.017497 d : 0.080426 + dxz : 0.018663 + dyz : 0.011447 + dx2y2 : 0.021454 + dxy : 0.011365 + + 10 H s : 0.903957 s : 0.903957 + pz : 0.013774 p : 0.066922 + px : 0.039307 + py : 0.013841 + + 11 H s : 0.906648 s : 0.906648 + pz : 0.033591 p : 0.068395 + px : 0.013702 + py : 0.021103 + + 12 H s : 0.905022 s : 0.905022 + pz : 0.031675 p : 0.065725 + px : 0.014717 + py : 0.019334 + + 13 H s : 0.884812 s : 0.884812 + pz : 0.027940 p : 0.066057 + px : 0.016890 + py : 0.021227 + + 14 H s : 0.904222 s : 0.904222 + pz : 0.016620 p : 0.068199 + px : 0.020894 + py : 0.030686 + + 15 H s : 0.904188 s : 0.904188 + pz : 0.015053 p : 0.068210 + px : 0.016395 + py : 0.036761 + + 16 H s : 0.884972 s : 0.884972 + pz : 0.030373 p : 0.066032 + px : 0.013156 + py : 0.022504 + + 17 H s : 0.905014 s : 0.905014 + pz : 0.025359 p : 0.065715 + px : 0.018189 + py : 0.022167 + + 18 H s : 0.903960 s : 0.903960 + pz : 0.011991 p : 0.066917 + px : 0.038760 + py : 0.016166 + + 19 H s : 0.906662 s : 0.906662 + pz : 0.027825 p : 0.068372 + px : 0.017030 + py : 0.023517 + + 20 H s : 0.905488 s : 0.905488 + pz : 0.013350 p : 0.065691 + px : 0.018110 + py : 0.034230 + + 21 H s : 0.903735 s : 0.903735 + pz : 0.033624 p : 0.066152 + px : 0.013027 + py : 0.019502 + + 22 H s : 0.903702 s : 0.903702 + pz : 0.028850 p : 0.066173 + px : 0.020045 + py : 0.017278 + + 23 H s : 0.905502 s : 0.905502 + pz : 0.013086 p : 0.065679 + px : 0.014116 + py : 0.038477 + + + + ***************************** + * 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 6.0488 6.0000 -0.0488 3.9512 3.9512 0.0000 + 1 C 6.0535 6.0000 -0.0535 4.0543 4.0543 -0.0000 + 2 C 5.9965 6.0000 0.0035 4.0245 4.0245 0.0000 + 3 C 6.0617 6.0000 -0.0617 3.9054 3.9054 0.0000 + 4 C 6.0614 6.0000 -0.0614 3.9053 3.9053 -0.0000 + 5 C 5.9971 6.0000 0.0029 4.0245 4.0245 -0.0000 + 6 C 6.0532 6.0000 -0.0532 4.0545 4.0545 0.0000 + 7 C 6.0491 6.0000 -0.0491 3.9515 3.9515 0.0000 + 8 C 5.9754 6.0000 0.0246 4.1001 4.1001 0.0000 + 9 C 5.9759 6.0000 0.0241 4.1000 4.1000 0.0000 + 10 H 0.9725 1.0000 0.0275 0.9728 0.9728 -0.0000 + 11 H 0.9717 1.0000 0.0283 0.9880 0.9880 -0.0000 + 12 H 0.9924 1.0000 0.0076 0.9800 0.9800 -0.0000 + 13 H 0.9643 1.0000 0.0357 0.9699 0.9699 0.0000 + 14 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000 + 15 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000 + 16 H 0.9644 1.0000 0.0356 0.9699 0.9699 -0.0000 + 17 H 0.9924 1.0000 0.0076 0.9799 0.9799 0.0000 + 18 H 0.9725 1.0000 0.0275 0.9728 0.9728 0.0000 + 19 H 0.9716 1.0000 0.0284 0.9880 0.9880 0.0000 + 20 H 0.9822 1.0000 0.0178 0.9730 0.9730 0.0000 + 21 H 0.9813 1.0000 0.0187 0.9833 0.9833 0.0000 + 22 H 0.9812 1.0000 0.0188 0.9833 0.9833 0.0000 + 23 H 0.9823 1.0000 0.0177 0.9729 0.9729 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0133 B( 0-C , 10-H ) : 0.9372 B( 0-C , 11-H ) : 0.9318 +B( 1-C , 2-C ) : 1.0053 B( 1-C , 12-H ) : 0.9489 B( 2-C , 3-C ) : 1.0042 +B( 2-C , 9-C ) : 1.1100 B( 2-C , 13-H ) : 0.8446 B( 3-C , 4-C ) : 1.8506 +B( 3-C , 14-H ) : 0.9782 B( 4-C , 5-C ) : 1.0035 B( 4-C , 15-H ) : 0.9783 +B( 5-C , 6-C ) : 1.0055 B( 5-C , 8-C ) : 1.1106 B( 5-C , 16-H ) : 0.8448 +B( 6-C , 7-C ) : 2.0135 B( 6-C , 17-H ) : 0.9488 B( 7-C , 18-H ) : 0.9372 +B( 7-C , 19-H ) : 0.9319 B( 8-C , 9-C ) : 1.0865 B( 8-C , 20-H ) : 0.9156 +B( 8-C , 21-H ) : 0.9135 B( 9-C , 22-H ) : 0.9137 B( 9-C , 23-H ) : 0.9157 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.291 sec +Sum of individual times .... 1.170 sec ( 90.7%) + +SCF preparation .... 0.406 sec ( 31.4%) +Fock matrix formation .... 0.673 sec ( 52.1%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.279 sec ( 41.5% of F) + XC integration .... 0.468 sec ( 69.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.138 sec ( 29.6% of XC) + Density eval. .... 0.080 sec ( 17.2% of XC) + XC-Functional eval. .... 0.022 sec ( 4.7% of XC) + XC-Potential eval. .... 0.090 sec ( 19.2% 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 .... 0.031 sec ( 2.4%) +Orbital Transformation .... 0.006 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.008 sec ( 0.6%) +SOSCF solution .... 0.036 sec ( 2.8%) +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.024389289 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.630658701784 +------------------------- -------------------- + + *** 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 ... 0.007832 -0.165224 0.119173 + +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 : -388.6062694123140204 Eh +Basis : AO + X Y Z +Electronic contribution: 0.128688004 -2.057891988 -2.219333457 +Nuclear contribution : -0.101873529 2.149010274 2.123450632 + ----------------------------------------- +Total Dipole Moment : 0.026814475 0.091118286 -0.095882825 + ----------------------------------------- +Magnitude (a.u.) : 0.134963233 +Magnitude (Debye) : 0.343049276 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122842 0.023140 0.020286 +Rotational constants in MHz : 3682.712652 693.709695 608.146956 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000209 -0.004734 0.134880 +x,y,z [Debye]: 0.000530 -0.012034 0.342838 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.1 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.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 ... 80.681 sec (= 1.345 min) +Startup calculation ... 16.412 sec (= 0.274 min) 20.3 % +SCF iterations ... 42.526 sec (= 0.709 min) 52.7 % +Property calculations ... 0.689 sec (= 0.011 min) 0.9 % +SCF Gradient evaluation ... 20.976 sec (= 0.350 min) 26.0 % +Geometry relaxation ... 0.079 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 30 seconds 808 msec diff --git a/Butadien/p_{0,16}/orca_sscc.out b/Butadien/p_{0,16}/orca_sscc.out new file mode 100644 index 0000000..66d4ff5 --- /dev/null +++ b/Butadien/p_{0,16}/orca_sscc.out @@ -0,0 +1,5304 @@ + + ***************** + * 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 14:16:44 2026 + * Host name: algochem-pc1 + * Process ID: 75573 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.701044 0.711934 0.034937 + C -2.785436 0.149691 -0.772329 + C -1.288611 0.145244 -0.590529 + C -0.686525 -1.236704 -0.733107 + C 0.633309 -1.393608 -0.511752 + C 1.455221 -0.181173 -0.127770 + C 2.890170 -0.525197 0.181811 + C 3.598990 -0.161687 1.264153 + C 0.725398 0.619536 0.977263 + C -0.790912 0.805397 0.718013 + H -4.774567 0.658252 -0.203227 + H -3.426086 1.246730 0.957540 + H -3.134685 -0.371104 -1.683559 + H -0.872237 0.753949 -1.435216 + H -1.332366 -2.087591 -1.004944 + H 1.119888 -2.379236 -0.593443 + H 1.483936 0.476590 -1.035537 + H 3.387103 -1.141352 -0.590868 + H 4.650201 -0.467401 1.380711 + H 3.171018 0.451551 2.072637 + H 1.223995 1.603269 1.095320 + H 0.873436 0.078183 1.934023 + H -1.366462 0.361888 1.556116 + H -1.053735 1.882835 0.696722 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 + 1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490 + 2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938 + 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371 + 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071 + 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 + 6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573 + 7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903 + 8 C 6.0000 0 12.011 1.370804 1.170753 1.846759 + 9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848 + 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 + 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488 + 12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465 + 13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165 + 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 + 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445 + 16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881 + 17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579 + 18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166 + 19 H 1.0000 0 1.008 5.992356 0.853308 3.916716 + 20 H 1.0000 0 1.008 2.313015 3.029739 2.069855 + 21 H 1.0000 0 1.008 1.650555 0.147744 3.654774 + 22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633 + 23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343924698586 0.00000000 0.00000000 + C 2 1 0 1.507831587557 127.23825111 0.00000000 + C 3 2 1 1.514138802153 112.71069491 130.36946556 + C 4 3 2 1.347434112971 118.70554923 184.04371481 + C 5 4 3 1.514258941295 118.69094124 0.10927023 + C 6 5 4 1.507737225361 112.70284938 175.95721286 + C 7 6 5 1.343885976363 127.27394462 229.84904600 + C 6 5 4 1.547538188575 109.83848112 46.51812503 + C 3 2 1 1.547833467714 114.82645125 3.43225394 + H 1 2 3 1.100933912435 120.92982749 179.54579197 + H 1 2 3 1.101274243315 122.43109405 359.68054297 + H 2 1 3 1.106138512541 118.46995159 180.37342738 + H 3 2 1 1.121331892381 106.03264586 245.99888101 + H 4 3 2 1.102277024445 119.65523307 3.52901425 + H 5 4 3 1.102222798306 121.62538027 179.46023879 + H 6 5 4 1.121390940610 106.15719841 291.57277364 + H 7 6 5 1.106174591805 114.28140932 50.22516044 + H 8 7 6 1.100950218530 120.91508133 180.48067285 + H 8 7 6 1.101302526867 122.47257165 0.32631520 + H 9 6 5 1.109174034562 108.83835445 191.77654502 + H 9 6 5 1.109219553404 107.48474792 77.01665794 + H 10 3 2 1.109222553949 107.54126646 50.59382888 + H 10 3 2 1.109234817275 108.77552168 295.91421617 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539649624940 0.00000000 0.00000000 + C 2 1 0 2.849388756558 127.23825111 0.00000000 + C 3 2 1 2.861307664812 112.71069491 130.36946556 + C 4 3 2 2.546281457018 118.70554923 184.04371481 + C 5 4 3 2.861534694890 118.69094124 0.10927023 + C 6 5 4 2.849210437850 112.70284938 175.95721286 + C 7 6 5 2.539576450543 127.27394462 229.84904600 + C 6 5 4 2.924423358192 109.83848112 46.51812503 + C 3 2 1 2.924981354896 114.82645125 3.43225394 + H 1 2 3 2.080463586048 120.92982749 179.54579197 + H 1 2 3 2.081106718207 122.43109405 359.68054297 + H 2 1 3 2.090298854885 118.46995159 180.37342738 + H 3 2 1 2.119010181831 106.03264586 245.99888101 + H 4 3 2 2.083001699914 119.65523307 3.52901425 + H 5 4 3 2.082899227363 121.62538027 179.46023879 + H 6 5 4 2.119121766814 106.15719841 291.57277364 + H 7 6 5 2.090367034814 114.28140932 50.22516044 + H 8 7 6 2.080494400102 120.91508133 180.48067285 + H 8 7 6 2.081160166374 122.47257165 0.32631520 + H 9 6 5 2.096035160179 108.83835445 191.77654502 + H 9 6 5 2.096121178323 107.48474792 77.01665794 + H 10 3 2 2.096126848533 107.54126646 50.59382888 + H 10 3 2 2.096150022859 108.77552168 295.91421617 + +--------------------- +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 ... 69724 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 102478 + la=0 lb=0: 10477 shell pairs + la=1 lb=0: 16788 shell pairs + la=1 lb=1: 6864 shell pairs + la=2 lb=0: 10208 shell pairs + la=2 lb=1: 8267 shell pairs + la=2 lb=2: 2496 shell pairs + la=3 lb=0: 4771 shell pairs + la=3 lb=1: 3853 shell pairs + la=3 lb=2: 2291 shell pairs + la=3 lb=3: 576 shell pairs + la=4 lb=0: 1202 shell pairs + la=4 lb=1: 982 shell pairs + la=4 lb=2: 611 shell pairs + la=4 lb=3: 297 shell pairs + la=4 lb=4: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 91.57 + MB left = 4004.43 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597730673316 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.909e-06 +Time for diagonalization ... 0.197 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.141 sec +Total time needed ... 0.352 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 ... 109480 +Total number of batches ... 1722 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4562 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 8.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 194.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7362 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1452 + Nuclear Repulsion ENuc .... 498.5977306733 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 ( 0.5 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.5 sec) + promolecular density results + # of electrons = 73.987057736 + EX = -55.175774211 + EC = -2.414196001 + EX+EC = -57.589970212 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.3 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.8 sec +Maximum memory used throughout the entire GUESS-calculation: 163.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.7979275704256565 0.00e+00 6.72e-04 2.92e-02 1.49e-01 0.700 7.7 + 2 -388.9228063732845726 -1.25e-01 5.12e-04 1.74e-02 7.09e-02 0.700 7.6 + ***Turning on AO-DIIS*** + 3 -388.9677812631089751 -4.50e-02 2.38e-04 5.51e-03 2.20e-02 0.700 7.1 + 4 -388.9936902260259899 -2.59e-02 4.39e-04 1.05e-02 9.70e-03 0.000 6.8 + 5 -389.0519884741891588 -5.83e-02 1.05e-04 3.40e-03 6.31e-03 0.000 8.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0526256683459110 -6.37e-04 4.83e-05 1.18e-03 1.46e-03 9.1 + *** Restarting incremental Fock matrix formation *** + 7 -389.0526762124424636 -5.05e-05 5.92e-05 1.30e-03 3.05e-04 8.9 + 8 -389.0526732169087722 3.00e-06 1.85e-05 4.47e-04 8.29e-04 7.4 + 9 -389.0526821424577406 -8.93e-06 2.16e-05 4.57e-04 3.03e-04 6.9 + 10 -389.0526816839455364 4.59e-07 5.01e-06 1.24e-04 1.27e-04 7.4 + 11 -389.0526839207751095 -2.24e-06 3.94e-06 7.41e-05 2.45e-05 7.4 + 12 -389.0526841358617389 -2.15e-07 1.86e-06 6.89e-05 1.81e-05 6.7 + 13 -389.0526839677095836 1.68e-07 1.80e-06 7.09e-05 4.75e-06 6.3 + 14 -389.0526840413439800 -7.36e-08 1.03e-06 3.89e-05 2.93e-06 6.6 + 15 -389.0526841001341722 -5.88e-08 2.56e-06 1.01e-04 1.34e-06 6.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.05268414635731 Eh -10586.66175 eV + +Components: +Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV +Electronic Energy : -887.65041481967319 Eh -24154.19576 eV +One Electron Energy: -1511.96482705471612 Eh -41142.65460 eV +Two Electron Energy: 624.31441223504294 Eh 16988.45883 eV + +Virial components: +Potential Energy : -775.84881925810498 Eh -21111.91968 eV +Kinetic Energy : 386.79613511174767 Eh 10525.25793 eV +Virial Ratio : 2.00583394928173 + +DFT components: +N(Alpha) : 37.000048248159 electrons +N(Beta) : 37.000048248159 electrons +N(Total) : 74.000096496317 electrons +E(X) : -56.435363849630 Eh +E(C) : -2.408183746192 Eh +E(XC) : -58.843547595822 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.8790e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0119e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5642e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4592e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3378e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.3212e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.905114 -269.5319 + 1 2.0000 -9.905091 -269.5312 + 2 2.0000 -9.894871 -269.2531 + 3 2.0000 -9.894840 -269.2523 + 4 2.0000 -9.889721 -269.1130 + 5 2.0000 -9.889615 -269.1101 + 6 2.0000 -9.888363 -269.0760 + 7 2.0000 -9.887753 -269.0594 + 8 2.0000 -9.881986 -268.9025 + 9 2.0000 -9.881985 -268.9025 + 10 2.0000 -0.775262 -21.0960 + 11 2.0000 -0.727852 -19.8058 + 12 2.0000 -0.686151 -18.6711 + 13 2.0000 -0.671324 -18.2677 + 14 2.0000 -0.640353 -17.4249 + 15 2.0000 -0.578224 -15.7343 + 16 2.0000 -0.552576 -15.0364 + 17 2.0000 -0.498230 -13.5575 + 18 2.0000 -0.497135 -13.5277 + 19 2.0000 -0.448070 -12.1926 + 20 2.0000 -0.441204 -12.0058 + 21 2.0000 -0.433888 -11.8067 + 22 2.0000 -0.407058 -11.0766 + 23 2.0000 -0.406293 -11.0558 + 24 2.0000 -0.369745 -10.0613 + 25 2.0000 -0.368488 -10.0271 + 26 2.0000 -0.354512 -9.6468 + 27 2.0000 -0.346448 -9.4273 + 28 2.0000 -0.338146 -9.2014 + 29 2.0000 -0.326389 -8.8815 + 30 2.0000 -0.307777 -8.3750 + 31 2.0000 -0.288508 -7.8507 + 32 2.0000 -0.280640 -7.6366 + 33 2.0000 -0.270569 -7.3625 + 34 2.0000 -0.238046 -6.4776 + 35 2.0000 -0.231091 -6.2883 + 36 2.0000 -0.218276 -5.9396 + 37 0.0000 -0.035972 -0.9788 + 38 0.0000 -0.034774 -0.9462 + 39 0.0000 -0.029943 -0.8148 + 40 0.0000 -0.010161 -0.2765 + 41 0.0000 -0.000318 -0.0086 + 42 0.0000 0.002224 0.0605 + 43 0.0000 0.003667 0.0998 + 44 0.0000 0.021059 0.5731 + 45 0.0000 0.021287 0.5792 + 46 0.0000 0.027675 0.7531 + 47 0.0000 0.039903 1.0858 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.236328 + 1 C : -0.118104 + 2 C : 0.039274 + 3 C : -0.147187 + 4 C : -0.143665 + 5 C : 0.035106 + 6 C : -0.117006 + 7 C : -0.236330 + 8 C : -0.201257 + 9 C : -0.202036 + 10 H : 0.104947 + 11 H : 0.092475 + 12 H : 0.083792 + 13 H : 0.094638 + 14 H : 0.083144 + 15 H : 0.083150 + 16 H : 0.094873 + 17 H : 0.083389 + 18 H : 0.104864 + 19 H : 0.092006 + 20 H : 0.116629 + 21 H : 0.089914 + 22 H : 0.087153 + 23 H : 0.116559 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.234233 s : 3.234233 + pz : 0.977211 p : 2.936180 + px : 0.982340 + py : 0.976629 + dz2 : 0.015513 d : 0.060045 + dxz : 0.010484 + dyz : 0.010571 + dx2y2 : 0.016019 + dxy : 0.007458 + f0 : 0.000465 f : 0.005429 + f+1 : 0.000948 + f-1 : 0.000924 + f+2 : 0.001027 + f-2 : 0.000700 + f+3 : 0.000934 + f-3 : 0.000432 + g0 : 0.000028 g : 0.000441 + g+1 : 0.000076 + g-1 : 0.000034 + g+2 : 0.000055 + g-2 : 0.000061 + g+3 : 0.000074 + g-3 : 0.000045 + g+4 : 0.000050 + g-4 : 0.000017 + + 1 C s : 3.195008 s : 3.195008 + pz : 0.960799 p : 2.811336 + px : 0.893344 + py : 0.957193 + dz2 : 0.020345 d : 0.103395 + dxz : 0.026923 + dyz : 0.011810 + dx2y2 : 0.020318 + dxy : 0.023999 + f0 : 0.000847 f : 0.007894 + f+1 : 0.001216 + f-1 : 0.000933 + f+2 : 0.001641 + f-2 : 0.000750 + f+3 : 0.001066 + f-3 : 0.001440 + g0 : 0.000033 g : 0.000472 + g+1 : 0.000077 + g-1 : 0.000027 + g+2 : 0.000053 + g-2 : 0.000073 + g+3 : 0.000076 + g-3 : 0.000042 + g+4 : 0.000050 + g-4 : 0.000039 + + 2 C s : 3.169508 s : 3.169508 + pz : 0.919395 p : 2.622573 + px : 0.809769 + py : 0.893409 + dz2 : 0.028343 d : 0.158932 + dxz : 0.033898 + dyz : 0.034328 + dx2y2 : 0.031492 + dxy : 0.030870 + f0 : 0.001591 f : 0.009242 + f+1 : 0.001016 + f-1 : 0.000941 + f+2 : 0.001527 + f-2 : 0.001071 + f+3 : 0.001106 + f-3 : 0.001989 + g0 : 0.000050 g : 0.000471 + g+1 : 0.000044 + g-1 : 0.000063 + g+2 : 0.000059 + g-2 : 0.000057 + g+3 : 0.000051 + g-3 : 0.000012 + g+4 : 0.000066 + g-4 : 0.000069 + + 3 C s : 3.215101 s : 3.215101 + pz : 0.980741 p : 2.836138 + px : 0.919176 + py : 0.936220 + dz2 : 0.006049 d : 0.087357 + dxz : 0.014448 + dyz : 0.012280 + dx2y2 : 0.025920 + dxy : 0.028660 + f0 : 0.001099 f : 0.008116 + f+1 : 0.000875 + f-1 : 0.000650 + f+2 : 0.001216 + f-2 : 0.000567 + f+3 : 0.001186 + f-3 : 0.002522 + g0 : 0.000018 g : 0.000474 + g+1 : 0.000034 + g-1 : 0.000023 + g+2 : 0.000040 + g-2 : 0.000020 + g+3 : 0.000078 + g-3 : 0.000019 + g+4 : 0.000124 + g-4 : 0.000118 + + 4 C s : 3.212683 s : 3.212683 + pz : 0.968462 p : 2.835636 + px : 0.908763 + py : 0.958412 + dz2 : 0.006157 d : 0.086767 + dxz : 0.019280 + dyz : 0.009308 + dx2y2 : 0.024524 + dxy : 0.027498 + f0 : 0.000974 f : 0.008105 + f+1 : 0.000872 + f-1 : 0.000840 + f+2 : 0.001103 + f-2 : 0.000693 + f+3 : 0.001376 + f-3 : 0.002247 + g0 : 0.000025 g : 0.000474 + g+1 : 0.000036 + g-1 : 0.000011 + g+2 : 0.000040 + g-2 : 0.000027 + g+3 : 0.000075 + g-3 : 0.000020 + g+4 : 0.000107 + g-4 : 0.000133 + + 5 C s : 3.173475 s : 3.173475 + pz : 0.935508 p : 2.623223 + px : 0.795570 + py : 0.892145 + dz2 : 0.030207 d : 0.158474 + dxz : 0.027229 + dyz : 0.037319 + dx2y2 : 0.032845 + dxy : 0.030873 + f0 : 0.001111 f : 0.009251 + f+1 : 0.001115 + f-1 : 0.001166 + f+2 : 0.001553 + f-2 : 0.001193 + f+3 : 0.001140 + f-3 : 0.001973 + g0 : 0.000035 g : 0.000472 + g+1 : 0.000031 + g-1 : 0.000063 + g+2 : 0.000064 + g-2 : 0.000060 + g+3 : 0.000056 + g-3 : 0.000049 + g+4 : 0.000060 + g-4 : 0.000053 + + 6 C s : 3.193856 s : 3.193856 + pz : 0.941587 p : 2.811546 + px : 0.909371 + py : 0.960588 + dz2 : 0.018602 d : 0.103243 + dxz : 0.031506 + dyz : 0.018846 + dx2y2 : 0.015081 + dxy : 0.019209 + f0 : 0.001367 f : 0.007889 + f+1 : 0.001078 + f-1 : 0.000899 + f+2 : 0.001440 + f-2 : 0.001233 + f+3 : 0.000817 + f-3 : 0.001054 + g0 : 0.000057 g : 0.000472 + g+1 : 0.000095 + g-1 : 0.000013 + g+2 : 0.000055 + g-2 : 0.000092 + g+3 : 0.000049 + g-3 : 0.000049 + g+4 : 0.000032 + g-4 : 0.000030 + + 7 C s : 3.234853 s : 3.234853 + pz : 0.959637 p : 2.935687 + px : 0.994012 + py : 0.982038 + dz2 : 0.015242 d : 0.059915 + dxz : 0.012714 + dyz : 0.013652 + dx2y2 : 0.011088 + dxy : 0.007219 + f0 : 0.001006 f : 0.005434 + f+1 : 0.000805 + f-1 : 0.000893 + f+2 : 0.000843 + f-2 : 0.000983 + f+3 : 0.000385 + f-3 : 0.000520 + g0 : 0.000056 g : 0.000441 + g+1 : 0.000089 + g-1 : 0.000011 + g+2 : 0.000063 + g-2 : 0.000097 + g+3 : 0.000042 + g-3 : 0.000035 + g+4 : 0.000015 + g-4 : 0.000033 + + 8 C s : 3.267547 s : 3.267547 + pz : 0.974194 p : 2.810092 + px : 0.871476 + py : 0.964422 + dz2 : 0.023325 d : 0.116097 + dxz : 0.022019 + dyz : 0.017202 + dx2y2 : 0.022261 + dxy : 0.031292 + f0 : 0.000874 f : 0.007092 + f+1 : 0.000945 + f-1 : 0.001068 + f+2 : 0.001379 + f-2 : 0.000604 + f+3 : 0.001123 + f-3 : 0.001099 + g0 : 0.000035 g : 0.000429 + g+1 : 0.000033 + g-1 : 0.000069 + g+2 : 0.000062 + g-2 : 0.000051 + g+3 : 0.000044 + g-3 : 0.000024 + g+4 : 0.000048 + g-4 : 0.000064 + + 9 C s : 3.267223 s : 3.267223 + pz : 0.941450 p : 2.811076 + px : 0.888476 + py : 0.981150 + dz2 : 0.021133 d : 0.116226 + dxz : 0.031004 + dyz : 0.013956 + dx2y2 : 0.025838 + dxy : 0.024295 + f0 : 0.001165 f : 0.007083 + f+1 : 0.001017 + f-1 : 0.000890 + f+2 : 0.001100 + f-2 : 0.000898 + f+3 : 0.000712 + f-3 : 0.001300 + g0 : 0.000048 g : 0.000428 + g+1 : 0.000046 + g-1 : 0.000043 + g+2 : 0.000070 + g-2 : 0.000054 + g+3 : 0.000027 + g-3 : 0.000027 + g+4 : 0.000050 + g-4 : 0.000064 + + 10 H s : 0.847980 s : 0.847980 + pz : 0.013316 p : 0.043273 + px : 0.013024 + py : 0.016934 + dz2 : 0.000291 d : 0.003771 + dxz : 0.001375 + dyz : 0.000092 + dx2y2 : 0.000564 + dxy : 0.001450 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000013 + + 11 H s : 0.857429 s : 0.857429 + pz : 0.015805 p : 0.046181 + px : 0.013749 + py : 0.016626 + dz2 : 0.001198 d : 0.003886 + dxz : 0.000995 + dyz : 0.000767 + dx2y2 : 0.000533 + dxy : 0.000393 + f0 : 0.000011 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000001 + + 12 H s : 0.868566 s : 0.868566 + pz : 0.014655 p : 0.043864 + px : 0.011860 + py : 0.017349 + dz2 : 0.001118 d : 0.003749 + dxz : 0.000911 + dyz : 0.000770 + dx2y2 : 0.000540 + dxy : 0.000410 + f0 : 0.000011 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000007 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.850819 s : 0.850819 + pz : 0.016386 p : 0.050112 + px : 0.017919 + py : 0.015807 + dz2 : 0.001545 d : 0.004392 + dxz : 0.000724 + dyz : 0.000518 + dx2y2 : 0.001073 + dxy : 0.000532 + f0 : 0.000012 f : 0.000039 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000009 + f-2 : 0.000005 + f+3 : 0.000002 + f-3 : 0.000004 + + 14 H s : 0.868761 s : 0.868761 + pz : 0.018379 p : 0.044241 + px : 0.013058 + py : 0.012804 + dz2 : 0.000419 d : 0.003826 + dxz : 0.000634 + dyz : 0.000729 + dx2y2 : 0.001385 + dxy : 0.000659 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000008 + + 15 H s : 0.868712 s : 0.868712 + pz : 0.018148 p : 0.044281 + px : 0.012805 + py : 0.013328 + dz2 : 0.000237 d : 0.003828 + dxz : 0.000413 + dyz : 0.001084 + dx2y2 : 0.001172 + dxy : 0.000923 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000010 + + 16 H s : 0.850845 s : 0.850845 + pz : 0.016205 p : 0.049857 + px : 0.018038 + py : 0.015613 + dz2 : 0.001353 d : 0.004387 + dxz : 0.001182 + dyz : 0.000532 + dx2y2 : 0.000563 + dxy : 0.000756 + f0 : 0.000011 f : 0.000039 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : 0.000010 + f+3 : 0.000002 + f-3 : 0.000001 + + 17 H s : 0.868878 s : 0.868878 + pz : 0.013645 p : 0.043948 + px : 0.012856 + py : 0.017448 + dz2 : 0.001206 d : 0.003756 + dxz : 0.000608 + dyz : 0.000645 + dx2y2 : 0.000744 + dxy : 0.000553 + f0 : 0.000007 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000003 + + 18 H s : 0.848135 s : 0.848135 + pz : 0.012797 p : 0.043202 + px : 0.013580 + py : 0.016825 + dz2 : 0.000245 d : 0.003771 + dxz : 0.001325 + dyz : 0.000195 + dx2y2 : 0.000743 + dxy : 0.001263 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000007 + f-3 : 0.000007 + + 19 H s : 0.857872 s : 0.857872 + pz : 0.013739 p : 0.046199 + px : 0.015329 + py : 0.017131 + dz2 : 0.001251 d : 0.003894 + dxz : 0.000733 + dyz : 0.000672 + dx2y2 : 0.000702 + dxy : 0.000537 + f0 : 0.000008 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000008 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000003 + + 20 H s : 0.837914 s : 0.837914 + pz : 0.014013 p : 0.041208 + px : 0.014571 + py : 0.012624 + dz2 : 0.000233 d : 0.004211 + dxz : 0.000357 + dyz : 0.001464 + dx2y2 : 0.001311 + dxy : 0.000847 + f0 : 0.000006 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000006 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000014 + + 21 H s : 0.861414 s : 0.861414 + pz : 0.015131 p : 0.044253 + px : 0.016484 + py : 0.012639 + dz2 : 0.001330 d : 0.004379 + dxz : 0.001273 + dyz : 0.000707 + dx2y2 : 0.000620 + dxy : 0.000450 + f0 : 0.000013 f : 0.000039 + f+1 : 0.000007 + f-1 : 0.000003 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000002 + + 22 H s : 0.863846 s : 0.863846 + pz : 0.014878 p : 0.044555 + px : 0.016961 + py : 0.012717 + dz2 : 0.001485 d : 0.004406 + dxz : 0.000710 + dyz : 0.000681 + dx2y2 : 0.001083 + dxy : 0.000447 + f0 : 0.000011 f : 0.000039 + f+1 : 0.000005 + f-1 : 0.000003 + f+2 : 0.000011 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000002 + + 23 H s : 0.837594 s : 0.837594 + pz : 0.013990 p : 0.041578 + px : 0.015301 + py : 0.012287 + dz2 : 0.000221 d : 0.004231 + dxz : 0.000108 + dyz : 0.001710 + dx2y2 : 0.000777 + dxy : 0.001415 + f0 : 0.000006 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000010 + f-2 : 0.000001 + f+3 : 0.000009 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.249200 + 1 C : 0.085919 + 2 C : -0.055103 + 3 C : 0.120618 + 4 C : 0.120725 + 5 C : -0.055283 + 6 C : 0.085760 + 7 C : 0.249153 + 8 C : 0.169645 + 9 C : 0.169892 + 10 H : -0.109702 + 11 H : -0.111967 + 12 H : -0.082877 + 13 H : -0.047539 + 14 H : -0.086806 + 15 H : -0.086837 + 16 H : -0.047447 + 17 H : -0.082822 + 18 H : -0.109691 + 19 H : -0.111867 + 20 H : -0.065841 + 21 H : -0.065533 + 22 H : -0.065829 + 23 H : -0.065766 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.619535 s : 2.619535 + pz : 0.931223 p : 2.760743 + px : 0.982333 + py : 0.847187 + dz2 : 0.086795 d : 0.337559 + dxz : 0.066679 + dyz : 0.059567 + dx2y2 : 0.085147 + dxy : 0.039372 + f0 : 0.002571 f : 0.031192 + f+1 : 0.007222 + f-1 : 0.004124 + f+2 : 0.004901 + f-2 : 0.004872 + f+3 : 0.004937 + f-3 : 0.002566 + g0 : 0.000090 g : 0.001772 + g+1 : 0.000205 + g-1 : 0.000236 + g+2 : 0.000128 + g-2 : 0.000331 + g+3 : 0.000290 + g-3 : 0.000149 + g+4 : 0.000187 + g-4 : 0.000156 + + 1 C s : 2.609511 s : 2.609511 + pz : 0.927992 p : 2.720773 + px : 0.959975 + py : 0.832807 + dz2 : 0.100813 d : 0.534217 + dxz : 0.139433 + dyz : 0.061266 + dx2y2 : 0.114893 + dxy : 0.117811 + f0 : 0.005153 f : 0.047082 + f+1 : 0.009136 + f-1 : 0.004334 + f+2 : 0.008250 + f-2 : 0.005148 + f+3 : 0.006315 + f-3 : 0.008745 + g0 : 0.000139 g : 0.002497 + g+1 : 0.000305 + g-1 : 0.000220 + g+2 : 0.000203 + g-2 : 0.000370 + g+3 : 0.000414 + g-3 : 0.000142 + g+4 : 0.000307 + g-4 : 0.000398 + + 2 C s : 2.539332 s : 2.539332 + pz : 0.902832 p : 2.740618 + px : 0.920916 + py : 0.916871 + dz2 : 0.129369 d : 0.703589 + dxz : 0.130884 + dyz : 0.142776 + dx2y2 : 0.161263 + dxy : 0.139297 + f0 : 0.010665 f : 0.069430 + f+1 : 0.008466 + f-1 : 0.007166 + f+2 : 0.010904 + f-2 : 0.009178 + f+3 : 0.009135 + f-3 : 0.013916 + g0 : 0.000210 g : 0.002133 + g+1 : 0.000258 + g-1 : 0.000194 + g+2 : 0.000228 + g-2 : 0.000199 + g+3 : 0.000309 + g-3 : 0.000112 + g+4 : 0.000325 + g-4 : 0.000299 + + 3 C s : 2.600207 s : 2.600207 + pz : 0.792311 p : 2.714659 + px : 1.006180 + py : 0.916168 + dz2 : 0.039127 d : 0.511971 + dxz : 0.069883 + dyz : 0.068510 + dx2y2 : 0.140878 + dxy : 0.193573 + f0 : 0.003448 f : 0.050086 + f+1 : 0.003826 + f-1 : 0.003127 + f+2 : 0.009927 + f-2 : 0.003254 + f+3 : 0.008784 + f-3 : 0.017720 + g0 : 0.000163 g : 0.002459 + g+1 : 0.000344 + g-1 : 0.000218 + g+2 : 0.000314 + g-2 : 0.000229 + g+3 : 0.000210 + g-3 : 0.000111 + g+4 : 0.000433 + g-4 : 0.000437 + + 4 C s : 2.600214 s : 2.600214 + pz : 0.791756 p : 2.714676 + px : 0.999083 + py : 0.923837 + dz2 : 0.047002 d : 0.511843 + dxz : 0.085948 + dyz : 0.049495 + dx2y2 : 0.147813 + dxy : 0.181585 + f0 : 0.002729 f : 0.050084 + f+1 : 0.003933 + f-1 : 0.004095 + f+2 : 0.008533 + f-2 : 0.004844 + f+3 : 0.009496 + f-3 : 0.016454 + g0 : 0.000218 g : 0.002459 + g+1 : 0.000351 + g-1 : 0.000150 + g+2 : 0.000264 + g-2 : 0.000282 + g+3 : 0.000197 + g-3 : 0.000163 + g+4 : 0.000271 + g-4 : 0.000563 + + 5 C s : 2.539332 s : 2.539332 + pz : 0.905745 p : 2.740599 + px : 0.918079 + py : 0.916776 + dz2 : 0.123915 d : 0.703775 + dxz : 0.120929 + dyz : 0.148477 + dx2y2 : 0.157657 + dxy : 0.152797 + f0 : 0.008495 f : 0.069443 + f+1 : 0.008917 + f-1 : 0.008369 + f+2 : 0.011226 + f-2 : 0.008808 + f+3 : 0.009221 + f-3 : 0.014409 + g0 : 0.000204 g : 0.002134 + g+1 : 0.000223 + g-1 : 0.000174 + g+2 : 0.000236 + g-2 : 0.000188 + g+3 : 0.000236 + g-3 : 0.000259 + g+4 : 0.000345 + g-4 : 0.000268 + + 6 C s : 2.609491 s : 2.609491 + pz : 0.957810 p : 2.720850 + px : 0.935195 + py : 0.827846 + dz2 : 0.102794 d : 0.534315 + dxz : 0.153886 + dyz : 0.090851 + dx2y2 : 0.089078 + dxy : 0.097706 + f0 : 0.008286 f : 0.047084 + f+1 : 0.007203 + f-1 : 0.005180 + f+2 : 0.008943 + f-2 : 0.005524 + f+3 : 0.006303 + f-3 : 0.005646 + g0 : 0.000237 g : 0.002498 + g+1 : 0.000311 + g-1 : 0.000202 + g+2 : 0.000464 + g-2 : 0.000341 + g+3 : 0.000242 + g-3 : 0.000214 + g+4 : 0.000223 + g-4 : 0.000265 + + 7 C s : 2.619549 s : 2.619549 + pz : 0.952816 p : 2.760792 + px : 0.959380 + py : 0.848595 + dz2 : 0.087457 d : 0.337545 + dxz : 0.084774 + dyz : 0.072310 + dx2y2 : 0.060709 + dxy : 0.032294 + f0 : 0.005629 f : 0.031190 + f+1 : 0.005677 + f-1 : 0.004969 + f+2 : 0.005988 + f-2 : 0.004272 + f+3 : 0.002813 + f-3 : 0.001842 + g0 : 0.000207 g : 0.001772 + g+1 : 0.000179 + g-1 : 0.000220 + g+2 : 0.000415 + g-2 : 0.000301 + g+3 : 0.000169 + g-3 : 0.000089 + g+4 : 0.000053 + g-4 : 0.000139 + + 8 C s : 2.536126 s : 2.536126 + pz : 0.898832 p : 2.706938 + px : 0.884191 + py : 0.923915 + dz2 : 0.113980 d : 0.534044 + dxz : 0.103701 + dyz : 0.083682 + dx2y2 : 0.112242 + dxy : 0.120439 + f0 : 0.006403 f : 0.051909 + f+1 : 0.007473 + f-1 : 0.007171 + f+2 : 0.009244 + f-2 : 0.006063 + f+3 : 0.008080 + f-3 : 0.007475 + g0 : 0.000076 g : 0.001337 + g+1 : 0.000197 + g-1 : 0.000131 + g+2 : 0.000178 + g-2 : 0.000112 + g+3 : 0.000179 + g-3 : 0.000146 + g+4 : 0.000124 + g-4 : 0.000194 + + 9 C s : 2.536157 s : 2.536157 + pz : 0.889263 p : 2.706940 + px : 0.890405 + py : 0.927272 + dz2 : 0.112437 d : 0.533778 + dxz : 0.133249 + dyz : 0.070307 + dx2y2 : 0.125715 + dxy : 0.092071 + f0 : 0.007781 f : 0.051897 + f+1 : 0.008278 + f-1 : 0.006823 + f+2 : 0.007053 + f-2 : 0.008034 + f+3 : 0.005356 + f-3 : 0.008573 + g0 : 0.000196 g : 0.001337 + g+1 : 0.000155 + g-1 : 0.000085 + g+2 : 0.000205 + g-2 : 0.000159 + g+3 : 0.000117 + g-3 : 0.000133 + g+4 : 0.000074 + g-4 : 0.000211 + + 10 H s : 0.811658 s : 0.811658 + pz : 0.063880 p : 0.238350 + px : 0.108676 + py : 0.065793 + dz2 : 0.006014 d : 0.058096 + dxz : 0.019393 + dyz : 0.001031 + dx2y2 : 0.012683 + dxy : 0.018975 + f0 : 0.000171 f : 0.001599 + f+1 : 0.000269 + f-1 : 0.000024 + f+2 : 0.000326 + f-2 : 0.000061 + f+3 : 0.000254 + f-3 : 0.000494 + + 11 H s : 0.803750 s : 0.803750 + pz : 0.100824 p : 0.248002 + px : 0.067935 + py : 0.079243 + dz2 : 0.017872 d : 0.058621 + dxz : 0.014720 + dyz : 0.014041 + dx2y2 : 0.006450 + dxy : 0.005539 + f0 : 0.000437 f : 0.001594 + f+1 : 0.000239 + f-1 : 0.000283 + f+2 : 0.000292 + f-2 : 0.000251 + f+3 : 0.000035 + f-3 : 0.000057 + + 12 H s : 0.792334 s : 0.792334 + pz : 0.098710 p : 0.229536 + px : 0.057487 + py : 0.073339 + dz2 : 0.017736 d : 0.059392 + dxz : 0.014944 + dyz : 0.013907 + dx2y2 : 0.007000 + dxy : 0.005804 + f0 : 0.000413 f : 0.001615 + f+1 : 0.000249 + f-1 : 0.000271 + f+2 : 0.000316 + f-2 : 0.000257 + f+3 : 0.000042 + f-3 : 0.000068 + + 13 H s : 0.742293 s : 0.742293 + pz : 0.089985 p : 0.239124 + px : 0.070206 + py : 0.078934 + dz2 : 0.020330 d : 0.064455 + dxz : 0.011859 + dyz : 0.012760 + dx2y2 : 0.012286 + dxy : 0.007220 + f0 : 0.000394 f : 0.001665 + f+1 : 0.000171 + f-1 : 0.000272 + f+2 : 0.000366 + f-2 : 0.000254 + f+3 : 0.000068 + f-3 : 0.000140 + + 14 H s : 0.794432 s : 0.794432 + pz : 0.069878 p : 0.231519 + px : 0.072675 + py : 0.088966 + dz2 : 0.006288 d : 0.059216 + dxz : 0.007984 + dyz : 0.011268 + dx2y2 : 0.020073 + dxy : 0.013604 + f0 : 0.000138 f : 0.001639 + f+1 : 0.000124 + f-1 : 0.000183 + f+2 : 0.000100 + f-2 : 0.000301 + f+3 : 0.000305 + f-3 : 0.000487 + + 15 H s : 0.794434 s : 0.794434 + pz : 0.066605 p : 0.231537 + px : 0.063324 + py : 0.101608 + dz2 : 0.004498 d : 0.059227 + dxz : 0.004482 + dyz : 0.015179 + dx2y2 : 0.018825 + dxy : 0.016243 + f0 : 0.000207 f : 0.001639 + f+1 : 0.000059 + f-1 : 0.000136 + f+2 : 0.000121 + f-2 : 0.000252 + f+3 : 0.000287 + f-3 : 0.000577 + + 16 H s : 0.742367 s : 0.742367 + pz : 0.096507 p : 0.238991 + px : 0.060323 + py : 0.082161 + dz2 : 0.019507 d : 0.064424 + dxz : 0.015074 + dyz : 0.014234 + dx2y2 : 0.007143 + dxy : 0.008465 + f0 : 0.000412 f : 0.001665 + f+1 : 0.000198 + f-1 : 0.000329 + f+2 : 0.000244 + f-2 : 0.000347 + f+3 : 0.000079 + f-3 : 0.000055 + + 17 H s : 0.792304 s : 0.792304 + pz : 0.085989 p : 0.229512 + px : 0.064687 + py : 0.078836 + dz2 : 0.016882 d : 0.059391 + dxz : 0.011383 + dyz : 0.012274 + dx2y2 : 0.009858 + dxy : 0.008994 + f0 : 0.000278 f : 0.001615 + f+1 : 0.000204 + f-1 : 0.000275 + f+2 : 0.000349 + f-2 : 0.000263 + f+3 : 0.000094 + f-3 : 0.000152 + + 18 H s : 0.811635 s : 0.811635 + pz : 0.059009 p : 0.238359 + px : 0.108851 + py : 0.070499 + dz2 : 0.004742 d : 0.058098 + dxz : 0.019456 + dyz : 0.002080 + dx2y2 : 0.014278 + dxy : 0.017541 + f0 : 0.000209 f : 0.001599 + f+1 : 0.000190 + f-1 : 0.000041 + f+2 : 0.000265 + f-2 : 0.000131 + f+3 : 0.000383 + f-3 : 0.000380 + + 19 H s : 0.803858 s : 0.803858 + pz : 0.088470 p : 0.247818 + px : 0.075067 + py : 0.084281 + dz2 : 0.017719 d : 0.058598 + dxz : 0.011247 + dyz : 0.012520 + dx2y2 : 0.009159 + dxy : 0.007952 + f0 : 0.000325 f : 0.001593 + f+1 : 0.000186 + f-1 : 0.000291 + f+2 : 0.000345 + f-2 : 0.000254 + f+3 : 0.000073 + f-3 : 0.000119 + + 20 H s : 0.770031 s : 0.770031 + pz : 0.062521 p : 0.231893 + px : 0.069282 + py : 0.100091 + dz2 : 0.004466 d : 0.062252 + dxz : 0.004188 + dyz : 0.019289 + dx2y2 : 0.018946 + dxy : 0.015364 + f0 : 0.000225 f : 0.001664 + f+1 : 0.000063 + f-1 : 0.000145 + f+2 : 0.000200 + f-2 : 0.000227 + f+3 : 0.000267 + f-3 : 0.000538 + + 21 H s : 0.764704 s : 0.764704 + pz : 0.098768 p : 0.235992 + px : 0.061269 + py : 0.075955 + dz2 : 0.020539 d : 0.063161 + dxz : 0.016141 + dyz : 0.014723 + dx2y2 : 0.006354 + dxy : 0.005404 + f0 : 0.000521 f : 0.001676 + f+1 : 0.000272 + f-1 : 0.000295 + f+2 : 0.000252 + f-2 : 0.000258 + f+3 : 0.000029 + f-3 : 0.000049 + + 22 H s : 0.764714 s : 0.764714 + pz : 0.089033 p : 0.236261 + px : 0.075129 + py : 0.072099 + dz2 : 0.019750 d : 0.063179 + dxz : 0.012722 + dyz : 0.012305 + dx2y2 : 0.011596 + dxy : 0.006805 + f0 : 0.000391 f : 0.001676 + f+1 : 0.000280 + f-1 : 0.000179 + f+2 : 0.000395 + f-2 : 0.000234 + f+3 : 0.000109 + f-3 : 0.000088 + + 23 H s : 0.769958 s : 0.769958 + pz : 0.061170 p : 0.231883 + px : 0.061970 + py : 0.108742 + dz2 : 0.004443 d : 0.062261 + dxz : 0.000827 + dyz : 0.021940 + dx2y2 : 0.015250 + dxy : 0.019801 + f0 : 0.000229 f : 0.001664 + f+1 : 0.000047 + f-1 : 0.000158 + f+2 : 0.000340 + f-2 : 0.000051 + f+3 : 0.000423 + f-3 : 0.000416 + + + + ***************************** + * 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 6.2363 6.0000 -0.2363 3.9247 3.9247 -0.0000 + 1 C 6.1181 6.0000 -0.1181 3.9314 3.9314 -0.0000 + 2 C 5.9607 6.0000 0.0393 3.7768 3.7768 -0.0000 + 3 C 6.1472 6.0000 -0.1472 3.9322 3.9322 -0.0000 + 4 C 6.1437 6.0000 -0.1437 3.9279 3.9279 -0.0000 + 5 C 5.9649 6.0000 0.0351 3.7776 3.7776 0.0000 + 6 C 6.1170 6.0000 -0.1170 3.9303 3.9303 -0.0000 + 7 C 6.2363 6.0000 -0.2363 3.9245 3.9245 0.0000 + 8 C 6.2013 6.0000 -0.2013 3.8366 3.8366 -0.0000 + 9 C 6.2020 6.0000 -0.2020 3.8435 3.8435 -0.0000 + 10 H 0.8951 1.0000 0.1049 1.0215 1.0215 0.0000 + 11 H 0.9075 1.0000 0.0925 1.0385 1.0385 -0.0000 + 12 H 0.9162 1.0000 0.0838 1.0340 1.0340 -0.0000 + 13 H 0.9054 1.0000 0.0946 1.0277 1.0277 -0.0000 + 14 H 0.9169 1.0000 0.0831 1.0408 1.0408 0.0000 + 15 H 0.9169 1.0000 0.0831 1.0405 1.0405 0.0000 + 16 H 0.9051 1.0000 0.0949 1.0274 1.0274 -0.0000 + 17 H 0.9166 1.0000 0.0834 1.0342 1.0342 -0.0000 + 18 H 0.8951 1.0000 0.1049 1.0212 1.0212 0.0000 + 19 H 0.9080 1.0000 0.0920 1.0386 1.0386 0.0000 + 20 H 0.8834 1.0000 0.1166 1.0018 1.0018 -0.0000 + 21 H 0.9101 1.0000 0.0899 1.0281 1.0281 -0.0000 + 22 H 0.9128 1.0000 0.0872 1.0295 1.0295 0.0000 + 23 H 0.8834 1.0000 0.1166 1.0030 1.0030 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8709 B( 0-C , 10-H ) : 0.9824 B( 0-C , 11-H ) : 0.9890 +B( 1-C , 2-C ) : 0.9842 B( 1-C , 12-H ) : 0.9890 B( 2-C , 3-C ) : 0.9706 +B( 2-C , 9-C ) : 0.8877 B( 2-C , 13-H ) : 0.9286 B( 3-C , 4-C ) : 1.8520 +B( 3-C , 14-H ) : 0.9905 B( 4-C , 5-C ) : 0.9692 B( 4-C , 15-H ) : 0.9906 +B( 5-C , 6-C ) : 0.9848 B( 5-C , 8-C ) : 0.8876 B( 5-C , 16-H ) : 0.9284 +B( 6-C , 7-C ) : 1.8705 B( 6-C , 17-H ) : 0.9891 B( 7-C , 18-H ) : 0.9822 +B( 7-C , 19-H ) : 0.9895 B( 8-C , 9-C ) : 0.9164 B( 8-C , 20-H ) : 0.9930 +B( 8-C , 21-H ) : 0.9789 B( 9-C , 22-H ) : 0.9794 B( 9-C , 23-H ) : 0.9943 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 58 sec + +Total time .... 118.221 sec +Sum of individual times .... 112.516 sec ( 95.2%) + +SCF preparation .... 0.811 sec ( 0.7%) +Fock matrix formation .... 99.760 sec ( 84.4%) + Startup .... 0.339 sec ( 0.3% of F) + Split-RI-J .... 82.344 sec ( 82.5% of F) + XC integration .... 21.208 sec ( 21.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.477 sec ( 11.7% of XC) + Density eval. .... 7.011 sec ( 33.1% of XC) + XC-Functional eval. .... 0.082 sec ( 0.4% of XC) + XC-Potential eval. .... 9.102 sec ( 42.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.120 sec ( 0.9%) +Total Energy calculation .... 0.523 sec ( 0.4%) +Population analysis .... 0.510 sec ( 0.4%) +Orbital Transformation .... 1.114 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.571 sec ( 3.9%) +SOSCF solution .... 4.107 sec ( 3.5%) +Finished LeanSCF after 118.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 210.6 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 ... ( 0.0078, -0.1652, 0.1192) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 6.2 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 5.8 sec) + +Property integrals calculated in 12.3 sec + +Maximum memory used throughout the entire PROPINT-calculation: 216.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.052684146357 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.007832 -0.165225 0.119174 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 36 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 36 +Total number of triplet perturbations ... 84 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 36 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.1773e-17 ( 3.3 sec 36/ 36 done) + +CP-SCF equations solved in 3.4 sec +Response densities calculated in 2.0 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 84 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.6028e-01 ( 43.9 sec 0/ 84 done) + ITERATION 1: ||err||_max = 8.4979e-02 ( 43.7 sec 0/ 84 done) + ITERATION 2: ||err||_max = 2.2912e-02 ( 47.8 sec 0/ 84 done) + ITERATION 3: ||err||_max = 1.9536e-03 ( 47.3 sec 1/ 84 done) + ITERATION 4: ||err||_max = 2.4954e-04 ( 43.8 sec 72/ 84 done) + ITERATION 5: ||err||_max = 4.8585e-05 ( 5.8 sec 84/ 84 done) + +CP-SCF equations solved in 232.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2896.6 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 ... 0.007832 -0.165225 0.119174 + +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, 66 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 : -389.0526841463573078 Eh +Basis : AO + X Y Z +Electronic contribution: 0.130440117 -2.035721035 -2.214479737 +Nuclear contribution : -0.101873648 2.149011196 2.123449133 + ----------------------------------------- +Total Dipole Moment : 0.028566469 0.113290161 -0.091030604 + ----------------------------------------- +Magnitude (a.u.) : 0.148112371 +Magnitude (Debye) : 0.376471729 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.122842 0.023140 0.020286 +Rotational constants in MHz : 3682.712497 693.709613 608.146895 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000287 -0.024563 0.146061 +x,y,z [Debye]: 0.000730 -0.062435 0.371258 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 66 + ---- + Number of nuclear pairs to calculate DSO terms: 66 + Number of nuclear pairs to calculate PSO terms: 66 + Number of nuclear pairs to calculate FC terms: 66 + Number of nuclear pairs to calculate SD terms: 66 + Number of nuclear pairs to calculate SD/FC terms: 66 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 1.0 sec) + +Processing PSO nuclear pairs ... done ( 2.1 sec) +Processing SD/FC nuclear pairs ... done ( 4.1 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8741 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5153 1.2658 2.7435 + 6.1936 -5.6845 2.2084 + 10.8739 1.5147 -2.4541 +Paramagnetic contribution to J (Hz): + 2.7700 -1.0245 -1.9966 + -5.3030 5.0220 -1.1388 + -9.0567 -0.5376 3.0924 +Fermi-contact contribution to J (Hz): + 2.2720 0.0000 0.0000 + 0.0000 2.2720 0.0000 + 0.0000 0.0000 2.2720 +Spin-dipolar contribution to J (Hz): + 0.6017 -0.6307 -0.9393 + 0.4091 0.0509 0.4265 + 0.7873 0.2852 0.4051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.7987 0.5807 0.2126 + 0.5807 2.1115 -2.3722 + 0.2126 -2.3722 -0.3124 + +Total spin-spin coupling tensor J (Hz): + 2.3296 0.1913 0.0202 + 1.8804 3.7720 -0.8761 + 2.8171 -1.1099 3.0031 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -8.003 -6.486 4.836 iso= -3.218 + J[10,11](PSO) 8.073 5.254 -2.443 iso= 3.628 + J[10,11](FC) 2.272 2.272 2.272 iso= 2.272 + J[10,11](SD) 0.722 -0.173 0.509 iso= 0.353 + J[10,11](SD/FC) -2.173 3.589 -1.415 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 0.890 4.456 3.758 iso= 3.035 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4372 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5432 -0.0303 -0.0001 + -3.7631 -0.6787 0.7752 + -6.2427 1.3241 -0.1401 +Paramagnetic contribution to J (Hz): + 0.2731 -0.6842 -1.1520 + 3.3398 0.3844 -0.5017 + 5.5710 -1.0921 -0.0622 +Fermi-contact contribution to J (Hz): + 11.4529 0.0000 0.0000 + 0.0000 11.4529 0.0000 + 0.0000 0.0000 11.4529 +Spin-dipolar contribution to J (Hz): + 0.0751 0.1630 0.3028 + -0.2881 -0.0973 0.0917 + -0.4431 0.1544 0.0226 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0309 0.1737 0.2415 + 0.1737 0.0412 -0.0933 + 0.2415 -0.0933 -0.0103 + +Total spin-spin coupling tensor J (Hz): + 11.2271 -0.3777 -0.6078 + -0.5377 11.1025 0.2719 + -0.8732 0.2931 11.2629 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -3.658 -1.460 3.756 iso= -0.454 + J[10,12](PSO) 2.437 0.966 -2.807 iso= 0.198 + J[10,12](FC) 11.453 11.453 11.453 iso= 11.453 + J[10,12](SD) -0.005 -0.175 0.181 iso= 0.000 + J[10,12](SD/FC) 0.241 0.113 -0.354 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 10.467 10.896 12.229 iso= 11.198 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0933 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5801 -0.1305 -0.1806 + 1.1675 -2.4821 -0.2312 + -2.4072 0.1240 -2.1779 +Paramagnetic contribution to J (Hz): + -0.4345 0.1429 0.1355 + -1.1914 2.3713 0.2490 + 2.2898 -0.1128 2.1098 +Fermi-contact contribution to J (Hz): + -3.0911 0.0000 0.0000 + 0.0000 -3.0911 0.0000 + 0.0000 0.0000 -3.0911 +Spin-dipolar contribution to J (Hz): + 0.0374 0.0032 -0.0037 + 0.0164 0.0250 0.0147 + -0.0026 0.0559 0.0110 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6324 -0.1466 -0.2539 + -0.1466 0.1203 0.4200 + -0.2539 0.4200 0.5120 + +Total spin-spin coupling tensor J (Hz): + -3.5404 -0.1310 -0.3027 + -0.1541 -3.0566 0.4525 + -0.3739 0.4870 -2.6362 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.698 -1.841 -0.541 iso= -1.360 + J[10,13](PSO) 1.682 1.751 0.614 iso= 1.349 + J[10,13](FC) -3.091 -3.091 -3.091 iso= -3.091 + J[10,13](SD) 0.045 -0.002 0.031 iso= 0.024 + J[10,13](SD/FC) 0.831 -0.164 -0.667 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -2.232 -3.348 -3.653 iso= -3.078 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4756 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3209 0.0634 0.0686 + -2.4521 -0.3062 0.1141 + -0.7234 0.1600 -0.9761 +Paramagnetic contribution to J (Hz): + 0.3919 -0.1637 -0.0758 + 2.3494 0.3161 -0.0879 + 0.6906 -0.1233 0.9228 +Fermi-contact contribution to J (Hz): + 0.1249 0.0000 0.0000 + 0.0000 0.1249 0.0000 + 0.0000 0.0000 0.1249 +Spin-dipolar contribution to J (Hz): + -0.0083 0.0044 -0.0108 + -0.0002 -0.0244 0.0198 + 0.0058 -0.0411 0.0164 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0041 0.0109 0.0109 + 0.0109 0.0083 -0.0169 + 0.0109 -0.0169 -0.0042 + +Total spin-spin coupling tensor J (Hz): + 0.1834 -0.0851 -0.0071 + -0.0920 0.1186 0.0292 + -0.0161 -0.0213 0.0838 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.453 -0.997 0.847 iso= -0.534 + J[10,14](PSO) 1.396 0.931 -0.696 iso= 0.544 + J[10,14](FC) 0.125 0.125 0.125 iso= 0.125 + J[10,14](SD) -0.020 0.019 -0.016 iso= -0.005 + J[10,14](SD/FC) 0.009 0.005 -0.014 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.057 0.083 0.246 iso= 0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8469 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0806 0.0186 0.3385 + -0.5534 -1.5353 -0.2598 + 2.9491 -0.1915 -0.9851 +Paramagnetic contribution to J (Hz): + 0.0880 -0.0353 -0.2217 + 0.5304 1.4124 0.2306 + -2.7773 0.1702 0.8902 +Fermi-contact contribution to J (Hz): + -0.0181 0.0000 0.0000 + 0.0000 -0.0181 0.0000 + 0.0000 0.0000 -0.0181 +Spin-dipolar contribution to J (Hz): + -0.0402 0.0191 0.0107 + -0.0134 -0.0061 -0.0250 + -0.0458 -0.0044 -0.0346 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1805 0.0687 -0.0971 + 0.0687 0.1283 0.0399 + -0.0971 0.0399 0.0520 + +Total spin-spin coupling tensor J (Hz): + -0.0703 0.0712 0.0305 + 0.0323 -0.0188 -0.0142 + 0.0289 0.0142 -0.0956 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -0.212 -0.196 -2.032 iso= -0.813 + J[10,22](PSO) 0.283 0.198 1.910 iso= 0.797 + J[10,22](FC) -0.018 -0.018 -0.018 iso= -0.018 + J[10,22](SD) -0.038 -0.016 -0.027 iso= -0.027 + J[10,22](SD/FC) -0.008 -0.034 0.042 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) 0.006 -0.066 -0.124 iso= -0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0192 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3480 0.1438 0.3116 + 2.5575 -1.4581 0.3326 + 0.9192 -0.0512 -1.5539 +Paramagnetic contribution to J (Hz): + -0.1781 -0.0856 -0.2651 + -2.4551 1.3523 -0.3285 + -0.8449 0.0416 1.4404 +Fermi-contact contribution to J (Hz): + 0.0971 0.0000 0.0000 + 0.0000 0.0971 0.0000 + 0.0000 0.0000 0.0971 +Spin-dipolar contribution to J (Hz): + -0.0357 0.0080 0.0158 + -0.0250 -0.0095 -0.0135 + -0.0311 -0.0179 -0.0249 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1770 -0.0665 -0.0283 + -0.0665 0.0500 -0.0139 + -0.0283 -0.0139 0.1269 + +Total spin-spin coupling tensor J (Hz): + 0.0543 -0.0002 0.0341 + 0.0109 0.0318 -0.0232 + 0.0149 -0.0415 0.0856 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -2.146 0.964 -1.481 iso= -0.888 + J[10,23](PSO) 2.006 -0.799 1.407 iso= 0.872 + J[10,23](FC) 0.097 0.097 0.097 iso= 0.097 + J[10,23](SD) -0.021 -0.035 -0.014 iso= -0.023 + J[10,23](SD/FC) 0.075 -0.174 0.099 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 0.011 0.053 0.108 iso= 0.057 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0851 0.3664 0.3499 + -0.1885 -3.1450 3.0722 + -0.5832 3.2243 0.2096 +Paramagnetic contribution to J (Hz): + 5.5950 -0.5713 -0.7203 + -0.1236 2.8894 -3.0394 + 0.0361 -3.1792 -0.5047 +Fermi-contact contribution to J (Hz): + 18.5998 0.0000 0.0000 + 0.0000 18.5998 0.0000 + 0.0000 0.0000 18.5998 +Spin-dipolar contribution to J (Hz): + 0.4659 -0.0628 -0.0360 + -0.0340 0.0222 0.1281 + 0.0177 0.1221 0.1458 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7976 0.5923 0.7908 + 0.5923 0.3549 -0.0537 + 0.7908 -0.0537 0.4427 + +Total spin-spin coupling tensor J (Hz): + 17.7779 0.3246 0.3845 + 0.2463 18.7214 0.1073 + 0.2614 0.1135 18.8932 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.301 -5.015 1.296 iso= -3.007 + J[11,12](PSO) 5.140 4.716 -1.876 iso= 2.660 + J[11,12](FC) 18.600 18.600 18.600 iso= 18.600 + J[11,12](SD) 0.465 -0.058 0.227 iso= 0.211 + J[11,12](SD/FC) -1.269 0.433 0.836 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 17.634 18.676 19.083 iso= 18.464 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5342 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0432 -1.2783 -2.5163 + 0.9651 -2.2465 -0.7749 + -2.2403 1.2737 0.5593 +Paramagnetic contribution to J (Hz): + 1.0900 1.2077 2.3096 + -1.0497 2.0932 0.8500 + 1.9655 -1.2286 -0.5147 +Fermi-contact contribution to J (Hz): + -2.9045 0.0000 0.0000 + 0.0000 -2.9045 0.0000 + 0.0000 0.0000 -2.9045 +Spin-dipolar contribution to J (Hz): + -0.0444 -0.0722 0.0020 + 0.0411 0.0035 -0.0375 + 0.0011 0.0003 -0.0274 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4913 -0.1736 -0.3603 + -0.1736 -0.2404 -0.1894 + -0.3603 -0.1894 -0.2510 + +Total spin-spin coupling tensor J (Hz): + -2.4108 -0.3164 -0.5650 + -0.2170 -3.2948 -0.1518 + -0.6340 -0.1439 -3.1383 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 1.314 -1.993 -2.052 iso= -0.910 + J[11,13](PSO) -1.049 1.827 1.890 iso= 0.890 + J[11,13](FC) -2.905 -2.905 -2.905 iso= -2.905 + J[11,13](SD) -0.040 0.014 -0.042 iso= -0.023 + J[11,13](SD/FC) 0.627 -0.070 -0.558 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -2.052 -3.126 -3.666 iso= -2.948 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3992 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9577 -0.1330 -0.5702 + -1.2993 0.3126 1.8228 + -0.4904 0.6024 -0.7725 +Paramagnetic contribution to J (Hz): + 1.9316 0.0601 0.5263 + 1.2158 -0.2548 -1.7409 + 0.4462 -0.5012 0.7555 +Fermi-contact contribution to J (Hz): + 0.0412 0.0000 0.0000 + 0.0000 0.0412 0.0000 + 0.0000 0.0000 0.0412 +Spin-dipolar contribution to J (Hz): + 0.0063 0.0607 -0.0032 + -0.0190 0.0067 -0.0079 + -0.0156 0.0122 -0.0292 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1091 0.0913 0.0247 + 0.0913 0.0700 0.0327 + 0.0247 0.0327 0.0390 + +Total spin-spin coupling tensor J (Hz): + -0.0876 0.0791 -0.0225 + -0.0112 0.1758 0.1067 + -0.0351 0.1461 0.0340 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.623 -2.004 1.210 iso= -0.806 + J[11,14](PSO) 1.563 1.939 -1.069 iso= 0.811 + J[11,14](FC) 0.041 0.041 0.041 iso= 0.041 + J[11,14](SD) 0.007 -0.020 -0.003 iso= -0.005 + J[11,14](SD/FC) -0.005 -0.035 0.040 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.017 -0.079 0.219 iso= 0.041 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6658 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8557 -0.5949 -0.8597 + 1.4079 -0.7787 -0.2435 + 0.4343 -0.2036 -0.7210 +Paramagnetic contribution to J (Hz): + -0.7067 0.6131 0.8686 + -1.4115 0.7018 0.2337 + -0.4438 0.1884 0.6578 +Fermi-contact contribution to J (Hz): + 0.0220 0.0000 0.0000 + 0.0000 0.0220 0.0000 + 0.0000 0.0000 0.0220 +Spin-dipolar contribution to J (Hz): + 0.0186 0.0016 0.0014 + 0.0002 0.0059 0.0015 + 0.0018 0.0067 0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0065 0.0373 -0.0107 + 0.0373 -0.0030 0.0016 + -0.0107 0.0016 0.0094 + +Total spin-spin coupling tensor J (Hz): + 0.1832 0.0571 -0.0003 + 0.0339 -0.0519 -0.0066 + -0.0184 -0.0068 -0.0204 + + Diagonalized JT*J matrix: + + J[11,20](DSO) -0.679 -0.910 0.945 iso= -0.215 + J[11,20](PSO) 0.619 0.842 -0.809 iso= 0.218 + J[11,20](FC) 0.022 0.022 0.022 iso= 0.022 + J[11,20](SD) 0.010 0.007 0.018 iso= 0.012 + J[11,20](SD/FC) 0.008 -0.021 0.013 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.020 -0.059 0.190 iso= 0.037 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5612 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5533 -0.6892 -0.7608 + -0.6319 -0.1588 0.0436 + 1.6282 -0.6188 -0.7116 +Paramagnetic contribution to J (Hz): + -0.4205 0.6331 0.8074 + 0.5818 0.1152 -0.0535 + -1.6001 0.6182 0.6322 +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): + 0.0190 -0.0063 0.0036 + -0.0003 0.0055 0.0079 + 0.0011 0.0008 0.0118 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0256 -0.0245 0.0202 + -0.0245 0.0182 -0.0018 + 0.0202 -0.0018 0.0074 + +Total spin-spin coupling tensor J (Hz): + 0.1729 -0.0869 0.0703 + -0.0749 0.0269 -0.0039 + 0.0494 -0.0016 -0.0135 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -0.652 -0.743 1.079 iso= -0.106 + J[11,21](PSO) 0.593 0.669 -0.935 iso= 0.109 + J[11,21](FC) 0.047 0.047 0.047 iso= 0.047 + J[11,21](SD) 0.011 0.007 0.019 iso= 0.012 + J[11,21](SD/FC) 0.007 -0.019 0.012 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) 0.005 -0.040 0.221 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3202 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2600 -1.3924 -1.7208 + -1.4808 3.4848 0.1962 + 3.0019 -1.8071 1.4111 +Paramagnetic contribution to J (Hz): + -1.5610 0.9414 1.9619 + 1.0230 -3.7835 -0.3130 + -2.6633 1.6882 -1.8171 +Fermi-contact contribution to J (Hz): + -0.3540 0.0000 0.0000 + 0.0000 -0.3540 0.0000 + 0.0000 0.0000 -0.3540 +Spin-dipolar contribution to J (Hz): + 0.0159 -0.0708 0.1158 + -0.0801 -0.0062 -0.0363 + -0.0860 0.0328 -0.0212 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2433 -0.6844 0.2668 + -0.6844 0.1175 -0.1978 + 0.2668 -0.1978 -0.3608 + +Total spin-spin coupling tensor J (Hz): + 0.6042 -1.2062 0.6237 + -1.2223 -0.5413 -0.3510 + 0.5194 -0.2838 -1.1420 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 1.615 1.367 4.174 iso= 2.385 + J[11,22](PSO) -2.085 -1.711 -3.365 iso= -2.387 + J[11,22](FC) -0.354 -0.354 -0.354 iso= -0.354 + J[11,22](SD) -0.015 -0.064 0.067 iso= -0.004 + J[11,22](SD/FC) -0.324 -0.519 0.842 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -1.163 -1.281 1.365 iso= -0.360 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4700 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6241 -0.8290 -2.1327 + 3.5117 1.5183 -1.4422 + 0.0860 -0.3700 1.6755 +Paramagnetic contribution to J (Hz): + -1.9122 1.0313 2.0135 + -3.2307 -1.8700 1.4112 + -0.1698 0.3291 -2.0820 +Fermi-contact contribution to J (Hz): + -0.1380 0.0000 0.0000 + 0.0000 -0.1380 0.0000 + 0.0000 0.0000 -0.1380 +Spin-dipolar contribution to J (Hz): + 0.0588 0.1046 -0.0056 + -0.0456 0.0063 0.0306 + -0.0785 0.0016 -0.0165 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3705 0.3987 -0.3094 + 0.3987 -0.1905 -0.1236 + -0.3094 -0.1236 -0.1800 + +Total spin-spin coupling tensor J (Hz): + 1.0032 0.7056 -0.4342 + 0.6341 -0.6739 -0.1240 + -0.4717 -0.1629 -0.7409 + + Diagonalized JT*J matrix: + + J[11,23](DSO) 1.100 0.880 3.838 iso= 1.939 + J[11,23](PSO) -1.521 -1.223 -3.121 iso= -1.955 + J[11,23](FC) -0.138 -0.138 -0.138 iso= -0.138 + J[11,23](SD) -0.009 -0.022 0.080 iso= 0.016 + J[11,23](SD/FC) -0.268 -0.398 0.666 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -0.837 -0.901 1.326 iso= -0.137 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5389 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1213 2.7238 3.3920 + 3.2446 0.1487 1.9090 + -2.6900 -1.1726 -2.8975 +Paramagnetic contribution to J (Hz): + -1.5100 -2.2739 -3.2537 + -2.7808 -0.3309 -1.8478 + 2.7706 1.2636 2.5352 +Fermi-contact contribution to J (Hz): + 3.3652 0.0000 0.0000 + 0.0000 3.3652 0.0000 + 0.0000 0.0000 3.3652 +Spin-dipolar contribution to J (Hz): + 0.1687 0.0976 0.0635 + 0.0036 -0.0121 0.0738 + -0.0673 -0.0887 0.1315 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4634 0.4214 0.3101 + 0.4214 0.5573 0.2369 + 0.3101 0.2369 -0.0938 + +Total spin-spin coupling tensor J (Hz): + 3.6817 0.9690 0.5120 + 0.8888 3.7281 0.3718 + 0.3234 0.2392 3.0406 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -1.737 -2.672 3.782 iso= -0.209 + J[12,13](PSO) 1.555 2.270 -3.131 iso= 0.231 + J[12,13](FC) 3.365 3.365 3.365 iso= 3.365 + J[12,13](SD) 0.070 0.094 0.124 iso= 0.096 + J[12,13](SD/FC) -0.519 -0.124 0.643 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 2.733 2.934 4.783 iso= 3.483 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0864 0.7987 1.1209 + -3.7602 1.6769 -3.1641 + -0.4223 0.0221 1.1408 +Paramagnetic contribution to J (Hz): + -0.9153 -1.3033 -0.9298 + 3.2624 -1.5692 2.9815 + 0.6034 -0.2056 -1.4005 +Fermi-contact contribution to J (Hz): + -0.2497 0.0000 0.0000 + 0.0000 -0.2497 0.0000 + 0.0000 0.0000 -0.2497 +Spin-dipolar contribution to J (Hz): + 0.0747 -0.1485 0.0261 + 0.0426 0.0859 0.0271 + 0.0956 -0.0338 0.0453 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0841 -0.2427 0.0563 + -0.2427 0.0694 -0.3292 + 0.0563 -0.3292 0.0148 + +Total spin-spin coupling tensor J (Hz): + -0.0880 -0.8957 0.2734 + -0.6979 0.0132 -0.4847 + 0.3330 -0.5465 -0.4492 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 0.843 0.527 2.534 iso= 1.301 + J[12,14](PSO) -1.145 -0.571 -2.169 iso= -1.295 + J[12,14](FC) -0.250 -0.250 -0.250 iso= -0.250 + J[12,14](SD) -0.007 0.102 0.111 iso= 0.069 + J[12,14](SD/FC) -0.058 -0.159 0.217 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -0.616 -0.351 0.444 iso= -0.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8293 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1666 0.0361 1.1111 + -1.7853 -1.1420 -1.0181 + -0.0410 -0.0076 -1.2210 +Paramagnetic contribution to J (Hz): + -0.0804 -0.1037 -1.0796 + 1.7130 1.1278 1.0016 + 0.0711 0.0010 1.1780 +Fermi-contact contribution to J (Hz): + 0.0306 0.0000 0.0000 + 0.0000 0.0306 0.0000 + 0.0000 0.0000 0.0306 +Spin-dipolar contribution to J (Hz): + -0.0114 -0.0342 -0.0061 + 0.0246 0.0090 0.0071 + -0.0081 -0.0098 0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0424 -0.0046 -0.0121 + -0.0046 0.0103 -0.0313 + -0.0121 -0.0313 0.0321 + +Total spin-spin coupling tensor J (Hz): + 0.0631 -0.1064 0.0133 + -0.0523 0.0358 -0.0406 + 0.0099 -0.0477 0.0216 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -1.168 -1.353 0.325 iso= -0.732 + J[12,15](PSO) 1.141 1.324 -0.239 iso= 0.742 + J[12,15](FC) 0.031 0.031 0.031 iso= 0.031 + J[12,15](SD) 0.001 -0.007 0.006 iso= -0.000 + J[12,15](SD/FC) 0.014 -0.024 0.010 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.018 -0.029 0.132 iso= 0.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7403 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7315 0.6422 1.3717 + 0.9772 -0.7468 0.3447 + -0.9823 -0.1343 -1.1478 +Paramagnetic contribution to J (Hz): + -0.6165 -0.6096 -1.3464 + -0.9463 0.6934 -0.3353 + 1.0158 0.1506 1.0809 +Fermi-contact contribution to J (Hz): + -0.0661 0.0000 0.0000 + 0.0000 -0.0661 0.0000 + 0.0000 0.0000 -0.0661 +Spin-dipolar contribution to J (Hz): + 0.0026 0.0016 0.0073 + -0.0021 -0.0010 0.0008 + -0.0113 -0.0008 0.0070 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0814 0.0814 -0.0094 + 0.0814 0.0635 0.0204 + -0.0094 0.0204 0.0179 + +Total spin-spin coupling tensor J (Hz): + -0.0298 0.1156 0.0232 + 0.1103 -0.0570 0.0307 + 0.0128 0.0358 -0.1081 + + Diagonalized JT*J matrix: + + J[12,16](DSO) 0.961 -1.147 -0.977 iso= -0.388 + J[12,16](PSO) -0.876 1.078 0.956 iso= 0.386 + J[12,16](FC) -0.066 -0.066 -0.066 iso= -0.066 + J[12,16](SD) 0.001 0.008 0.000 iso= 0.003 + J[12,16](SD/FC) 0.056 0.017 -0.074 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) 0.076 -0.110 -0.160 iso= -0.065 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7629 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7408 0.5502 0.7721 + 0.1012 -2.4585 -0.0682 + 2.4012 1.4298 1.1290 +Paramagnetic contribution to J (Hz): + 2.6427 -0.4940 -0.5939 + -0.0794 2.3520 0.1045 + -2.2538 -1.3411 -1.0547 +Fermi-contact contribution to J (Hz): + -0.5299 0.0000 0.0000 + 0.0000 -0.5299 0.0000 + 0.0000 0.0000 -0.5299 +Spin-dipolar contribution to J (Hz): + -0.0547 0.0071 -0.0357 + -0.0040 0.0025 -0.0147 + -0.0008 -0.0149 -0.0459 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0074 -0.0847 -0.1227 + -0.0847 0.2056 -0.0056 + -0.1227 -0.0056 -0.1983 + +Total spin-spin coupling tensor J (Hz): + -0.6901 -0.0213 0.0199 + -0.0670 -0.4283 0.0161 + 0.0240 0.0682 -0.6998 + + Diagonalized JT*J matrix: + + J[12,22](DSO) -2.308 0.453 -2.215 iso= -1.357 + J[12,22](PSO) 2.210 -0.318 2.049 iso= 1.313 + J[12,22](FC) -0.530 -0.530 -0.530 iso= -0.530 + J[12,22](SD) -0.004 -0.069 -0.025 iso= -0.033 + J[12,22](SD/FC) 0.216 -0.208 -0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) -0.416 -0.672 -0.730 iso= -0.606 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8828 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3141 0.7954 1.1645 + 2.2175 -0.8977 2.6041 + 1.0119 0.8121 -1.0018 +Paramagnetic contribution to J (Hz): + 2.2484 -0.6578 -1.0202 + -2.1245 0.8251 -2.4928 + -0.9325 -0.7449 1.0116 +Fermi-contact contribution to J (Hz): + -0.5619 0.0000 0.0000 + 0.0000 -0.5619 0.0000 + 0.0000 0.0000 -0.5619 +Spin-dipolar contribution to J (Hz): + -0.0530 -0.0225 -0.0036 + 0.0009 -0.0134 -0.0235 + -0.0118 -0.0286 -0.0241 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0210 -0.0691 -0.1611 + -0.0691 -0.0879 -0.1274 + -0.1611 -0.1274 0.0669 + +Total spin-spin coupling tensor J (Hz): + -0.6596 0.0460 -0.0204 + 0.0249 -0.7358 -0.0395 + -0.0936 -0.0888 -0.5095 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -2.255 -0.899 -1.060 iso= -1.405 + J[12,23](PSO) 2.168 0.950 0.967 iso= 1.362 + J[12,23](FC) -0.562 -0.562 -0.562 iso= -0.562 + J[12,23](SD) -0.012 -0.059 -0.020 iso= -0.030 + J[12,23](SD/FC) 0.189 -0.107 -0.082 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) -0.471 -0.677 -0.757 iso= -0.635 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9105 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.8044 2.3543 -0.9309 + 1.4095 2.6679 -3.7247 + -0.0553 0.7988 -3.6359 +Paramagnetic contribution to J (Hz): + 3.5087 -2.2024 0.9360 + -1.3605 -2.1027 3.5814 + 0.1039 -0.8579 3.3603 +Fermi-contact contribution to J (Hz): + 3.6976 0.0000 0.0000 + 0.0000 3.6976 0.0000 + 0.0000 0.0000 3.6976 +Spin-dipolar contribution to J (Hz): + -0.0656 0.0422 0.0232 + -0.0660 -0.0500 -0.0279 + -0.0291 0.0599 0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1352 0.7135 0.0491 + 0.7135 -0.3548 0.1102 + 0.0491 0.1102 0.2195 + +Total spin-spin coupling tensor J (Hz): + 3.4714 0.9075 0.0773 + 0.6966 3.8580 -0.0610 + 0.0686 0.1110 3.6417 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -3.288 -3.347 1.862 iso= -1.591 + J[13,14](PSO) 3.203 3.093 -1.530 iso= 1.589 + J[13,14](FC) 3.698 3.698 3.698 iso= 3.698 + J[13,14](SD) -0.047 -0.003 -0.065 iso= -0.038 + J[13,14](SD/FC) -0.728 0.198 0.530 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 2.838 3.639 4.494 iso= 3.657 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8071 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3078 -2.0832 1.3533 + -1.3959 0.6429 -2.2591 + -0.2121 -0.0876 -2.5017 +Paramagnetic contribution to J (Hz): + 2.2673 1.9416 -1.3066 + 1.2156 -0.6554 2.1757 + 0.2492 0.1115 2.3782 +Fermi-contact contribution to J (Hz): + -3.6456 0.0000 0.0000 + 0.0000 -3.6456 0.0000 + 0.0000 0.0000 -3.6456 +Spin-dipolar contribution to J (Hz): + 0.0330 0.0862 0.0198 + -0.0710 0.0186 -0.0200 + 0.0230 0.0130 0.0055 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5541 0.6202 0.2296 + 0.6202 -0.5075 0.1865 + 0.2296 0.1865 -0.0468 + +Total spin-spin coupling tensor J (Hz): + -3.0990 0.5648 0.2961 + 0.3690 -4.1470 0.0831 + 0.2897 0.2235 -3.8104 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.952 -2.794 1.579 iso= -1.389 + J[13,15](PSO) 2.829 2.652 -1.491 iso= 1.330 + J[13,15](FC) -3.646 -3.646 -3.646 iso= -3.646 + J[13,15](SD) 0.044 -0.004 0.017 iso= 0.019 + J[13,15](SD/FC) 0.911 -0.123 -0.788 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -2.813 -3.915 -4.328 iso= -3.685 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4059 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.0688 -2.1610 3.0132 + 1.4607 2.1774 0.7015 + -2.0050 0.6779 1.7252 +Paramagnetic contribution to J (Hz): + -3.3172 1.9917 -2.7339 + -1.5737 -2.5999 -0.7245 + 2.1056 -0.6893 -2.0566 +Fermi-contact contribution to J (Hz): + 2.8679 0.0000 0.0000 + 0.0000 2.8679 0.0000 + 0.0000 0.0000 2.8679 +Spin-dipolar contribution to J (Hz): + 0.0229 0.0741 -0.0906 + -0.0776 0.0083 -0.0015 + 0.1005 0.0014 -0.0045 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.1274 -0.2473 0.2641 + -0.2473 -0.8174 0.0707 + 0.2641 0.0707 -0.3100 + +Total spin-spin coupling tensor J (Hz): + 4.7698 -0.3426 0.4527 + -0.4378 1.6363 0.0462 + 0.4651 0.0606 2.2220 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 1.835 1.941 4.196 iso= 2.657 + J[13,16](PSO) -2.273 -2.305 -3.395 iso= -2.658 + J[13,16](FC) 2.868 2.868 2.868 iso= 2.868 + J[13,16](SD) 0.007 -0.005 0.024 iso= 0.009 + J[13,16](SD/FC) -0.868 -0.333 1.201 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 1.569 2.166 4.893 iso= 2.876 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7378 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2273 -1.3170 1.4461 + -0.7525 -0.2981 -0.6658 + -0.7559 0.2022 -1.0786 +Paramagnetic contribution to J (Hz): + -0.1375 1.2502 -1.4187 + 0.6816 0.2688 0.6648 + 0.7899 -0.2106 1.0127 +Fermi-contact contribution to J (Hz): + -0.0646 0.0000 0.0000 + 0.0000 -0.0646 0.0000 + 0.0000 0.0000 -0.0646 +Spin-dipolar contribution to J (Hz): + 0.0019 0.0007 0.0090 + -0.0015 -0.0009 -0.0036 + -0.0085 0.0033 0.0078 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1060 -0.0433 -0.0263 + -0.0433 0.0929 0.0010 + -0.0263 0.0010 0.0131 + +Total spin-spin coupling tensor J (Hz): + -0.0789 -0.1094 0.0102 + -0.1158 -0.0020 -0.0036 + -0.0008 -0.0042 -0.1095 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 0.752 -1.003 -0.898 iso= -0.383 + J[13,17](PSO) -0.686 0.943 0.887 iso= 0.381 + J[13,17](FC) -0.065 -0.065 -0.065 iso= -0.065 + J[13,17](SD) 0.000 0.008 0.001 iso= 0.003 + J[13,17](SD/FC) 0.075 0.009 -0.083 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.077 -0.108 -0.159 iso= -0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3940 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4281 -0.5215 2.7890 + 1.4936 -1.2265 2.6776 + 0.5108 -0.6781 1.2319 +Paramagnetic contribution to J (Hz): + 0.4303 0.5869 -2.5616 + -1.4035 1.0662 -2.5909 + -0.2841 0.7579 -1.1669 +Fermi-contact contribution to J (Hz): + 0.4388 0.0000 0.0000 + 0.0000 0.4388 0.0000 + 0.0000 0.0000 0.4388 +Spin-dipolar contribution to J (Hz): + -0.0065 -0.0016 0.0091 + 0.0269 0.0228 0.0032 + 0.0302 -0.0231 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0375 0.0040 0.0400 + 0.0040 -0.0401 0.0859 + 0.0400 0.0859 0.0027 + +Total spin-spin coupling tensor J (Hz): + 0.4719 0.0677 0.2765 + 0.1210 0.2612 0.1759 + 0.2968 0.1427 0.5112 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -1.539 -1.311 2.427 iso= -0.141 + J[13,20](PSO) 1.351 1.115 -2.136 iso= 0.110 + J[13,20](FC) 0.439 0.439 0.439 iso= 0.439 + J[13,20](SD) 0.016 -0.015 0.020 iso= 0.007 + J[13,20](SD/FC) -0.101 0.015 0.086 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) 0.166 0.243 0.835 iso= 0.415 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8543 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9858 -0.6576 1.7723 + -0.3028 -2.6809 -1.0502 + 1.2726 -1.5417 1.1801 +Paramagnetic contribution to J (Hz): + 2.9258 0.6329 -1.5915 + 0.2713 2.5482 0.9948 + -1.0436 1.4590 -0.9681 +Fermi-contact contribution to J (Hz): + -0.6517 0.0000 0.0000 + 0.0000 -0.6517 0.0000 + 0.0000 0.0000 -0.6517 +Spin-dipolar contribution to J (Hz): + -0.0021 0.0166 -0.0277 + 0.0172 0.0042 0.0078 + 0.0103 -0.0173 -0.0213 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0489 -0.0333 -0.1573 + -0.0333 0.1999 -0.1156 + -0.1573 -0.1156 -0.1510 + +Total spin-spin coupling tensor J (Hz): + -0.7627 -0.0414 -0.0043 + -0.0476 -0.5803 -0.1632 + 0.0820 -0.2157 -0.6120 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 0.780 -3.320 -1.947 iso= -1.496 + J[13,21](PSO) -0.638 3.214 1.930 iso= 1.502 + J[13,21](FC) -0.652 -0.652 -0.652 iso= -0.652 + J[13,21](SD) -0.008 0.002 -0.013 iso= -0.006 + J[13,21](SD/FC) 0.121 -0.017 -0.104 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.397 -0.772 -0.786 iso= -0.652 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0571 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9519 0.4111 -2.2882 + 0.1123 -4.4589 -1.1893 + -1.5370 -2.4017 2.4371 +Paramagnetic contribution to J (Hz): + 4.5995 -0.4238 2.2091 + -0.0972 4.1565 1.1095 + 1.4031 2.3165 -1.7810 +Fermi-contact contribution to J (Hz): + 11.3204 0.0000 0.0000 + 0.0000 11.3204 0.0000 + 0.0000 0.0000 11.3204 +Spin-dipolar contribution to J (Hz): + 0.0707 -0.0190 0.0041 + 0.0242 0.0446 -0.0084 + -0.0085 -0.0075 -0.0313 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1699 0.0467 -0.5274 + 0.0467 0.2964 -0.6055 + -0.5274 -0.6055 -0.4662 + +Total spin-spin coupling tensor J (Hz): + 11.2085 0.0150 -0.6023 + 0.0861 11.3590 -0.6938 + -0.6698 -0.6983 11.4790 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -3.901 -4.914 1.841 iso= -2.325 + J[13,22](PSO) 3.892 4.593 -1.510 iso= 2.325 + J[13,22](FC) 11.320 11.320 11.320 iso= 11.320 + J[13,22](SD) 0.012 0.055 0.018 iso= 0.028 + J[13,22](SD/FC) -0.862 0.174 0.688 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) 10.461 11.228 12.357 iso= 11.349 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4192 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1753 -0.1677 -1.0432 + -0.8594 -0.8256 6.6067 + -1.1616 -0.7820 3.4427 +Paramagnetic contribution to J (Hz): + 0.7258 0.1235 0.9953 + 0.8409 0.6847 -6.0216 + 1.1021 1.2817 -2.8398 +Fermi-contact contribution to J (Hz): + 6.5318 0.0000 0.0000 + 0.0000 6.5318 0.0000 + 0.0000 0.0000 6.5318 +Spin-dipolar contribution to J (Hz): + 0.0065 0.0859 -0.0313 + -0.0491 0.1735 0.0167 + 0.0415 0.0316 0.2235 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2632 -0.1837 -0.3011 + -0.1837 -0.0049 0.3926 + -0.3011 0.3926 0.2683 + +Total spin-spin coupling tensor J (Hz): + 5.8257 -0.1419 -0.3803 + -0.2512 6.5594 0.9945 + -0.3191 0.9240 7.6264 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -1.406 -2.274 5.123 iso= 0.481 + J[13,23](PSO) 0.973 1.850 -4.252 iso= -0.476 + J[13,23](FC) 6.532 6.532 6.532 iso= 6.532 + J[13,23](SD) 0.016 0.166 0.221 iso= 0.134 + J[13,23](SD/FC) -0.355 -0.277 0.633 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 5.759 5.996 8.257 iso= 6.670 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5036 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6234 2.8094 1.4399 + -4.3309 -3.3931 -1.2744 + 0.1212 0.0806 -1.2313 +Paramagnetic contribution to J (Hz): + -2.7873 -3.3106 -1.2795 + 4.4047 2.2794 1.1767 + 0.1299 -0.2856 0.7942 +Fermi-contact contribution to J (Hz): + 9.8515 0.0000 0.0000 + 0.0000 9.8515 0.0000 + 0.0000 0.0000 9.8515 +Spin-dipolar contribution to J (Hz): + 0.0687 0.4055 0.1216 + -0.4467 -0.0804 -0.0729 + -0.0450 0.0898 -0.1443 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4682 0.0828 -0.1128 + 0.0828 0.2609 0.0438 + -0.1128 0.0438 0.2073 + +Total spin-spin coupling tensor J (Hz): + 10.2881 -0.0129 0.1692 + -0.2901 8.9183 -0.1267 + 0.0933 -0.0715 9.4773 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.575 -1.270 3.844 iso= -0.334 + J[14,15](PSO) 2.416 0.819 -2.948 iso= 0.095 + J[14,15](FC) 9.852 9.852 9.852 iso= 9.852 + J[14,15](SD) -0.081 -0.153 0.078 iso= -0.052 + J[14,15](SD/FC) 0.278 0.219 -0.497 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 8.889 9.466 10.328 iso= 9.561 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8089 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9393 2.4114 0.6205 + 2.4253 -0.3645 0.5993 + -1.4173 -1.2560 -2.8687 +Paramagnetic contribution to J (Hz): + 0.9880 -2.2292 -0.5993 + -2.3132 0.2771 -0.5293 + 1.4065 1.2423 2.7304 +Fermi-contact contribution to J (Hz): + -3.6147 0.0000 0.0000 + 0.0000 -3.6147 0.0000 + 0.0000 0.0000 -3.6147 +Spin-dipolar contribution to J (Hz): + 0.0394 0.0694 -0.0099 + -0.0904 0.0227 -0.0127 + -0.0090 0.0072 -0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2828 -0.8285 -0.0322 + -0.8285 -0.1587 -0.0299 + -0.0322 -0.0299 -0.1241 + +Total spin-spin coupling tensor J (Hz): + -3.2439 -0.5769 -0.0208 + -0.8068 -3.8381 0.0275 + -0.0519 -0.0363 -3.8823 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -3.001 -2.813 1.641 iso= -1.391 + J[14,16](PSO) 2.870 2.671 -1.546 iso= 1.332 + J[14,16](FC) -3.615 -3.615 -3.615 iso= -3.615 + J[14,16](SD) 0.044 -0.005 0.017 iso= 0.019 + J[14,16](SD/FC) 0.914 -0.121 -0.793 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -2.788 -3.882 -4.295 iso= -3.655 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8312 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7111 1.5634 0.6331 + -0.4347 -1.4899 -0.1553 + -0.6520 -0.2376 -1.4217 +Paramagnetic contribution to J (Hz): + -0.5945 -1.5211 -0.6112 + 0.4693 1.4496 0.1674 + 0.6704 0.2425 1.3743 +Fermi-contact contribution to J (Hz): + 0.0279 0.0000 0.0000 + 0.0000 0.0279 0.0000 + 0.0000 0.0000 0.0279 +Spin-dipolar contribution to J (Hz): + -0.0107 -0.0210 0.0020 + 0.0402 0.0057 0.0015 + 0.0017 -0.0015 0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0331 0.0251 -0.0190 + 0.0251 0.0035 -0.0255 + -0.0190 -0.0255 0.0296 + +Total spin-spin coupling tensor J (Hz): + 0.1008 0.0463 0.0049 + 0.0999 -0.0032 -0.0119 + 0.0010 -0.0221 0.0150 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.397 -1.652 0.848 iso= -0.734 + J[14,17](PSO) 1.351 1.603 -0.724 iso= 0.743 + J[14,17](FC) 0.028 0.028 0.028 iso= 0.028 + J[14,17](SD) 0.005 0.001 -0.006 iso= -0.000 + J[14,17](SD/FC) 0.030 -0.012 -0.018 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.017 -0.032 0.128 iso= 0.038 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9567 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0817 1.4530 0.6161 + 1.6311 -0.5983 1.0082 + 0.7049 0.9902 -2.2032 +Paramagnetic contribution to J (Hz): + 2.0416 -1.3880 -0.5826 + -1.5594 0.5968 -0.9735 + -0.6566 -0.9331 2.1728 +Fermi-contact contribution to J (Hz): + -0.0290 0.0000 0.0000 + 0.0000 -0.0290 0.0000 + 0.0000 0.0000 -0.0290 +Spin-dipolar contribution to J (Hz): + 0.0030 0.0160 0.0136 + -0.0300 -0.0027 -0.0171 + -0.0081 -0.0009 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0045 -0.1042 -0.0983 + -0.1042 0.0008 -0.1331 + -0.0983 -0.1331 -0.0054 + +Total spin-spin coupling tensor J (Hz): + -0.0615 -0.0232 -0.0512 + -0.0625 -0.0324 -0.1155 + -0.0580 -0.0770 -0.0643 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -2.991 -1.795 -0.097 iso= -1.628 + J[14,20](PSO) 2.903 1.750 0.159 iso= 1.604 + J[14,20](FC) -0.029 -0.029 -0.029 iso= -0.029 + J[14,20](SD) 0.001 0.005 -0.006 iso= 0.000 + J[14,20](SD/FC) 0.093 0.112 -0.205 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.023 0.043 -0.178 iso= -0.053 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2654 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2835 1.2265 0.5657 + 0.4749 -1.3870 0.0272 + 1.9823 2.4196 -0.2140 +Paramagnetic contribution to J (Hz): + 1.2425 -1.1535 -0.4917 + -0.4115 1.3399 0.0200 + -1.8957 -2.3305 0.2112 +Fermi-contact contribution to J (Hz): + 0.1015 0.0000 0.0000 + 0.0000 0.1015 0.0000 + 0.0000 0.0000 0.1015 +Spin-dipolar contribution to J (Hz): + 0.0127 0.0098 0.0297 + -0.0559 -0.0012 -0.0255 + -0.0060 0.0106 0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0262 -0.0236 -0.0535 + -0.0236 0.0219 -0.0325 + -0.0535 -0.0325 0.0042 + +Total spin-spin coupling tensor J (Hz): + 0.0470 0.0591 0.0502 + -0.0161 0.0751 -0.0108 + 0.0270 0.0672 0.1143 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -2.000 -2.034 1.149 iso= -0.962 + J[14,21](PSO) 1.912 1.937 -1.056 iso= 0.931 + J[14,21](FC) 0.102 0.102 0.102 iso= 0.102 + J[14,21](SD) 0.002 0.025 -0.004 iso= 0.008 + J[14,21](SD/FC) 0.016 0.034 -0.050 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) 0.031 0.064 0.142 iso= 0.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5440 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0904 -0.9488 -0.7366 + 0.7805 -0.1894 0.3568 + 1.0251 3.6836 0.6465 +Paramagnetic contribution to J (Hz): + 1.9450 0.9353 0.7202 + -0.7484 0.2400 -0.1403 + -1.0077 -3.4599 -0.5891 +Fermi-contact contribution to J (Hz): + -0.3365 0.0000 0.0000 + 0.0000 -0.3365 0.0000 + 0.0000 0.0000 -0.3365 +Spin-dipolar contribution to J (Hz): + -0.0227 -0.0002 -0.0377 + 0.0558 -0.0168 -0.0124 + -0.0056 0.0050 -0.0127 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1308 -0.0590 0.0827 + -0.0590 -0.0619 -0.0665 + 0.0827 -0.0665 -0.0689 + +Total spin-spin coupling tensor J (Hz): + -0.3738 -0.0727 0.0286 + 0.0288 -0.3646 0.1376 + 0.0946 0.1622 -0.3607 + + Diagonalized JT*J matrix: + + J[14,22](DSO) 2.258 -1.944 -1.947 iso= -0.544 + J[14,22](PSO) -1.987 1.795 1.788 iso= 0.532 + J[14,22](FC) -0.336 -0.336 -0.336 iso= -0.336 + J[14,22](SD) -0.018 -0.045 0.010 iso= -0.017 + J[14,22](SD/FC) -0.126 0.175 -0.048 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) -0.209 -0.356 -0.534 iso= -0.366 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.4029 -0.2047 -0.2479 + 1.1193 0.7490 1.4094 + 0.3051 1.2037 -2.4573 +Paramagnetic contribution to J (Hz): + 3.2870 0.2328 0.2384 + -1.0880 -0.5842 -1.2885 + -0.3016 -1.0793 2.4113 +Fermi-contact contribution to J (Hz): + 1.0485 0.0000 0.0000 + 0.0000 1.0485 0.0000 + 0.0000 0.0000 1.0485 +Spin-dipolar contribution to J (Hz): + -0.0042 -0.0291 -0.0016 + 0.0227 -0.0213 -0.0036 + -0.0092 -0.0312 -0.0069 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1473 0.0022 -0.0685 + 0.0022 -0.1885 -0.1807 + -0.0685 -0.1807 0.0413 + +Total spin-spin coupling tensor J (Hz): + 1.0756 0.0012 -0.0796 + 0.0562 1.0036 -0.0633 + -0.0742 -0.0876 1.0369 + + Diagonalized JT*J matrix: + + J[14,23](DSO) 0.298 -2.615 -2.795 iso= -1.704 + J[14,23](PSO) -0.131 2.537 2.708 iso= 1.705 + J[14,23](FC) 1.049 1.049 1.049 iso= 1.049 + J[14,23](SD) -0.032 -0.004 0.004 iso= -0.011 + J[14,23](SD/FC) -0.247 0.046 0.201 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) 0.936 1.013 1.167 iso= 1.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9127 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3199 1.5409 -0.0469 + -0.8410 3.0398 0.2572 + -0.1932 -3.7830 -3.5044 +Paramagnetic contribution to J (Hz): + 4.0602 -1.3441 -0.0169 + 0.9113 -2.4836 -0.3142 + 0.1564 3.6721 3.2018 +Fermi-contact contribution to J (Hz): + 3.6919 0.0000 0.0000 + 0.0000 3.6919 0.0000 + 0.0000 0.0000 3.6919 +Spin-dipolar contribution to J (Hz): + -0.0574 0.0722 0.0205 + -0.0561 -0.0550 0.0374 + -0.0469 0.0035 -0.0028 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1661 -0.7482 -0.1237 + -0.7482 -0.0050 -0.1221 + -0.1237 -0.1221 0.1710 + +Total spin-spin coupling tensor J (Hz): + 3.2088 -0.4792 -0.1670 + -0.7340 4.1881 -0.1417 + -0.2074 -0.2296 3.5574 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.159 -3.260 1.634 iso= -1.595 + J[15,16](PSO) 3.094 3.014 -1.330 iso= 1.593 + J[15,16](FC) 3.692 3.692 3.692 iso= 3.692 + J[15,16](SD) -0.046 -0.003 -0.066 iso= -0.038 + J[15,16](SD/FC) -0.747 0.192 0.555 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 2.833 3.635 4.486 iso= 3.651 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5831 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1666 4.4553 0.5897 + -0.8126 0.8788 -0.3456 + -1.4688 -1.4635 0.8303 +Paramagnetic contribution to J (Hz): + -1.6992 -4.0108 -0.5799 + 1.2640 -0.9993 0.3487 + 1.4687 1.4675 -1.1577 +Fermi-contact contribution to J (Hz): + -0.2172 0.0000 0.0000 + 0.0000 -0.2172 0.0000 + 0.0000 0.0000 -0.2172 +Spin-dipolar contribution to J (Hz): + 0.1299 -0.0550 -0.0695 + 0.1389 0.0608 0.0364 + 0.0040 0.0141 0.0130 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1143 0.3282 -0.1140 + 0.3282 -0.0678 -0.2106 + -0.1140 -0.2106 -0.0465 + +Total spin-spin coupling tensor J (Hz): + 0.4943 0.7177 -0.1737 + 0.9185 -0.3447 -0.1711 + -0.1100 -0.1924 -0.5781 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 0.857 0.351 2.668 iso= 1.292 + J[15,17](PSO) -1.169 -0.524 -2.163 iso= -1.285 + J[15,17](FC) -0.217 -0.217 -0.217 iso= -0.217 + J[15,17](SD) -0.006 0.065 0.145 iso= 0.068 + J[15,17](SD/FC) -0.047 -0.179 0.226 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -0.582 -0.505 0.659 iso= -0.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4739 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0992 2.1924 0.9532 + -0.1720 -0.8343 -0.0747 + 0.2645 0.8745 -0.6672 +Paramagnetic contribution to J (Hz): + 0.1802 -2.1241 -0.8693 + 0.2356 0.8039 0.1254 + -0.2078 -0.8269 0.6440 +Fermi-contact contribution to J (Hz): + 0.1198 0.0000 0.0000 + 0.0000 0.1198 0.0000 + 0.0000 0.0000 0.1198 +Spin-dipolar contribution to J (Hz): + -0.0074 -0.0091 -0.0232 + 0.0052 -0.0232 -0.0377 + 0.0069 0.0164 0.0151 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0003 -0.0018 -0.0131 + -0.0018 0.0120 -0.0157 + -0.0131 -0.0157 -0.0123 + +Total spin-spin coupling tensor J (Hz): + 0.1937 0.0574 0.0476 + 0.0670 0.0783 -0.0027 + 0.0506 0.0483 0.0994 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -1.444 -1.012 0.855 iso= -0.534 + J[15,18](PSO) 1.377 0.957 -0.706 iso= 0.543 + J[15,18](FC) 0.120 0.120 0.120 iso= 0.120 + J[15,18](SD) -0.016 0.016 -0.016 iso= -0.005 + J[15,18](SD/FC) 0.015 -0.003 -0.012 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 0.052 0.078 0.241 iso= 0.124 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3964 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9038 1.1358 0.1887 + 0.4201 -0.0497 0.6134 + 0.5923 2.1007 -0.4533 +Paramagnetic contribution to J (Hz): + 1.8763 -1.0664 -0.1274 + -0.3670 0.0737 -0.5033 + -0.5353 -2.0051 0.4715 +Fermi-contact contribution to J (Hz): + 0.0374 0.0000 0.0000 + 0.0000 0.0374 0.0000 + 0.0000 0.0000 0.0374 +Spin-dipolar contribution to J (Hz): + -0.0116 0.0239 0.0230 + -0.0572 0.0163 -0.0125 + 0.0099 -0.0024 -0.0202 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1117 -0.0509 -0.0652 + -0.0509 0.1038 0.0196 + -0.0652 0.0196 0.0079 + +Total spin-spin coupling tensor J (Hz): + -0.1133 0.0424 0.0192 + -0.0549 0.1814 0.1171 + 0.0018 0.1128 0.0433 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.523 -1.126 0.242 iso= -0.802 + J[15,19](PSO) 1.454 1.159 -0.191 iso= 0.807 + J[15,19](FC) 0.037 0.037 0.037 iso= 0.037 + J[15,19](SD) -0.004 -0.014 0.003 iso= -0.005 + J[15,19](SD/FC) 0.014 -0.136 0.122 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) -0.021 -0.080 0.213 iso= 0.037 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3270 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.4537 0.7783 0.2129 + -0.5216 0.8178 1.0812 + -0.3281 1.4705 -2.4700 +Paramagnetic contribution to J (Hz): + 3.3270 -0.7783 -0.2022 + 0.5210 -0.6464 -0.9671 + 0.3274 -1.3498 2.4280 +Fermi-contact contribution to J (Hz): + 1.0500 0.0000 0.0000 + 0.0000 1.0500 0.0000 + 0.0000 0.0000 1.0500 +Spin-dipolar contribution to J (Hz): + -0.0044 0.0339 0.0006 + -0.0241 -0.0230 -0.0118 + 0.0033 -0.0222 -0.0046 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1012 -0.0132 0.0440 + -0.0132 -0.1817 -0.1983 + 0.0440 -0.1983 0.0805 + +Total spin-spin coupling tensor J (Hz): + 1.0201 0.0207 0.0554 + -0.0379 1.0167 -0.0960 + 0.0466 -0.0998 1.0839 + + Diagonalized JT*J matrix: + + J[15,20](DSO) 0.268 -2.585 -2.789 iso= -1.702 + J[15,20](PSO) -0.103 2.509 2.703 iso= 1.703 + J[15,20](FC) 1.050 1.050 1.050 iso= 1.050 + J[15,20](SD) -0.032 -0.004 0.004 iso= -0.011 + J[15,20](SD/FC) -0.243 0.042 0.201 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) 0.940 1.013 1.169 iso= 1.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5338 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8651 0.0534 -0.0746 + -0.4202 -0.1796 0.0678 + -0.9669 4.1081 0.4444 +Paramagnetic contribution to J (Hz): + 1.7142 -0.0689 0.0719 + 0.3654 0.2397 0.1333 + 0.9342 -3.8766 -0.3908 +Fermi-contact contribution to J (Hz): + -0.3350 0.0000 0.0000 + 0.0000 -0.3350 0.0000 + 0.0000 0.0000 -0.3350 +Spin-dipolar contribution to J (Hz): + -0.0463 0.0039 0.0220 + -0.0421 -0.0055 -0.0370 + -0.0029 0.0048 -0.0017 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1847 0.0204 -0.0102 + 0.0204 -0.0820 -0.0401 + -0.0102 -0.0401 -0.1027 + +Total spin-spin coupling tensor J (Hz): + -0.3476 0.0087 0.0090 + -0.0766 -0.3623 0.1240 + -0.0459 0.1962 -0.3857 + + Diagonalized JT*J matrix: + + J[15,21](DSO) 2.273 -1.932 -1.941 iso= -0.533 + J[15,21](PSO) -2.000 1.782 1.781 iso= 0.521 + J[15,21](FC) -0.335 -0.335 -0.335 iso= -0.335 + J[15,21](SD) -0.018 -0.046 0.010 iso= -0.018 + J[15,21](SD/FC) -0.126 0.175 -0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) -0.206 -0.356 -0.534 iso= -0.365 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9746 -2.0305 -0.7149 + -0.5046 -0.8867 0.0307 + -1.5656 2.2877 -1.0561 +Paramagnetic contribution to J (Hz): + 0.9461 1.9311 0.6507 + 0.4275 0.8772 0.0095 + 1.4983 -2.2103 1.0034 +Fermi-contact contribution to J (Hz): + 0.0970 0.0000 0.0000 + 0.0000 0.0970 0.0000 + 0.0000 0.0000 0.0970 +Spin-dipolar contribution to J (Hz): + 0.0292 -0.0188 -0.0275 + 0.0528 -0.0110 0.0005 + 0.0123 0.0040 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0364 0.0464 0.0276 + 0.0464 0.0043 -0.0313 + 0.0276 -0.0313 0.0321 + +Total spin-spin coupling tensor J (Hz): + 0.0613 -0.0717 -0.0640 + 0.0221 0.0808 0.0094 + -0.0274 0.0501 0.0807 + + Diagonalized JT*J matrix: + + J[15,22](DSO) -2.008 -2.045 1.136 iso= -0.972 + J[15,22](PSO) 1.921 1.950 -1.044 iso= 0.942 + J[15,22](FC) 0.097 0.097 0.097 iso= 0.097 + J[15,22](SD) 0.001 0.025 -0.003 iso= 0.007 + J[15,22](SD/FC) 0.017 0.034 -0.051 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,22](Total) 0.027 0.060 0.136 iso= 0.074 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9552 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4256 -1.2474 -0.3746 + -1.4307 0.1055 0.6059 + -0.4524 0.6497 -2.5610 +Paramagnetic contribution to J (Hz): + 2.3771 1.1792 0.3473 + 1.3638 -0.0741 -0.5876 + 0.4160 -0.6053 2.5059 +Fermi-contact contribution to J (Hz): + -0.0255 0.0000 0.0000 + 0.0000 -0.0255 0.0000 + 0.0000 0.0000 -0.0255 +Spin-dipolar contribution to J (Hz): + 0.0083 -0.0172 -0.0140 + 0.0314 -0.0064 -0.0034 + 0.0090 -0.0085 -0.0014 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0062 0.1370 0.0610 + 0.1370 -0.0551 -0.1110 + 0.0610 -0.1110 0.0489 + +Total spin-spin coupling tensor J (Hz): + -0.0595 0.0516 0.0197 + 0.1015 -0.0557 -0.0961 + 0.0336 -0.0751 -0.0332 + + Diagonalized JT*J matrix: + + J[15,23](DSO) -2.993 -1.728 -0.160 iso= -1.627 + J[15,23](PSO) 2.904 1.685 0.220 iso= 1.603 + J[15,23](FC) -0.026 -0.026 -0.026 iso= -0.026 + J[15,23](SD) 0.001 0.005 -0.005 iso= 0.000 + J[15,23](SD/FC) 0.091 0.110 -0.201 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,23](Total) -0.023 0.046 -0.172 iso= -0.049 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4160 -3.9124 3.6046 + -2.1697 1.6087 -2.7578 + -1.6344 1.2889 -2.6339 +Paramagnetic contribution to J (Hz): + -0.0824 3.3242 -3.4029 + 1.5877 -1.5403 2.6570 + 1.7730 -1.4089 2.2985 +Fermi-contact contribution to J (Hz): + 3.3728 0.0000 0.0000 + 0.0000 3.3728 0.0000 + 0.0000 0.0000 3.3728 +Spin-dipolar contribution to J (Hz): + 0.1356 -0.0655 0.0481 + -0.0960 0.0211 -0.1365 + -0.0396 0.0750 0.1362 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3958 -0.2409 -0.3402 + -0.2409 0.7130 0.2102 + -0.3402 0.2102 -0.3172 + +Total spin-spin coupling tensor J (Hz): + 3.4462 -0.8945 -0.0904 + -0.9190 4.1754 -0.0270 + -0.2412 0.1651 2.8565 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -1.809 -2.696 3.896 iso= -0.203 + J[16,17](PSO) 1.605 2.295 -3.224 iso= 0.225 + J[16,17](FC) 3.373 3.373 3.373 iso= 3.373 + J[16,17](SD) 0.069 0.094 0.130 iso= 0.098 + J[16,17](SD/FC) -0.497 -0.128 0.625 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 2.741 2.938 4.799 iso= 3.493 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0932 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8406 -1.5338 2.8804 + -0.3267 -2.1132 -0.5687 + 0.5862 -0.8059 -1.1239 +Paramagnetic contribution to J (Hz): + 0.9032 1.5027 -2.7181 + 0.2666 2.0132 0.5325 + -0.4915 0.8038 1.1286 +Fermi-contact contribution to J (Hz): + -3.0721 0.0000 0.0000 + 0.0000 -3.0721 0.0000 + 0.0000 0.0000 -3.0721 +Spin-dipolar contribution to J (Hz): + 0.0228 -0.0211 0.0203 + -0.0214 0.0325 0.0494 + 0.0125 0.0060 0.0180 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6241 0.1747 -0.0454 + 0.1747 0.0391 0.4433 + -0.0454 0.4433 0.5850 + +Total spin-spin coupling tensor J (Hz): + -3.6109 0.1225 0.1371 + 0.0932 -3.1005 0.4565 + 0.0617 0.4472 -2.4644 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.662 -1.821 -0.595 iso= -1.359 + J[16,18](PSO) 1.649 1.732 0.665 iso= 1.348 + J[16,18](FC) -3.072 -3.072 -3.072 iso= -3.072 + J[16,18](SD) 0.045 -0.002 0.031 iso= 0.024 + J[16,18](SD/FC) 0.824 -0.163 -0.661 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) -2.216 -3.327 -3.633 iso= -3.059 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3240 -0.7019 1.5242 + 0.7451 -2.2729 1.1200 + 1.2483 -1.5418 1.8561 +Paramagnetic contribution to J (Hz): + 2.2413 0.7300 -1.2912 + -0.7177 2.0963 -1.1228 + -1.0741 1.5865 -1.6581 +Fermi-contact contribution to J (Hz): + -2.9079 0.0000 0.0000 + 0.0000 -2.9079 0.0000 + 0.0000 0.0000 -2.9079 +Spin-dipolar contribution to J (Hz): + -0.0301 -0.0184 -0.0012 + 0.0771 -0.0075 0.0259 + -0.0151 -0.0451 -0.0313 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2639 0.0860 0.4745 + 0.0860 -0.2989 -0.2522 + 0.4745 -0.2522 0.0351 + +Total spin-spin coupling tensor J (Hz): + -2.7568 0.0956 0.7062 + 0.1904 -3.3909 -0.2292 + 0.6335 -0.2527 -2.7060 + + Diagonalized JT*J matrix: + + J[16,19](DSO) 1.254 -1.943 -2.052 iso= -0.914 + J[16,19](PSO) -0.991 1.779 1.891 iso= 0.893 + J[16,19](FC) -2.908 -2.908 -2.908 iso= -2.908 + J[16,19](SD) -0.040 0.014 -0.042 iso= -0.023 + J[16,19](SD/FC) 0.628 -0.071 -0.557 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) -2.057 -3.129 -3.668 iso= -2.951 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4244 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5777 0.5489 0.9054 + -1.1674 -0.9217 6.2686 + -0.7229 -0.7433 3.8776 +Paramagnetic contribution to J (Hz): + 1.1569 -0.5979 -1.0628 + 1.0660 0.7840 -5.6920 + 0.5583 1.2484 -3.3079 +Fermi-contact contribution to J (Hz): + 6.3685 0.0000 0.0000 + 0.0000 6.3685 0.0000 + 0.0000 0.0000 6.3685 +Spin-dipolar contribution to J (Hz): + 0.0293 -0.0554 -0.0294 + 0.0787 0.1721 0.0403 + -0.1019 0.0243 0.1971 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3477 0.1194 0.1743 + 0.1194 -0.0805 0.3727 + 0.1743 0.3727 0.4284 + +Total spin-spin coupling tensor J (Hz): + 5.6293 0.0151 -0.0125 + 0.0967 6.3225 0.9896 + -0.0923 0.9021 7.5636 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -1.440 -2.290 5.108 iso= 0.459 + J[16,20](PSO) 1.009 1.866 -4.243 iso= -0.456 + J[16,20](FC) 6.368 6.368 6.368 iso= 6.368 + J[16,20](SD) 0.016 0.163 0.219 iso= 0.133 + J[16,20](SD/FC) -0.351 -0.270 0.621 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 5.603 5.838 8.074 iso= 6.505 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0577 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1325 0.6057 -0.7088 + 0.5307 -4.5114 -1.3766 + -1.7005 -2.3888 2.6563 +Paramagnetic contribution to J (Hz): + 4.8381 -0.5547 0.4377 + -0.5099 4.2004 1.3160 + 1.4813 2.3194 -2.0492 +Fermi-contact contribution to J (Hz): + 11.3767 0.0000 0.0000 + 0.0000 11.3767 0.0000 + 0.0000 0.0000 11.3767 +Spin-dipolar contribution to J (Hz): + 0.0577 0.0150 0.0245 + -0.0242 0.0474 -0.0190 + 0.0372 -0.0074 -0.0195 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1388 0.2401 0.4714 + 0.2401 0.2645 -0.7008 + 0.4714 -0.7008 -0.1256 + +Total spin-spin coupling tensor J (Hz): + 11.0011 0.3061 0.2248 + 0.2366 11.3775 -0.7804 + 0.2895 -0.7777 11.8387 + + Diagonalized JT*J matrix: + + J[16,21](DSO) -3.907 -4.919 1.839 iso= -2.329 + J[16,21](PSO) 3.899 4.598 -1.508 iso= 2.330 + J[16,21](FC) 11.377 11.377 11.377 iso= 11.377 + J[16,21](SD) 0.012 0.055 0.019 iso= 0.029 + J[16,21](SD/FC) -0.868 0.172 0.696 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) 10.513 11.283 12.422 iso= 11.406 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8542 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2271 0.9053 -2.8409 + 0.3700 -2.9787 -0.3220 + -2.4526 -0.7931 -0.2801 +Paramagnetic contribution to J (Hz): + 1.3363 -0.9033 2.6160 + -0.3683 2.8365 0.3249 + 2.1748 0.7809 0.3326 +Fermi-contact contribution to J (Hz): + -0.6369 0.0000 0.0000 + 0.0000 -0.6369 0.0000 + 0.0000 0.0000 -0.6369 +Spin-dipolar contribution to J (Hz): + -0.0155 -0.0062 0.0314 + -0.0136 0.0112 -0.0046 + -0.0114 -0.0186 -0.0142 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1087 0.1389 0.1354 + 0.1389 0.1606 -0.1203 + 0.1354 -0.1203 -0.0519 + +Total spin-spin coupling tensor J (Hz): + -0.6519 0.1347 -0.0581 + 0.1270 -0.6072 -0.1221 + -0.1539 -0.1512 -0.6505 + + Diagonalized JT*J matrix: + + J[16,22](DSO) 0.745 -3.411 -1.820 iso= -1.495 + J[16,22](PSO) -0.606 3.282 1.829 iso= 1.502 + J[16,22](FC) -0.637 -0.637 -0.637 iso= -0.637 + J[16,22](SD) -0.008 0.000 -0.011 iso= -0.006 + J[16,22](SD/FC) 0.120 0.010 -0.130 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.385 -0.756 -0.768 iso= -0.637 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3791 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3602 0.4531 -2.3793 + -2.6512 -0.8235 2.6324 + -0.8419 -0.3386 0.1267 +Paramagnetic contribution to J (Hz): + -0.2689 -0.5948 2.1920 + 2.4829 0.7169 -2.5358 + 0.6562 0.4356 -0.2046 +Fermi-contact contribution to J (Hz): + 0.4403 0.0000 0.0000 + 0.0000 0.4403 0.0000 + 0.0000 0.0000 0.4403 +Spin-dipolar contribution to J (Hz): + 0.0047 0.0134 -0.0094 + -0.0203 0.0272 -0.0027 + -0.0347 -0.0121 -0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0385 -0.0535 -0.0061 + -0.0535 -0.0290 0.0832 + -0.0061 0.0832 -0.0095 + +Total spin-spin coupling tensor J (Hz): + 0.5748 -0.1819 -0.2029 + -0.2422 0.3319 0.1771 + -0.2265 0.1680 0.3438 + + Diagonalized JT*J matrix: + + J[16,23](DSO) -1.523 -1.271 2.457 iso= -0.112 + J[16,23](PSO) 1.333 1.073 -2.163 iso= 0.081 + J[16,23](FC) 0.440 0.440 0.440 iso= 0.440 + J[16,23](SD) 0.018 -0.016 0.021 iso= 0.008 + J[16,23](SD/FC) -0.103 0.013 0.090 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,23](Total) 0.165 0.240 0.846 iso= 0.417 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4365 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7188 3.2828 5.7325 + -0.1513 -1.4939 -0.1539 + -0.3480 1.9620 1.8562 +Paramagnetic contribution to J (Hz): + 1.1144 -2.9263 -5.1730 + 0.7750 0.9498 0.4543 + 1.3741 -1.8260 -1.4746 +Fermi-contact contribution to J (Hz): + 11.4499 0.0000 0.0000 + 0.0000 11.4499 0.0000 + 0.0000 0.0000 11.4499 +Spin-dipolar contribution to J (Hz): + 0.0263 0.1927 0.4629 + -0.2228 -0.1090 -0.0215 + -0.2640 0.2387 0.0825 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0582 -0.1269 -0.2307 + -0.1269 0.1157 -0.0815 + -0.2307 -0.0815 -0.1740 + +Total spin-spin coupling tensor J (Hz): + 10.9300 0.4222 0.7917 + 0.2739 10.9126 0.1974 + 0.5314 0.2932 11.7400 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -3.659 -1.458 3.761 iso= -0.452 + J[17,18](PSO) 2.439 0.963 -2.812 iso= 0.197 + J[17,18](FC) 11.450 11.450 11.450 iso= 11.450 + J[17,18](SD) -0.006 -0.175 0.181 iso= -0.000 + J[17,18](SD/FC) 0.242 0.113 -0.355 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 10.465 10.893 12.225 iso= 11.194 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8458 -0.1763 -0.7163 + -0.7098 -3.0597 3.0441 + -1.6425 3.2958 -0.1151 +Paramagnetic contribution to J (Hz): + 5.2187 0.5283 1.1335 + 0.9637 2.6725 -3.0401 + 1.8878 -3.2282 0.0897 +Fermi-contact contribution to J (Hz): + 18.6402 0.0000 0.0000 + 0.0000 18.6402 0.0000 + 0.0000 0.0000 18.6402 +Spin-dipolar contribution to J (Hz): + 0.4067 -0.1056 0.1040 + -0.0775 0.0328 0.1080 + 0.1588 0.0907 0.1964 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3805 -0.3219 -1.0521 + -0.3219 0.5710 0.0250 + -1.0521 0.0250 -0.1906 + +Total spin-spin coupling tensor J (Hz): + 18.0393 -0.0756 -0.5310 + -0.1455 18.8568 0.1370 + -0.6481 0.1834 18.6206 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -5.280 -5.012 1.271 iso= -3.007 + J[17,19](PSO) 5.123 4.713 -1.854 iso= 2.660 + J[17,19](FC) 18.640 18.640 18.640 iso= 18.640 + J[17,19](SD) 0.465 -0.057 0.228 iso= 0.212 + J[17,19](SD/FC) -1.276 0.434 0.843 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 17.673 18.717 19.127 iso= 18.506 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3455 -0.6370 -0.9382 + -2.5658 -0.1771 2.0575 + -1.1651 0.8418 -1.6909 +Paramagnetic contribution to J (Hz): + 2.2916 0.4865 0.8083 + 2.4398 0.1637 -1.9501 + 1.0865 -0.8035 1.6287 +Fermi-contact contribution to J (Hz): + -0.5609 0.0000 0.0000 + 0.0000 -0.5609 0.0000 + 0.0000 0.0000 -0.5609 +Spin-dipolar contribution to J (Hz): + -0.0443 0.0388 -0.0100 + 0.0141 -0.0223 -0.0205 + -0.0031 -0.0192 -0.0243 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0279 0.0897 0.0893 + 0.0897 -0.1232 -0.1350 + 0.0893 -0.1350 0.1511 + +Total spin-spin coupling tensor J (Hz): + -0.6869 -0.0221 -0.0506 + -0.0222 -0.7198 -0.0481 + 0.0076 -0.1159 -0.4962 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -2.251 -0.910 -1.052 iso= -1.405 + J[17,20](PSO) 2.165 0.960 0.959 iso= 1.361 + J[17,20](FC) -0.561 -0.561 -0.561 iso= -0.561 + J[17,20](SD) -0.011 -0.059 -0.020 iso= -0.030 + J[17,20](SD/FC) 0.190 -0.107 -0.083 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.469 -0.677 -0.758 iso= -0.634 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7657 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6009 -1.1203 -1.6708 + -0.1290 -2.2637 0.1787 + -2.9204 1.7807 -0.2035 +Paramagnetic contribution to J (Hz): + 1.5931 1.0237 1.4810 + 0.0806 2.1817 -0.1093 + 2.7722 -1.6816 0.1643 +Fermi-contact contribution to J (Hz): + -0.5272 0.0000 0.0000 + 0.0000 -0.5272 0.0000 + 0.0000 0.0000 -0.5272 +Spin-dipolar contribution to J (Hz): + -0.0601 0.0115 0.0251 + 0.0238 -0.0011 -0.0167 + -0.0081 -0.0133 -0.0366 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0522 0.1341 0.1645 + 0.1341 0.1524 0.0004 + 0.1645 0.0004 -0.1002 + +Total spin-spin coupling tensor J (Hz): + -0.6473 0.0490 -0.0003 + 0.1095 -0.4580 0.0531 + 0.0080 0.0861 -0.7032 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -2.307 0.362 -2.123 iso= -1.356 + J[17,21](PSO) 2.209 -0.231 1.962 iso= 1.313 + J[17,21](FC) -0.527 -0.527 -0.527 iso= -0.527 + J[17,21](SD) -0.004 -0.069 -0.025 iso= -0.033 + J[17,21](SD/FC) 0.216 -0.203 -0.013 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.414 -0.668 -0.726 iso= -0.603 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8738 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3738 -3.0620 -1.0684 + -7.5911 -3.5800 0.3905 + -8.9791 3.1864 -6.4433 +Paramagnetic contribution to J (Hz): + 1.0910 2.0202 0.9156 + 5.9529 3.3555 0.3630 + 7.7858 -2.0660 6.4340 +Fermi-contact contribution to J (Hz): + 2.2703 0.0000 0.0000 + 0.0000 2.2703 0.0000 + 0.0000 0.0000 2.2703 +Spin-dipolar contribution to J (Hz): + 0.5043 0.3498 1.0362 + -0.6050 0.0528 0.0186 + -0.6429 0.6164 0.5028 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2121 1.0521 -1.1199 + 1.0521 2.0084 -2.1076 + -1.1199 -2.1076 -0.7960 + +Total spin-spin coupling tensor J (Hz): + 3.0274 0.3601 -0.2365 + -1.1910 4.1070 -1.3356 + -2.9561 -0.3708 1.9678 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -8.005 -6.484 4.839 iso= -3.216 + J[18,19](PSO) 8.074 5.252 -2.445 iso= 3.627 + J[18,19](FC) 2.270 2.270 2.270 iso= 2.270 + J[18,19](SD) 0.722 -0.174 0.511 iso= 0.353 + J[18,19](SD/FC) -2.174 3.582 -1.408 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 0.889 4.446 3.767 iso= 3.034 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0135 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1601 -0.4330 0.2647 + -2.8147 -0.7402 -0.5690 + -0.3443 -0.0026 -1.7570 +Paramagnetic contribution to J (Hz): + 0.2896 0.3236 -0.2227 + 2.6605 0.6856 0.5301 + 0.3573 -0.0284 1.6330 +Fermi-contact contribution to J (Hz): + 0.0786 0.0000 0.0000 + 0.0000 0.0786 0.0000 + 0.0000 0.0000 0.0786 +Spin-dipolar contribution to J (Hz): + -0.0319 0.0045 -0.0212 + 0.0326 -0.0160 0.0007 + 0.0224 -0.0249 -0.0223 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1204 0.1117 -0.0657 + 0.1117 0.0057 0.0220 + -0.0657 0.0220 0.1145 + +Total spin-spin coupling tensor J (Hz): + 0.0558 0.0067 -0.0449 + -0.0100 0.0136 -0.0161 + -0.0302 -0.0338 0.0467 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -2.174 1.000 -1.483 iso= -0.886 + J[18,20](PSO) 2.036 -0.836 1.409 iso= 0.869 + J[18,20](FC) 0.079 0.079 0.079 iso= 0.079 + J[18,20](SD) -0.022 -0.035 -0.014 iso= -0.023 + J[18,20](SD/FC) 0.074 -0.175 0.101 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -0.007 0.032 0.091 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8559 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0048 -0.5591 0.3072 + 0.1277 -1.5626 -0.1241 + -2.2256 0.3425 -1.8868 +Paramagnetic contribution to J (Hz): + -0.7831 0.5024 -0.3161 + -0.1734 1.4474 0.1071 + 2.1651 -0.3416 1.7305 +Fermi-contact contribution to J (Hz): + -0.0316 0.0000 0.0000 + 0.0000 -0.0316 0.0000 + 0.0000 0.0000 -0.0316 +Spin-dipolar contribution to J (Hz): + -0.0472 -0.0069 -0.0199 + 0.0294 -0.0080 -0.0137 + 0.0375 -0.0186 -0.0250 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2215 0.0082 0.0039 + 0.0082 0.1396 0.0198 + 0.0039 0.0198 0.0818 + +Total spin-spin coupling tensor J (Hz): + -0.0786 -0.0554 -0.0249 + -0.0080 -0.0152 -0.0108 + -0.0192 0.0020 -0.1311 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -0.292 -0.027 -2.126 iso= -0.815 + J[18,21](PSO) 0.351 0.054 1.989 iso= 0.798 + J[18,21](FC) -0.032 -0.032 -0.032 iso= -0.032 + J[18,21](SD) -0.037 -0.018 -0.025 iso= -0.027 + J[18,21](SD/FC) 0.002 -0.054 0.052 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.007 -0.077 -0.141 iso= -0.075 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4494 0.8561 1.6147 + -2.8040 2.1242 -2.9766 + -0.1724 -0.0823 2.2976 +Paramagnetic contribution to J (Hz): + -1.0618 -1.2263 -1.2215 + 2.3572 -2.3166 2.7560 + 0.5311 -0.1134 -2.5384 +Fermi-contact contribution to J (Hz): + -0.1253 0.0000 0.0000 + 0.0000 -0.1253 0.0000 + 0.0000 0.0000 -0.1253 +Spin-dipolar contribution to J (Hz): + 0.0067 -0.0986 0.0243 + 0.0279 0.0215 0.0372 + 0.0859 -0.0527 0.0141 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0537 -0.3906 0.3297 + -0.3906 0.0119 -0.3454 + 0.3297 -0.3454 0.0419 + +Total spin-spin coupling tensor J (Hz): + 0.2153 -0.8594 0.7471 + -0.8095 -0.2843 -0.5287 + 0.7744 -0.5938 -0.3100 + + Diagonalized JT*J matrix: + + J[19,20](DSO) 1.111 0.918 3.842 iso= 1.957 + J[19,20](PSO) -1.534 -1.265 -3.117 iso= -1.972 + J[19,20](FC) -0.125 -0.125 -0.125 iso= -0.125 + J[19,20](SD) -0.013 -0.023 0.078 iso= 0.014 + J[19,20](SD/FC) -0.272 -0.402 0.674 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -0.834 -0.898 1.352 iso= -0.126 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3318 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3055 1.8345 2.3085 + 1.4992 2.6973 0.2571 + -2.7333 -0.5420 1.0543 +Paramagnetic contribution to J (Hz): + -2.4080 -1.6619 -2.1273 + -1.3158 -3.1426 -0.2542 + 2.8201 0.5626 -1.5129 +Fermi-contact contribution to J (Hz): + -0.2947 0.0000 0.0000 + 0.0000 -0.2947 0.0000 + 0.0000 0.0000 -0.2947 +Spin-dipolar contribution to J (Hz): + 0.0655 0.0518 -0.1022 + 0.0748 -0.0347 0.0109 + 0.1214 0.0289 -0.0185 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6285 0.5836 0.0093 + 0.5836 -0.1802 0.0558 + 0.0093 0.0558 -0.4483 + +Total spin-spin coupling tensor J (Hz): + 1.2967 0.8081 0.0883 + 0.8419 -0.9550 0.0695 + 0.2175 0.1053 -1.2202 + + Diagonalized JT*J matrix: + + J[19,21](DSO) 1.481 1.397 4.178 iso= 2.352 + J[19,21](PSO) -1.954 -1.767 -3.343 iso= -2.355 + J[19,21](FC) -0.295 -0.295 -0.295 iso= -0.295 + J[19,21](SD) -0.016 -0.058 0.087 iso= 0.004 + J[19,21](SD/FC) -0.345 -0.511 0.856 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) -1.129 -1.233 1.484 iso= -0.293 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5677 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9616 0.5283 1.3014 + 0.3446 -0.4352 -0.0357 + -1.1710 -0.0636 -0.8494 +Paramagnetic contribution to J (Hz): + -0.8153 -0.5224 -1.2722 + -0.3416 0.3777 0.0368 + 1.2211 0.0710 0.7705 +Fermi-contact contribution to J (Hz): + 0.0464 0.0000 0.0000 + 0.0000 0.0464 0.0000 + 0.0000 0.0000 0.0464 +Spin-dipolar contribution to J (Hz): + 0.0192 0.0021 0.0014 + -0.0060 0.0051 0.0075 + 0.0017 0.0019 0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0041 0.0275 -0.0219 + 0.0275 0.0044 0.0122 + -0.0219 0.0122 -0.0084 + +Total spin-spin coupling tensor J (Hz): + 0.2158 0.0356 0.0087 + 0.0245 -0.0017 0.0208 + 0.0298 0.0214 -0.0296 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -0.645 -0.747 1.069 iso= -0.108 + J[19,22](PSO) 0.586 0.672 -0.925 iso= 0.111 + J[19,22](FC) 0.046 0.046 0.046 iso= 0.046 + J[19,22](SD) 0.010 0.007 0.018 iso= 0.012 + J[19,22](SD/FC) 0.006 -0.018 0.012 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) 0.004 -0.040 0.221 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6680 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3271 0.3152 1.1258 + -1.5125 -0.5292 -0.9910 + -0.0323 -0.0034 -0.4462 +Paramagnetic contribution to J (Hz): + -0.2144 -0.3746 -1.0733 + 1.4711 0.4670 0.9689 + 0.1000 -0.0349 0.4050 +Fermi-contact contribution to J (Hz): + 0.0192 0.0000 0.0000 + 0.0000 0.0192 0.0000 + 0.0000 0.0000 0.0192 +Spin-dipolar contribution to J (Hz): + 0.0171 -0.0066 0.0015 + -0.0033 0.0073 0.0007 + 0.0019 0.0055 0.0113 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0276 -0.0299 0.0003 + -0.0299 0.0132 -0.0115 + 0.0003 -0.0115 0.0144 + +Total spin-spin coupling tensor J (Hz): + 0.1214 -0.0960 0.0543 + -0.0746 -0.0225 -0.0328 + 0.0699 -0.0443 0.0036 + + Diagonalized JT*J matrix: + + J[19,23](DSO) -0.690 -0.908 0.949 iso= -0.216 + J[19,23](PSO) 0.629 0.842 -0.814 iso= 0.219 + J[19,23](FC) 0.019 0.019 0.019 iso= 0.019 + J[19,23](SD) 0.010 0.007 0.018 iso= 0.012 + J[19,23](SD/FC) 0.008 -0.021 0.013 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) -0.023 -0.062 0.187 iso= 0.034 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6312 0.3800 -0.2848 + 3.8000 4.7853 -1.7960 + -4.3530 -11.3121 -3.7393 +Paramagnetic contribution to J (Hz): + 4.6356 0.3102 0.3623 + -2.8369 -3.0062 0.6531 + 4.1487 9.5405 3.8387 +Fermi-contact contribution to J (Hz): + -13.1924 0.0000 0.0000 + 0.0000 -13.1924 0.0000 + 0.0000 0.0000 -13.1924 +Spin-dipolar contribution to J (Hz): + 0.0518 0.1825 0.5733 + 0.5350 0.5650 0.3239 + 0.1901 -0.4856 0.7081 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.4676 -2.1420 -2.3832 + -2.1420 -0.5915 0.1630 + -2.3832 0.1630 -1.8761 + +Total spin-spin coupling tensor J (Hz): + -11.6685 -1.2693 -1.7324 + -0.6438 -11.4398 -0.6560 + -2.3974 -2.0942 -14.2610 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -5.612 8.924 -7.897 iso= -1.528 + J[20,21](PSO) 4.264 -6.156 7.360 iso= 1.823 + J[20,21](FC) -13.192 -13.192 -13.192 iso= -13.192 + J[20,21](SD) -0.276 0.693 0.908 iso= 0.442 + J[20,21](SD/FC) 4.359 -1.175 -3.184 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) -10.457 -10.907 -16.006 iso= -12.456 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9093 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7778 4.2295 0.4301 + 1.9339 -1.8807 -0.0073 + -3.0972 -2.1060 -3.5707 +Paramagnetic contribution to J (Hz): + -0.2716 -3.9109 -0.5514 + -1.5938 1.6231 -0.0658 + 3.0076 2.0911 3.2060 +Fermi-contact contribution to J (Hz): + 4.2853 0.0000 0.0000 + 0.0000 4.2853 0.0000 + 0.0000 0.0000 4.2853 +Spin-dipolar contribution to J (Hz): + -0.0402 0.0042 0.0085 + -0.0051 -0.0473 0.0151 + -0.0130 0.0337 -0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6890 0.1153 -0.1364 + 0.1153 0.4508 -0.1913 + -0.1364 -0.1913 0.2383 + +Total spin-spin coupling tensor J (Hz): + 4.0623 0.4381 -0.2492 + 0.4503 4.4312 -0.2495 + -0.2390 -0.1726 4.1324 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -2.858 -4.083 2.268 iso= -1.558 + J[20,22](PSO) 2.844 3.704 -1.990 iso= 1.519 + J[20,22](FC) 4.285 4.285 4.285 iso= 4.285 + J[20,22](SD) -0.048 -0.011 -0.056 iso= -0.038 + J[20,22](SD/FC) -0.482 0.129 0.354 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 3.741 4.024 4.862 iso= 4.209 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3292 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.3327 3.0653 1.0108 + -4.5202 -2.0761 -1.1995 + 0.4026 0.2026 0.2207 +Paramagnetic contribution to J (Hz): + -3.3507 -3.1691 -0.7265 + 4.2725 1.6790 1.1770 + -0.1561 -0.1958 -0.6952 +Fermi-contact contribution to J (Hz): + 11.9163 0.0000 0.0000 + 0.0000 11.9163 0.0000 + 0.0000 0.0000 11.9163 +Spin-dipolar contribution to J (Hz): + 0.2949 -0.0477 0.0249 + 0.0458 0.3067 0.0167 + 0.0597 -0.0008 0.0642 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5434 -0.0978 0.1187 + -0.0978 -0.3771 -0.1298 + 0.1187 -0.1298 -0.1662 + +Total spin-spin coupling tensor J (Hz): + 13.7365 -0.2494 0.4278 + -0.2997 11.4487 -0.1356 + 0.4249 -0.1238 11.3397 + + Diagonalized JT*J matrix: + + J[20,23](DSO) -0.540 -1.530 4.548 iso= 0.826 + J[20,23](PSO) 0.052 1.079 -3.498 iso= -0.789 + J[20,23](FC) 11.916 11.916 11.916 iso= 11.916 + J[20,23](SD) 0.103 0.260 0.302 iso= 0.222 + J[20,23](SD/FC) -0.301 -0.276 0.577 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) 11.231 11.449 13.846 iso= 12.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2892 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.5781 -2.3286 4.7262 + 0.9426 0.1678 0.3390 + -2.4643 0.6978 -1.4743 +Paramagnetic contribution to J (Hz): + -3.5388 2.1198 -4.4114 + -1.1220 -0.6853 -0.4081 + 2.6429 -0.7550 1.0702 +Fermi-contact contribution to J (Hz): + 13.7578 0.0000 0.0000 + 0.0000 13.7578 0.0000 + 0.0000 0.0000 13.7578 +Spin-dipolar contribution to J (Hz): + 0.3176 0.0113 -0.0735 + -0.0259 0.1151 -0.1028 + 0.0700 -0.1112 0.2509 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6119 -0.1224 0.1862 + -0.1224 -0.2097 0.0489 + 0.1862 0.0489 -0.4022 + +Total spin-spin coupling tensor J (Hz): + 15.7266 -0.3198 0.4276 + -0.3277 13.1458 -0.1230 + 0.4348 -0.1195 13.2025 + + Diagonalized JT*J matrix: + + J[21,22](DSO) 0.007 -1.593 4.858 iso= 1.091 + J[21,22](PSO) -0.541 1.139 -3.752 iso= -1.051 + J[21,22](FC) 13.758 13.758 13.758 iso= 13.758 + J[21,22](SD) 0.065 0.300 0.318 iso= 0.228 + J[21,22](SD/FC) -0.240 -0.419 0.659 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) 13.049 13.184 15.841 iso= 14.025 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9158 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8441 -1.9905 3.1592 + -3.3072 -0.4482 -4.2072 + 0.3579 -0.7387 -2.4567 +Paramagnetic contribution to J (Hz): + 2.0146 1.5786 -2.8733 + 2.8957 0.3790 4.0148 + -0.0547 0.4770 2.2399 +Fermi-contact contribution to J (Hz): + 4.5147 0.0000 0.0000 + 0.0000 4.5147 0.0000 + 0.0000 0.0000 4.5147 +Spin-dipolar contribution to J (Hz): + -0.0446 -0.0008 0.0144 + -0.0145 -0.0445 0.0286 + -0.0109 0.0160 -0.0242 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6338 0.2277 -0.2273 + 0.2277 0.4243 -0.1601 + -0.2273 -0.1601 0.2096 + +Total spin-spin coupling tensor J (Hz): + 4.0069 -0.1849 0.0730 + -0.1982 4.8253 -0.3238 + 0.0649 -0.4057 4.4833 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -2.881 -4.105 2.237 iso= -1.583 + J[21,23](PSO) 2.869 3.726 -1.962 iso= 1.544 + J[21,23](FC) 4.515 4.515 4.515 iso= 4.515 + J[21,23](SD) -0.047 -0.010 -0.056 iso= -0.038 + J[21,23](SD/FC) -0.492 0.132 0.360 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 3.964 4.258 5.094 iso= 4.439 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7747 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.1245 -0.3473 0.5875 + 6.1332 4.4736 -11.0248 + -1.3139 -2.4636 -2.9177 +Paramagnetic contribution to J (Hz): + 5.2280 0.4930 -1.1847 + -5.5156 -2.6144 9.2724 + 0.5768 1.2635 2.8386 +Fermi-contact contribution to J (Hz): + -13.1874 0.0000 0.0000 + 0.0000 -13.1874 0.0000 + 0.0000 0.0000 -13.1874 +Spin-dipolar contribution to J (Hz): + 0.2373 -0.5147 -0.4415 + 0.0891 0.7009 -0.4219 + -0.6418 0.2941 0.3892 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.3122 1.3917 3.3796 + 1.3917 -1.4372 0.0396 + 3.3796 0.0396 0.1234 + +Total spin-spin coupling tensor J (Hz): + -12.5344 1.0227 2.3409 + 2.0984 -12.0645 -2.1346 + 2.0008 -0.8663 -12.7540 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -5.606 8.921 -7.883 iso= -1.523 + J[22,23](PSO) 4.257 -6.151 7.346 iso= 1.817 + J[22,23](FC) -13.187 -13.187 -13.187 iso= -13.187 + J[22,23](SD) -0.274 0.695 0.907 iso= 0.442 + J[22,23](SD/FC) 4.358 -1.177 -3.183 iso= -0.001 + --------------- --------------- --------------- --------------- + J[22,23](Total) -10.453 -10.900 -16.000 iso= -12.451 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 3.035 11.198 -3.078 0.129 0.000 + 11 H 3.035 0.000 18.464 -2.948 0.041 0.000 + 12 H 11.198 18.464 0.000 3.483 -0.175 0.040 + 13 H -3.078 -2.948 3.483 0.000 3.657 -3.685 + 14 H 0.129 0.041 -0.175 3.657 0.000 9.561 + 15 H 0.000 0.000 0.040 -3.685 9.561 0.000 + 16 H 0.000 0.000 -0.065 2.876 -3.655 3.651 + 17 H 0.000 0.000 0.000 -0.063 0.038 -0.143 + 18 H 0.000 0.000 0.000 0.000 0.000 0.124 + 19 H 0.000 0.000 0.000 0.000 0.000 0.037 + 20 H 0.000 0.037 0.000 0.415 -0.053 1.040 + 21 H 0.000 0.062 0.000 -0.652 0.079 -0.365 + 22 H -0.062 -0.360 -0.606 11.349 -0.366 0.074 + 23 H 0.057 -0.137 -0.635 6.670 1.039 -0.049 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 0.000 0.000 0.000 + 11 H 0.000 0.000 0.000 0.000 0.037 0.062 + 12 H -0.065 0.000 0.000 0.000 0.000 0.000 + 13 H 2.876 -0.063 0.000 0.000 0.415 -0.652 + 14 H -3.655 0.038 0.000 0.000 -0.053 0.079 + 15 H 3.651 -0.143 0.124 0.037 1.040 -0.365 + 16 H 0.000 3.493 -3.059 -2.951 6.505 11.406 + 17 H 3.493 0.000 11.194 18.506 -0.634 -0.603 + 18 H -3.059 11.194 0.000 3.034 0.039 -0.075 + 19 H -2.951 18.506 3.034 0.000 -0.126 -0.293 + 20 H 6.505 -0.634 0.039 -0.126 0.000 -12.456 + 21 H 11.406 -0.603 -0.075 -0.293 -12.456 0.000 + 22 H -0.637 0.000 0.000 0.062 4.209 14.025 + 23 H 0.417 0.000 0.000 0.034 12.175 4.439 + 22 H 23 H + 10 H -0.062 0.057 + 11 H -0.360 -0.137 + 12 H -0.606 -0.635 + 13 H 11.349 6.670 + 14 H -0.366 1.039 + 15 H 0.074 -0.049 + 16 H -0.637 0.417 + 17 H 0.000 0.000 + 18 H 0.000 0.000 + 19 H 0.062 0.034 + 20 H 4.209 12.175 + 21 H 14.025 4.439 + 22 H 0.000 -12.451 + 23 H -12.451 0.000 + +NMR spin-spin coupling calculation done in 7.6 sec + +Maximum memory used throughout the entire PROP-calculation: 220.7 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 396.996 sec (= 6.617 min) +Startup calculation ... 9.677 sec (= 0.161 min) 2.4 % +SCF iterations ... 121.729 sec (= 2.029 min) 30.7 % +Property integrals ... 13.382 sec (= 0.223 min) 3.4 % +SCF Response ... 243.350 sec (= 4.056 min) 61.3 % +Property calculations ... 8.858 sec (= 0.148 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 6 minutes 37 seconds 840 msec