diff --git a/Vanilla/Caffeicacid/orca.nmrspec b/Vanilla/Caffeicacid/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Vanilla/Caffeicacid/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/Caffeicacid/orca_nmr.out b/Vanilla/Caffeicacid/orca_nmr.out new file mode 100644 index 0000000..9e294d4 --- /dev/null +++ b/Vanilla/Caffeicacid/orca_nmr.out @@ -0,0 +1,3027 @@ + + ***************** + * 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 Jul 16 11:55:42 2026 + * Host name: algochem-pc1 + * Process ID: 23505 + * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O -4.243416 0.619282 -0.489289 + C -3.769842 -0.628786 -0.195709 + O -4.518598 -1.581181 -0.026411 + C -2.302806 -0.699637 -0.107618 + C -1.473104 0.363025 -0.294808 + C -0.018791 0.376137 -0.223569 + C 0.672586 1.589711 -0.448672 + C 2.069585 1.658134 -0.390870 + C 2.816304 0.506971 -0.104425 + O 4.166398 0.545032 -0.042139 + C 2.134626 -0.722480 0.124242 + O 2.965813 -1.778558 0.393843 + C 0.746630 -0.785592 0.065540 + H -5.217979 0.513606 -0.513323 + H -1.929602 -1.707408 0.128581 + H -1.946183 1.331802 -0.527350 + H 0.094021 2.498349 -0.673701 + H 2.606675 2.601222 -0.565633 + H 4.464366 -0.365268 0.168121 + H 2.439508 -2.585459 0.538961 + H 0.243805 -1.748901 0.246422 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.018894 1.170273 -0.924622 + 1 C 6.0000 0 12.011 -7.123969 -1.188233 -0.369836 + 2 O 8.0000 0 15.999 -8.538913 -2.987999 -0.049910 + 3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369 + 4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557106 + 5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484 + 6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867 + 7 C 6.0000 0 12.011 3.910949 3.133419 -0.738637 + 8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335 + 9 O 8.0000 0 15.999 7.873351 1.029961 -0.079631 + 10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783 + 11 O 8.0000 0 15.999 5.604574 -3.360988 0.744255 + 12 C 6.0000 0 12.011 1.410926 -1.484554 0.123853 + 13 H 1.0000 0 1.008 -9.860551 0.970575 -0.970040 + 14 H 1.0000 0 1.008 -3.646419 -3.226534 0.242983 + 15 H 1.0000 0 1.008 -3.677753 2.516741 -0.996547 + 16 H 1.0000 0 1.008 0.177674 4.721195 -1.273110 + 17 H 1.0000 0 1.008 4.925902 4.915597 -1.068891 + 18 H 1.0000 0 1.008 8.436429 -0.690256 0.317703 + 19 H 1.0000 0 1.008 4.610002 -4.885809 1.018489 + 20 H 1.0000 0 1.008 0.460725 -3.304944 0.465670 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366797454819 0.00000000 0.00000000 + O 2 1 0 1.223255327544 121.90994928 0.00000000 + C 2 1 3 1.471385236360 113.72138782 180.01756949 + C 4 2 1 1.361137770818 124.18980671 0.08097808 + C 5 4 2 1.456115799528 127.52534152 179.91152470 + C 6 5 4 1.414720951359 119.21163483 180.07776539 + C 7 6 5 1.399867488062 121.53768364 179.93690840 + C 8 7 6 1.401719035882 119.99481827 0.00000000 + O 9 8 7 1.352065824712 121.21394958 180.01869570 + C 9 8 7 1.424262354334 119.12790717 0.00000000 + O 11 9 8 1.370714146076 113.98036726 179.96349563 + C 11 9 8 1.390669603236 120.67022878 0.00000000 + H 1 2 3 0.980570288710 104.54960365 0.06673943 + H 4 2 1 1.100306130883 113.27435246 180.02217518 + H 5 4 2 1.102909061407 116.95553884 359.95299938 + H 7 6 5 1.100453781451 118.94022475 359.96107241 + H 8 7 6 1.099282834403 121.53032687 180.01063118 + H 10 9 8 0.980632595126 106.68775678 180.05855528 + H 12 11 9 0.974240940810 109.86676854 180.05387449 + H 13 11 9 1.101596799210 119.23073314 180.00501073 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582872870149 0.00000000 0.00000000 + O 2 1 0 2.311617560918 121.90994928 0.00000000 + C 2 1 3 2.780515134215 113.72138782 180.01756949 + C 4 2 1 2.572177617383 124.18980671 0.08097808 + C 5 4 2 2.751660080383 127.52534152 179.91152470 + C 6 5 4 2.673435153989 119.21163483 180.07776539 + C 7 6 5 2.645366176218 121.53768364 179.93690840 + C 8 7 6 2.648865094522 119.99481827 0.00000000 + O 9 8 7 2.555034123739 121.21394958 180.01869570 + C 9 8 7 2.691465792546 119.12790717 0.00000000 + O 11 9 8 2.590274343976 113.98036726 179.96349563 + C 11 9 8 2.627984692885 120.67022878 0.00000000 + H 1 2 3 1.853009300722 104.54960365 0.06673943 + H 4 2 1 2.079277250843 113.27435246 180.02217518 + H 5 4 2 2.084196076680 116.95553884 359.95299938 + H 7 6 5 2.079556269981 118.94022475 359.96107241 + H 8 7 6 2.077343500742 121.53032687 180.01063118 + H 10 9 8 1.853127042785 106.68775678 180.05855528 + H 12 11 9 1.841048566584 109.86676854 180.05387449 + H 13 11 9 2.081716260511 119.23073314 180.00501073 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 1200 +Number of shells ... 348 +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 ... 5370 + # of shells in Aux-J ... 1210 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5370 + # of shells in Aux-JK ... 1210 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5370 + # of shells in Aux-C ... 1210 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 + => 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 ... 60726 +Shell pairs after pre-screening ... 41707 +Total number of primitive shell pairs ... 153302 +Primitive shell pairs kept ... 75619 + la=0 lb=0: 3699 shell pairs + la=1 lb=0: 9560 shell pairs + la=1 lb=1: 6158 shell pairs + la=2 lb=0: 4778 shell pairs + la=2 lb=1: 6104 shell pairs + la=2 lb=2: 1562 shell pairs + la=3 lb=0: 2298 shell pairs + la=3 lb=1: 2880 shell pairs + la=3 lb=2: 1432 shell pairs + la=3 lb=3: 347 shell pairs + la=4 lb=0: 888 shell pairs + la=4 lb=1: 1124 shell pairs + la=4 lb=2: 563 shell pairs + la=4 lb=3: 256 shell pairs + la=4 lb=4: 58 shell pairs + +Checking whether 4 symmetric matrices of dimension 1200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 61.07 + MB left = 4034.93 + MB needed = 21.99 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.510e-06 +Time for diagonalization ... 0.147 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.090 sec +Total time needed ... 0.247 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 ... 109064 +Total number of batches ... 1715 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5194 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 120.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 5370 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1200 + Nuclear Repulsion ENuc .... 717.3298760512 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 93.996820825 + EX = -80.978567225 + EC = -3.154781991 + EX+EC = -84.133349216 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 2.0 sec +Maximum memory used throughout the entire GUESS-calculation: 111.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -648.7437715282659383 0.00e+00 1.23e-03 4.38e-02 2.85e-01 0.700 7.3 + 2 -648.9048678153152423 -1.61e-01 8.75e-04 2.81e-02 8.73e-02 0.700 6.7 + ***Turning on AO-DIIS*** + 3 -648.9575766519268427 -5.27e-02 5.56e-04 1.52e-02 2.62e-02 0.700 6.7 + 4 -648.9916440823709536 -3.41e-02 1.23e-03 3.19e-02 1.47e-02 0.000 6.5 + 5 -649.0692509515562278 -7.76e-02 1.86e-04 5.17e-03 7.35e-03 0.000 6.7 + 6 -649.0699288666136226 -6.78e-04 9.92e-05 3.41e-03 3.68e-03 0.000 6.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -649.0699941816477576 -6.53e-05 4.98e-05 1.61e-03 1.80e-03 6.5 + *** Restarting incremental Fock matrix formation *** + 8 -649.0700047152223533 -1.05e-05 3.79e-05 1.05e-03 1.38e-04 7.1 + 9 -649.0699996807198886 5.03e-06 9.71e-06 2.28e-04 4.55e-04 6.0 + 10 -649.0700069107623449 -7.23e-06 8.79e-06 2.71e-04 8.81e-05 5.8 + 11 -649.0700063364294010 5.74e-07 3.02e-06 6.36e-05 1.10e-04 4.9 + 12 -649.0700071688232811 -8.32e-07 2.78e-06 5.99e-05 2.57e-05 4.8 + 13 -649.0700071255754438 4.32e-08 1.26e-06 3.22e-05 6.34e-05 4.7 + 14 -649.0700071111510852 1.44e-08 1.45e-06 4.38e-05 8.91e-06 4.5 + 15 -649.0700071575805623 -4.64e-08 9.37e-07 3.20e-05 2.07e-05 4.6 + 16 -649.0700071860950402 -2.85e-08 2.16e-06 8.71e-05 3.46e-06 4.9 + 17 -649.0700072957150724 -1.10e-07 8.20e-07 2.32e-05 7.22e-06 4.8 + 18 -649.0700072216487797 7.41e-08 2.34e-06 1.13e-04 7.88e-07 4.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -649.07000717683297 Eh -17662.09282 eV + +Components: +Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV +Electronic Energy : -1366.39988322803356 Eh -37181.63110 eV +One Electron Energy: -2307.01468570963834 Eh -62777.06112 eV +Two Electron Energy: 940.61480248160467 Eh 25595.43002 eV + +Virial components: +Potential Energy : -1295.33974041800820 Eh -35247.98631 eV +Kinetic Energy : 646.26973324117535 Eh 17585.89349 eV +Virial Ratio : 2.00433298016544 + +DFT components: +N(Alpha) : 47.000052739655 electrons +N(Beta) : 47.000052739655 electrons +N(Total) : 94.000105479311 electrons +E(X) : -83.120030776494 Eh +E(C) : -3.174086209735 Eh +E(XC) : -86.294116986230 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4066e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1251e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3425e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7988e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.8785e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7431e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.949604 -515.6449 + 1 2.0000 -18.935379 -515.2579 + 2 2.0000 -18.923441 -514.9330 + 3 2.0000 -18.863655 -513.3061 + 4 2.0000 -10.107920 -275.0505 + 5 2.0000 -10.073192 -274.1055 + 6 2.0000 -10.071340 -274.0551 + 7 2.0000 -10.020252 -272.6649 + 8 2.0000 -10.018362 -272.6135 + 9 2.0000 -10.017228 -272.5826 + 10 2.0000 -10.011804 -272.4350 + 11 2.0000 -10.009643 -272.3762 + 12 2.0000 -10.005009 -272.2501 + 13 2.0000 -1.035214 -28.1696 + 14 2.0000 -1.024737 -27.8845 + 15 2.0000 -1.006978 -27.4013 + 16 2.0000 -0.936320 -25.4786 + 17 2.0000 -0.810970 -22.0676 + 18 2.0000 -0.750892 -20.4328 + 19 2.0000 -0.707099 -19.2411 + 20 2.0000 -0.695323 -18.9207 + 21 2.0000 -0.619684 -16.8625 + 22 2.0000 -0.607885 -16.5414 + 23 2.0000 -0.560581 -15.2542 + 24 2.0000 -0.531586 -14.4652 + 25 2.0000 -0.522819 -14.2266 + 26 2.0000 -0.513619 -13.9763 + 27 2.0000 -0.460710 -12.5366 + 28 2.0000 -0.444182 -12.0868 + 29 2.0000 -0.435707 -11.8562 + 30 2.0000 -0.418246 -11.3811 + 31 2.0000 -0.411567 -11.1993 + 32 2.0000 -0.411358 -11.1936 + 33 2.0000 -0.396907 -10.8004 + 34 2.0000 -0.388039 -10.5591 + 35 2.0000 -0.371410 -10.1066 + 36 2.0000 -0.361443 -9.8354 + 37 2.0000 -0.352176 -9.5832 + 38 2.0000 -0.346978 -9.4417 + 39 2.0000 -0.335074 -9.1178 + 40 2.0000 -0.331936 -9.0325 + 41 2.0000 -0.323117 -8.7925 + 42 2.0000 -0.278800 -7.5865 + 43 2.0000 -0.264891 -7.2081 + 44 2.0000 -0.232853 -6.3363 + 45 2.0000 -0.232556 -6.3282 + 46 2.0000 -0.201044 -5.4707 + 47 0.0000 -0.098079 -2.6689 + 48 0.0000 -0.048274 -1.3136 + 49 0.0000 -0.035928 -0.9777 + 50 0.0000 -0.015951 -0.4340 + 51 0.0000 -0.005186 -0.1411 + 52 0.0000 0.000531 0.0144 + 53 0.0000 0.007163 0.1949 + 54 0.0000 0.022723 0.6183 + 55 0.0000 0.034586 0.9411 + 56 0.0000 0.038160 1.0384 + 57 0.0000 0.045880 1.2485 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.369469 + 1 C : 0.496722 + 2 O : -0.442311 + 3 C : -0.293466 + 4 C : 0.023181 + 5 C : 0.000683 + 6 C : -0.124143 + 7 C : -0.241786 + 8 C : 0.206477 + 9 O : -0.331973 + 10 C : 0.177553 + 11 O : -0.360362 + 12 C : -0.090688 + 13 H : 0.286518 + 14 H : 0.088944 + 15 H : 0.102748 + 16 H : 0.113022 + 17 H : 0.133294 + 18 H : 0.290701 + 19 H : 0.266442 + 20 H : 0.067914 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.746863 s : 3.746863 + pz : 1.740294 p : 4.586277 + px : 1.343798 + py : 1.502185 + dz2 : 0.004868 d : 0.033272 + dxz : 0.001618 + dyz : 0.007946 + dx2y2 : 0.012389 + dxy : 0.006451 + f0 : 0.000364 f : 0.002796 + f+1 : 0.000380 + f-1 : 0.000453 + f+2 : 0.000260 + f-2 : 0.000221 + f+3 : 0.000735 + f-3 : 0.000382 + g0 : 0.000021 g : 0.000262 + g+1 : 0.000003 + g-1 : 0.000026 + g+2 : 0.000034 + g-2 : 0.000012 + g+3 : 0.000029 + g-3 : 0.000011 + g+4 : 0.000066 + g-4 : 0.000059 + + 1 C s : 3.050104 s : 3.050104 + pz : 0.770175 p : 2.198363 + px : 0.782359 + py : 0.645830 + dz2 : 0.018392 d : 0.236850 + dxz : 0.034782 + dyz : 0.051943 + dx2y2 : 0.083683 + dxy : 0.048049 + f0 : 0.001687 f : 0.016451 + f+1 : 0.000960 + f-1 : 0.001294 + f+2 : 0.001773 + f-2 : 0.002500 + f+3 : 0.002251 + f-3 : 0.005987 + g0 : 0.000089 g : 0.001510 + g+1 : 0.000077 + g-1 : 0.000137 + g+2 : 0.000097 + g-2 : 0.000108 + g+3 : 0.000195 + g-3 : 0.000074 + g+4 : 0.000348 + g-4 : 0.000386 + + 2 O s : 3.760401 s : 3.760401 + pz : 1.430443 p : 4.633983 + px : 1.639950 + py : 1.563590 + dz2 : 0.005154 d : 0.043317 + dxz : 0.005607 + dyz : 0.009174 + dx2y2 : 0.009386 + dxy : 0.013996 + f0 : 0.000396 f : 0.004239 + f+1 : 0.000319 + f-1 : 0.000492 + f+2 : 0.000101 + f-2 : 0.000774 + f+3 : 0.001281 + f-3 : 0.000877 + g0 : 0.000028 g : 0.000371 + g+1 : 0.000024 + g-1 : 0.000038 + g+2 : 0.000010 + g-2 : 0.000054 + g+3 : 0.000045 + g-3 : 0.000016 + g+4 : 0.000088 + g-4 : 0.000067 + + 3 C s : 3.304732 s : 3.304732 + pz : 1.019447 p : 2.899338 + px : 0.881475 + py : 0.998415 + dz2 : 0.006505 d : 0.081083 + dxz : 0.015774 + dyz : 0.011638 + dx2y2 : 0.025547 + dxy : 0.021619 + f0 : 0.001242 f : 0.007745 + f+1 : 0.000782 + f-1 : 0.000872 + f+2 : 0.000577 + f-2 : 0.000762 + f+3 : 0.001582 + f-3 : 0.001928 + g0 : 0.000026 g : 0.000567 + g+1 : 0.000032 + g-1 : 0.000033 + g+2 : 0.000028 + g-2 : 0.000045 + g+3 : 0.000092 + g-3 : 0.000020 + g+4 : 0.000140 + g-4 : 0.000152 + + 4 C s : 3.255158 s : 3.255158 + pz : 0.880588 p : 2.645384 + px : 0.819271 + py : 0.945525 + dz2 : 0.004482 d : 0.067711 + dxz : 0.025498 + dyz : 0.009793 + dx2y2 : 0.010650 + dxy : 0.017287 + f0 : 0.001087 f : 0.007996 + f+1 : 0.000676 + f-1 : 0.000738 + f+2 : 0.000720 + f-2 : 0.000841 + f+3 : 0.001482 + f-3 : 0.002454 + g0 : 0.000026 g : 0.000569 + g+1 : 0.000046 + g-1 : 0.000034 + g+2 : 0.000027 + g-2 : 0.000044 + g+3 : 0.000091 + g-3 : 0.000016 + g+4 : 0.000133 + g-4 : 0.000152 + + 5 C s : 3.324075 s : 3.324075 + pz : 0.959339 p : 2.568450 + px : 0.784831 + py : 0.824279 + dz2 : 0.006517 d : 0.094872 + dxz : 0.024386 + dyz : 0.024747 + dx2y2 : 0.020722 + dxy : 0.018500 + f0 : 0.001505 f : 0.011240 + f+1 : 0.000870 + f-1 : 0.001012 + f+2 : 0.000846 + f-2 : 0.001208 + f+3 : 0.002055 + f-3 : 0.003744 + g0 : 0.000035 g : 0.000681 + g+1 : 0.000040 + g-1 : 0.000041 + g+2 : 0.000034 + g-2 : 0.000055 + g+3 : 0.000125 + g-3 : 0.000017 + g+4 : 0.000169 + g-4 : 0.000164 + + 6 C s : 3.232059 s : 3.232059 + pz : 0.945776 p : 2.800516 + px : 0.905957 + py : 0.948784 + dz2 : 0.006077 d : 0.082045 + dxz : 0.023234 + dyz : 0.011912 + dx2y2 : 0.011760 + dxy : 0.029062 + f0 : 0.001237 f : 0.008946 + f+1 : 0.000792 + f-1 : 0.000924 + f+2 : 0.001125 + f-2 : 0.000654 + f+3 : 0.001579 + f-3 : 0.002635 + g0 : 0.000025 g : 0.000577 + g+1 : 0.000049 + g-1 : 0.000028 + g+2 : 0.000040 + g-2 : 0.000033 + g+3 : 0.000102 + g-3 : 0.000007 + g+4 : 0.000141 + g-4 : 0.000151 + + 7 C s : 3.225861 s : 3.225861 + pz : 0.990618 p : 2.927542 + px : 0.955920 + py : 0.981004 + dz2 : 0.006433 d : 0.078983 + dxz : 0.022323 + dyz : 0.009221 + dx2y2 : 0.007292 + dxy : 0.033714 + f0 : 0.001250 f : 0.008802 + f+1 : 0.000995 + f-1 : 0.001068 + f+2 : 0.001070 + f-2 : 0.000688 + f+3 : 0.001516 + f-3 : 0.002214 + g0 : 0.000027 g : 0.000599 + g+1 : 0.000048 + g-1 : 0.000025 + g+2 : 0.000041 + g-2 : 0.000041 + g+3 : 0.000104 + g-3 : 0.000011 + g+4 : 0.000147 + g-4 : 0.000155 + + 8 C s : 3.168287 s : 3.168287 + pz : 0.944557 p : 2.463006 + px : 0.672393 + py : 0.846057 + dz2 : 0.011011 d : 0.147088 + dxz : 0.046568 + dyz : 0.021973 + dx2y2 : 0.040166 + dxy : 0.027369 + f0 : 0.002050 f : 0.014129 + f+1 : 0.000972 + f-1 : 0.001270 + f+2 : 0.002429 + f-2 : 0.001092 + f+3 : 0.001728 + f-3 : 0.004588 + g0 : 0.000042 g : 0.001012 + g+1 : 0.000139 + g-1 : 0.000040 + g+2 : 0.000058 + g-2 : 0.000079 + g+3 : 0.000155 + g-3 : 0.000018 + g+4 : 0.000235 + g-4 : 0.000246 + + 9 O s : 3.721343 s : 3.721343 + pz : 1.745732 p : 4.571557 + px : 1.327750 + py : 1.498076 + dz2 : 0.004142 d : 0.035668 + dxz : 0.009701 + dyz : 0.002520 + dx2y2 : 0.011583 + dxy : 0.007722 + f0 : 0.000465 f : 0.003123 + f+1 : 0.000597 + f-1 : 0.000241 + f+2 : 0.000433 + f-2 : 0.000057 + f+3 : 0.000790 + f-3 : 0.000539 + g0 : 0.000017 g : 0.000283 + g+1 : 0.000031 + g-1 : 0.000011 + g+2 : 0.000042 + g-2 : 0.000006 + g+3 : 0.000034 + g-3 : 0.000004 + g+4 : 0.000068 + g-4 : 0.000070 + + 10 C s : 3.208108 s : 3.208108 + pz : 0.973269 p : 2.453823 + px : 0.748452 + py : 0.732102 + dz2 : 0.010576 d : 0.145185 + dxz : 0.035487 + dyz : 0.027163 + dx2y2 : -0.000491 + dxy : 0.072450 + f0 : 0.001931 f : 0.014341 + f+1 : 0.001255 + f-1 : 0.001394 + f+2 : 0.001269 + f-2 : 0.002057 + f+3 : 0.001915 + f-3 : 0.004521 + g0 : 0.000069 g : 0.000990 + g+1 : 0.000081 + g-1 : 0.000068 + g+2 : 0.000054 + g-2 : 0.000084 + g+3 : 0.000144 + g-3 : 0.000036 + g+4 : 0.000239 + g-4 : 0.000214 + + 11 O s : 3.713704 s : 3.713704 + pz : 1.777088 p : 4.606926 + px : 1.583513 + py : 1.246325 + dz2 : 0.004386 d : 0.036383 + dxz : 0.005508 + dyz : 0.005876 + dx2y2 : 0.007485 + dxy : 0.013128 + f0 : 0.000438 f : 0.003082 + f+1 : 0.000315 + f-1 : 0.000568 + f+2 : 0.000121 + f-2 : 0.000445 + f+3 : 0.000743 + f-3 : 0.000451 + g0 : 0.000018 g : 0.000268 + g+1 : 0.000017 + g-1 : 0.000017 + g+2 : 0.000004 + g-2 : 0.000039 + g+3 : 0.000036 + g-3 : 0.000011 + g+4 : 0.000063 + g-4 : 0.000062 + + 12 C s : 3.251538 s : 3.251538 + pz : 0.993944 p : 2.762160 + px : 0.837945 + py : 0.930271 + dz2 : 0.007987 d : 0.067677 + dxz : 0.021433 + dyz : 0.009679 + dx2y2 : 0.014497 + dxy : 0.014081 + f0 : 0.001277 f : 0.008740 + f+1 : 0.000930 + f-1 : 0.001007 + f+2 : 0.001105 + f-2 : 0.000691 + f+3 : 0.001623 + f-3 : 0.002106 + g0 : 0.000027 g : 0.000573 + g+1 : 0.000053 + g-1 : 0.000023 + g+2 : 0.000042 + g-2 : 0.000032 + g+3 : 0.000100 + g-3 : 0.000012 + g+4 : 0.000134 + g-4 : 0.000150 + + 13 H s : 0.627366 s : 0.627366 + pz : 0.033122 p : 0.076683 + px : 0.019947 + py : 0.023615 + dz2 : 0.000429 d : 0.009106 + dxz : 0.003992 + dyz : 0.000226 + dx2y2 : 0.001113 + dxy : 0.003345 + f0 : 0.000028 f : 0.000327 + f+1 : 0.000074 + f-1 : 0.000004 + f+2 : 0.000045 + f-2 : 0.000002 + f+3 : 0.000114 + f-3 : 0.000062 + + 14 H s : 0.854261 s : 0.854261 + pz : 0.017947 p : 0.051088 + px : 0.014928 + py : 0.018212 + dz2 : 0.000715 d : 0.005622 + dxz : 0.000256 + dyz : 0.001347 + dx2y2 : 0.001433 + dxy : 0.001871 + f0 : 0.000009 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000018 + f+2 : 0.000008 + f-2 : 0.000006 + f+3 : 0.000035 + f-3 : 0.000008 + + 15 H s : 0.841934 s : 0.841934 + pz : 0.014636 p : 0.049442 + px : 0.017738 + py : 0.017068 + dz2 : 0.000686 d : 0.005791 + dxz : 0.000410 + dyz : 0.001130 + dx2y2 : 0.001661 + dxy : 0.001904 + f0 : 0.000008 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000016 + f+2 : 0.000005 + f-2 : 0.000008 + f+3 : 0.000047 + f-3 : -0.000003 + + 16 H s : 0.834842 s : 0.834842 + pz : 0.017659 p : 0.046953 + px : 0.013685 + py : 0.015609 + dz2 : 0.000663 d : 0.005099 + dxz : 0.000441 + dyz : 0.000978 + dx2y2 : 0.001560 + dxy : 0.001457 + f0 : 0.000008 f : 0.000083 + f+1 : 0.000006 + f-1 : 0.000015 + f+2 : 0.000002 + f-2 : 0.000010 + f+3 : 0.000048 + f-3 : -0.000005 + + 17 H s : 0.816234 s : 0.816234 + pz : 0.016359 p : 0.045349 + px : 0.011299 + py : 0.017691 + dz2 : 0.000664 d : 0.005040 + dxz : 0.000390 + dyz : 0.001002 + dx2y2 : 0.001542 + dxy : 0.001442 + f0 : 0.000005 f : 0.000083 + f+1 : 0.000006 + f-1 : 0.000020 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000051 + f-3 : -0.000006 + + 18 H s : 0.607936 s : 0.607936 + pz : 0.036127 p : 0.090815 + px : 0.019611 + py : 0.035077 + dz2 : 0.001007 d : 0.010220 + dxz : 0.000833 + dyz : 0.003351 + dx2y2 : 0.002897 + dxy : 0.002132 + f0 : 0.000037 f : 0.000328 + f+1 : 0.000011 + f-1 : 0.000061 + f+2 : 0.000036 + f-2 : 0.000032 + f+3 : 0.000089 + f-3 : 0.000061 + + 19 H s : 0.635366 s : 0.635366 + pz : 0.038447 p : 0.087278 + px : 0.027855 + py : 0.020976 + dz2 : 0.000843 d : 0.010571 + dxz : 0.001421 + dyz : 0.003354 + dx2y2 : 0.002608 + dxy : 0.002344 + f0 : 0.000037 f : 0.000344 + f+1 : 0.000021 + f-1 : 0.000058 + f+2 : 0.000016 + f-2 : 0.000048 + f+3 : 0.000114 + f-3 : 0.000050 + + 20 H s : 0.874928 s : 0.874928 + pz : 0.018188 p : 0.051682 + px : 0.015296 + py : 0.018197 + dz2 : 0.000721 d : 0.005391 + dxz : 0.000404 + dyz : 0.001054 + dx2y2 : 0.001642 + dxy : 0.001569 + f0 : 0.000006 f : 0.000086 + f+1 : 0.000006 + f-1 : 0.000020 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000050 + f-3 : -0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.576519 + 1 C : -0.620063 + 2 O : 0.239114 + 3 C : 0.083303 + 4 C : 0.105250 + 5 C : -0.106479 + 6 C : 0.099635 + 7 C : 0.103602 + 8 C : -0.237649 + 9 O : 0.603830 + 10 C : -0.229456 + 11 O : 0.591149 + 12 C : 0.111906 + 13 H : -0.322817 + 14 H : -0.076560 + 15 H : -0.061094 + 16 H : -0.065492 + 17 H : -0.065482 + 18 H : -0.339913 + 19 H : -0.317463 + 20 H : -0.071838 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.024893 s : 3.024893 + pz : 1.477301 p : 4.198111 + px : 1.305089 + py : 1.415720 + dz2 : 0.024139 d : 0.179472 + dxz : 0.008013 + dyz : 0.030725 + dx2y2 : 0.069045 + dxy : 0.047550 + f0 : 0.001343 f : 0.019711 + f+1 : 0.001655 + f-1 : 0.001725 + f+2 : 0.002152 + f-2 : 0.001156 + f+3 : 0.005711 + f-3 : 0.005970 + g0 : 0.000110 g : 0.001294 + g+1 : 0.000102 + g-1 : 0.000102 + g+2 : 0.000216 + g-2 : 0.000095 + g+3 : 0.000133 + g-3 : 0.000105 + g+4 : 0.000359 + g-4 : 0.000072 + + 1 C s : 2.569043 s : 2.569043 + pz : 0.710093 p : 2.615731 + px : 0.982203 + py : 0.923435 + dz2 : 0.109720 d : 1.220199 + dxz : 0.139664 + dyz : 0.213844 + dx2y2 : 0.423281 + dxy : 0.333689 + f0 : 0.010643 f : 0.199887 + f+1 : 0.010585 + f-1 : 0.016482 + f+2 : 0.018479 + f-2 : 0.030155 + f+3 : 0.041058 + f-3 : 0.072486 + g0 : 0.001203 g : 0.015203 + g+1 : 0.001050 + g-1 : 0.002094 + g+2 : 0.001506 + g-2 : 0.001610 + g+3 : 0.001264 + g-3 : 0.000785 + g+4 : 0.002597 + g-4 : 0.003094 + + 2 O s : 3.248526 s : 3.248526 + pz : 1.304842 p : 4.345812 + px : 1.534002 + py : 1.506968 + dz2 : 0.016884 d : 0.145995 + dxz : 0.012838 + dyz : 0.022031 + dx2y2 : 0.046421 + dxy : 0.047821 + f0 : 0.001510 f : 0.018716 + f+1 : 0.001248 + f-1 : 0.001845 + f+2 : 0.000654 + f-2 : 0.002617 + f+3 : 0.004784 + f-3 : 0.006057 + g0 : 0.000105 g : 0.001837 + g+1 : 0.000089 + g-1 : 0.000151 + g+2 : 0.000072 + g-2 : 0.000203 + g+3 : 0.000195 + g-3 : 0.000080 + g+4 : 0.000429 + g-4 : 0.000512 + + 3 C s : 2.560917 s : 2.560917 + pz : 0.824226 p : 2.798582 + px : 0.974865 + py : 0.999492 + dz2 : 0.045489 d : 0.502651 + dxz : 0.066022 + dyz : 0.042084 + dx2y2 : 0.197944 + dxy : 0.151112 + f0 : 0.003692 f : 0.051624 + f+1 : 0.004903 + f-1 : 0.003426 + f+2 : 0.004881 + f-2 : 0.005152 + f+3 : 0.012121 + f-3 : 0.017448 + g0 : 0.000175 g : 0.002923 + g+1 : 0.000289 + g-1 : 0.000286 + g+2 : 0.000352 + g-2 : 0.000306 + g+3 : 0.000254 + g-3 : 0.000113 + g+4 : 0.000452 + g-4 : 0.000697 + + 4 C s : 2.552846 s : 2.552846 + pz : 0.739758 p : 2.724412 + px : 0.988789 + py : 0.995866 + dz2 : 0.044312 d : 0.559372 + dxz : 0.105850 + dyz : 0.047651 + dx2y2 : 0.183522 + dxy : 0.178036 + f0 : 0.003381 f : 0.055131 + f+1 : 0.005013 + f-1 : 0.003355 + f+2 : 0.006238 + f-2 : 0.006313 + f+3 : 0.012010 + f-3 : 0.018822 + g0 : 0.000169 g : 0.002989 + g+1 : 0.000433 + g-1 : 0.000293 + g+2 : 0.000321 + g-2 : 0.000349 + g+3 : 0.000232 + g-3 : 0.000092 + g+4 : 0.000389 + g-4 : 0.000712 + + 5 C s : 2.543752 s : 2.543752 + pz : 0.816013 p : 2.779269 + px : 0.974669 + py : 0.988587 + dz2 : 0.064003 d : 0.707544 + dxz : 0.095763 + dyz : 0.108381 + dx2y2 : 0.224682 + dxy : 0.214715 + f0 : 0.004670 f : 0.072508 + f+1 : 0.005558 + f-1 : 0.004818 + f+2 : 0.007464 + f-2 : 0.009970 + f+3 : 0.012132 + f-3 : 0.027896 + g0 : 0.000247 g : 0.003407 + g+1 : 0.000357 + g-1 : 0.000326 + g+2 : 0.000324 + g-2 : 0.000391 + g+3 : 0.000317 + g-3 : 0.000143 + g+4 : 0.000666 + g-4 : 0.000636 + + 6 C s : 2.546754 s : 2.546754 + pz : 0.782113 p : 2.743486 + px : 0.994375 + py : 0.966998 + dz2 : 0.045079 d : 0.550573 + dxz : 0.096049 + dyz : 0.050766 + dx2y2 : 0.158995 + dxy : 0.199685 + f0 : 0.003480 f : 0.056632 + f+1 : 0.004720 + f-1 : 0.003967 + f+2 : 0.008831 + f-2 : 0.004768 + f+3 : 0.011326 + f-3 : 0.019539 + g0 : 0.000160 g : 0.002919 + g+1 : 0.000437 + g-1 : 0.000250 + g+2 : 0.000344 + g-2 : 0.000356 + g+3 : 0.000253 + g-3 : 0.000059 + g+4 : 0.000492 + g-4 : 0.000568 + + 7 C s : 2.549088 s : 2.549088 + pz : 0.808415 p : 2.768574 + px : 0.996372 + py : 0.963787 + dz2 : 0.047257 d : 0.519847 + dxz : 0.088729 + dyz : 0.044313 + dx2y2 : 0.148842 + dxy : 0.190705 + f0 : 0.003406 f : 0.055902 + f+1 : 0.004804 + f-1 : 0.004435 + f+2 : 0.008017 + f-2 : 0.005556 + f+3 : 0.011823 + f-3 : 0.017861 + g0 : 0.000203 g : 0.002986 + g+1 : 0.000410 + g-1 : 0.000221 + g+2 : 0.000314 + g-2 : 0.000405 + g+3 : 0.000251 + g-3 : 0.000093 + g+4 : 0.000428 + g-4 : 0.000660 + + 8 C s : 2.540810 s : 2.540810 + pz : 0.802954 p : 2.661716 + px : 0.851238 + py : 1.007524 + dz2 : 0.082903 d : 0.900265 + dxz : 0.183965 + dyz : 0.097525 + dx2y2 : 0.265294 + dxy : 0.270578 + f0 : 0.008534 f : 0.126698 + f+1 : 0.012357 + f-1 : 0.005897 + f+2 : 0.023351 + f-2 : 0.009462 + f+3 : 0.022961 + f-3 : 0.044135 + g0 : 0.000496 g : 0.008161 + g+1 : 0.001554 + g-1 : 0.000311 + g+2 : 0.001008 + g-2 : 0.000669 + g+3 : 0.000776 + g-3 : 0.000173 + g+4 : 0.001595 + g-4 : 0.001578 + + 9 O s : 3.009785 s : 3.009785 + pz : 1.482072 p : 4.172587 + px : 1.291132 + py : 1.399383 + dz2 : 0.018775 d : 0.191326 + dxz : 0.045422 + dyz : 0.004727 + dx2y2 : 0.059653 + dxy : 0.062749 + f0 : 0.002222 f : 0.021049 + f+1 : 0.001709 + f-1 : 0.001054 + f+2 : 0.003541 + f-2 : 0.000400 + f+3 : 0.004658 + f-3 : 0.007466 + g0 : 0.000074 g : 0.001423 + g+1 : 0.000227 + g-1 : 0.000091 + g+2 : 0.000182 + g-2 : 0.000111 + g+3 : 0.000230 + g-3 : 0.000047 + g+4 : 0.000050 + g-4 : 0.000411 + + 10 C s : 2.539687 s : 2.539687 + pz : 0.822089 p : 2.673066 + px : 0.983072 + py : 0.867905 + dz2 : 0.083889 d : 0.883907 + dxz : 0.147815 + dyz : 0.131410 + dx2y2 : 0.235934 + dxy : 0.284859 + f0 : 0.007857 f : 0.125044 + f+1 : 0.009496 + f-1 : 0.009934 + f+2 : 0.011441 + f-2 : 0.021540 + f+3 : 0.021774 + f-3 : 0.043002 + g0 : 0.000648 g : 0.007753 + g+1 : 0.000867 + g-1 : 0.000765 + g+2 : 0.000482 + g-2 : 0.001134 + g+3 : 0.000708 + g-3 : 0.000389 + g+4 : 0.001486 + g-4 : 0.001274 + + 11 O s : 3.000698 s : 3.000698 + pz : 1.509079 p : 4.186101 + px : 1.436502 + py : 1.240520 + dz2 : 0.022788 d : 0.200751 + dxz : 0.021839 + dyz : 0.031111 + dx2y2 : 0.056646 + dxy : 0.068368 + f0 : 0.001907 f : 0.019909 + f+1 : 0.001100 + f-1 : 0.002381 + f+2 : 0.000686 + f-2 : 0.002902 + f+3 : 0.005150 + f-3 : 0.005782 + g0 : 0.000108 g : 0.001392 + g+1 : 0.000103 + g-1 : 0.000152 + g+2 : 0.000072 + g-2 : 0.000268 + g+3 : 0.000213 + g-3 : 0.000075 + g+4 : 0.000109 + g-4 : 0.000292 + + 12 C s : 2.541174 s : 2.541174 + pz : 0.815415 p : 2.763672 + px : 0.982039 + py : 0.966217 + dz2 : 0.049195 d : 0.523454 + dxz : 0.095158 + dyz : 0.044047 + dx2y2 : 0.168798 + dxy : 0.166256 + f0 : 0.003470 f : 0.056792 + f+1 : 0.005098 + f-1 : 0.004380 + f+2 : 0.008730 + f-2 : 0.005440 + f+3 : 0.011926 + f-3 : 0.017748 + g0 : 0.000197 g : 0.003001 + g+1 : 0.000454 + g-1 : 0.000212 + g+2 : 0.000356 + g-2 : 0.000353 + g+3 : 0.000252 + g-3 : 0.000103 + g+4 : 0.000416 + g-4 : 0.000658 + + 13 H s : 0.652683 s : 0.652683 + pz : 0.123639 p : 0.469987 + px : 0.232154 + py : 0.114194 + dz2 : 0.016600 d : 0.189580 + dxz : 0.062172 + dyz : 0.001218 + dx2y2 : 0.047762 + dxy : 0.061827 + f0 : 0.001402 f : 0.010568 + f+1 : 0.001282 + f-1 : 0.000215 + f+2 : 0.002280 + f-2 : 0.000101 + f+3 : 0.002161 + f-3 : 0.003127 + + 14 H s : 0.768274 s : 0.768274 + pz : 0.067851 p : 0.241392 + px : 0.063722 + py : 0.109819 + dz2 : 0.006955 d : 0.065165 + dxz : 0.003014 + dyz : 0.017667 + dx2y2 : 0.018346 + dxy : 0.019182 + f0 : 0.000166 f : 0.001728 + f+1 : 0.000053 + f-1 : 0.000260 + f+2 : 0.000238 + f-2 : 0.000173 + f+3 : 0.000370 + f-3 : 0.000468 + + 15 H s : 0.753822 s : 0.753822 + pz : 0.058558 p : 0.240874 + px : 0.074003 + py : 0.108313 + dz2 : 0.006733 d : 0.064707 + dxz : 0.004034 + dyz : 0.014754 + dx2y2 : 0.020528 + dxy : 0.018659 + f0 : 0.000149 f : 0.001691 + f+1 : 0.000068 + f-1 : 0.000221 + f+2 : 0.000177 + f-2 : 0.000203 + f+3 : 0.000349 + f-3 : 0.000525 + + 16 H s : 0.767107 s : 0.767107 + pz : 0.067279 p : 0.233188 + px : 0.069568 + py : 0.096341 + dz2 : 0.006561 d : 0.063490 + dxz : 0.006097 + dyz : 0.013508 + dx2y2 : 0.020360 + dxy : 0.016964 + f0 : 0.000161 f : 0.001708 + f+1 : 0.000094 + f-1 : 0.000198 + f+2 : 0.000114 + f-2 : 0.000281 + f+3 : 0.000342 + f-3 : 0.000517 + + 17 H s : 0.769969 s : 0.769969 + pz : 0.065905 p : 0.229948 + px : 0.064661 + py : 0.099383 + dz2 : 0.006181 d : 0.063847 + dxz : 0.005341 + dyz : 0.014830 + dx2y2 : 0.019939 + dxy : 0.017556 + f0 : 0.000182 f : 0.001718 + f+1 : 0.000081 + f-1 : 0.000195 + f+2 : 0.000123 + f-2 : 0.000266 + f+3 : 0.000344 + f-3 : 0.000527 + + 18 H s : 0.634010 s : 0.634010 + pz : 0.137755 p : 0.505674 + px : 0.108681 + py : 0.259238 + dz2 : 0.021133 d : 0.189760 + dxz : 0.008698 + dyz : 0.055216 + dx2y2 : 0.057133 + dxy : 0.047580 + f0 : 0.001127 f : 0.010469 + f+1 : 0.000299 + f-1 : 0.001738 + f+2 : 0.001583 + f-2 : 0.001019 + f+3 : 0.001986 + f-3 : 0.002717 + + 19 H s : 0.644090 s : 0.644090 + pz : 0.133712 p : 0.474192 + px : 0.167848 + py : 0.172631 + dz2 : 0.018607 d : 0.188395 + dxz : 0.020436 + dyz : 0.045001 + dx2y2 : 0.049609 + dxy : 0.054742 + f0 : 0.001330 f : 0.010787 + f+1 : 0.000593 + f-1 : 0.001207 + f+2 : 0.000559 + f-2 : 0.002074 + f+3 : 0.002074 + f-3 : 0.002950 + + 20 H s : 0.763171 s : 0.763171 + pz : 0.068507 p : 0.242334 + px : 0.072080 + py : 0.101747 + dz2 : 0.006363 d : 0.064614 + dxz : 0.005035 + dyz : 0.015620 + dx2y2 : 0.019951 + dxy : 0.017646 + f0 : 0.000184 f : 0.001720 + f+1 : 0.000077 + f-1 : 0.000202 + f+2 : 0.000141 + f-2 : 0.000256 + f+3 : 0.000332 + f-3 : 0.000528 + + + + ***************************** + * 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 O 8.3695 8.0000 -0.3695 2.1103 2.1103 -0.0000 + 1 C 5.5033 6.0000 0.4967 4.1232 4.1232 0.0000 + 2 O 8.4423 8.0000 -0.4423 2.0866 2.0866 0.0000 + 3 C 6.2935 6.0000 -0.2935 3.8654 3.8654 -0.0000 + 4 C 5.9768 6.0000 0.0232 3.7099 3.7099 0.0000 + 5 C 5.9993 6.0000 0.0007 3.6188 3.6188 0.0000 + 6 C 6.1241 6.0000 -0.1241 3.9118 3.9118 -0.0000 + 7 C 6.2418 6.0000 -0.2418 3.9134 3.9134 0.0000 + 8 C 5.7935 6.0000 0.2065 3.8711 3.8711 0.0000 + 9 O 8.3320 8.0000 -0.3320 2.1577 2.1577 0.0000 + 10 C 5.8224 6.0000 0.1776 3.7831 3.7831 0.0000 + 11 O 8.3604 8.0000 -0.3604 2.1471 2.1471 -0.0000 + 12 C 6.0907 6.0000 -0.0907 3.7502 3.7502 0.0000 + 13 H 0.7135 1.0000 0.2865 0.9927 0.9927 -0.0000 + 14 H 0.9111 1.0000 0.0889 1.0523 1.0523 -0.0000 + 15 H 0.8973 1.0000 0.1027 1.0269 1.0269 0.0000 + 16 H 0.8870 1.0000 0.1130 1.0259 1.0259 -0.0000 + 17 H 0.8667 1.0000 0.1333 1.0260 1.0260 0.0000 + 18 H 0.7093 1.0000 0.2907 0.9987 0.9987 0.0000 + 19 H 0.7336 1.0000 0.2664 1.0050 1.0050 0.0000 + 20 H 0.9321 1.0000 0.0679 1.0464 1.0464 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1178 B( 0-O , 13-H ) : 0.9091 B( 1-C , 2-O ) : 1.8912 +B( 1-C , 3-C ) : 1.0814 B( 3-C , 4-C ) : 1.5854 B( 3-C , 14-H ) : 1.0416 +B( 4-C , 5-C ) : 0.9963 B( 4-C , 15-H ) : 1.0310 B( 5-C , 6-C ) : 1.2923 +B( 5-C , 12-C ) : 1.2238 B( 6-C , 7-C ) : 1.4098 B( 6-C , 16-H ) : 1.0261 +B( 7-C , 8-C ) : 1.3251 B( 7-C , 17-H ) : 1.0210 B( 8-C , 9-O ) : 1.1195 +B( 8-C , 10-C ) : 1.3077 B( 9-O , 18-H ) : 0.9280 B( 10-C , 11-O ) : 1.0475 +B( 10-C , 12-C ) : 1.3984 B( 11-O , 19-H ) : 0.9567 B( 12-C , 20-H ) : 1.0339 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 49 sec + +Total time .... 109.471 sec +Sum of individual times .... 105.017 sec ( 95.9%) + +SCF preparation .... 0.699 sec ( 0.6%) +Fock matrix formation .... 95.323 sec ( 87.1%) + Startup .... 0.249 sec ( 0.3% of F) + Split-RI-J .... 65.890 sec ( 69.1% of F) + XC integration .... 32.387 sec ( 34.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.406 sec ( 7.4% of XC) + Density eval. .... 10.711 sec ( 33.1% of XC) + XC-Functional eval. .... 0.212 sec ( 0.7% of XC) + XC-Potential eval. .... 14.805 sec ( 45.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.993 sec ( 0.9%) +Total Energy calculation .... 0.368 sec ( 0.3%) +Population analysis .... 0.299 sec ( 0.3%) +Orbital Transformation .... 0.755 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.563 sec ( 3.3%) +SOSCF solution .... 3.018 sec ( 2.8%) +Finished LeanSCF after 109.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 139.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ( 21 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1553, -0.1539, -0.2387) +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 ( 32.2 sec) + DFT XC-terms ... done ( 38.3 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 47 NV=1153 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.4 sec) + Recalculating density on grid ... done ( 0.9 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 7.4 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 80.4 sec) + + +Property integrals calculated in 80.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -649.070007176833 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ... -0.155269 -0.153922 -0.238727 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 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 ... 1200 +Dimension of the CPSCF-problem ... 54191 +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 = 1.8192e-01 ( 2.1 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.3219e-03 ( 2.1 sec 0/ 3 done) + ITERATION 2: ||err||_max = 4.1263e-05 ( 2.3 sec 3/ 3 done) + +CP-SCF equations solved in 6.5 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 178.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ... -0.155269 -0.153922 -0.238727 + +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 ( 21 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 : -649.0700071768329735 Eh +Basis : AO + X Y Z +Electronic contribution: -0.203980297 -1.119906632 0.232105069 +Nuclear contribution : 1.305394141 1.088366668 -0.170664276 + ----------------------------------------- +Total Dipole Moment : 1.101413845 -0.031539964 0.061440793 + ----------------------------------------- +Magnitude (a.u.) : 1.103577001 +Magnitude (Debye) : 2.805069815 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.075160 0.010641 0.009321 +Rotational constants in MHz : 2253.228169 319.005645 279.443051 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.097178 -0.118664 -0.001424 +x,y,z [Debye]: -2.788804 -0.301620 -0.003619 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 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 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 404.360 -10.288 6.596 + -6.151 393.758 -8.957 + 3.765 -9.888 352.861 + +Paramagnetic contribution to the shielding tensor (ppm): + -379.342 -44.168 -0.240 + -145.508 -202.699 -10.133 + 23.457 -4.578 -211.535 + +Total shielding tensor (ppm): + 25.019 -54.456 6.357 + -151.659 191.059 -19.090 + 27.222 -14.466 141.326 + + + Diagonalized sT*s matrix: + + sDSO 392.510 350.598 407.870 iso= 383.660 + sPSO -405.244 -213.725 -174.607 iso= -264.525 + --------------- --------------- --------------- + Total -12.734 136.873 233.264 iso= 119.134 + + Orientation: + X 0.7925520 -0.0484546 0.6078762 + Y 0.6030357 0.2103880 -0.7694705 + Z -0.0906055 0.9764164 0.1959633 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.861 4.044 1.611 + 5.279 257.398 -7.456 + 0.864 -8.153 220.524 + +Paramagnetic contribution to the shielding tensor (ppm): + -280.768 41.740 -15.984 + 71.387 -274.261 29.722 + -21.891 28.909 -157.546 + +Total shielding tensor (ppm): + -21.908 45.783 -14.372 + 76.666 -16.863 22.266 + -21.027 20.756 62.978 + + + Diagonalized sT*s matrix: + + sDSO 262.488 218.828 255.466 iso= 245.594 + sPSO -232.829 -150.320 -329.427 iso= -237.525 + --------------- --------------- --------------- + Total 29.659 68.509 -73.961 iso= 8.069 + + Orientation: + X 0.4574340 -0.0482694 -0.8879325 + Y 0.8734043 0.2120120 0.4384243 + Z -0.1670899 0.9760743 -0.1391402 + + -------------- + Nucleus 2O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 407.765 12.239 1.241 + 8.555 406.697 -8.659 + 0.284 -8.644 365.876 + +Paramagnetic contribution to the shielding tensor (ppm): + -635.432 -42.734 -17.400 + -54.350 -687.007 117.995 + -13.176 118.747 -155.628 + +Total shielding tensor (ppm): + -227.667 -30.495 -16.159 + -45.794 -280.310 109.336 + -12.892 110.103 210.248 + + + Diagonalized sT*s matrix: + + sDSO 401.051 363.941 415.346 iso= 393.446 + sPSO -616.528 -129.204 -732.335 iso= -492.689 + --------------- --------------- --------------- + Total -215.477 234.737 -316.989 iso= -99.243 + + Orientation: + X 0.9257507 -0.0492948 -0.3749075 + Y -0.3571127 0.2119988 -0.9096851 + Z 0.1243227 0.9760259 0.1786543 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.956 7.468 -0.353 + 2.796 256.503 -1.314 + 0.636 -1.617 247.448 + +Paramagnetic contribution to the shielding tensor (ppm): + -255.404 41.611 -16.174 + 34.595 -211.555 22.539 + -14.481 23.540 -118.236 + +Total shielding tensor (ppm): + 16.552 49.079 -16.527 + 37.391 44.948 21.225 + -13.845 21.922 129.212 + + + Diagonalized sT*s matrix: + + sDSO 263.308 265.412 247.187 iso= 258.636 + sPSO -281.246 -191.400 -112.550 iso= -195.065 + --------------- --------------- --------------- + Total -17.937 74.012 134.637 iso= 63.571 + + Orientation: + X -0.8497125 0.5250896 -0.0476407 + Y 0.5051308 0.8366361 0.2118557 + Z -0.1511011 -0.1559516 0.9761391 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.861 8.647 0.644 + 5.526 253.590 -4.808 + 0.522 -3.542 236.195 + +Paramagnetic contribution to the shielding tensor (ppm): + -300.818 47.655 -21.121 + 32.805 -257.472 36.301 + -17.138 35.865 -110.819 + +Total shielding tensor (ppm): + -31.957 56.301 -20.478 + 38.330 -3.882 31.494 + -16.616 32.323 125.377 + + + Diagonalized sT*s matrix: + + sDSO 269.800 253.720 235.127 iso= 252.882 + sPSO -244.339 -322.828 -101.941 iso= -223.036 + --------------- --------------- --------------- + Total 25.461 -69.109 133.186 iso= 29.846 + + Orientation: + X 0.7707218 -0.6352623 -0.0492913 + Y 0.6298321 0.7478527 0.2098283 + Z -0.0964334 -0.1927645 0.9764950 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.347 -1.999 1.646 + 2.187 255.390 -3.392 + 0.918 -3.503 240.407 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.179 3.017 -11.674 + -2.548 -238.249 34.578 + -10.675 34.722 -85.358 + +Total shielding tensor (ppm): + -28.831 1.018 -10.028 + -0.360 17.142 31.186 + -9.757 31.219 155.050 + + + Diagonalized sT*s matrix: + + sDSO 256.207 266.346 239.592 iso= 254.048 + sPSO -245.707 -295.749 -77.329 iso= -206.262 + --------------- --------------- --------------- + Total 10.501 -29.404 162.263 iso= 47.787 + + Orientation: + X 0.0969953 0.9940142 -0.0502765 + Y 0.9741063 -0.0844448 0.2097284 + Z -0.2042274 0.0693173 0.9764662 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.311 5.185 0.381 + 2.379 258.217 -3.204 + 0.723 -2.665 245.648 + +Paramagnetic contribution to the shielding tensor (ppm): + -249.516 29.329 -14.533 + 33.094 -276.369 40.830 + -15.054 40.257 -106.064 + +Total shielding tensor (ppm): + 18.795 34.514 -14.151 + 35.473 -18.152 37.626 + -14.331 37.592 139.584 + + + Diagonalized sT*s matrix: + + sDSO 268.845 258.408 244.922 iso= 257.392 + sPSO -229.695 -305.737 -96.517 iso= -210.650 + --------------- --------------- --------------- + Total 39.150 -47.329 148.404 iso= 46.742 + + Orientation: + X 0.8394104 -0.5411411 -0.0505617 + Y 0.5386648 0.8159585 0.2098856 + Z -0.0723215 -0.2034160 0.9764177 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.665 -4.680 2.070 + -6.118 262.235 -5.988 + 2.977 -5.252 239.863 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.407 -28.286 -1.554 + -20.162 -257.826 37.398 + -3.867 36.276 -89.791 + +Total shielding tensor (ppm): + 30.258 -32.966 0.516 + -26.279 4.409 31.410 + -0.891 31.024 150.072 + + + Diagonalized sT*s matrix: + + sDSO 260.209 273.068 238.486 iso= 257.254 + sPSO -278.351 -226.977 -81.696 iso= -195.675 + --------------- --------------- --------------- + Total -18.143 46.091 156.791 iso= 61.580 + + Orientation: + X 0.6072931 -0.7928706 -0.0505104 + Y 0.7826290 0.5860864 0.2097489 + Z -0.1367003 -0.1669100 0.9764497 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.718 -0.306 1.365 + -2.052 257.863 -2.825 + 1.379 -2.888 244.940 + +Paramagnetic contribution to the shielding tensor (ppm): + -299.142 -12.898 -6.172 + -2.140 -254.507 25.544 + -8.030 25.121 -140.040 + +Total shielding tensor (ppm): + -36.424 -13.204 -4.807 + -4.192 3.356 22.720 + -6.651 22.234 104.901 + + + Diagonalized sT*s matrix: + + sDSO 259.722 261.525 244.274 iso= 255.174 + sPSO -260.202 -299.242 -134.245 iso= -231.229 + --------------- --------------- --------------- + Total -0.479 -37.717 110.029 iso= 23.944 + + Orientation: + X -0.3085811 0.9498809 -0.0500405 + Y 0.9265924 0.3120707 0.2098532 + Z -0.2149517 -0.0183896 0.9764515 + + -------------- + Nucleus 9O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 407.106 -2.556 1.376 + -13.676 392.852 -3.369 + 4.825 -4.578 372.757 + +Paramagnetic contribution to the shielding tensor (ppm): + -224.555 23.156 -11.436 + 20.472 -253.462 36.280 + -11.960 38.269 -89.337 + +Total shielding tensor (ppm): + 182.551 20.600 -10.060 + 6.796 139.390 32.911 + -7.135 33.691 283.420 + + + Diagonalized sT*s matrix: + + sDSO 399.499 401.249 371.968 iso= 390.905 + sPSO -271.655 -214.755 -80.943 iso= -189.118 + --------------- --------------- --------------- + Total 127.844 186.493 291.025 iso= 201.787 + + Orientation: + X -0.2903367 0.9555681 -0.0509332 + Y 0.9323248 0.2944630 0.2099095 + Z -0.2155808 -0.0134581 0.9763933 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.127 -2.649 1.488 + -4.140 259.619 -4.978 + 2.308 -4.835 239.239 + +Paramagnetic contribution to the shielding tensor (ppm): + -252.869 27.609 -11.956 + 10.204 -282.258 33.631 + -8.813 34.538 -136.499 + +Total shielding tensor (ppm): + 11.257 24.959 -10.468 + 6.065 -22.639 28.653 + -6.505 29.702 102.740 + + + Diagonalized sT*s matrix: + + sDSO 264.595 260.316 238.074 iso= 254.328 + sPSO -255.696 -287.306 -128.624 iso= -223.875 + --------------- --------------- --------------- + Total 8.899 -26.991 109.450 iso= 30.453 + + Orientation: + X 0.9969821 0.0579403 -0.0516687 + Y -0.0458640 0.9765919 0.2101542 + Z 0.0626357 -0.2071503 0.9763020 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 387.832 5.523 -0.661 + -5.911 411.910 -1.022 + 0.644 -2.022 401.535 + +Paramagnetic contribution to the shielding tensor (ppm): + -196.770 -29.767 3.133 + -22.793 -184.380 2.859 + 2.929 4.124 -158.860 + +Total shielding tensor (ppm): + 191.062 -24.244 2.471 + -28.704 227.530 1.837 + 3.573 2.102 242.675 + + + Diagonalized sT*s matrix: + + sDSO 393.101 406.829 401.347 iso= 400.426 + sPSO -216.145 -165.465 -158.400 iso= -180.003 + --------------- --------------- --------------- + Total 176.955 241.364 242.947 iso= 220.422 + + Orientation: + X -0.8812048 0.4695942 0.0543999 + Y -0.4694206 -0.8556121 -0.2181104 + Z 0.0558781 0.2177364 -0.9744067 + + -------------- + Nucleus 12C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.142 -4.562 1.854 + -3.167 256.653 -1.825 + 1.937 -2.422 246.703 + +Paramagnetic contribution to the shielding tensor (ppm): + -216.140 -16.988 -2.434 + -21.132 -250.622 32.330 + -1.951 33.104 -99.409 + +Total shielding tensor (ppm): + 53.003 -21.550 -0.579 + -24.299 6.031 30.505 + -0.014 30.682 147.294 + + + Diagonalized sT*s matrix: + + sDSO 255.798 270.477 246.224 iso= 257.499 + sPSO -264.229 -209.603 -92.338 iso= -188.723 + --------------- --------------- --------------- + Total -8.432 60.874 153.886 iso= 68.776 + + Orientation: + X 0.3176247 0.9468650 -0.0506077 + Y 0.9302722 -0.3008358 0.2099796 + Z -0.1835978 0.1137737 0.9763951 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 44.430 -1.317 3.193 + -2.120 23.463 -4.280 + 2.321 -4.000 6.528 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.097 0.559 -2.612 + -2.166 -1.203 4.187 + -0.987 4.084 16.301 + +Total shielding tensor (ppm): + 31.333 -0.758 0.581 + -4.286 22.260 -0.093 + 1.334 0.083 22.830 + + + Diagonalized sT*s matrix: + + sDSO 24.468 5.441 44.513 iso= 24.807 + sPSO -2.897 17.342 -12.444 iso= 0.667 + --------------- --------------- --------------- + Total 21.571 22.783 32.068 iso= 25.474 + + Orientation: + X 0.2303481 -0.0464081 0.9720011 + Y 0.9527710 0.2139004 -0.2155782 + Z -0.1979068 0.9757525 0.0934879 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.264 -2.577 0.541 + -3.115 38.308 0.198 + 0.521 -0.350 37.249 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.417 5.799 -0.873 + 4.915 -13.630 -0.758 + -0.552 -0.139 -15.472 + +Total shielding tensor (ppm): + 28.847 3.222 -0.332 + 1.800 24.678 -0.559 + -0.032 -0.489 21.778 + + + Diagonalized sT*s matrix: + + sDSO 37.266 39.790 32.765 iso= 36.607 + sPSO -15.593 -16.204 -2.722 iso= -11.506 + --------------- --------------- --------------- + Total 21.673 23.587 30.043 iso= 25.101 + + Orientation: + X -0.0493578 -0.4390838 -0.8970893 + Y 0.2114503 0.8732310 -0.4390403 + Z 0.9761417 -0.2113599 0.0497437 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.042 -2.336 1.564 + -2.571 36.563 -2.206 + 0.837 -1.662 29.932 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.577 6.252 -2.059 + 5.066 -13.897 1.890 + -1.026 1.420 -9.272 + +Total shielding tensor (ppm): + 27.465 3.916 -0.494 + 2.495 22.666 -0.316 + -0.190 -0.242 20.660 + + + Diagonalized sT*s matrix: + + sDSO 29.378 38.831 33.329 iso= 33.846 + sPSO -8.760 -17.747 -4.239 iso= -10.249 + --------------- --------------- --------------- + Total 20.618 21.084 29.090 iso= 23.597 + + Orientation: + X -0.0502819 -0.4606063 -0.8861792 + Y 0.2114840 0.8622702 -0.4601789 + Z 0.9760872 -0.2105514 0.0540543 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.034 -5.068 1.477 + -6.094 38.098 -2.785 + 1.460 -2.034 30.593 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.903 7.257 -1.629 + 7.608 -13.505 2.092 + -1.464 1.382 -9.441 + +Total shielding tensor (ppm): + 27.131 2.188 -0.153 + 1.514 24.592 -0.693 + -0.005 -0.652 21.151 + + + Diagonalized sT*s matrix: + + sDSO 29.916 42.316 29.492 iso= 33.908 + sPSO -8.905 -18.580 -1.365 iso= -9.616 + --------------- --------------- --------------- + Total 21.011 23.737 28.127 iso= 24.292 + + Orientation: + X -0.0508128 -0.4777431 -0.8770289 + Y 0.2096750 0.8534884 -0.4770680 + Z 0.9764499 -0.2081322 0.0568026 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.423 5.842 -1.048 + 6.613 38.281 -4.884 + -0.685 -4.181 18.305 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.828 -7.559 1.701 + -7.445 -13.193 3.984 + 1.151 3.234 3.029 + +Total shielding tensor (ppm): + 26.595 -1.717 0.653 + -0.832 25.088 -0.900 + 0.466 -0.948 21.334 + + + Diagonalized sT*s matrix: + + sDSO 17.314 42.669 28.026 iso= 29.336 + sPSO 3.792 -18.228 -0.557 iso= -4.997 + --------------- --------------- --------------- + Total 21.106 24.442 27.469 iso= 24.339 + + Orientation: + X -0.0506132 0.5396479 -0.8403680 + Y 0.2103176 0.8283363 0.5192547 + Z 0.9763221 -0.1504631 -0.1554222 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.126 -5.776 1.382 + -5.324 38.394 -5.590 + 2.174 -6.199 12.159 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.766 3.828 -0.330 + 4.447 -6.775 2.013 + -1.381 2.564 3.808 + +Total shielding tensor (ppm): + 27.360 -1.948 1.052 + -0.877 31.618 -3.577 + 0.792 -3.635 15.968 + + + Diagonalized sT*s matrix: + + sDSO 10.889 28.755 42.035 iso= 27.226 + sPSO 4.258 -1.818 -9.172 iso= -2.244 + --------------- --------------- --------------- + Total 15.147 26.937 32.862 iso= 24.982 + + Orientation: + X -0.0498320 -0.9622615 0.2675249 + Y 0.2095238 -0.2719692 -0.9392191 + Z 0.9765329 0.0092496 0.2151695 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.811 6.370 -1.266 + 5.591 42.442 -1.851 + -1.164 -2.771 28.183 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.766 -3.720 1.123 + -0.595 -8.591 -1.079 + 0.509 -0.267 -8.617 + +Total shielding tensor (ppm): + 27.044 2.651 -0.143 + 4.996 33.851 -2.931 + -0.655 -3.038 19.566 + + + Diagonalized sT*s matrix: + + sDSO 27.857 26.568 45.010 iso= 33.145 + sPSO -8.907 -1.125 -8.941 iso= -6.325 + --------------- --------------- --------------- + Total 18.950 25.443 36.069 iso= 26.821 + + Orientation: + X -0.0504663 -0.9114040 -0.4084065 + Y 0.2086581 0.3902815 -0.8967397 + Z 0.9766857 -0.1304725 0.1704758 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.699 3.654 -1.202 + 3.545 38.360 1.581 + -1.183 1.236 42.708 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.714 -4.991 1.955 + -4.967 -15.106 -2.372 + 1.954 -2.021 -22.576 + +Total shielding tensor (ppm): + 28.985 -1.337 0.753 + -1.422 23.254 -0.792 + 0.771 -0.785 20.133 + + + Diagonalized sT*s matrix: + + sDSO 43.115 39.575 33.077 iso= 38.589 + sPSO -23.191 -16.518 -3.686 iso= -14.465 + --------------- --------------- --------------- + Total 19.924 23.056 29.391 iso= 24.124 + + Orientation: + X -0.0501092 0.2449862 -0.9682308 + Y 0.2104090 0.9502803 0.2295549 + Z 0.9763284 -0.1922216 -0.0991651 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 119.134 171.194 + 1 C 8.069 -123.045 + 2 O -99.243 -326.619 + 3 C 63.571 106.600 + 4 C 29.846 155.010 + 5 C 47.787 171.715 + 6 C 46.742 152.494 + 7 C 61.580 142.817 + 8 C 23.944 129.127 + 9 O 201.787 133.856 + 10 C 30.453 118.496 + 11 O 220.422 33.787 + 12 C 68.776 127.664 + 13 H 25.474 9.891 + 14 H 25.101 7.413 + 15 H 23.597 8.239 + 16 H 24.292 5.753 + 17 H 24.339 4.695 + 18 H 24.982 11.821 + 19 H 26.821 13.873 + 20 H 24.124 7.901 + + +NMR shielding tensor and spin rotation calculation done in 3.8 sec + +Maximum memory used throughout the entire PROP-calculation: 135.2 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 212.468 sec (= 3.541 min) +Startup calculation ... 6.185 sec (= 0.103 min) 2.9 % +SCF iterations ... 111.966 sec (= 1.866 min) 52.7 % +Property integrals ... 81.473 sec (= 1.358 min) 38.3 % +SCF Response ... 8.036 sec (= 0.134 min) 3.8 % +Property calculations ... 4.808 sec (= 0.080 min) 2.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 33 seconds 170 msec diff --git a/Vanilla/Caffeicacid/orca_opt.out b/Vanilla/Caffeicacid/orca_opt.out new file mode 100644 index 0000000..ec668d0 --- /dev/null +++ b/Vanilla/Caffeicacid/orca_opt.out @@ -0,0 +1,9497 @@ + + ***************** + * 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 Jul 16 11:54:22 2026 + * Host name: algochem-pc1 + * Process ID: 19234 + * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid + *********************************** + + + +*************************************** +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 .... 63 + +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 .... 93 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3873 0.565231 + 2. B(O 2,C 1) 1.2653 0.884630 + 3. B(C 3,C 1) 1.4379 0.524055 + 4. B(C 4,C 3) 1.3142 0.825496 + 5. B(C 5,C 4) 1.4557 0.490846 + 6. B(C 6,C 5) 1.3893 0.626409 + 7. B(C 7,C 6) 1.3813 0.645029 + 8. B(C 8,C 7) 1.3777 0.653713 + 9. B(O 9,C 8) 1.3990 0.541390 + 10. B(C 10,C 8) 1.3796 0.649222 + 11. B(O 11,C 10) 1.4015 0.536467 + 12. B(C 12,C 10) 1.3884 0.628558 + 13. B(C 12,C 5) 1.3745 0.661333 + 14. B(H 13,O 0) 1.0284 0.404442 + 15. B(H 14,C 3) 1.0805 0.372955 + 16. B(H 15,C 4) 1.0819 0.370986 + 17. B(H 16,C 6) 1.0935 0.355543 + 18. B(H 17,C 7) 1.0741 0.381797 + 19. B(H 18,O 9) 1.0064 0.438405 + 20. B(H 19,O 11) 1.0145 0.425650 + 21. B(H 20,C 12) 1.0773 0.377324 + 22. A(C 1,O 0,H 13) 119.4371 0.349075 + 23. A(O 0,C 1,O 2) 116.1976 0.449225 + 24. A(O 2,C 1,C 3) 121.4836 0.446049 + 25. A(O 0,C 1,C 3) 122.3188 0.411624 + 26. A(C 4,C 3,H 14) 119.8750 0.372819 + 27. A(C 1,C 3,C 4) 120.7649 0.443418 + 28. A(C 1,C 3,H 14) 119.3601 0.345080 + 29. A(C 3,C 4,C 5) 124.4469 0.438205 + 30. A(C 3,C 4,H 15) 116.8789 0.372479 + 31. A(C 5,C 4,H 15) 118.6741 0.341012 + 32. A(C 6,C 5,C 12) 116.2691 0.439960 + 33. A(C 4,C 5,C 6) 120.4114 0.417059 + 34. A(C 4,C 5,C 12) 123.3195 0.421112 + 35. A(C 5,C 6,C 7) 122.3856 0.437982 + 36. A(C 7,C 6,H 16) 119.4961 0.354517 + 37. A(C 5,C 6,H 16) 118.1183 0.352763 + 38. A(C 8,C 7,H 17) 119.8404 0.359651 + 39. A(C 6,C 7,H 17) 120.5783 0.358833 + 40. A(C 6,C 7,C 8) 119.5813 0.441369 + 41. A(O 9,C 8,C 10) 120.8667 0.424362 + 42. A(C 7,C 8,C 10) 119.7975 0.441886 + 43. A(C 7,C 8,O 9) 119.3358 0.424886 + 44. A(C 8,O 9,H 18) 120.9549 0.351294 + 45. A(C 8,C 10,C 12) 119.0458 0.438765 + 46. A(C 8,C 10,O 11) 119.6604 0.423669 + 47. A(O 11,C 10,C 12) 121.2939 0.421228 + 48. A(C 10,O 11,H 19) 117.4152 0.349009 + 49. A(C 10,C 12,H 20) 115.9532 0.356543 + 50. A(C 5,C 12,H 20) 121.1260 0.359639 + 51. A(C 5,C 12,C 10) 122.9208 0.440232 + 52. D(O 2,C 1,O 0,H 13) -15.7695 0.023170 + 53. D(C 3,C 1,O 0,H 13) 164.2303 0.023170 + 54. D(H 14,C 3,C 1,O 0) -179.9994 0.018736 + 55. D(C 4,C 3,C 1,O 0) -0.0001 0.018736 + 56. D(C 4,C 3,C 1,O 2) 179.9997 0.018736 + 57. D(H 14,C 3,C 1,O 2) 0.0004 0.018736 + 58. D(C 5,C 4,C 3,C 1) 179.9999 0.049583 + 59. D(H 15,C 4,C 3,H 14) -179.9990 0.049583 + 60. D(C 5,C 4,C 3,H 14) -0.0008 0.049583 + 61. D(H 15,C 4,C 3,C 1) 0.0017 0.049583 + 62. D(C 12,C 5,C 4,H 15) 179.9995 0.016406 + 63. D(C 6,C 5,C 4,H 15) -0.0010 0.016406 + 64. D(C 12,C 5,C 4,C 3) 0.0013 0.016406 + 65. D(C 6,C 5,C 4,C 3) -179.9992 0.016406 + 66. D(C 7,C 6,C 5,C 4) -179.9994 0.027187 + 67. D(H 16,C 6,C 5,C 12) -179.9990 0.027187 + 68. D(H 16,C 6,C 5,C 4) 0.0015 0.027187 + 69. D(C 7,C 6,C 5,C 12) 0.0001 0.027187 + 70. D(H 17,C 7,C 6,H 16) -0.0013 0.028938 + 71. D(C 8,C 7,C 6,H 16) 179.9989 0.028938 + 72. D(C 8,C 7,C 6,C 5) -0.0002 0.028938 + 73. D(H 17,C 7,C 6,C 5) 179.9996 0.028938 + 74. D(C 10,C 8,C 7,H 17) -179.9997 0.029778 + 75. D(C 10,C 8,C 7,C 6) 0.0001 0.029778 + 76. D(O 9,C 8,C 7,H 17) 0.0001 0.029778 + 77. D(O 9,C 8,C 7,C 6) 179.9998 0.029778 + 78. D(H 18,O 9,C 8,C 10) -7.5995 0.021169 + 79. D(H 18,O 9,C 8,C 7) 172.4007 0.021169 + 80. D(C 12,C 10,C 8,C 7) 0.0001 0.029342 + 81. D(O 11,C 10,C 8,O 9) 0.0005 0.029342 + 82. D(O 11,C 10,C 8,C 7) -179.9997 0.029342 + 83. D(C 12,C 10,C 8,O 9) -179.9996 0.029342 + 84. D(H 19,O 11,C 10,C 12) -76.7601 0.020770 + 85. D(H 19,O 11,C 10,C 8) 103.2397 0.020770 + 86. D(H 20,C 12,C 10,O 11) -0.0007 0.027385 + 87. D(H 20,C 12,C 10,C 8) 179.9995 0.027385 + 88. D(C 5,C 12,C 10,O 11) 179.9997 0.027385 + 89. D(C 5,C 12,C 10,C 8) -0.0002 0.027385 + 90. D(H 20,C 12,C 5,C 6) -179.9996 0.030528 + 91. D(H 20,C 12,C 5,C 4) -0.0001 0.030528 + 92. D(C 10,C 12,C 5,C 6) 0.0001 0.030528 + 93. D(C 10,C 12,C 5,C 4) 179.9995 0.030528 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 93 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.353831 0.622959 -0.389446 + C -3.701553 -0.584428 -0.186280 + O -4.440474 -1.602500 -0.049855 + C -2.268178 -0.684209 -0.132158 + C -1.514175 0.382533 -0.275659 + C -0.059087 0.373896 -0.234952 + C 0.656005 1.553966 -0.396902 + C 2.036427 1.592808 -0.365523 + C 2.745243 0.428184 -0.167419 + O 4.143174 0.473443 -0.136556 + C 2.071898 -0.764528 -0.002395 + O 2.795834 -1.947555 0.198951 + C 0.684035 -0.765839 -0.039745 + H -5.345309 0.622099 -0.662494 + H -1.810036 -1.649434 0.028537 + H -2.023491 1.323811 -0.434042 + H 0.094811 2.479161 -0.554209 + H 2.559965 2.521793 -0.494088 + H 4.681883 -0.337630 0.118147 + H 2.837161 -2.314830 1.143707 + H 0.209696 -1.723700 0.094573 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.227548 1.177222 -0.735946 + 1 C 6.0000 0 12.011 -6.994921 -1.104409 -0.352018 + 2 O 8.0000 0 15.999 -8.391280 -3.028286 -0.094212 + 3 C 6.0000 0 12.011 -4.286235 -1.292968 -0.249742 + 4 C 6.0000 0 12.011 -2.861376 0.722883 -0.520920 + 5 C 6.0000 0 12.011 -0.111658 0.706561 -0.443995 + 6 C 6.0000 0 12.011 1.239670 2.936570 -0.750036 + 7 C 6.0000 0 12.011 3.848289 3.009971 -0.690738 + 8 C 6.0000 0 12.011 5.187757 0.809150 -0.316376 + 9 O 8.0000 0 15.999 7.829464 0.894678 -0.258053 + 10 C 6.0000 0 12.011 3.915320 -1.444749 -0.004526 + 11 O 8.0000 0 15.999 5.283361 -3.680346 0.375963 + 12 C 6.0000 0 12.011 1.292639 -1.447226 -0.075107 + 13 H 1.0000 0 1.008 -10.101170 1.175597 -1.251932 + 14 H 1.0000 0 1.008 -3.420472 -3.116979 0.053927 + 15 H 1.0000 0 1.008 -3.823844 2.501640 -0.820221 + 16 H 1.0000 0 1.008 0.179167 4.684935 -1.047303 + 17 H 1.0000 0 1.008 4.837633 4.765498 -0.933691 + 18 H 1.0000 0 1.008 8.847477 -0.638028 0.223265 + 19 H 1.0000 0 1.008 5.361457 -4.374395 2.161293 + 20 H 1.0000 0 1.008 0.396268 -3.257321 0.178717 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.387273001471 0.00000000 0.00000000 + O 2 1 0 1.265340516245 116.19761985 0.00000000 + C 2 1 3 1.437862764477 122.31876019 179.99982114 + C 4 2 1 1.314173335437 120.76489114 0.00000000 + C 5 4 2 1.455682913743 124.44693927 179.99991638 + C 6 5 4 1.389298231433 120.41135340 180.00081003 + C 7 6 5 1.381324813608 122.38560636 180.00061674 + C 8 7 6 1.377684426147 119.58127381 0.00000000 + O 9 8 7 1.399003925159 119.33584582 179.99982279 + C 9 8 7 1.379560917301 119.79745423 0.00000000 + O 11 9 8 1.401490787177 119.66037131 180.00025944 + C 6 5 4 1.374529719562 123.31951793 0.00000000 + H 1 2 3 1.028389310713 119.43706288 344.23048861 + H 4 2 1 1.080451885006 119.36013766 180.00055663 + H 5 4 2 1.081892894805 116.87893499 0.00000000 + H 7 6 5 1.093466956936 118.11825330 0.00000000 + H 8 7 6 1.074073613350 120.57829853 179.99955382 + H 10 9 8 1.006439474692 120.95492835 172.40074130 + H 12 11 9 1.014476587256 117.41518537 103.23970708 + H 13 6 5 1.077281999927 121.12602700 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.621566045762 0.00000000 0.00000000 + O 2 1 0 2.391147041857 116.19761985 0.00000000 + C 2 1 3 2.717166843025 122.31876019 179.99982114 + C 4 2 1 2.483427696478 120.76489114 0.00000000 + C 5 4 2 2.750842044802 124.44693927 179.99991638 + C 6 5 4 2.625393175750 120.41135340 180.00081003 + C 7 6 5 2.610325599709 122.38560636 180.00061674 + C 8 7 6 2.603446264386 119.58127381 0.00000000 + O 9 8 7 2.643734278832 119.33584582 179.99982279 + C 9 8 7 2.606992318761 119.79745423 0.00000000 + O 11 9 8 2.648433766978 119.66037131 180.00025944 + C 6 5 4 2.597484732907 123.31951793 0.00000000 + H 1 2 3 1.943374156299 119.43706288 344.23048861 + H 4 2 1 2.041758163541 119.36013766 180.00055663 + H 5 4 2 2.044481277416 116.87893499 0.00000000 + H 7 6 5 2.066353085101 118.11825330 0.00000000 + H 8 7 6 2.029704976902 120.57829853 179.99955382 + H 10 9 8 1.901894977536 120.95492835 172.40074130 + H 12 11 9 1.917082919188 117.41518537 103.23970708 + H 13 6 5 2.035767948864 121.12602700 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4243 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10845 + la=0 lb=0: 1257 shell pairs + la=1 lb=0: 1544 shell pairs + la=1 lb=1: 497 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.81 + MB left = 4087.19 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 719.720722886514 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.801e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104007 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4953 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 719.7207228865 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 93.993803940 + EX = -80.984565718 + EC = -3.153314158 + EX+EC = -84.137879876 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -647.1019855260149143 0.00e+00 1.38e-02 2.29e-01 2.58e-01 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization + Will do a full diagonalization + 2 -647.2628569771097773 -1.61e-01 7.94e-03 9.78e-02 8.79e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.3150812903925271 -5.22e-02 3.03e-03 2.32e-02 2.90e-02 0.700 0.1 + 4 -647.3478078448692941 -3.27e-02 4.59e-03 3.54e-02 1.16e-02 0.000 0.1 + 5 -647.4220813431031729 -7.43e-02 1.29e-03 1.21e-02 7.75e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -647.4226777700000639 -5.96e-04 5.30e-04 3.80e-03 2.67e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -647.4227384347946099 -6.07e-05 4.51e-04 5.25e-03 8.14e-04 0.1 + 8 -647.4226780042272367 6.04e-05 3.09e-04 4.40e-03 2.54e-03 0.1 + 9 -647.4227517136698680 -7.37e-05 1.55e-04 2.13e-03 1.42e-04 0.1 + 10 -647.4227478214622806 3.89e-06 8.75e-05 1.05e-03 4.40e-04 0.1 + 11 -647.4227530876796664 -5.27e-06 5.66e-05 3.71e-04 1.03e-04 0.1 + 12 -647.4227526201557339 4.68e-07 3.24e-05 3.02e-04 1.20e-04 0.1 + 13 -647.4227532988049916 -6.79e-07 2.09e-05 1.41e-04 2.69e-05 0.1 + 14 -647.4227532637464719 3.51e-08 1.17e-05 8.13e-05 3.09e-05 0.1 + 15 -647.4227533306375335 -6.69e-08 4.87e-06 4.89e-05 6.21e-06 0.1 + 16 -647.4227533243072230 6.33e-09 3.15e-06 3.40e-05 1.18e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.42275333121097 Eh -17617.26876 eV + +Components: +Nuclear Repulsion : 719.72072288651361 Eh 19584.59653 eV +Electronic Energy : -1367.14347621772458 Eh -37201.86529 eV +One Electron Energy: -2311.43423899662776 Eh -62897.32328 eV +Two Electron Energy: 944.29076277890306 Eh 25695.45799 eV + +Virial components: +Potential Energy : -1289.26204760811470 Eh -35082.60388 eV +Kinetic Energy : 641.83929427690373 Eh 17465.33512 eV +Virial Ratio : 2.00869915429624 + +DFT components: +N(Alpha) : 46.999994047133 electrons +N(Beta) : 46.999994047133 electrons +N(Total) : 93.999988094265 electrons +E(X) : -82.147781938559 Eh +E(C) : -3.180911735230 Eh +E(XC) : -85.328693673790 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.3303e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3952e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1476e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6718e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1778e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4124e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.794377 -511.4210 + 1 2.0000 -18.792895 -511.3807 + 2 2.0000 -18.785722 -511.1855 + 3 2.0000 -18.720086 -509.3994 + 4 2.0000 -10.006527 -272.2915 + 5 2.0000 -9.968634 -271.2603 + 6 2.0000 -9.961819 -271.0749 + 7 2.0000 -9.914610 -269.7902 + 8 2.0000 -9.911322 -269.7008 + 9 2.0000 -9.909932 -269.6630 + 10 2.0000 -9.907766 -269.6040 + 11 2.0000 -9.906281 -269.5636 + 12 2.0000 -9.904211 -269.5073 + 13 2.0000 -0.958952 -26.0944 + 14 2.0000 -0.957316 -26.0499 + 15 2.0000 -0.932119 -25.3642 + 16 2.0000 -0.866814 -23.5872 + 17 2.0000 -0.796107 -21.6632 + 18 2.0000 -0.738801 -20.1038 + 19 2.0000 -0.682878 -18.5820 + 20 2.0000 -0.678597 -18.4656 + 21 2.0000 -0.596321 -16.2267 + 22 2.0000 -0.578094 -15.7307 + 23 2.0000 -0.550626 -14.9833 + 24 2.0000 -0.526640 -14.3306 + 25 2.0000 -0.516248 -14.0478 + 26 2.0000 -0.484823 -13.1927 + 27 2.0000 -0.459066 -12.4918 + 28 2.0000 -0.435621 -11.8538 + 29 2.0000 -0.426178 -11.5969 + 30 2.0000 -0.398590 -10.8462 + 31 2.0000 -0.390312 -10.6209 + 32 2.0000 -0.381841 -10.3904 + 33 2.0000 -0.372465 -10.1353 + 34 2.0000 -0.360909 -9.8208 + 35 2.0000 -0.346750 -9.4355 + 36 2.0000 -0.342137 -9.3100 + 37 2.0000 -0.329655 -8.9704 + 38 2.0000 -0.324604 -8.8329 + 39 2.0000 -0.306020 -8.3272 + 40 2.0000 -0.300581 -8.1792 + 41 2.0000 -0.269318 -7.3285 + 42 2.0000 -0.264981 -7.2105 + 43 2.0000 -0.247648 -6.7389 + 44 2.0000 -0.233015 -6.3407 + 45 2.0000 -0.202347 -5.5062 + 46 2.0000 -0.198353 -5.3975 + 47 0.0000 -0.092512 -2.5174 + 48 0.0000 -0.049370 -1.3434 + 49 0.0000 -0.012771 -0.3475 + 50 0.0000 -0.007294 -0.1985 + 51 0.0000 0.014870 0.4046 + 52 0.0000 0.031641 0.8610 + 53 0.0000 0.051066 1.3896 + 54 0.0000 0.053777 1.4633 + 55 0.0000 0.053997 1.4693 + 56 0.0000 0.097800 2.6613 + 57 0.0000 0.125848 3.4245 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.229711 + 1 C : 0.157838 + 2 O : -0.244155 + 3 C : -0.032470 + 4 C : 0.034200 + 5 C : 0.139320 + 6 C : -0.026555 + 7 C : -0.028358 + 8 C : 0.136481 + 9 O : -0.218653 + 10 C : 0.126067 + 11 O : -0.280243 + 12 C : -0.082092 + 13 H : 0.214258 + 14 H : 0.010931 + 15 H : -0.003704 + 16 H : -0.015816 + 17 H : -0.020812 + 18 H : 0.192438 + 19 H : 0.213312 + 20 H : -0.042276 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.701014 s : 3.701014 + pz : 1.741731 p : 4.519203 + px : 1.254540 + py : 1.522932 + dz2 : 0.001366 d : 0.009494 + dxz : 0.000597 + dyz : 0.001989 + dx2y2 : 0.003605 + dxy : 0.001937 + + 1 C s : 3.028474 s : 3.028474 + pz : 0.884472 p : 2.699096 + px : 0.980414 + py : 0.834210 + dz2 : 0.007369 d : 0.114592 + dxz : 0.012006 + dyz : 0.020915 + dx2y2 : 0.040019 + dxy : 0.034282 + + 2 O s : 3.768082 s : 3.768082 + pz : 1.383791 p : 4.461205 + px : 1.609691 + py : 1.467723 + dz2 : 0.001764 d : 0.014868 + dxz : 0.001652 + dyz : 0.003047 + dx2y2 : 0.003372 + dxy : 0.005033 + + 3 C s : 3.215497 s : 3.215497 + pz : 1.027925 p : 2.785749 + px : 0.880771 + py : 0.877053 + dz2 : 0.002355 d : 0.031224 + dxz : 0.003986 + dyz : 0.003851 + dx2y2 : 0.012129 + dxy : 0.008904 + + 4 C s : 3.241507 s : 3.241507 + pz : 0.919093 p : 2.689580 + px : 0.898572 + py : 0.871914 + dz2 : 0.002239 d : 0.034714 + dxz : 0.006543 + dyz : 0.003988 + dx2y2 : 0.011032 + dxy : 0.010912 + + 5 C s : 2.992076 s : 2.992076 + pz : 1.009415 p : 2.826473 + px : 0.882498 + py : 0.934560 + dz2 : 0.003100 d : 0.042131 + dxz : 0.006217 + dyz : 0.006708 + dx2y2 : 0.012997 + dxy : 0.013109 + + 6 C s : 3.245973 s : 3.245973 + pz : 0.978288 p : 2.746740 + px : 0.884615 + py : 0.883836 + dz2 : 0.002352 d : 0.033842 + dxz : 0.006442 + dyz : 0.003459 + dx2y2 : 0.009986 + dxy : 0.011604 + + 7 C s : 3.282850 s : 3.282850 + pz : 1.024653 p : 2.714016 + px : 0.847658 + py : 0.841705 + dz2 : 0.002470 d : 0.031492 + dxz : 0.005603 + dyz : 0.003545 + dx2y2 : 0.008023 + dxy : 0.011850 + + 8 C s : 2.995081 s : 2.995081 + pz : 0.996089 p : 2.799277 + px : 0.780302 + py : 1.022887 + dz2 : 0.005225 d : 0.069160 + dxz : 0.015630 + dyz : 0.007037 + dx2y2 : 0.021761 + dxy : 0.019507 + + 9 O s : 3.690338 s : 3.690338 + pz : 1.769110 p : 4.517856 + px : 1.252657 + py : 1.496089 + dz2 : 0.001542 d : 0.010459 + dxz : 0.001929 + dyz : 0.001049 + dx2y2 : 0.003377 + dxy : 0.002562 + + 10 C s : 2.963653 s : 2.963653 + pz : 1.073947 p : 2.842155 + px : 0.895467 + py : 0.872741 + dz2 : 0.005250 d : 0.068124 + dxz : 0.008649 + dyz : 0.010234 + dx2y2 : 0.021474 + dxy : 0.022516 + + 11 O s : 3.717817 s : 3.717817 + pz : 1.370154 p : 4.551296 + px : 1.734108 + py : 1.447034 + dz2 : 0.003760 d : 0.011130 + dxz : 0.000938 + dyz : 0.001805 + dx2y2 : 0.001833 + dxy : 0.002794 + + 12 C s : 3.371211 s : 3.371211 + pz : 0.986539 p : 2.678518 + px : 0.910387 + py : 0.781592 + dz2 : 0.002534 d : 0.032363 + dxz : 0.006414 + dyz : 0.003451 + dx2y2 : 0.010886 + dxy : 0.009079 + + 13 H s : 0.727102 s : 0.727102 + pz : 0.015438 p : 0.058640 + px : 0.032680 + py : 0.010522 + + 14 H s : 0.964839 s : 0.964839 + pz : 0.005292 p : 0.024230 + px : 0.005689 + py : 0.013250 + + 15 H s : 0.979663 s : 0.979663 + pz : 0.004646 p : 0.024040 + px : 0.006936 + py : 0.012458 + + 16 H s : 0.992872 s : 0.992872 + pz : 0.005198 p : 0.022944 + px : 0.006383 + py : 0.011363 + + 17 H s : 0.996943 s : 0.996943 + pz : 0.005458 p : 0.023868 + px : 0.006458 + py : 0.011952 + + 18 H s : 0.743858 s : 0.743858 + pz : 0.017128 p : 0.063704 + px : 0.018220 + py : 0.028356 + + 19 H s : 0.723873 s : 0.723873 + pz : 0.030784 p : 0.062816 + px : 0.015932 + py : 0.016100 + + 20 H s : 1.018270 s : 1.018270 + pz : 0.005364 p : 0.024006 + px : 0.006327 + py : 0.012315 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.097622 + 1 C : 0.074201 + 2 O : -0.210527 + 3 C : -0.066593 + 4 C : 0.024898 + 5 C : -0.053872 + 6 C : -0.007950 + 7 C : -0.043000 + 8 C : 0.042887 + 9 O : -0.075528 + 10 C : 0.001076 + 11 O : -0.111011 + 12 C : -0.022490 + 13 H : 0.133746 + 14 H : 0.040506 + 15 H : 0.034889 + 16 H : 0.032970 + 17 H : 0.037893 + 18 H : 0.112878 + 19 H : 0.123212 + 20 H : 0.029437 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.455713 s : 3.455713 + pz : 1.718760 p : 4.621726 + px : 1.336435 + py : 1.566531 + dz2 : 0.002813 d : 0.020183 + dxz : 0.001465 + dyz : 0.002759 + dx2y2 : 0.008578 + dxy : 0.004569 + + 1 C s : 2.864546 s : 2.864546 + pz : 0.867838 p : 2.807631 + px : 1.022375 + py : 0.917418 + dz2 : 0.016434 d : 0.253622 + dxz : 0.022629 + dyz : 0.040637 + dx2y2 : 0.091922 + dxy : 0.082000 + + 2 O s : 3.589955 s : 3.589955 + pz : 1.386198 p : 4.594432 + px : 1.653572 + py : 1.554662 + dz2 : 0.003825 d : 0.026140 + dxz : 0.002152 + dyz : 0.004057 + dx2y2 : 0.005387 + dxy : 0.010718 + + 3 C s : 2.860647 s : 2.860647 + pz : 1.009035 p : 3.114634 + px : 1.028378 + py : 1.077220 + dz2 : 0.007208 d : 0.091313 + dxz : 0.009037 + dyz : 0.007769 + dx2y2 : 0.038009 + dxy : 0.029290 + + 4 C s : 2.859000 s : 2.859000 + pz : 0.905704 p : 3.020993 + px : 1.034373 + py : 1.080916 + dz2 : 0.006240 d : 0.095109 + dxz : 0.013684 + dyz : 0.008616 + dx2y2 : 0.034009 + dxy : 0.032560 + + 5 C s : 2.831753 s : 2.831753 + pz : 0.995692 p : 3.106668 + px : 1.035891 + py : 1.075084 + dz2 : 0.008157 d : 0.115451 + dxz : 0.012471 + dyz : 0.015096 + dx2y2 : 0.039665 + dxy : 0.040062 + + 6 C s : 2.855703 s : 2.855703 + pz : 0.966995 p : 3.059872 + px : 1.052613 + py : 1.040265 + dz2 : 0.006047 d : 0.092374 + dxz : 0.014023 + dyz : 0.007058 + dx2y2 : 0.030402 + dxy : 0.034845 + + 7 C s : 2.851189 s : 2.851189 + pz : 1.008468 p : 3.102856 + px : 1.058480 + py : 1.035909 + dz2 : 0.006591 d : 0.088954 + dxz : 0.012431 + dyz : 0.007211 + dx2y2 : 0.027242 + dxy : 0.035480 + + 8 C s : 2.845619 s : 2.845619 + pz : 0.981693 p : 2.946981 + px : 0.865189 + py : 1.100099 + dz2 : 0.011887 d : 0.164513 + dxz : 0.030451 + dyz : 0.015299 + dx2y2 : 0.055484 + dxy : 0.051391 + + 9 O s : 3.437063 s : 3.437063 + pz : 1.750803 p : 4.617361 + px : 1.304084 + py : 1.562474 + dz2 : 0.002686 d : 0.021104 + dxz : 0.003399 + dyz : 0.001337 + dx2y2 : 0.007516 + dxy : 0.006166 + + 10 C s : 2.840545 s : 2.840545 + pz : 1.032876 p : 2.994056 + px : 1.040488 + py : 0.920691 + dz2 : 0.012204 d : 0.164323 + dxz : 0.017471 + dyz : 0.018278 + dx2y2 : 0.058068 + dxy : 0.058302 + + 11 O s : 3.449959 s : 3.449959 + pz : 1.435569 p : 4.639294 + px : 1.728814 + py : 1.474910 + dz2 : 0.008131 d : 0.021758 + dxz : 0.001123 + dyz : 0.003945 + dx2y2 : 0.003303 + dxy : 0.005256 + + 12 C s : 2.854360 s : 2.854360 + pz : 0.984303 p : 3.076722 + px : 1.045213 + py : 1.047205 + dz2 : 0.006817 d : 0.091409 + dxz : 0.014273 + dyz : 0.007131 + dx2y2 : 0.034089 + dxy : 0.029098 + + 13 H s : 0.717231 s : 0.717231 + pz : 0.039064 p : 0.149023 + px : 0.083545 + py : 0.026415 + + 14 H s : 0.887658 s : 0.887658 + pz : 0.016415 p : 0.071836 + px : 0.017537 + py : 0.037884 + + 15 H s : 0.893335 s : 0.893335 + pz : 0.013957 p : 0.071776 + px : 0.021221 + py : 0.036597 + + 16 H s : 0.899218 s : 0.899218 + pz : 0.015084 p : 0.067812 + px : 0.018928 + py : 0.033800 + + 17 H s : 0.889732 s : 0.889732 + pz : 0.016752 p : 0.072375 + px : 0.019513 + py : 0.036109 + + 18 H s : 0.726165 s : 0.726165 + pz : 0.044011 p : 0.160957 + px : 0.041451 + py : 0.075495 + + 19 H s : 0.719558 s : 0.719558 + pz : 0.082259 p : 0.157229 + px : 0.038179 + py : 0.036791 + + 20 H s : 0.897488 s : 0.897488 + pz : 0.016235 p : 0.073075 + px : 0.019347 + py : 0.037492 + + + + ***************************** + * 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 O 8.2297 8.0000 -0.2297 2.2084 2.2084 0.0000 + 1 C 5.8422 6.0000 0.1578 4.3182 4.3182 0.0000 + 2 O 8.2442 8.0000 -0.2442 2.2384 2.2384 0.0000 + 3 C 6.0325 6.0000 -0.0325 3.7381 3.7381 0.0000 + 4 C 5.9658 6.0000 0.0342 3.7705 3.7705 0.0000 + 5 C 5.8607 6.0000 0.1393 3.6900 3.6900 -0.0000 + 6 C 6.0266 6.0000 -0.0266 3.7715 3.7715 0.0000 + 7 C 6.0284 6.0000 -0.0284 3.7895 3.7895 0.0000 + 8 C 5.8635 6.0000 0.1365 3.9931 3.9931 0.0000 + 9 O 8.2187 8.0000 -0.2187 2.2591 2.2591 -0.0000 + 10 C 5.8739 6.0000 0.1261 3.8739 3.8739 0.0000 + 11 O 8.2802 8.0000 -0.2802 2.1523 2.1523 0.0000 + 12 C 6.0821 6.0000 -0.0821 3.7554 3.7554 0.0000 + 13 H 0.7857 1.0000 0.2143 1.0032 1.0032 0.0000 + 14 H 0.9891 1.0000 0.0109 1.0139 1.0139 0.0000 + 15 H 1.0037 1.0000 -0.0037 1.0213 1.0213 0.0000 + 16 H 1.0158 1.0000 -0.0158 0.9871 0.9871 -0.0000 + 17 H 1.0208 1.0000 -0.0208 0.9971 0.9971 0.0000 + 18 H 0.8076 1.0000 0.1924 1.0167 1.0167 0.0000 + 19 H 0.7867 1.0000 0.2133 0.9781 0.9781 -0.0000 + 20 H 1.0423 1.0000 -0.0423 1.0150 1.0150 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1981 B( 0-O , 13-H ) : 0.9049 B( 1-C , 2-O ) : 1.9891 +B( 1-C , 3-C ) : 1.0562 B( 3-C , 4-C ) : 1.6548 B( 3-C , 14-H ) : 0.9630 +B( 4-C , 5-C ) : 1.0651 B( 4-C , 15-H ) : 0.9764 B( 5-C , 6-C ) : 1.3104 +B( 5-C , 12-C ) : 1.2677 B( 6-C , 7-C ) : 1.3573 B( 6-C , 16-H ) : 0.9895 +B( 7-C , 8-C ) : 1.3267 B( 7-C , 17-H ) : 0.9988 B( 8-C , 9-O ) : 1.2373 +B( 8-C , 10-C ) : 1.2788 B( 9-O , 18-H ) : 0.9194 B( 10-C , 11-O ) : 1.1233 +B( 10-C , 12-C ) : 1.3561 B( 11-O , 19-H ) : 0.9341 B( 12-C , 20-H ) : 0.9857 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.098 sec +Sum of individual times .... 2.002 sec ( 95.4%) + +SCF preparation .... 0.384 sec ( 18.3%) +Fock matrix formation .... 1.424 sec ( 67.9%) + Startup .... 0.002 sec ( 0.1% of F) + Split-RI-J .... 0.547 sec ( 38.4% of F) + XC integration .... 0.902 sec ( 63.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.278 sec ( 30.8% of XC) + Density eval. .... 0.158 sec ( 17.6% of XC) + XC-Functional eval. .... 0.053 sec ( 5.8% of XC) + XC-Potential eval. .... 0.197 sec ( 21.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.019 sec ( 0.9%) +Total Energy calculation .... 0.012 sec ( 0.6%) +Population analysis .... 0.008 sec ( 0.4%) +Orbital Transformation .... 0.016 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.066 sec ( 3.1%) +SOSCF solution .... 0.073 sec ( 3.5%) +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.022881615 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.445634946130 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000254498 0.000124427 -0.000025357 + 2 C : -0.000288585 -0.000063118 0.000001206 + 3 O : -0.000204567 -0.000176987 0.000022665 + 4 C : -0.000275228 -0.000151002 0.000017418 + 5 C : -0.000205450 0.000091403 -0.000018523 + 6 C : -0.000069792 0.000109376 -0.000022007 + 7 C : -0.000000172 0.000370192 -0.000058225 + 8 C : 0.000178895 0.000343519 -0.000051357 + 9 C : 0.000283775 0.000059598 -0.000008961 + 10 O : 0.000416054 0.000072500 -0.000003317 + 11 C : 0.000250357 -0.000204423 0.000034063 + 12 O : 0.000167773 -0.000386485 0.000079359 + 13 C : 0.000028175 -0.000211069 0.000024491 + 14 H : -0.000055928 0.000014151 -0.000008414 + 15 H : -0.000074446 -0.000089119 0.000011287 + 16 H : -0.000075727 0.000063080 -0.000010888 + 17 H : -0.000012841 0.000139623 -0.000021755 + 18 H : 0.000058218 0.000114004 -0.000016316 + 19 H : 0.000079554 0.000003270 0.000002360 + 20 H : 0.000045023 -0.000085484 0.000035947 + 21 H : 0.000009409 -0.000137457 0.000016324 + +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 ... 0.0011831199 +RMS gradient ... 0.0001490591 +MAX gradient ... 0.0004160545 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.008774381 -0.019377098 0.010983339 + 2 C : 0.099307630 0.053636216 -0.001936894 + 3 O : -0.033854551 -0.028866319 0.005337063 + 4 C : 0.021790566 0.005941240 -0.002030678 + 5 C : -0.036612175 -0.026797947 0.003300929 + 6 C : 0.017272523 -0.013364884 0.003375997 + 7 C : 0.004657011 -0.021059617 0.003556260 + 8 C : 0.005910290 -0.008782373 0.003475942 + 9 C : -0.071285229 0.012139044 -0.005177212 + 10 O : 0.005149435 -0.006318132 -0.001506610 + 11 C : 0.006602491 0.039100671 -0.019614840 + 12 O : -0.006715902 0.003363577 -0.013623224 + 13 C : -0.013286065 0.025037399 -0.004634270 + 14 H : -0.041899543 0.021326292 -0.016343405 + 15 H : 0.005108693 0.014937987 -0.002452778 + 16 H : 0.002603527 -0.014700131 0.002450944 + 17 H : 0.001293275 -0.005620408 0.000816082 + 18 H : -0.010277968 -0.014349014 0.001666435 + 19 H : 0.035057215 -0.010315796 0.007253983 + 20 H : 0.010674713 -0.020777452 0.027321604 + 21 H : 0.007278444 0.014846746 -0.002218668 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000078930 0.0000361504 -0.0000213445 + +Norm of the Cartesian gradient ... 0.1833426374 +RMS gradient ... 0.0230990011 +MAX gradient ... 0.0993076298 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.640 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.040 sec ( 6.3%) +RI-J Coulomb gradient .... 0.155 sec ( 24.1%) +XC gradient .... 0.413 sec ( 64.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.445634946 Eh +Current gradient norm .... 0.183342637 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 .... 0.952102903 +Lowest eigenvalues of augmented Hessian: + -0.047944208 0.016406022 0.018743125 0.020117169 0.020838062 +Length of the computed step .... 0.321160453 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015406 + iter: 5 x= -0.033791 g= 2.868812 f(x)= 0.059793 + iter: 10 x= -0.071613 g= 0.458281 f(x)= 0.000000 +The output lambda is .... -0.071613 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0311085508 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0590777166 RMS(Int)= 1.7228783477 + Iter 5: RMS(Cart)= 0.0000001284 RMS(Int)= 0.0000001007 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0167410440 0.0001000000 NO + MAX gradient 0.0632523775 0.0003000000 NO + RMS step 0.0311085508 0.0020000000 NO + MAX step 0.1048001724 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0497 Max(Angles) 6.00 + Max(Dihed) 2.28 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3873 0.026307 -0.0219 1.3654 + 2. B(O 2,C 1) 1.2653 0.043571 -0.0241 1.2412 + 3. B(C 3,C 1) 1.4379 -0.012805 0.0114 1.4492 + 4. B(C 4,C 3) 1.3142 -0.063252 0.0373 1.3515 + 5. B(C 5,C 4) 1.4557 -0.007611 0.0072 1.4628 + 6. B(C 6,C 5) 1.3893 -0.029258 0.0222 1.4115 + 7. B(C 7,C 6) 1.3813 -0.015995 0.0118 1.3931 + 8. B(C 8,C 7) 1.3777 -0.025344 0.0184 1.3961 + 9. B(O 9,C 8) 1.3990 0.039764 -0.0343 1.3647 + 10. B(C 10,C 8) 1.3796 -0.033129 0.0243 1.4038 + 11. B(O 11,C 10) 1.4015 0.018712 -0.0163 1.3852 + 12. B(C 12,C 10) 1.3884 -0.008917 0.0068 1.3952 + 13. B(C 12,C 5) 1.3745 -0.038118 0.0276 1.4022 + 14. B(H 13,O 0) 1.0284 0.044717 -0.0497 0.9787 + 15. B(H 14,C 3) 1.0805 -0.011543 0.0137 1.0942 + 16. B(H 15,C 4) 1.0819 -0.014374 0.0172 1.0991 + 17. B(H 16,C 6) 1.0935 -0.005537 0.0069 1.1003 + 18. B(H 17,C 7) 1.0741 -0.017620 0.0206 1.0946 + 19. B(H 18,O 9) 1.0064 0.028914 -0.0300 0.9764 + 20. B(H 19,O 11) 1.0145 0.033401 -0.0355 0.9789 + 21. B(H 20,C 12) 1.0773 -0.016682 0.0197 1.0969 + 22. A(C 1,O 0,H 13) 119.44 0.041679 -5.68 113.76 + 23. A(O 0,C 1,O 2) 116.20 -0.032519 3.69 119.89 + 24. A(O 2,C 1,C 3) 121.48 -0.007874 0.98 122.47 + 25. A(O 0,C 1,C 3) 122.32 0.040394 -4.67 117.65 + 26. A(C 4,C 3,H 14) 119.87 -0.006000 0.89 120.76 + 27. A(C 1,C 3,C 4) 120.76 -0.010546 1.27 122.03 + 28. A(C 1,C 3,H 14) 119.36 0.016545 -2.16 117.20 + 29. A(C 3,C 4,C 5) 124.45 -0.011067 1.33 125.78 + 30. A(C 3,C 4,H 15) 116.88 0.000711 0.01 116.88 + 31. A(C 5,C 4,H 15) 118.67 0.010356 -1.33 117.34 + 32. A(C 6,C 5,C 12) 116.27 -0.005356 0.65 116.91 + 33. A(C 4,C 5,C 6) 120.41 0.004847 -0.58 119.83 + 34. A(C 4,C 5,C 12) 123.32 0.000509 -0.07 123.25 + 35. A(C 5,C 6,C 7) 122.39 0.002256 -0.26 122.13 + 36. A(C 7,C 6,H 16) 119.50 0.000739 -0.12 119.37 + 37. A(C 5,C 6,H 16) 118.12 -0.002996 0.38 118.50 + 38. A(C 8,C 7,H 17) 119.84 0.001526 -0.20 119.64 + 39. A(C 6,C 7,H 17) 120.58 -0.002420 0.32 120.90 + 40. A(C 6,C 7,C 8) 119.58 0.000894 -0.12 119.46 + 41. A(O 9,C 8,C 10) 120.87 -0.001366 0.17 121.04 + 42. A(C 7,C 8,C 10) 119.80 -0.001750 0.18 119.98 + 43. A(C 7,C 8,O 9) 119.34 0.003116 -0.35 118.99 + 44. A(C 8,O 9,H 18) 120.95 0.044321 -6.00 114.95 + 45. A(C 8,C 10,C 12) 119.05 -0.003732 0.43 119.48 + 46. A(C 8,C 10,O 11) 119.66 0.006349 -0.73 118.93 + 47. A(O 11,C 10,C 12) 121.29 -0.002617 0.30 121.60 + 48. A(C 10,O 11,H 19) 117.42 0.025048 -3.41 114.00 + 49. A(C 10,C 12,H 20) 115.95 -0.003764 0.43 116.38 + 50. A(C 5,C 12,H 20) 121.13 -0.003924 0.44 121.57 + 51. A(C 5,C 12,C 10) 122.92 0.007687 -0.87 122.05 + 52. D(O 2,C 1,O 0,H 13) -15.77 -0.003399 2.05 -13.72 + 53. D(C 3,C 1,O 0,H 13) 164.23 -0.003761 2.28 166.51 + 54. D(H 14,C 3,C 1,O 0) -180.00 0.000592 -0.37 -180.37 + 55. D(C 4,C 3,C 1,O 0) -0.00 0.000603 -0.38 -0.38 + 56. D(C 4,C 3,C 1,O 2) 180.00 0.000221 -0.14 179.86 + 57. D(H 14,C 3,C 1,O 2) 0.00 0.000211 -0.14 -0.14 + 58. D(C 5,C 4,C 3,C 1) 180.00 0.000097 -0.04 179.96 + 59. D(H 15,C 4,C 3,H 14) -180.00 0.000173 -0.08 -180.08 + 60. D(C 5,C 4,C 3,H 14) -0.00 0.000108 -0.05 -0.05 + 61. D(H 15,C 4,C 3,C 1) 0.00 0.000162 -0.08 -0.08 + 62. D(C 12,C 5,C 4,H 15) 180.00 0.000075 -0.05 179.95 + 63. D(C 6,C 5,C 4,H 15) -0.00 0.000039 -0.03 -0.03 + 64. D(C 12,C 5,C 4,C 3) 0.00 0.000141 -0.09 -0.09 + 65. D(C 6,C 5,C 4,C 3) -180.00 0.000105 -0.07 -180.07 + 66. D(C 7,C 6,C 5,C 4) -180.00 -0.000144 0.08 -179.91 + 67. D(H 16,C 6,C 5,C 12) -180.00 -0.000064 0.04 -179.96 + 68. D(H 16,C 6,C 5,C 4) 0.00 -0.000030 0.02 0.02 + 69. D(C 7,C 6,C 5,C 12) 0.00 -0.000178 0.10 0.10 + 70. D(H 17,C 7,C 6,H 16) -0.00 0.000064 -0.04 -0.04 + 71. D(C 8,C 7,C 6,H 16) 180.00 -0.000010 0.01 180.00 + 72. D(C 8,C 7,C 6,C 5) -0.00 0.000105 -0.06 -0.06 + 73. D(H 17,C 7,C 6,C 5) 180.00 0.000179 -0.11 179.89 + 74. D(C 10,C 8,C 7,H 17) -180.00 0.000017 -0.01 -180.01 + 75. D(C 10,C 8,C 7,C 6) 0.00 0.000091 -0.05 -0.05 + 76. D(O 9,C 8,C 7,H 17) 0.00 0.000680 -0.39 -0.39 + 77. D(O 9,C 8,C 7,C 6) 180.00 0.000753 -0.43 179.57 + 78. D(H 18,O 9,C 8,C 10) -7.60 -0.002109 1.32 -6.28 + 79. D(H 18,O 9,C 8,C 7) 172.40 -0.002779 1.70 174.10 + 80. D(C 12,C 10,C 8,C 7) 0.00 -0.000201 0.12 0.12 + 81. D(O 11,C 10,C 8,O 9) 0.00 0.000359 -0.21 -0.21 + 82. D(O 11,C 10,C 8,C 7) -180.00 0.001032 -0.60 -180.60 + 83. D(C 12,C 10,C 8,O 9) -180.00 -0.000874 0.50 -179.50 + 84. D(H 19,O 11,C 10,C 12) -76.76 -0.001414 0.90 -75.86 + 85. D(H 19,O 11,C 10,C 8) 103.24 -0.002675 1.63 104.87 + 86. D(H 20,C 12,C 10,O 11) -0.00 -0.000926 0.54 0.54 + 87. D(H 20,C 12,C 10,C 8) 180.00 0.000328 -0.19 179.81 + 88. D(C 5,C 12,C 10,O 11) 180.00 -0.001129 0.65 180.65 + 89. D(C 5,C 12,C 10,C 8) -0.00 0.000125 -0.07 -0.07 + 90. D(H 20,C 12,C 5,C 6) -180.00 -0.000151 0.09 -179.91 + 91. D(H 20,C 12,C 5,C 4) -0.00 -0.000186 0.11 0.11 + 92. D(C 10,C 12,C 5,C 6) 0.00 0.000062 -0.03 -0.03 + 93. D(C 10,C 12,C 5,C 4) 180.00 0.000027 -0.01 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.350 %) +Internal coordinates : 0.000 s ( 0.370 %) +B/P matrices and projection : 0.001 s (12.657 %) +Hessian update/contruction : 0.000 s ( 3.725 %) +Making the step : 0.001 s (18.852 %) +Converting the step to Cartesian: 0.000 s ( 1.338 %) +Storing new data : 0.000 s ( 0.432 %) +Checking convergence : 0.000 s ( 0.350 %) +Final printing : 0.003 s (61.906 %) +Total time : 0.005 s + +Time for energy+gradient : 5.587 s +Time for complete geometry iter : 6.214 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.300267 0.634811 -0.393212 + C -3.760602 -0.603516 -0.194061 + O -4.504310 -1.589083 -0.066759 + C -2.316200 -0.706092 -0.135132 + C -1.514509 0.372551 -0.277714 + C -0.052414 0.363441 -0.231789 + C 0.662899 1.568885 -0.398053 + C 2.054806 1.614966 -0.364654 + C 2.775954 0.437327 -0.159506 + O 4.139352 0.492090 -0.137374 + C 2.097609 -0.779698 0.012065 + O 2.835129 -1.936806 0.201706 + C 0.703124 -0.799858 -0.026921 + H -5.249523 0.617713 -0.630783 + H -1.891710 -1.700815 0.030969 + H -2.008323 1.340405 -0.443182 + H 0.095849 2.497850 -0.559901 + H 2.589350 2.560908 -0.497656 + H 4.581448 -0.345793 0.099136 + H 2.836518 -2.261266 1.125303 + H 0.225819 -1.778021 0.109709 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.126327 1.199620 -0.743064 + 1 C 6.0000 0 12.011 -7.106509 -1.140480 -0.366722 + 2 O 8.0000 0 15.999 -8.511912 -3.002931 -0.126156 + 3 C 6.0000 0 12.011 -4.376984 -1.334320 -0.255362 + 4 C 6.0000 0 12.011 -2.862006 0.704019 -0.524803 + 5 C 6.0000 0 12.011 -0.099049 0.686804 -0.438017 + 6 C 6.0000 0 12.011 1.252698 2.964764 -0.752212 + 7 C 6.0000 0 12.011 3.883020 3.051843 -0.689096 + 8 C 6.0000 0 12.011 5.245793 0.826428 -0.301423 + 9 O 8.0000 0 15.999 7.822242 0.929915 -0.259600 + 10 C 6.0000 0 12.011 3.963907 -1.473415 0.022799 + 11 O 8.0000 0 15.999 5.357617 -3.660032 0.381170 + 12 C 6.0000 0 12.011 1.328712 -1.511513 -0.050873 + 13 H 1.0000 0 1.008 -9.920161 1.167308 -1.192006 + 14 H 1.0000 0 1.008 -3.574814 -3.214075 0.058524 + 15 H 1.0000 0 1.008 -3.795180 2.532999 -0.837492 + 16 H 1.0000 0 1.008 0.181127 4.720253 -1.058060 + 17 H 1.0000 0 1.008 4.893162 4.839414 -0.940433 + 18 H 1.0000 0 1.008 8.657681 -0.653455 0.187340 + 19 H 1.0000 0 1.008 5.360242 -4.273173 2.126514 + 20 H 1.0000 0 1.008 0.426736 -3.359973 0.207321 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.365413295443 0.00000000 0.00000000 + O 2 1 0 1.241228713996 119.88523770 0.00000000 + C 2 1 3 1.449238609393 117.64825912 180.22988709 + C 4 2 1 1.351483966673 122.03478154 359.62091365 + C 5 4 2 1.462843763925 125.77523478 179.95725791 + C 6 5 4 1.411528982628 119.83401643 179.93427905 + C 7 6 5 1.393069589165 122.12490769 180.08540868 + C 8 7 6 1.396056331945 119.45564169 359.93718605 + O 9 8 7 1.364677083840 118.98688781 179.56966952 + C 9 8 7 1.403829358574 119.97683435 359.94926012 + O 11 9 8 1.385206709306 118.92309352 179.40487950 + C 11 9 8 1.395175740496 119.47759945 0.11815844 + H 1 2 3 0.978682021175 113.76061132 346.27966095 + H 4 2 1 1.094192164248 117.20470421 179.62738875 + H 5 4 2 1.099078683394 116.88419660 359.92295718 + H 7 6 5 1.100325897257 118.50045726 0.00000000 + H 8 7 6 1.094637951756 120.90348648 179.89459662 + H 10 9 8 0.976439467507 114.95032100 174.10192022 + H 12 11 9 0.978931605630 114.00316421 104.87231247 + H 13 11 9 1.096946090668 116.37929688 179.80884957 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.580257188002 0.00000000 0.00000000 + O 2 1 0 2.345582339012 119.88523770 0.00000000 + C 2 1 3 2.738664074458 117.64825912 180.22988709 + C 4 2 1 2.553934571397 122.03478154 359.62091365 + C 5 4 2 2.764374090533 125.77523478 179.95725791 + C 6 5 4 2.667403207260 119.83401643 179.93427905 + C 7 6 5 2.632520009016 122.12490769 180.08540868 + C 8 7 6 2.638164134903 119.45564169 359.93718605 + O 9 8 7 2.578865949696 118.98688781 179.56966952 + C 9 8 7 2.652853026463 119.97683435 359.94926012 + O 11 9 8 2.617661319458 118.92309352 179.40487950 + C 11 9 8 2.636500058228 119.47759945 0.11815844 + H 1 2 3 1.849440992213 113.76061132 346.27966095 + H 4 2 1 2.067723528310 117.20470421 179.62738875 + H 5 4 2 2.076957711245 116.88419660 359.92295718 + H 7 6 5 2.079314603877 118.50045726 0.00000000 + H 8 7 6 2.068565944616 120.90348648 179.89459662 + H 10 9 8 1.845203179941 114.95032100 174.10192022 + H 12 11 9 1.849912638480 114.00316421 104.87231247 + H 13 11 9 2.072927695038 116.37929688 179.80884957 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4234 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10839 + la=0 lb=0: 1257 shell pairs + la=1 lb=0: 1539 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 540 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.19 + MB left = 4086.81 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.539765501787 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.093e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104039 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4954 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4463538409353305 0.00e+00 2.71e-03 2.56e-02 2.41e-02 0.700 0.1 + 2 -647.4487915398952964 -2.44e-03 2.21e-03 2.13e-02 1.82e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.4504418919967748 -1.65e-03 1.52e-03 1.42e-02 1.30e-02 0.700 0.1 + 4 -647.4515623136550175 -1.12e-03 3.71e-03 3.64e-02 9.19e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4542298193786110 -2.67e-03 2.53e-04 2.27e-03 1.81e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -647.4542434390515382 -1.36e-05 2.44e-04 2.99e-03 4.21e-04 0.1 + 7 -647.4542150205110147 2.84e-05 1.88e-04 2.68e-03 1.20e-03 0.1 + 8 -647.4542478273298229 -3.28e-05 1.16e-04 1.35e-03 1.88e-04 0.1 + 9 -647.4542440608548759 3.77e-06 8.24e-05 9.07e-04 4.96e-04 0.1 + 10 -647.4542485558334874 -4.49e-06 4.69e-05 6.27e-04 8.09e-05 0.1 + 11 -647.4542477835208274 7.72e-07 3.36e-05 3.99e-04 1.75e-04 0.1 + 12 -647.4542487378358828 -9.54e-07 9.61e-06 9.72e-05 1.50e-05 0.1 + 13 -647.4542487063503131 3.15e-08 6.41e-06 7.30e-05 2.80e-05 0.1 + 14 -647.4542487436946203 -3.73e-08 3.09e-06 2.59e-05 5.85e-06 0.1 + 15 -647.4542487412207947 2.47e-09 2.16e-06 1.75e-05 1.44e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.45424874443086 Eh -17618.12580 eV + +Components: +Nuclear Repulsion : 717.53976550178652 Eh 19525.24966 eV +Electronic Energy : -1364.99401424621738 Eh -37143.37546 eV +One Electron Energy: -2306.86298990755995 Eh -62772.93327 eV +Two Electron Energy: 941.86897566134269 Eh 25629.55781 eV + +Virial components: +Potential Energy : -1289.18413824911067 Eh -35080.48386 eV +Kinetic Energy : 641.72988950467982 Eh 17462.35806 eV +Virial Ratio : 2.00892020043537 + +DFT components: +N(Alpha) : 47.000007339540 electrons +N(Beta) : 47.000007339540 electrons +N(Total) : 94.000014679079 electrons +E(X) : -82.130450616879 Eh +E(C) : -3.180523032946 Eh +E(XC) : -85.310973649824 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4738e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7465e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1589e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8148e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4372e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6679e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022719743 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.476968487370 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000236724 0.000129154 -0.000022841 + 2 C : -0.000281117 -0.000062200 -0.000000003 + 3 O : -0.000203343 -0.000169845 0.000020326 + 4 C : -0.000279263 -0.000148767 0.000015718 + 5 C : -0.000202678 0.000092278 -0.000019657 + 6 C : -0.000073333 0.000108579 -0.000021936 + 7 C : -0.000011730 0.000377997 -0.000059961 + 8 C : 0.000178497 0.000350192 -0.000052021 + 9 C : 0.000286887 0.000059380 -0.000007455 + 10 O : 0.000411556 0.000076682 -0.000005076 + 11 C : 0.000247414 -0.000211381 0.000037479 + 12 O : 0.000169289 -0.000378106 0.000071918 + 13 C : 0.000027933 -0.000232059 0.000029865 + 14 H : -0.000063872 0.000009211 -0.000009275 + 15 H : -0.000072221 -0.000090900 0.000011396 + 16 H : -0.000073216 0.000063226 -0.000011294 + 17 H : -0.000013578 0.000137641 -0.000021778 + 18 H : 0.000056076 0.000112344 -0.000016198 + 19 H : 0.000078721 -0.000001157 0.000003129 + 20 H : 0.000045280 -0.000084623 0.000040749 + 21 H : 0.000009421 -0.000137647 0.000016914 + +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 ... 0.0011826767 +RMS gradient ... 0.0001490033 +MAX gradient ... 0.0004115563 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.020494218 -0.015990525 0.004231879 + 2 C : 0.047493951 0.030004839 -0.002482456 + 3 O : -0.013633398 -0.012815155 0.003685753 + 4 C : -0.004343740 -0.009926741 -0.000172903 + 5 C : -0.012156960 -0.002931678 0.000284336 + 6 C : 0.006510542 -0.007111255 0.001525159 + 7 C : 0.003130714 -0.006470136 0.001236361 + 8 C : 0.005758501 -0.004195832 0.002357999 + 9 C : -0.030651161 0.005500592 -0.001408586 + 10 O : 0.002202887 -0.014619566 0.000896583 + 11 C : 0.010560836 0.012453031 -0.010081739 + 12 O : -0.009891512 -0.000620524 0.004504108 + 13 C : -0.004809381 0.011563975 -0.002481923 + 14 H : -0.002324028 0.013124704 -0.005756380 + 15 H : 0.004511799 0.004623107 -0.000800751 + 16 H : -0.001044306 -0.003010189 0.000522348 + 17 H : -0.000149535 -0.000834275 0.000082889 + 18 H : -0.002833370 -0.001624365 -0.000009252 + 19 H : 0.013267103 0.007009286 0.001599847 + 20 H : 0.006866808 -0.005932778 0.002391424 + 21 H : 0.002028468 0.001803486 -0.000124695 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000174139 0.0000269606 -0.0001835764 + +Norm of the Cartesian gradient ... 0.0844818292 +RMS gradient ... 0.0106437100 +MAX gradient ... 0.0474939511 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.645 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.040 sec ( 6.1%) +RI-J Coulomb gradient .... 0.167 sec ( 25.8%) +XC gradient .... 0.406 sec ( 63.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.476968487 Eh +Current gradient norm .... 0.084481829 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 .... 0.952916436 +Lowest eigenvalues of augmented Hessian: + -0.015111681 0.016405893 0.018743896 0.020117345 0.020902940 +Length of the computed step .... 0.318215753 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015406 + iter: 5 x= -0.013424 g= 7.512534 f(x)= 0.058471 + iter: 10 x= -0.019050 g= 2.494241 f(x)= 0.000000 +The output lambda is .... -0.019050 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0311085508 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0499436162 RMS(Int)= 0.6521075141 + Iter 5: RMS(Cart)= 0.0000006192 RMS(Int)= 0.0000004825 +done +Storing new coordinates .... done +The predicted energy change is .... -0.008225282 +Previously predicted energy change .... -0.026057059 +Actually observed energy change .... -0.031333541 +Ratio of predicted to observed change .... 1.202497240 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0313335412 0.0000050000 NO + RMS gradient 0.0065066818 0.0001000000 NO + MAX gradient 0.0272761746 0.0003000000 NO + RMS step 0.0311085508 0.0020000000 NO + MAX step 0.1126462286 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0233 Max(Angles) 6.45 + Max(Dihed) 5.88 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3654 0.006638 -0.0101 1.3553 + 2. B(O 2,C 1) 1.2412 0.018723 -0.0183 1.2229 + 3. B(C 3,C 1) 1.4492 -0.009980 0.0152 1.4645 + 4. B(C 4,C 3) 1.3515 -0.013979 0.0158 1.3673 + 5. B(C 5,C 4) 1.4628 0.002024 -0.0029 1.4599 + 6. B(C 6,C 5) 1.4115 -0.006891 0.0097 1.4212 + 7. B(C 7,C 6) 1.3931 -0.003867 0.0053 1.3983 + 8. B(C 8,C 7) 1.3961 -0.008714 0.0114 1.4075 + 9. B(O 9,C 8) 1.3647 0.015191 -0.0233 1.3414 + 10. B(C 10,C 8) 1.4038 -0.011294 0.0149 1.4188 + 11. B(O 11,C 10) 1.3852 0.004807 -0.0076 1.3776 + 12. B(C 12,C 10) 1.3952 -0.000872 0.0015 1.3967 + 13. B(C 12,C 5) 1.4022 -0.011762 0.0154 1.4176 + 14. B(H 13,O 0) 0.9787 0.003423 -0.0075 0.9712 + 15. B(H 14,C 3) 1.0942 -0.002573 0.0054 1.0996 + 16. B(H 15,C 4) 1.0991 -0.002261 0.0049 1.1039 + 17. B(H 16,C 6) 1.1003 -0.000639 0.0014 1.1017 + 18. B(H 17,C 7) 1.0946 -0.002786 0.0059 1.1005 + 19. B(H 18,O 9) 0.9764 0.000378 -0.0015 0.9750 + 20. B(H 19,O 11) 0.9789 0.004232 -0.0085 0.9704 + 21. B(H 20,C 12) 1.0969 -0.002507 0.0053 1.1023 + 22. A(C 1,O 0,H 13) 113.76 0.024815 -5.90 107.86 + 23. A(O 0,C 1,O 2) 119.89 -0.012964 2.60 122.49 + 24. A(O 2,C 1,C 3) 122.47 -0.006054 1.25 123.71 + 25. A(O 0,C 1,C 3) 117.65 0.019018 -3.85 113.80 + 26. A(C 4,C 3,H 14) 120.76 -0.002890 0.77 121.53 + 27. A(C 1,C 3,C 4) 122.03 -0.006575 1.37 123.41 + 28. A(C 1,C 3,H 14) 117.20 0.009465 -2.15 115.06 + 29. A(C 3,C 4,C 5) 125.78 -0.005303 1.11 126.89 + 30. A(C 3,C 4,H 15) 116.88 0.000258 0.02 116.91 + 31. A(C 5,C 4,H 15) 117.34 0.005045 -1.14 116.20 + 32. A(C 6,C 5,C 12) 116.91 -0.003187 0.63 117.55 + 33. A(C 4,C 5,C 6) 119.83 0.002505 -0.50 119.33 + 34. A(C 4,C 5,C 12) 123.25 0.000682 -0.13 123.12 + 35. A(C 5,C 6,C 7) 122.12 0.001201 -0.26 121.87 + 36. A(C 7,C 6,H 16) 119.37 -0.000016 -0.01 119.36 + 37. A(C 5,C 6,H 16) 118.50 -0.001184 0.27 118.77 + 38. A(C 8,C 7,H 17) 119.64 0.001983 -0.45 119.19 + 39. A(C 6,C 7,H 17) 120.90 -0.001525 0.36 121.27 + 40. A(C 6,C 7,C 8) 119.46 -0.000458 0.09 119.54 + 41. A(O 9,C 8,C 10) 121.04 0.002110 -0.42 120.62 + 42. A(C 7,C 8,C 10) 119.98 0.001297 -0.23 119.74 + 43. A(C 7,C 8,O 9) 118.99 -0.003404 0.65 119.64 + 44. A(C 8,O 9,H 18) 114.95 0.027276 -6.45 108.50 + 45. A(C 8,C 10,C 12) 119.48 -0.002645 0.54 120.02 + 46. A(C 8,C 10,O 11) 118.92 0.006901 -1.38 117.54 + 47. A(O 11,C 10,C 12) 121.60 -0.004248 0.84 122.44 + 48. A(C 10,O 11,H 19) 114.00 0.014616 -3.48 110.52 + 49. A(C 10,C 12,H 20) 116.38 -0.002981 0.64 117.02 + 50. A(C 5,C 12,H 20) 121.57 -0.000813 0.13 121.70 + 51. A(C 5,C 12,C 10) 122.05 0.003794 -0.77 121.28 + 52. D(O 2,C 1,O 0,H 13) -13.72 -0.003658 5.88 -7.84 + 53. D(C 3,C 1,O 0,H 13) 166.51 -0.003719 5.79 172.30 + 54. D(H 14,C 3,C 1,O 0) 179.63 0.000337 -0.44 179.19 + 55. D(C 4,C 3,C 1,O 0) -0.38 0.000355 -0.47 -0.85 + 56. D(C 4,C 3,C 1,O 2) 179.86 0.000307 -0.56 179.29 + 57. D(H 14,C 3,C 1,O 2) -0.14 0.000289 -0.54 -0.67 + 58. D(C 5,C 4,C 3,C 1) 179.96 0.000068 -0.06 179.90 + 59. D(H 15,C 4,C 3,H 14) 179.92 0.000126 -0.13 179.79 + 60. D(C 5,C 4,C 3,H 14) -0.05 0.000088 -0.09 -0.14 + 61. D(H 15,C 4,C 3,C 1) -0.08 0.000106 -0.10 -0.18 + 62. D(C 12,C 5,C 4,H 15) 179.95 0.000027 -0.03 179.92 + 63. D(C 6,C 5,C 4,H 15) -0.03 0.000046 -0.08 -0.11 + 64. D(C 12,C 5,C 4,C 3) -0.09 0.000063 -0.07 -0.16 + 65. D(C 6,C 5,C 4,C 3) 179.93 0.000083 -0.12 179.81 + 66. D(C 7,C 6,C 5,C 4) -179.91 -0.000133 0.19 -179.73 + 67. D(H 16,C 6,C 5,C 12) -179.96 -0.000012 -0.00 -179.97 + 68. D(H 16,C 6,C 5,C 4) 0.02 -0.000030 0.04 0.06 + 69. D(C 7,C 6,C 5,C 12) 0.10 -0.000115 0.14 0.25 + 70. D(H 17,C 7,C 6,H 16) -0.04 0.000033 -0.04 -0.08 + 71. D(C 8,C 7,C 6,H 16) -180.00 -0.000000 0.00 -179.99 + 72. D(C 8,C 7,C 6,C 5) -0.06 0.000103 -0.14 -0.21 + 73. D(H 17,C 7,C 6,C 5) 179.89 0.000136 -0.18 179.71 + 74. D(C 10,C 8,C 7,H 17) 179.99 0.000048 -0.08 179.91 + 75. D(C 10,C 8,C 7,C 6) -0.05 0.000079 -0.12 -0.17 + 76. D(O 9,C 8,C 7,H 17) -0.39 0.000445 -0.54 -0.92 + 77. D(O 9,C 8,C 7,C 6) 179.57 0.000476 -0.58 178.99 + 78. D(H 18,O 9,C 8,C 10) -6.28 -0.002322 3.92 -2.36 + 79. D(H 18,O 9,C 8,C 7) 174.10 -0.002720 4.38 178.48 + 80. D(C 12,C 10,C 8,C 7) 0.12 -0.000253 0.38 0.50 + 81. D(O 11,C 10,C 8,O 9) -0.21 0.000027 0.05 -0.16 + 82. D(O 11,C 10,C 8,C 7) 179.40 0.000412 -0.42 178.99 + 83. D(C 12,C 10,C 8,O 9) -179.49 -0.000638 0.84 -178.65 + 84. D(H 19,O 11,C 10,C 12) -75.86 -0.002004 3.62 -72.23 + 85. D(H 19,O 11,C 10,C 8) 104.87 -0.002698 4.44 109.31 + 86. D(H 20,C 12,C 10,O 11) 0.54 -0.000440 0.37 0.91 + 87. D(H 20,C 12,C 10,C 8) 179.81 0.000326 -0.44 179.37 + 88. D(C 5,C 12,C 10,O 11) -179.34 -0.000520 0.42 -178.92 + 89. D(C 5,C 12,C 10,C 8) -0.08 0.000246 -0.39 -0.47 + 90. D(H 20,C 12,C 5,C 6) -179.91 -0.000144 0.18 -179.73 + 91. D(H 20,C 12,C 5,C 4) 0.11 -0.000126 0.14 0.24 + 92. D(C 10,C 12,C 5,C 6) -0.03 -0.000062 0.13 0.10 + 93. D(C 10,C 12,C 5,C 4) 179.99 -0.000044 0.08 180.07 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.245 %) +Internal coordinates : 0.000 s ( 0.306 %) +B/P matrices and projection : 0.001 s (12.513 %) +Hessian update/contruction : 0.000 s ( 4.055 %) +Making the step : 0.001 s (19.075 %) +Converting the step to Cartesian: 0.000 s ( 1.304 %) +Storing new data : 0.000 s ( 0.346 %) +Checking convergence : 0.000 s ( 0.387 %) +Final printing : 0.003 s (61.749 %) +Total time : 0.005 s + +Time for energy+gradient : 5.289 s +Time for complete geometry iter : 5.958 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.251204 0.643088 -0.404866 + C -3.792851 -0.617639 -0.211794 + O -4.540820 -1.578820 -0.101606 + C -2.332896 -0.711994 -0.145955 + C -1.501908 0.364963 -0.283882 + C -0.043027 0.358793 -0.229661 + C 0.665065 1.579403 -0.398603 + C 2.061848 1.633686 -0.362016 + C 2.796864 0.452595 -0.148166 + O 4.137383 0.499172 -0.132781 + C 2.114588 -0.778349 0.031364 + O 2.879201 -1.909179 0.216517 + C 0.719212 -0.816977 -0.014858 + H -5.208993 0.591654 -0.557354 + H -1.938816 -1.724371 0.024332 + H -1.979161 1.345454 -0.455782 + H 0.092583 2.505690 -0.566249 + H 2.600331 2.583689 -0.498684 + H 4.475917 -0.396605 0.050458 + H 2.805847 -2.223404 1.131727 + H 0.240834 -1.800847 0.120050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.033611 1.215260 -0.765085 + 1 C 6.0000 0 12.011 -7.167449 -1.167169 -0.400232 + 2 O 8.0000 0 15.999 -8.580906 -2.983537 -0.192008 + 3 C 6.0000 0 12.011 -4.408534 -1.345474 -0.275815 + 4 C 6.0000 0 12.011 -2.838194 0.689681 -0.536460 + 5 C 6.0000 0 12.011 -0.081309 0.678020 -0.433996 + 6 C 6.0000 0 12.011 1.256792 2.984638 -0.753251 + 7 C 6.0000 0 12.011 3.896329 3.087220 -0.684111 + 8 C 6.0000 0 12.011 5.285307 0.855280 -0.279993 + 9 O 8.0000 0 15.999 7.818520 0.943297 -0.250921 + 10 C 6.0000 0 12.011 3.995991 -1.470867 0.059270 + 11 O 8.0000 0 15.999 5.440901 -3.607825 0.409158 + 12 C 6.0000 0 12.011 1.359113 -1.543862 -0.028078 + 13 H 1.0000 0 1.008 -9.843570 1.118064 -1.053247 + 14 H 1.0000 0 1.008 -3.663831 -3.258589 0.045981 + 15 H 1.0000 0 1.008 -3.740073 2.542539 -0.861303 + 16 H 1.0000 0 1.008 0.174957 4.735067 -1.070055 + 17 H 1.0000 0 1.008 4.913914 4.882465 -0.942376 + 18 H 1.0000 0 1.008 8.458257 -0.749475 0.095352 + 19 H 1.0000 0 1.008 5.302282 -4.201625 2.138654 + 20 H 1.0000 0 1.008 0.455110 -3.403108 0.226861 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355285331949 0.00000000 0.00000000 + O 2 1 0 1.222892700787 122.48865241 0.00000000 + C 2 1 3 1.464481272962 113.79651083 180.14003070 + C 4 2 1 1.367260977270 123.40908052 359.15206138 + C 5 4 2 1.459901439167 126.88959745 179.89820145 + C 6 5 4 1.421205259287 119.33008074 179.81349044 + C 7 6 5 1.398316160995 121.86491024 180.27238680 + C 8 7 6 1.407464722944 119.54142335 359.79194727 + O 9 8 7 1.341415835191 119.63561684 179.00015504 + C 9 8 7 1.418786601408 119.74589120 359.83265956 + O 11 9 8 1.377566634917 117.53553909 179.00873701 + C 11 9 8 1.396675539037 120.01634160 0.50180724 + H 1 2 3 0.971214917868 107.85596288 352.15886873 + H 4 2 1 1.099638181730 115.05845141 179.18529829 + H 5 4 2 1.103939210952 116.90730492 359.82428197 + H 7 6 5 1.101747968661 118.76880973 0.06206858 + H 8 7 6 1.100521357075 121.26674310 179.71299584 + H 10 9 8 0.974985838874 108.49616611 178.48160076 + H 12 11 9 0.970426624910 110.52448234 109.30454888 + H 13 11 9 1.102291660263 117.01450503 179.36080361 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561118110704 0.00000000 0.00000000 + O 2 1 0 2.310932295659 122.48865241 0.00000000 + C 2 1 3 2.767468534154 113.79651083 180.14003070 + C 4 2 1 2.583748800637 123.40908052 359.15206138 + C 5 4 2 2.758813902542 126.88959745 179.89820145 + C 6 5 4 2.685688720141 119.33008074 179.81349044 + C 7 6 5 2.642434592917 121.86491024 180.27238680 + C 8 7 6 2.659722869519 119.54142335 359.79194727 + O 9 8 7 2.534908560216 119.63561684 179.00015504 + C 9 8 7 2.681118119138 119.74589120 359.83265956 + O 11 9 8 2.603223671221 117.53553909 179.00873701 + C 11 9 8 2.639334266727 120.01634160 0.50180724 + H 1 2 3 1.835330211950 107.85596288 352.15886873 + H 4 2 1 2.078015009873 115.05845141 179.18529829 + H 5 4 2 2.086142777196 116.90730492 359.82428197 + H 7 6 5 2.082001929374 118.76880973 0.06206858 + H 8 7 6 2.079683969404 121.26674310 179.71299584 + H 10 9 8 1.842456219924 108.49616611 178.48160076 + H 12 11 9 1.833840554145 110.52448234 109.30454888 + H 13 11 9 2.083029357603 117.01450503 179.36080361 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4227 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10836 + la=0 lb=0: 1256 shell pairs + la=1 lb=0: 1537 shell pairs + la=1 lb=1: 493 shell pairs + la=2 lb=0: 540 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.164566131504 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.279e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104077 +Total number of batches ... 1638 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4956 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4561017271844321 0.00e+00 1.65e-03 1.48e-02 2.50e-02 0.700 0.1 + 2 -647.4582035348832960 -2.10e-03 1.41e-03 1.15e-02 1.85e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -647.4597113349600477 -1.51e-03 9.98e-04 7.96e-03 1.30e-02 0.700 0.1 + 4 -647.4607419539152033 -1.03e-03 2.43e-03 2.02e-02 8.92e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4632125998139145 -2.47e-03 1.64e-04 1.97e-03 1.15e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -647.4632156806987950 -3.08e-06 2.00e-04 2.46e-03 3.62e-04 0.1 + 7 -647.4631976192683851 1.81e-05 1.54e-04 2.25e-03 1.02e-03 0.1 + 8 -647.4632188675598172 -2.12e-05 1.12e-04 1.19e-03 1.42e-04 0.2 + 9 -647.4632155947433603 3.27e-06 7.84e-05 7.55e-04 3.50e-04 0.2 + 10 -647.4632196827992630 -4.09e-06 3.43e-05 5.50e-04 7.07e-05 0.2 + 11 -647.4632191954369773 4.87e-07 2.49e-05 3.93e-04 1.54e-04 0.2 + 12 -647.4632197754308436 -5.80e-07 1.00e-05 1.15e-04 1.40e-05 0.2 + 13 -647.4632197458579412 2.96e-08 6.71e-06 7.67e-05 2.69e-05 0.1 + 14 -647.4632197830173936 -3.72e-08 1.73e-06 1.62e-05 2.76e-06 0.1 + 15 -647.4632197834366707 -4.19e-10 1.25e-06 9.90e-06 6.74e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46321978236574 Eh -17618.36991 eV + +Components: +Nuclear Repulsion : 717.16456613150422 Eh 19515.03997 eV +Electronic Energy : -1364.62778591386996 Eh -37133.40988 eV +One Electron Energy: -2305.93201975228885 Eh -62747.60028 eV +Two Electron Energy: 941.30423383841901 Eh 25614.19040 eV + +Virial components: +Potential Energy : -1289.19439800365717 Eh -35080.76304 eV +Kinetic Energy : 641.73117822129143 Eh 17462.39313 eV +Virial Ratio : 2.00893215376719 + +DFT components: +N(Alpha) : 46.999993179542 electrons +N(Beta) : 46.999993179542 electrons +N(Total) : 93.999986359083 electrons +E(X) : -82.123005506753 Eh +E(C) : -3.181070076079 Eh +E(XC) : -85.304075582831 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.1928e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.9028e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2513e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1470e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.7369e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7792e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022667102 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.485886884331 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000232303 0.000130845 -0.000024042 + 2 C : -0.000278052 -0.000061551 -0.000001106 + 3 O : -0.000203593 -0.000165031 0.000016995 + 4 C : -0.000281618 -0.000146806 0.000013055 + 5 C : -0.000201237 0.000091382 -0.000021277 + 6 C : -0.000075858 0.000106944 -0.000021889 + 7 C : -0.000019266 0.000381268 -0.000061107 + 8 C : 0.000178034 0.000355414 -0.000052426 + 9 C : 0.000289981 0.000059894 -0.000005820 + 10 O : 0.000408050 0.000069792 -0.000005551 + 11 C : 0.000248250 -0.000213257 0.000041439 + 12 O : 0.000175590 -0.000369021 0.000071445 + 13 C : 0.000026010 -0.000242785 0.000034137 + 14 H : -0.000062030 0.000005237 -0.000006069 + 15 H : -0.000071401 -0.000091806 0.000010968 + 16 H : -0.000071879 0.000063254 -0.000012080 + 17 H : -0.000014148 0.000136663 -0.000022069 + 18 H : 0.000055040 0.000112132 -0.000016281 + 19 H : 0.000076675 -0.000000855 0.000002058 + 20 H : 0.000045507 -0.000083842 0.000042214 + 21 H : 0.000008250 -0.000137868 0.000017405 + +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 ... 0.0011828206 +RMS gradient ... 0.0001490214 +MAX gradient ... 0.0004080499 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.007402371 -0.011180179 0.003268347 + 2 C : 0.002857684 0.009019357 -0.001891153 + 3 O : 0.002484216 0.000954541 0.001330341 + 4 C : -0.009486585 -0.008472634 -0.000098858 + 5 C : 0.001068130 0.005479708 -0.000692834 + 6 C : -0.000215220 -0.002632389 0.000207263 + 7 C : 0.000474253 0.001181900 -0.000175804 + 8 C : 0.004315140 0.001131727 0.000791039 + 9 C : 0.001035691 -0.001255895 0.002133138 + 10 O : -0.008055007 -0.007274149 -0.000774380 + 11 C : 0.011610932 -0.003278708 -0.002291905 + 12 O : -0.010970796 0.000220010 0.005429126 + 13 C : -0.002485916 0.002061410 -0.001183688 + 14 H : 0.007426278 0.004110492 -0.001962672 + 15 H : 0.001978988 0.000673053 -0.000086311 + 16 H : -0.001054259 0.000477432 -0.000109701 + 17 H : -0.000188722 0.000477775 -0.000089264 + 18 H : -0.000390437 0.001334486 -0.000305772 + 19 H : 0.002180306 0.007343945 0.000220000 + 20 H : 0.004016787 0.001321605 -0.004186161 + 21 H : 0.000800909 -0.001693488 0.000469249 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000329641 0.0000707850 -0.0005576528 + +Norm of the Cartesian gradient ... 0.0336893899 +RMS gradient ... 0.0042444642 +MAX gradient ... 0.0116109317 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.787 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.9%) +RI-J Coulomb gradient .... 0.185 sec ( 23.5%) +XC gradient .... 0.513 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.485886884 Eh +Current gradient norm .... 0.033689390 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 .... 0.967151110 +Lowest eigenvalues of augmented Hessian: + -0.003051239 0.016405851 0.018743038 0.020117480 0.020859608 +Length of the computed step .... 0.262836016 +The final length of the internal step .... 0.262836016 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0272548252 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0343322788 RMS(Int)= 1.1248612087 + Iter 5: RMS(Cart)= 0.0000003737 RMS(Int)= 0.0000003105 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001631014 +Previously predicted energy change .... -0.008225282 +Actually observed energy change .... -0.008918397 +Ratio of predicted to observed change .... 1.084266392 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0089183970 0.0000050000 NO + RMS gradient 0.0025700108 0.0001000000 NO + MAX gradient 0.0084046346 0.0003000000 NO + RMS step 0.0272548252 0.0020000000 NO + MAX step 0.1262824555 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0086 Max(Angles) 2.68 + Max(Dihed) 7.24 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3553 -0.006782 0.0052 1.3605 + 2. B(O 2,C 1) 1.2229 -0.002146 -0.0020 1.2209 + 3. B(C 3,C 1) 1.4645 -0.005198 0.0086 1.4731 + 4. B(C 4,C 3) 1.3673 0.005235 0.0001 1.3674 + 5. B(C 5,C 4) 1.4599 0.002137 -0.0026 1.4573 + 6. B(C 6,C 5) 1.4212 0.002215 0.0002 1.4214 + 7. B(C 7,C 6) 1.3983 0.001212 0.0001 1.3984 + 8. B(C 8,C 7) 1.4075 0.000575 0.0019 1.4093 + 9. B(O 9,C 8) 1.3414 -0.005874 0.0023 1.3437 + 10. B(C 10,C 8) 1.4188 -0.000170 0.0034 1.4222 + 11. B(O 11,C 10) 1.3776 -0.004962 0.0040 1.3816 + 12. B(C 12,C 10) 1.3967 0.002548 -0.0020 1.3947 + 13. B(C 12,C 5) 1.4176 0.000560 0.0029 1.4205 + 14. B(H 13,O 0) 0.9712 -0.007232 0.0072 0.9784 + 15. B(H 14,C 3) 1.0996 0.000079 0.0014 1.1010 + 16. B(H 15,C 4) 1.1039 0.000895 0.0001 1.1041 + 17. B(H 16,C 6) 1.1017 0.000515 -0.0003 1.1014 + 18. B(H 17,C 7) 1.1005 0.001000 0.0003 1.1009 + 19. B(H 18,O 9) 0.9750 -0.005954 0.0064 0.9814 + 20. B(H 19,O 11) 0.9704 -0.004680 0.0037 0.9741 + 21. B(H 20,C 12) 1.1023 0.001220 -0.0002 1.1021 + 22. A(C 1,O 0,H 13) 107.86 0.007333 -2.41 105.45 + 23. A(O 0,C 1,O 2) 122.49 0.001627 0.26 122.75 + 24. A(O 2,C 1,C 3) 123.71 -0.001939 0.49 124.20 + 25. A(O 0,C 1,C 3) 113.80 0.000312 -0.75 113.05 + 26. A(C 4,C 3,H 14) 121.53 -0.000769 0.32 121.86 + 27. A(C 1,C 3,C 4) 123.41 -0.002808 0.70 124.11 + 28. A(C 1,C 3,H 14) 115.06 0.003577 -1.02 114.04 + 29. A(C 3,C 4,C 5) 126.89 -0.001415 0.44 127.33 + 30. A(C 3,C 4,H 15) 116.91 -0.000067 0.04 116.94 + 31. A(C 5,C 4,H 15) 116.20 0.001482 -0.48 115.72 + 32. A(C 6,C 5,C 12) 117.55 -0.000815 0.23 117.78 + 33. A(C 4,C 5,C 6) 119.33 0.000433 -0.16 119.17 + 34. A(C 4,C 5,C 12) 123.12 0.000382 -0.07 123.05 + 35. A(C 5,C 6,C 7) 121.86 0.000032 -0.05 121.81 + 36. A(C 7,C 6,H 16) 119.37 -0.000108 0.01 119.38 + 37. A(C 5,C 6,H 16) 118.77 0.000076 0.04 118.81 + 38. A(C 8,C 7,H 17) 119.19 0.001339 -0.31 118.88 + 39. A(C 6,C 7,H 17) 121.27 -0.000774 0.21 121.48 + 40. A(C 6,C 7,C 8) 119.54 -0.000565 0.10 119.64 + 41. A(O 9,C 8,C 10) 120.61 0.003709 -0.64 119.97 + 42. A(C 7,C 8,C 10) 119.75 0.001912 -0.30 119.44 + 43. A(C 7,C 8,O 9) 119.64 -0.005622 0.95 120.58 + 44. A(C 8,O 9,H 18) 108.50 0.008405 -2.68 105.81 + 45. A(C 8,C 10,C 12) 120.02 -0.001975 0.40 120.42 + 46. A(C 8,C 10,O 11) 117.54 0.005964 -1.16 116.37 + 47. A(O 11,C 10,C 12) 122.43 -0.003981 0.75 123.18 + 48. A(C 10,O 11,H 19) 110.52 0.004349 -1.43 109.10 + 49. A(C 10,C 12,H 20) 117.01 -0.002257 0.51 117.52 + 50. A(C 5,C 12,H 20) 121.70 0.000843 -0.14 121.56 + 51. A(C 5,C 12,C 10) 121.28 0.001413 -0.37 120.91 + 52. D(O 2,C 1,O 0,H 13) -7.84 -0.002411 6.18 -1.66 + 53. D(C 3,C 1,O 0,H 13) 172.30 -0.002396 6.18 178.48 + 54. D(H 14,C 3,C 1,O 0) 179.19 0.000084 -0.29 178.89 + 55. D(C 4,C 3,C 1,O 0) -0.85 0.000136 -0.39 -1.24 + 56. D(C 4,C 3,C 1,O 2) 179.29 0.000146 -0.39 178.90 + 57. D(H 14,C 3,C 1,O 2) -0.67 0.000095 -0.29 -0.96 + 58. D(C 5,C 4,C 3,C 1) 179.90 -0.000022 0.04 179.94 + 59. D(H 15,C 4,C 3,H 14) 179.79 0.000043 -0.08 179.71 + 60. D(C 5,C 4,C 3,H 14) -0.14 0.000034 -0.06 -0.20 + 61. D(H 15,C 4,C 3,C 1) -0.18 -0.000013 0.02 -0.16 + 62. D(C 12,C 5,C 4,H 15) 179.92 -0.000019 0.02 179.94 + 63. D(C 6,C 5,C 4,H 15) -0.11 0.000044 -0.12 -0.23 + 64. D(C 12,C 5,C 4,C 3) -0.16 -0.000010 0.00 -0.15 + 65. D(C 6,C 5,C 4,C 3) 179.81 0.000053 -0.14 179.68 + 66. D(C 7,C 6,C 5,C 4) -179.73 -0.000073 0.17 -179.55 + 67. D(H 16,C 6,C 5,C 12) -179.97 0.000029 -0.05 -180.02 + 68. D(H 16,C 6,C 5,C 4) 0.06 -0.000031 0.08 0.14 + 69. D(C 7,C 6,C 5,C 12) 0.24 -0.000013 0.04 0.29 + 70. D(H 17,C 7,C 6,H 16) -0.08 -0.000044 0.09 0.02 + 71. D(C 8,C 7,C 6,H 16) -180.00 0.000055 -0.10 -180.09 + 72. D(C 8,C 7,C 6,C 5) -0.21 0.000098 -0.19 -0.40 + 73. D(H 17,C 7,C 6,C 5) 179.71 -0.000002 -0.00 179.71 + 74. D(C 10,C 8,C 7,H 17) 179.91 0.000078 -0.20 179.71 + 75. D(C 10,C 8,C 7,C 6) -0.17 -0.000020 -0.01 -0.18 + 76. D(O 9,C 8,C 7,H 17) -0.92 0.000011 -0.01 -0.93 + 77. D(O 9,C 8,C 7,C 6) 179.00 -0.000087 0.18 179.18 + 78. D(H 18,O 9,C 8,C 10) -2.36 -0.001442 3.91 1.56 + 79. D(H 18,O 9,C 8,C 7) 178.48 -0.001358 3.72 182.20 + 80. D(C 12,C 10,C 8,C 7) 0.50 -0.000161 0.36 0.86 + 81. D(O 11,C 10,C 8,O 9) -0.15 0.000240 -0.63 -0.78 + 82. D(O 11,C 10,C 8,C 7) 179.01 0.000093 -0.43 178.58 + 83. D(C 12,C 10,C 8,O 9) -178.66 -0.000015 0.16 -178.50 + 84. D(H 19,O 11,C 10,C 12) -72.23 -0.002265 6.43 -65.80 + 85. D(H 19,O 11,C 10,C 8) 109.30 -0.002563 7.24 116.54 + 86. D(H 20,C 12,C 10,O 11) 0.93 -0.000173 0.31 1.24 + 87. D(H 20,C 12,C 10,C 8) 179.36 0.000249 -0.50 178.86 + 88. D(C 5,C 12,C 10,O 11) -178.90 -0.000167 0.29 -178.61 + 89. D(C 5,C 12,C 10,C 8) -0.47 0.000255 -0.53 -1.00 + 90. D(H 20,C 12,C 5,C 6) -179.72 -0.000148 0.29 -179.43 + 91. D(H 20,C 12,C 5,C 4) 0.25 -0.000086 0.16 0.41 + 92. D(C 10,C 12,C 5,C 6) 0.10 -0.000160 0.32 0.42 + 93. D(C 10,C 12,C 5,C 4) -179.93 -0.000097 0.19 -179.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.403 %) +Internal coordinates : 0.000 s ( 0.448 %) +B/P matrices and projection : 0.003 s (61.644 %) +Hessian update/contruction : 0.000 s (10.210 %) +Making the step : 0.001 s (16.167 %) +Converting the step to Cartesian: 0.000 s ( 1.881 %) +Storing new data : 0.000 s ( 0.694 %) +Checking convergence : 0.000 s ( 0.717 %) +Final printing : 0.000 s ( 7.815 %) +Total time : 0.004 s + +Time for energy+gradient : 5.852 s +Time for complete geometry iter : 6.508 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.248926 0.644713 -0.422357 + C -3.797513 -0.623958 -0.228592 + O -4.546218 -1.582867 -0.125714 + C -2.328664 -0.708508 -0.154846 + C -1.491083 0.363621 -0.291738 + C -0.035041 0.361109 -0.230389 + C 0.667925 1.584226 -0.404261 + C 2.064541 1.643700 -0.365062 + C 2.806144 0.466694 -0.139407 + O 4.149208 0.499197 -0.114062 + C 2.121617 -0.765586 0.049051 + O 2.911269 -1.883815 0.235764 + C 0.728890 -0.815376 -0.006491 + H -5.222798 0.569114 -0.478465 + H -1.946292 -1.725882 0.021021 + H -1.961497 1.346312 -0.470681 + H 0.092454 2.506931 -0.579273 + H 2.603643 2.593278 -0.504982 + H 4.436698 -0.429491 0.020323 + H 2.746964 -2.245042 1.125398 + H 0.248679 -1.798371 0.126954 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.029306 1.218331 -0.798139 + 1 C 6.0000 0 12.011 -7.176259 -1.179109 -0.431976 + 2 O 8.0000 0 15.999 -8.591108 -2.991184 -0.237564 + 3 C 6.0000 0 12.011 -4.400537 -1.338886 -0.292616 + 4 C 6.0000 0 12.011 -2.817739 0.687144 -0.551305 + 5 C 6.0000 0 12.011 -0.066219 0.682397 -0.435371 + 6 C 6.0000 0 12.011 1.262195 2.993753 -0.763943 + 7 C 6.0000 0 12.011 3.901417 3.106142 -0.689867 + 8 C 6.0000 0 12.011 5.302843 0.881924 -0.263440 + 9 O 8.0000 0 15.999 7.840866 0.943345 -0.215546 + 10 C 6.0000 0 12.011 4.009276 -1.446748 0.092693 + 11 O 8.0000 0 15.999 5.501501 -3.559894 0.445529 + 12 C 6.0000 0 12.011 1.377403 -1.540838 -0.012267 + 13 H 1.0000 0 1.008 -9.869658 1.075470 -0.904168 + 14 H 1.0000 0 1.008 -3.677958 -3.261445 0.039725 + 15 H 1.0000 0 1.008 -3.706692 2.544161 -0.889459 + 16 H 1.0000 0 1.008 0.174712 4.737414 -1.094667 + 17 H 1.0000 0 1.008 4.920173 4.900586 -0.954277 + 18 H 1.0000 0 1.008 8.384143 -0.811620 0.038404 + 19 H 1.0000 0 1.008 5.191009 -4.242515 2.126694 + 20 H 1.0000 0 1.008 0.469934 -3.398428 0.239909 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.360457471649 0.00000000 0.00000000 + O 2 1 0 1.220921748338 122.74726735 0.00000000 + C 2 1 3 1.473127713254 113.04779685 180.13838850 + C 4 2 1 1.367384762117 124.10761532 358.76322788 + C 5 4 2 1.457336064985 127.33193808 179.93989157 + C 6 5 4 1.421411057652 119.17529120 179.67530090 + C 7 6 5 1.398431301899 121.80839177 180.44484122 + C 8 7 6 1.409339136652 119.63633646 359.59680383 + O 9 8 7 1.343696521789 120.58241160 179.19292384 + C 9 8 7 1.422183613860 119.44407458 359.82884726 + O 11 9 8 1.381610269766 116.36603376 178.61106707 + C 11 9 8 1.394723107036 120.41680511 0.86818887 + H 1 2 3 0.978412103471 105.44919252 358.33757556 + H 4 2 1 1.100994140499 114.03664963 178.89331126 + H 5 4 2 1.104079276558 116.94329603 359.84542845 + H 7 6 5 1.101445063980 118.80974641 0.14219048 + H 8 7 6 1.100867177780 121.47945413 179.71706541 + H 10 9 8 0.981412361269 105.81251510 182.19687404 + H 12 11 9 0.974130419127 109.09571841 116.53298833 + H 13 11 9 1.102129583713 117.52318317 178.85078996 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.570892038264 0.00000000 0.00000000 + O 2 1 0 2.307207735306 122.74726735 0.00000000 + C 2 1 3 2.783807938340 113.04779685 180.13838850 + C 4 2 1 2.583982720098 124.10761532 358.76322788 + C 5 4 2 2.753966047907 127.33193808 179.93989157 + C 6 5 4 2.686077622690 119.17529120 179.67530090 + C 7 6 5 2.642652177692 121.80839177 180.44484122 + C 8 7 6 2.663264998089 119.63633646 359.59680383 + O 9 8 7 2.539218433283 120.58241160 179.19292384 + C 9 8 7 2.687537542346 119.44407458 359.82884726 + O 11 9 8 2.610865033670 116.36603376 178.61106707 + C 11 9 8 2.635644704949 120.41680511 0.86818887 + H 1 2 3 1.848930921674 105.44919252 358.33757556 + H 4 2 1 2.080577400596 114.03664963 178.89331126 + H 5 4 2 2.086407462833 116.94329603 359.84542845 + H 7 6 5 2.081429522481 118.80974641 0.14219048 + H 8 7 6 2.080337475826 121.47945413 179.71706541 + H 10 9 8 1.854600587244 105.81251510 182.19687404 + H 12 11 9 1.840839710872 109.09571841 116.53298833 + H 13 11 9 2.082723077310 117.52318317 178.85078996 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4224 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10832 + la=0 lb=0: 1253 shell pairs + la=1 lb=0: 1537 shell pairs + la=1 lb=1: 493 shell pairs + la=2 lb=0: 540 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.521222270210 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.313e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104066 +Total number of batches ... 1637 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4956 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4610015458305270 0.00e+00 9.73e-04 1.25e-02 2.63e-02 0.700 0.2 + 2 -647.4622498761417546 -1.25e-03 8.58e-04 1.11e-02 1.91e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.4631714723637970 -9.22e-04 6.46e-04 8.10e-03 1.34e-02 0.700 0.1 + 4 -647.4638095911044502 -6.38e-04 1.56e-03 1.92e-02 9.43e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4653053692146614 -1.50e-03 1.09e-04 1.50e-03 1.18e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -647.4653046579518332 7.11e-07 2.55e-04 4.24e-03 4.73e-04 0.2 + 7 -647.4652687051390103 3.60e-05 2.01e-04 3.30e-03 1.57e-03 0.2 + 8 -647.4653086200936514 -3.99e-05 3.45e-05 3.61e-04 5.39e-05 0.1 + 9 -647.4653082219093676 3.98e-07 2.36e-05 2.88e-04 1.33e-04 0.1 + 10 -647.4653086991939972 -4.77e-07 1.14e-05 1.42e-04 1.85e-05 0.1 + 11 -647.4653086632746408 3.59e-08 7.37e-06 8.47e-05 3.42e-05 0.1 + 12 -647.4653087139905665 -5.07e-08 1.87e-06 1.32e-05 2.75e-06 0.1 + 13 -647.4653087143964285 -4.06e-10 1.07e-06 8.75e-06 5.25e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46530871523225 Eh -17618.42675 eV + +Components: +Nuclear Repulsion : 716.52122227021039 Eh 19497.53369 eV +Electronic Energy : -1363.98653098544264 Eh -37115.96045 eV +One Electron Energy: -2304.59744823967458 Eh -62711.28475 eV +Two Electron Energy: 940.61091725423194 Eh 25595.32430 eV + +Virial components: +Potential Energy : -1289.14651240948933 Eh -35079.46001 eV +Kinetic Energy : 641.68120369425696 Eh 17461.03325 eV +Virial Ratio : 2.00901398543027 + +DFT components: +N(Alpha) : 46.999993651050 electrons +N(Beta) : 46.999993651050 electrons +N(Total) : 93.999987302100 electrons +E(X) : -82.106385886306 Eh +E(C) : -3.180359793837 Eh +E(XC) : -85.286745680143 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.0586e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.7506e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0670e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1820e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.2518e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0850e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022650587 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.487959302129 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000235103 0.000130307 -0.000026290 + 2 C : -0.000277691 -0.000061712 -0.000001570 + 3 O : -0.000203112 -0.000164037 0.000015301 + 4 C : -0.000280955 -0.000146585 0.000011478 + 5 C : -0.000199622 0.000090416 -0.000022856 + 6 C : -0.000077316 0.000106129 -0.000022280 + 7 C : -0.000021148 0.000380871 -0.000063085 + 8 C : 0.000176889 0.000357091 -0.000053736 + 9 C : 0.000291433 0.000061034 -0.000004487 + 10 O : 0.000405463 0.000062832 -0.000003861 + 11 C : 0.000249042 -0.000211585 0.000044896 + 12 O : 0.000180167 -0.000363001 0.000071676 + 13 C : 0.000024571 -0.000244239 0.000036759 + 14 H : -0.000058403 0.000004212 -0.000003263 + 15 H : -0.000071289 -0.000091715 0.000010723 + 16 H : -0.000071110 0.000063364 -0.000012989 + 17 H : -0.000014473 0.000136293 -0.000022844 + 18 H : 0.000054638 0.000112651 -0.000016809 + 19 H : 0.000076194 0.000000325 0.000001872 + 20 H : 0.000044838 -0.000085051 0.000043430 + 21 H : 0.000006986 -0.000137599 0.000017936 + +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 ... 0.0011810605 +RMS gradient ... 0.0001487996 +MAX gradient ... 0.0004054632 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001530957 -0.003961918 0.001331867 + 2 C : -0.006339372 0.001693259 -0.000823763 + 3 O : 0.003078038 0.001178885 0.000175725 + 4 C : -0.005104423 -0.004426585 0.000261258 + 5 C : 0.003874436 0.004646500 -0.000598196 + 6 C : -0.001707084 -0.001110773 -0.000191796 + 7 C : 0.000127734 0.002213046 -0.000370506 + 8 C : 0.001163126 0.002094176 -0.000104083 + 9 C : 0.003975731 -0.002532272 0.002263657 + 10 O : -0.004639310 -0.000629262 -0.000417594 + 11 C : 0.007181560 -0.003593423 0.000630880 + 12 O : -0.006729712 -0.001037549 0.000267014 + 13 C : -0.001702810 0.000119088 -0.001150931 + 14 H : 0.001797922 0.000750145 -0.000457305 + 15 H : 0.000961027 -0.000197904 0.000175976 + 16 H : -0.000482892 0.000647034 -0.000191123 + 17 H : -0.000072426 0.000419488 -0.000049750 + 18 H : 0.000151817 0.001167022 -0.000185225 + 19 H : -0.000004190 0.002297660 -0.000663395 + 20 H : 0.002178212 0.001835867 -0.000320599 + 21 H : 0.000761661 -0.001572483 0.000417889 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000203828 0.0000684113 -0.0004872330 + +Norm of the Cartesian gradient ... 0.0190146358 +RMS gradient ... 0.0023956189 +MAX gradient ... 0.0071815595 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.016 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 2.4%) +RI-J Coulomb gradient .... 0.204 sec ( 20.1%) +XC gradient .... 0.745 sec ( 73.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.487959302 Eh +Current gradient norm .... 0.019014636 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 .... 0.964800295 +Lowest eigenvalues of augmented Hessian: + -0.001536270 0.014340487 0.016406460 0.018768340 0.020121289 +Length of the computed step .... 0.272578309 +The final length of the internal step .... 0.272578309 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0282650540 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0365827459 RMS(Int)= 1.4534068577 + Iter 5: RMS(Cart)= 0.0000027838 RMS(Int)= 0.0000022990 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000825207 +Previously predicted energy change .... -0.001631014 +Actually observed energy change .... -0.002072418 +Ratio of predicted to observed change .... 1.270631754 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0020724178 0.0000050000 NO + RMS gradient 0.0015950347 0.0001000000 NO + MAX gradient 0.0064731212 0.0003000000 NO + RMS step 0.0282650540 0.0020000000 NO + MAX step 0.1822921953 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0063 Max(Angles) 1.46 + Max(Dihed) 10.44 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3605 -0.004234 0.0063 1.3667 + 2. B(O 2,C 1) 1.2209 -0.002796 0.0007 1.2216 + 3. B(C 3,C 1) 1.4731 -0.000101 0.0034 1.4765 + 4. B(C 4,C 3) 1.3674 0.006473 -0.0045 1.3629 + 5. B(C 5,C 4) 1.4573 0.000687 -0.0016 1.4557 + 6. B(C 6,C 5) 1.4214 0.002760 -0.0024 1.4190 + 7. B(C 7,C 6) 1.3984 0.001087 -0.0007 1.3977 + 8. B(C 8,C 7) 1.4093 0.002783 -0.0019 1.4075 + 9. B(O 9,C 8) 1.3437 -0.004621 0.0055 1.3492 + 10. B(C 10,C 8) 1.4222 0.001884 -0.0001 1.4221 + 11. B(O 11,C 10) 1.3816 -0.003258 0.0051 1.3867 + 12. B(C 12,C 10) 1.3947 0.002227 -0.0030 1.3917 + 13. B(C 12,C 5) 1.4205 0.002174 -0.0004 1.4201 + 14. B(H 13,O 0) 0.9784 -0.001820 0.0034 0.9818 + 15. B(H 14,C 3) 1.1010 0.000548 -0.0001 1.1009 + 16. B(H 15,C 4) 1.1041 0.000811 -0.0008 1.1032 + 17. B(H 16,C 6) 1.1014 0.000399 -0.0006 1.1008 + 18. B(H 17,C 7) 1.1009 0.001106 -0.0012 1.0997 + 19. B(H 18,O 9) 0.9814 -0.002271 0.0046 0.9861 + 20. B(H 19,O 11) 0.9741 -0.001342 0.0019 0.9760 + 21. B(H 20,C 12) 1.1021 0.001120 -0.0014 1.1007 + 22. A(C 1,O 0,H 13) 105.45 0.001242 -1.35 104.10 + 23. A(O 0,C 1,O 2) 122.75 0.003514 -0.40 122.35 + 24. A(O 2,C 1,C 3) 124.20 -0.000504 0.28 124.49 + 25. A(O 0,C 1,C 3) 113.05 -0.003010 0.12 113.16 + 26. A(C 4,C 3,H 14) 121.86 -0.000671 0.31 122.17 + 27. A(C 1,C 3,C 4) 124.11 -0.000383 0.36 124.47 + 28. A(C 1,C 3,H 14) 114.04 0.001055 -0.67 113.37 + 29. A(C 3,C 4,C 5) 127.33 -0.000071 0.22 127.55 + 30. A(C 3,C 4,H 15) 116.94 -0.000128 0.04 116.99 + 31. A(C 5,C 4,H 15) 115.72 0.000199 -0.26 115.46 + 32. A(C 6,C 5,C 12) 117.77 -0.000102 0.13 117.90 + 33. A(C 4,C 5,C 6) 119.18 -0.000241 -0.03 119.15 + 34. A(C 4,C 5,C 12) 123.05 0.000343 -0.10 122.95 + 35. A(C 5,C 6,C 7) 121.81 -0.000254 0.02 121.83 + 36. A(C 7,C 6,H 16) 119.38 -0.000037 0.01 119.39 + 37. A(C 5,C 6,H 16) 118.81 0.000291 -0.03 118.78 + 38. A(C 8,C 7,H 17) 118.88 0.000534 -0.23 118.66 + 39. A(C 6,C 7,H 17) 121.48 -0.000402 0.18 121.66 + 40. A(C 6,C 7,C 8) 119.64 -0.000132 0.05 119.69 + 41. A(O 9,C 8,C 10) 119.97 0.002574 -0.70 119.27 + 42. A(C 7,C 8,C 10) 119.44 0.001032 -0.28 119.16 + 43. A(C 7,C 8,O 9) 120.58 -0.003608 0.98 121.57 + 44. A(C 8,O 9,H 18) 105.81 0.001269 -1.46 104.36 + 45. A(C 8,C 10,C 12) 120.42 -0.001408 0.41 120.83 + 46. A(C 8,C 10,O 11) 116.37 0.004248 -1.24 115.13 + 47. A(O 11,C 10,C 12) 123.18 -0.002836 0.81 123.98 + 48. A(C 10,O 11,H 19) 109.10 0.000299 -0.70 108.40 + 49. A(C 10,C 12,H 20) 117.52 -0.001889 0.61 118.13 + 50. A(C 5,C 12,H 20) 121.56 0.001026 -0.27 121.29 + 51. A(C 5,C 12,C 10) 120.91 0.000864 -0.33 120.58 + 52. D(O 2,C 1,O 0,H 13) -1.66 -0.000494 3.47 1.80 + 53. D(C 3,C 1,O 0,H 13) 178.48 -0.000360 3.03 181.50 + 54. D(H 14,C 3,C 1,O 0) 178.89 -0.000194 0.61 179.50 + 55. D(C 4,C 3,C 1,O 0) -1.24 -0.000149 0.47 -0.76 + 56. D(C 4,C 3,C 1,O 2) 178.90 -0.000019 0.01 178.92 + 57. D(H 14,C 3,C 1,O 2) -0.97 -0.000064 0.15 -0.82 + 58. D(C 5,C 4,C 3,C 1) 179.94 -0.000069 0.13 180.07 + 59. D(H 15,C 4,C 3,H 14) 179.71 -0.000039 0.02 179.73 + 60. D(C 5,C 4,C 3,H 14) -0.20 -0.000018 -0.02 -0.22 + 61. D(H 15,C 4,C 3,C 1) -0.15 -0.000090 0.17 0.01 + 62. D(C 12,C 5,C 4,H 15) 179.94 -0.000052 0.17 180.11 + 63. D(C 6,C 5,C 4,H 15) -0.23 0.000045 -0.14 -0.37 + 64. D(C 12,C 5,C 4,C 3) -0.15 -0.000073 0.21 0.06 + 65. D(C 6,C 5,C 4,C 3) 179.68 0.000024 -0.10 179.58 + 66. D(C 7,C 6,C 5,C 4) -179.56 0.000019 0.02 -179.53 + 67. D(H 16,C 6,C 5,C 12) 179.98 0.000072 -0.20 179.78 + 68. D(H 16,C 6,C 5,C 4) 0.14 -0.000020 0.10 0.24 + 69. D(C 7,C 6,C 5,C 12) 0.28 0.000112 -0.27 0.01 + 70. D(H 17,C 7,C 6,H 16) 0.02 -0.000085 0.24 0.26 + 71. D(C 8,C 7,C 6,H 16) 179.90 0.000096 -0.24 179.66 + 72. D(C 8,C 7,C 6,C 5) -0.40 0.000058 -0.17 -0.57 + 73. D(H 17,C 7,C 6,C 5) 179.72 -0.000124 0.31 180.03 + 74. D(C 10,C 8,C 7,H 17) 179.71 0.000002 -0.08 179.63 + 75. D(C 10,C 8,C 7,C 6) -0.17 -0.000174 0.39 0.22 + 76. D(O 9,C 8,C 7,H 17) -0.92 -0.000228 0.55 -0.37 + 77. D(O 9,C 8,C 7,C 6) 179.19 -0.000404 1.03 180.23 + 78. D(H 18,O 9,C 8,C 10) 1.56 0.000184 0.32 1.87 + 79. D(H 18,O 9,C 8,C 7) -177.80 0.000425 -0.33 -178.13 + 80. D(C 12,C 10,C 8,C 7) 0.87 0.000104 -0.16 0.71 + 81. D(O 11,C 10,C 8,O 9) -0.76 0.000456 -1.59 -2.34 + 82. D(O 11,C 10,C 8,C 7) 178.61 0.000188 -0.93 177.68 + 83. D(C 12,C 10,C 8,O 9) -178.50 0.000373 -0.81 -179.31 + 84. D(H 19,O 11,C 10,C 12) -65.79 -0.002139 9.64 -56.15 + 85. D(H 19,O 11,C 10,C 8) 116.53 -0.002266 10.44 126.98 + 86. D(H 20,C 12,C 10,O 11) 1.27 -0.000156 0.48 1.74 + 87. D(H 20,C 12,C 10,C 8) 178.85 0.000100 -0.36 178.49 + 88. D(C 5,C 12,C 10,O 11) -178.58 -0.000188 0.54 -178.04 + 89. D(C 5,C 12,C 10,C 8) -1.00 0.000068 -0.30 -1.30 + 90. D(H 20,C 12,C 5,C 6) -179.42 -0.000192 0.57 -178.85 + 91. D(H 20,C 12,C 5,C 4) 0.41 -0.000096 0.27 0.68 + 92. D(C 10,C 12,C 5,C 6) 0.42 -0.000163 0.50 0.93 + 93. D(C 10,C 12,C 5,C 4) -179.75 -0.000067 0.20 -179.54 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.652 %) +Internal coordinates : 0.000 s ( 1.974 %) +B/P matrices and projection : 0.001 s (56.487 %) +Hessian update/contruction : 0.000 s ( 7.776 %) +Making the step : 0.000 s (19.823 %) +Converting the step to Cartesian: 0.000 s ( 2.538 %) +Storing new data : 0.000 s ( 0.685 %) +Checking convergence : 0.000 s ( 0.806 %) +Final printing : 0.000 s ( 8.219 %) +Total time : 0.002 s + +Time for energy+gradient : 6.099 s +Time for complete geometry iter : 6.892 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.253365 0.642053 -0.443677 + C -3.791634 -0.625753 -0.225838 + O -4.540885 -1.584272 -0.115545 + C -2.319151 -0.702319 -0.148542 + C -1.482677 0.364050 -0.292532 + C -0.028269 0.365503 -0.230610 + C 0.670128 1.586799 -0.415910 + C 2.065796 1.650968 -0.377385 + C 2.810970 0.481376 -0.137159 + O 4.159114 0.500643 -0.087229 + C 2.125486 -0.749274 0.057748 + O 2.941788 -1.855664 0.238145 + C 0.736326 -0.809004 -0.001227 + H -5.230187 0.543658 -0.446480 + H -1.943972 -1.720832 0.035578 + H -1.950455 1.345667 -0.478918 + H 0.091868 2.505545 -0.598382 + H 2.604139 2.599092 -0.520743 + H 4.411756 -0.440922 0.060837 + H 2.670246 -2.308285 1.059134 + H 0.252976 -1.789030 0.130926 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.037695 1.213304 -0.838428 + 1 C 6.0000 0 12.011 -7.165151 -1.182503 -0.426772 + 2 O 8.0000 0 15.999 -8.581030 -2.993839 -0.218348 + 3 C 6.0000 0 12.011 -4.382560 -1.327190 -0.280704 + 4 C 6.0000 0 12.011 -2.801853 0.687954 -0.552805 + 5 C 6.0000 0 12.011 -0.053421 0.690701 -0.435789 + 6 C 6.0000 0 12.011 1.266358 2.998616 -0.785955 + 7 C 6.0000 0 12.011 3.903788 3.119878 -0.713154 + 8 C 6.0000 0 12.011 5.311963 0.909669 -0.259193 + 9 O 8.0000 0 15.999 7.859586 0.946078 -0.164839 + 10 C 6.0000 0 12.011 4.016587 -1.415923 0.109127 + 11 O 8.0000 0 15.999 5.559175 -3.506696 0.450029 + 12 C 6.0000 0 12.011 1.391454 -1.528797 -0.002319 + 13 H 1.0000 0 1.008 -9.883620 1.027365 -0.843724 + 14 H 1.0000 0 1.008 -3.673574 -3.251902 0.067232 + 15 H 1.0000 0 1.008 -3.685826 2.542943 -0.905023 + 16 H 1.0000 0 1.008 0.173606 4.734794 -1.130779 + 17 H 1.0000 0 1.008 4.921109 4.911573 -0.984062 + 18 H 1.0000 0 1.008 8.337011 -0.833221 0.114965 + 19 H 1.0000 0 1.008 5.046034 -4.362027 2.001474 + 20 H 1.0000 0 1.008 0.478055 -3.380777 0.247414 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366741317240 0.00000000 0.00000000 + O 2 1 0 1.221596708456 122.34592555 0.00000000 + C 2 1 3 1.476497470245 113.16379848 179.69105207 + C 4 2 1 1.362924387488 124.46918747 359.23765639 + C 5 4 2 1.455725839138 127.55094042 180.06724542 + C 6 5 4 1.419033911193 119.14508710 179.57665543 + C 7 6 5 1.397673398813 121.82804363 180.46703074 + C 8 7 6 1.407458021055 119.68554593 359.42054546 + O 9 8 7 1.349205765529 121.56596988 180.24121517 + C 9 8 7 1.422102770542 119.16395397 0.22532801 + O 11 9 8 1.386719215333 115.12029660 177.70026037 + C 11 9 8 1.391694366849 120.82892525 0.70957978 + H 1 2 3 0.981768699166 104.10023047 1.80910752 + H 4 2 1 1.100922304779 113.36512363 179.50041164 + H 5 4 2 1.103236064998 116.98659601 0.00000000 + H 7 6 5 1.100805871301 118.77823257 0.23990460 + H 8 7 6 1.099683813806 121.65691363 180.03806055 + H 10 9 8 0.986050478347 104.35544027 181.86244790 + H 12 11 9 0.976025157822 108.39986414 126.97168146 + H 13 11 9 1.100700528920 118.12882074 178.48047211 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582766785499 0.00000000 0.00000000 + O 2 1 0 2.308483225082 122.34592555 0.00000000 + C 2 1 3 2.790175856191 113.16379848 179.69105207 + C 4 2 1 2.575553833594 124.46918747 359.23765639 + C 5 4 2 2.750923162043 127.55094042 180.06724542 + C 6 5 4 2.681585466901 119.14508710 179.57665543 + C 7 6 5 2.641219948424 121.82804363 180.46703074 + C 8 7 6 2.659710204784 119.68554593 359.42054546 + O 9 8 7 2.549629395157 121.56596988 180.24121517 + C 9 8 7 2.687384770615 119.16395397 0.22532801 + O 11 9 8 2.620519541625 115.12029660 177.70026037 + C 11 9 8 2.629921215465 120.82892525 0.70957978 + H 1 2 3 1.855273968279 104.10023047 1.80910752 + H 4 2 1 2.080441650758 113.36512363 179.50041164 + H 5 4 2 2.084814023911 116.98659601 0.00000000 + H 7 6 5 2.080221623372 118.77823257 0.23990460 + H 8 7 6 2.078101242000 121.65691363 180.03806055 + H 10 9 8 1.863365358298 104.35544027 181.86244790 + H 12 11 9 1.844420248101 108.39986414 126.97168146 + H 13 11 9 2.080022555121 118.12882074 178.48047211 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4224 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10827 + la=0 lb=0: 1252 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 493 shell pairs + la=2 lb=0: 540 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.495466193019 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.301e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104062 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4955 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -647.4613931174935715 0.00e+00 1.02e-03 1.47e-02 2.89e-02 0.700 0.2 + 2 -647.4628394478588689 -1.45e-03 9.13e-04 1.31e-02 2.12e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -647.4639153919761156 -1.08e-03 6.94e-04 9.45e-03 1.51e-02 0.700 0.2 + 4 -647.4646638185083702 -7.48e-04 1.68e-03 2.24e-02 1.07e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4664064360188149 -1.74e-03 8.99e-05 9.63e-04 6.61e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -647.4664065048852990 -6.89e-08 1.85e-04 2.94e-03 3.43e-04 0.2 + 7 -647.4663890835304301 1.74e-05 1.42e-04 2.31e-03 1.08e-03 0.2 + 8 -647.4664087539274533 -1.97e-05 3.67e-05 3.41e-04 5.78e-05 0.2 + 9 -647.4664082890112695 4.65e-07 2.57e-05 2.88e-04 1.45e-04 0.2 + 10 -647.4664088472336516 -5.58e-07 1.11e-05 1.04e-04 1.82e-05 0.2 + 11 -647.4664087933711016 5.39e-08 7.66e-06 6.95e-05 3.34e-05 0.1 + 12 -647.4664088575311780 -6.42e-08 2.22e-06 1.68e-05 2.77e-06 0.1 + 13 -647.4664088596243801 -2.09e-09 1.38e-06 1.18e-05 5.48e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46640885546503 Eh -17618.45669 eV + +Components: +Nuclear Repulsion : 716.49546619301850 Eh 19496.83283 eV +Electronic Energy : -1363.96187504848331 Eh -37115.28952 eV +One Electron Energy: -2304.50148554126281 Eh -62708.67347 eV +Two Electron Energy: 940.53961049277939 Eh 25593.38394 eV + +Virial components: +Potential Energy : -1289.13856067455026 Eh -35079.24363 eV +Kinetic Energy : 641.67215181908534 Eh 17460.78694 eV +Virial Ratio : 2.00902993377530 + +DFT components: +N(Alpha) : 46.999995419383 electrons +N(Beta) : 46.999995419383 electrons +N(Total) : 93.999990838766 electrons +E(X) : -82.101662103663 Eh +E(C) : -3.180276878796 Eh +E(XC) : -85.281938982459 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0932e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1845e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3806e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.6093e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4776e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4382e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022661338 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.489070193029 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000238067 0.000129367 -0.000029807 + 2 C : -0.000278286 -0.000061975 -0.000000950 + 3 O : -0.000202930 -0.000163726 0.000016564 + 4 C : -0.000280296 -0.000146672 0.000012976 + 5 C : -0.000198682 0.000089526 -0.000022838 + 6 C : -0.000077928 0.000105760 -0.000022560 + 7 C : -0.000021415 0.000379729 -0.000066560 + 8 C : 0.000175693 0.000357606 -0.000056730 + 9 C : 0.000292251 0.000062330 -0.000003483 + 10 O : 0.000403072 0.000057518 0.000002059 + 11 C : 0.000250224 -0.000208599 0.000046424 + 12 O : 0.000186127 -0.000357531 0.000068003 + 13 C : 0.000023771 -0.000243947 0.000038166 + 14 H : -0.000055937 0.000003451 -0.000002241 + 15 H : -0.000071550 -0.000091416 0.000011595 + 16 H : -0.000070856 0.000063428 -0.000013525 + 17 H : -0.000014761 0.000136155 -0.000024088 + 18 H : 0.000054415 0.000113250 -0.000017859 + 19 H : 0.000076054 0.000000969 0.000002746 + 20 H : 0.000043427 -0.000088117 0.000043823 + 21 H : 0.000005676 -0.000137107 0.000018285 + +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 ... 0.0011793529 +RMS gradient ... 0.0001485845 +MAX gradient ... 0.0004030716 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002949219 0.001224230 -0.001066386 + 2 C : -0.006207807 -0.001781250 0.001053972 + 3 O : 0.001171109 0.000186843 -0.000744233 + 4 C : 0.000261569 0.000042065 0.000069471 + 5 C : 0.002737415 0.001192119 -0.000283093 + 6 C : -0.001439295 -0.000446353 -0.000102187 + 7 C : 0.000489076 0.001347496 -0.000094446 + 8 C : -0.001259711 0.001540953 -0.000657974 + 9 C : 0.001109006 -0.002009689 0.001064453 + 10 O : 0.000588242 0.002464823 0.000309819 + 11 C : 0.001509442 0.000019492 0.002447174 + 12 O : -0.001159646 -0.003158565 -0.002996772 + 13 C : -0.001113858 -0.000045233 -0.001353404 + 14 H : -0.000628187 -0.000870386 0.000839430 + 15 H : 0.000225653 -0.000194531 0.000123324 + 16 H : 0.000067148 0.000151929 -0.000064455 + 17 H : 0.000061364 0.000069403 0.000028910 + 18 H : 0.000181545 0.000180709 0.000014179 + 19 H : -0.001123331 -0.001262814 -0.000623907 + 20 H : 0.000659471 0.001906102 0.001841441 + 21 H : 0.000921577 -0.000557342 0.000194685 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000884202 0.0000577858 -0.0004296189 + +Norm of the Cartesian gradient ... 0.0115090124 +RMS gradient ... 0.0014499993 +MAX gradient ... 0.0062078072 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.758 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.055 sec ( 7.3%) +RI-J Coulomb gradient .... 0.219 sec ( 28.9%) +XC gradient .... 0.442 sec ( 58.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.489070193 Eh +Current gradient norm .... 0.011509012 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 .... 0.932815347 +Lowest eigenvalues of augmented Hessian: + -0.001331821 0.007346406 0.016407267 0.018769313 0.020354603 +Length of the computed step .... 0.386308744 +The final length of the internal step .... 0.386308744 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0400583506 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0551567753 RMS(Int)= 0.9192493840 + Iter 5: RMS(Cart)= 0.0000339183 RMS(Int)= 0.0000271786 + Iter 10: RMS(Cart)= 0.0000000460 RMS(Int)= 0.0000000386 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000765287 +Previously predicted energy change .... -0.000825207 +Actually observed energy change .... -0.001110891 +Ratio of predicted to observed change .... 1.346197170 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011108909 0.0000050000 NO + RMS gradient 0.0008637426 0.0001000000 NO + MAX gradient 0.0026375843 0.0003000000 NO + RMS step 0.0400583506 0.0020000000 NO + MAX step 0.2676268989 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0053 Max(Angles) 1.27 + Max(Dihed) 15.33 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,O 0) 1.3667 -0.000428 0.0053 1.3721 + 2. B(O 2,C 1) 1.2216 -0.000929 0.0012 1.2228 + 3. B(C 3,C 1) 1.4765 0.002638 -0.0008 1.4757 + 4. B(C 4,C 3) 1.3629 0.002502 -0.0053 1.3576 + 5. B(C 5,C 4) 1.4557 -0.000574 -0.0004 1.4553 + 6. B(C 6,C 5) 1.4190 0.001367 -0.0033 1.4158 + 7. B(C 7,C 6) 1.3977 -0.000127 -0.0003 1.3973 + 8. B(C 8,C 7) 1.4075 0.002120 -0.0036 1.4039 + 9. B(O 9,C 8) 1.3492 -0.000529 0.0047 1.3539 + 10. B(C 10,C 8) 1.4221 0.000675 -0.0004 1.4217 + 11. B(O 11,C 10) 1.3867 0.000552 0.0029 1.3896 + 12. B(C 12,C 10) 1.3917 0.000677 -0.0030 1.3887 + 13. B(C 12,C 5) 1.4201 0.000948 -0.0011 1.4190 + 14. B(H 13,O 0) 0.9818 0.000711 0.0020 0.9838 + 15. B(H 14,C 3) 1.1009 0.000280 -0.0004 1.1005 + 16. B(H 15,C 4) 1.1032 0.000116 -0.0007 1.1025 + 17. B(H 16,C 6) 1.1008 0.000022 -0.0005 1.1003 + 18. B(H 17,C 7) 1.0997 0.000244 -0.0012 1.0985 + 19. B(H 18,O 9) 0.9861 0.000820 0.0024 0.9884 + 20. B(H 19,O 11) 0.9760 0.000481 0.0010 0.9771 + 21. B(H 20,C 12) 1.1007 0.000114 -0.0011 1.0996 + 22. A(C 1,O 0,H 13) 104.10 -0.001735 -0.72 103.38 + 23. A(O 0,C 1,O 2) 122.35 0.001957 -0.60 121.74 + 24. A(O 2,C 1,C 3) 124.49 0.000297 0.17 124.66 + 25. A(O 0,C 1,C 3) 113.16 -0.002256 0.43 113.60 + 26. A(C 4,C 3,H 14) 122.17 -0.000665 0.37 122.54 + 27. A(C 1,C 3,C 4) 124.47 0.001030 0.10 124.57 + 28. A(C 1,C 3,H 14) 113.37 -0.000365 -0.48 112.89 + 29. A(C 3,C 4,C 5) 127.55 0.000445 0.10 127.65 + 30. A(C 3,C 4,H 15) 116.99 -0.000092 0.05 117.03 + 31. A(C 5,C 4,H 15) 115.46 -0.000353 -0.15 115.32 + 32. A(C 6,C 5,C 12) 117.90 0.000032 0.11 118.00 + 33. A(C 4,C 5,C 6) 119.15 -0.000335 0.03 119.17 + 34. A(C 4,C 5,C 12) 122.95 0.000303 -0.13 122.82 + 35. A(C 5,C 6,C 7) 121.83 -0.000200 0.05 121.87 + 36. A(C 7,C 6,H 16) 119.39 0.000012 0.01 119.40 + 37. A(C 5,C 6,H 16) 118.78 0.000188 -0.06 118.72 + 38. A(C 8,C 7,H 17) 118.65 -0.000095 -0.16 118.50 + 39. A(C 6,C 7,H 17) 121.66 0.000053 0.12 121.78 + 40. A(C 6,C 7,C 8) 119.69 0.000043 0.03 119.72 + 41. A(O 9,C 8,C 10) 119.27 0.000179 -0.54 118.73 + 42. A(C 7,C 8,C 10) 119.16 0.000218 -0.26 118.90 + 43. A(C 7,C 8,O 9) 121.57 -0.000396 0.81 122.37 + 44. A(C 8,O 9,H 18) 104.36 -0.002628 -0.61 103.75 + 45. A(C 8,C 10,C 12) 120.83 -0.000522 0.41 121.24 + 46. A(C 8,C 10,O 11) 115.12 0.001683 -1.27 113.85 + 47. A(O 11,C 10,C 12) 123.98 -0.001173 0.83 124.80 + 48. A(C 10,O 11,H 19) 108.40 -0.002034 -0.11 108.29 + 49. A(C 10,C 12,H 20) 118.13 -0.001346 0.76 118.89 + 50. A(C 5,C 12,H 20) 121.29 0.000919 -0.42 120.87 + 51. A(C 5,C 12,C 10) 120.58 0.000427 -0.34 120.25 + 52. D(O 2,C 1,O 0,H 13) 1.81 0.000803 0.30 2.11 + 53. D(C 3,C 1,O 0,H 13) -178.50 0.000449 1.61 -176.89 + 54. D(H 14,C 3,C 1,O 0) 179.50 0.000032 0.04 179.54 + 55. D(C 4,C 3,C 1,O 0) -0.76 0.000012 0.01 -0.75 + 56. D(C 4,C 3,C 1,O 2) 178.92 -0.000345 1.39 180.32 + 57. D(H 14,C 3,C 1,O 2) -0.82 -0.000326 1.43 0.61 + 58. D(C 5,C 4,C 3,C 1) -179.93 -0.000034 0.12 -179.82 + 59. D(H 15,C 4,C 3,H 14) 179.73 -0.000072 0.13 179.86 + 60. D(C 5,C 4,C 3,H 14) -0.22 -0.000054 0.07 -0.15 + 61. D(H 15,C 4,C 3,C 1) 0.01 -0.000052 0.18 0.19 + 62. D(C 12,C 5,C 4,H 15) -179.89 -0.000031 0.23 -179.66 + 63. D(C 6,C 5,C 4,H 15) -0.37 -0.000014 0.02 -0.35 + 64. D(C 12,C 5,C 4,C 3) 0.06 -0.000049 0.29 0.35 + 65. D(C 6,C 5,C 4,C 3) 179.58 -0.000032 0.07 179.65 + 66. D(C 7,C 6,C 5,C 4) -179.53 0.000121 -0.32 -179.85 + 67. D(H 16,C 6,C 5,C 12) 179.78 0.000052 -0.25 179.53 + 68. D(H 16,C 6,C 5,C 4) 0.24 0.000034 -0.04 0.20 + 69. D(C 7,C 6,C 5,C 12) 0.01 0.000138 -0.52 -0.52 + 70. D(H 17,C 7,C 6,H 16) 0.27 -0.000012 0.17 0.44 + 71. D(C 8,C 7,C 6,H 16) 179.65 0.000033 -0.22 179.43 + 72. D(C 8,C 7,C 6,C 5) -0.58 -0.000054 0.06 -0.52 + 73. D(H 17,C 7,C 6,C 5) -179.96 -0.000099 0.45 -179.51 + 74. D(C 10,C 8,C 7,H 17) 179.63 -0.000068 0.13 179.76 + 75. D(C 10,C 8,C 7,C 6) 0.23 -0.000113 0.51 0.73 + 76. D(O 9,C 8,C 7,H 17) -0.36 -0.000112 0.55 0.19 + 77. D(O 9,C 8,C 7,C 6) -179.76 -0.000157 0.92 -178.84 + 78. D(H 18,O 9,C 8,C 10) 1.88 0.000659 -1.37 0.51 + 79. D(H 18,O 9,C 8,C 7) -178.14 0.000703 -1.78 -179.92 + 80. D(C 12,C 10,C 8,C 7) 0.71 0.000196 -0.58 0.13 + 81. D(O 11,C 10,C 8,O 9) -2.32 -0.000032 -0.80 -3.12 + 82. D(O 11,C 10,C 8,C 7) 177.70 -0.000075 -0.40 177.30 + 83. D(C 12,C 10,C 8,O 9) -179.31 0.000239 -0.98 -180.29 + 84. D(H 19,O 11,C 10,C 12) -56.14 -0.002277 15.33 -40.81 + 85. D(H 19,O 11,C 10,C 8) 126.97 -0.002023 15.17 142.14 + 86. D(H 20,C 12,C 10,O 11) 1.77 0.000107 -0.04 1.73 + 87. D(H 20,C 12,C 10,C 8) 178.48 -0.000098 0.04 178.52 + 88. D(C 5,C 12,C 10,O 11) -178.01 0.000090 0.03 -177.98 + 89. D(C 5,C 12,C 10,C 8) -1.30 -0.000115 0.11 -1.19 + 90. D(H 20,C 12,C 5,C 6) -178.84 -0.000056 0.50 -178.34 + 91. D(H 20,C 12,C 5,C 4) 0.68 -0.000041 0.29 0.97 + 92. D(C 10,C 12,C 5,C 6) 0.93 -0.000045 0.43 1.36 + 93. D(C 10,C 12,C 5,C 4) -179.55 -0.000030 0.22 -179.33 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.464 %) +Internal coordinates : 0.000 s ( 0.537 %) +B/P matrices and projection : 0.002 s (57.063 %) +Hessian update/contruction : 0.000 s (11.003 %) +Making the step : 0.001 s (22.469 %) +Converting the step to Cartesian: 0.000 s ( 1.927 %) +Storing new data : 0.000 s ( 0.586 %) +Checking convergence : 0.000 s ( 0.512 %) +Final printing : 0.000 s ( 5.392 %) +Total time : 0.004 s + +Time for energy+gradient : 6.261 s +Time for complete geometry iter : 6.960 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.255866 0.636952 -0.459139 + C -3.779072 -0.627292 -0.220597 + O -4.530152 -1.580992 -0.073790 + C -2.307266 -0.698008 -0.139633 + C -1.475194 0.363158 -0.297043 + C -0.021216 0.369637 -0.234873 + C 0.672639 1.587483 -0.434541 + C 2.067508 1.657869 -0.390106 + C 2.814938 0.498176 -0.130462 + O 4.166516 0.509145 -0.052689 + C 2.129129 -0.731342 0.067075 + O 2.970920 -1.820547 0.256757 + C 0.743584 -0.801383 0.004808 + H -5.232408 0.520778 -0.432043 + H -1.937945 -1.715324 0.059754 + H -1.942949 1.341519 -0.495882 + H 0.091543 2.501390 -0.629081 + H 2.603994 2.605080 -0.537575 + H 4.398694 -0.433141 0.134744 + H 2.568178 -2.406205 0.927153 + H 0.254425 -1.776954 0.139353 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.042422 1.203666 -0.867648 + 1 C 6.0000 0 12.011 -7.141410 -1.185410 -0.416868 + 2 O 8.0000 0 15.999 -8.560746 -2.987642 -0.139443 + 3 C 6.0000 0 12.011 -4.360101 -1.319044 -0.263868 + 4 C 6.0000 0 12.011 -2.787713 0.686270 -0.561331 + 5 C 6.0000 0 12.011 -0.040092 0.698512 -0.443845 + 6 C 6.0000 0 12.011 1.271103 2.999909 -0.821163 + 7 C 6.0000 0 12.011 3.907023 3.132918 -0.737193 + 8 C 6.0000 0 12.011 5.319462 0.941417 -0.246537 + 9 O 8.0000 0 15.999 7.873574 0.962144 -0.099567 + 10 C 6.0000 0 12.011 4.023470 -1.382035 0.126754 + 11 O 8.0000 0 15.999 5.614225 -3.440335 0.485201 + 12 C 6.0000 0 12.011 1.405170 -1.514395 0.009085 + 13 H 1.0000 0 1.008 -9.887818 0.984127 -0.816444 + 14 H 1.0000 0 1.008 -3.662185 -3.241492 0.112919 + 15 H 1.0000 0 1.008 -3.671642 2.535104 -0.937080 + 16 H 1.0000 0 1.008 0.172991 4.726943 -1.188791 + 17 H 1.0000 0 1.008 4.920835 4.922888 -1.015869 + 18 H 1.0000 0 1.008 8.312327 -0.818518 0.254630 + 19 H 1.0000 0 1.008 4.853154 -4.547069 1.752065 + 20 H 1.0000 0 1.008 0.480793 -3.357957 0.263339 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.372060279192 0.00000000 0.00000000 + O 2 1 0 1.222790874466 121.74063275 0.00000000 + C 2 1 3 1.475726282894 113.59518712 181.02178359 + C 4 2 1 1.357643125315 124.57155235 359.25073975 + C 5 4 2 1.455321594660 127.65027953 180.18206222 + C 6 5 4 1.415786850553 119.17221997 179.65195829 + C 7 6 5 1.397350228262 121.87430785 180.14662790 + C 8 7 6 1.403906773642 119.71725569 359.47711794 + O 9 8 7 1.353858062997 122.37295648 181.15175865 + C 9 8 7 1.421643235438 118.89988120 0.72019763 + O 11 9 8 1.389589604127 113.86830648 177.27699079 + C 11 9 8 1.388710833387 121.24483201 0.12831645 + H 1 2 3 0.983801068128 103.37607532 2.09908513 + H 4 2 1 1.100492900025 112.88871004 179.54886300 + H 5 4 2 1.102506917607 117.03263762 0.18759175 + H 7 6 5 1.100338112659 118.72233340 0.19434771 + H 8 7 6 1.098532254596 121.78021007 180.47959340 + H 10 9 8 0.988403154714 103.74944041 180.08106196 + H 12 11 9 0.977050123518 108.28813228 142.15060305 + H 13 11 9 1.099599207391 118.88801343 178.52921130 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.592818166904 0.00000000 0.00000000 + O 2 1 0 2.310739871799 121.74063275 0.00000000 + C 2 1 3 2.788718523300 113.59518712 181.02178359 + C 4 2 1 2.565573694447 124.57155235 359.25073975 + C 5 4 2 2.750159250689 127.65027953 180.18206222 + C 6 5 4 2.675449411552 119.17221997 179.65195829 + C 7 6 5 2.640609244587 121.87430785 180.14662790 + C 8 7 6 2.652999319741 119.71725569 359.47711794 + O 9 8 7 2.558420963265 122.37295648 181.15175865 + C 9 8 7 2.686516375120 118.89988120 0.72019763 + O 11 9 8 2.625943790345 113.86830648 177.27699079 + C 11 9 8 2.624283154311 121.24483201 0.12831645 + H 1 2 3 1.859114589021 103.37607532 2.09908513 + H 4 2 1 2.079630193372 112.88871004 179.54886300 + H 5 4 2 2.083436135031 117.03263762 0.18759175 + H 7 6 5 2.079337687641 118.72233340 0.19434771 + H 8 7 6 2.075925110465 121.78021007 180.47959340 + H 10 9 8 1.867811272312 103.74944041 180.08106196 + H 12 11 9 1.846357152563 108.28813228 142.15060305 + H 13 11 9 2.077941359045 118.88801343 178.52921130 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4230 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10832 + la=0 lb=0: 1253 shell pairs + la=1 lb=0: 1540 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.863967409335 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.280e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104044 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4954 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -647.4570314969101901 0.00e+00 1.33e-03 2.14e-02 4.37e-02 0.700 0.2 + 2 -647.4600128535447539 -2.98e-03 1.21e-03 1.94e-02 3.18e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -647.4622355437910528 -2.22e-03 9.19e-04 1.42e-02 2.31e-02 0.700 0.2 + 4 -647.4637826049862497 -1.55e-03 2.24e-03 3.39e-02 1.61e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4673828654925956 -3.60e-03 9.44e-05 8.87e-04 5.60e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -647.4673849858739914 -2.12e-06 1.09e-04 1.02e-03 1.24e-04 0.2 + 7 -647.4673823487499931 2.64e-06 7.13e-05 6.15e-04 2.66e-04 0.1 + 8 -647.4673863084618688 -3.96e-06 4.42e-05 5.58e-04 7.68e-05 0.1 + 9 -647.4673855063748533 8.02e-07 3.19e-05 4.16e-04 1.66e-04 0.1 + 10 -647.4673864610080045 -9.55e-07 1.30e-05 1.33e-04 2.37e-05 0.1 + 11 -647.4673864015275058 5.95e-08 8.73e-06 1.15e-04 5.90e-05 0.1 + 12 -647.4673864685047420 -6.70e-08 4.69e-06 3.76e-05 6.47e-06 0.1 + 13 -647.4673864662423739 2.26e-09 2.88e-06 3.18e-05 1.17e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46738646990673 Eh -17618.48329 eV + +Components: +Nuclear Repulsion : 716.86396740933549 Eh 19506.86026 eV +Electronic Energy : -1364.33135387924222 Eh -37125.34356 eV +One Electron Energy: -2305.19433080239696 Eh -62727.52675 eV +Two Electron Energy: 940.86297692315486 Eh 25602.18319 eV + +Virial components: +Potential Energy : -1289.14837803178739 Eh -35079.51077 eV +Kinetic Energy : 641.68099156188066 Eh 17461.02748 eV +Virial Ratio : 2.00901755698566 + +DFT components: +N(Alpha) : 46.999998931709 electrons +N(Beta) : 46.999998931709 electrons +N(Total) : 93.999997863418 electrons +E(X) : -82.102874371662 Eh +E(C) : -3.180543545018 Eh +E(XC) : -85.283417916680 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2624e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1840e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8819e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.5987e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1720e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7077e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022684284 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.490070754276 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000240525 0.000128318 -0.000033047 + 2 C : -0.000279184 -0.000062309 -0.000000416 + 3 O : -0.000203067 -0.000163361 0.000020973 + 4 C : -0.000279909 -0.000147204 0.000014614 + 5 C : -0.000198349 0.000088325 -0.000024821 + 6 C : -0.000077833 0.000105503 -0.000024496 + 7 C : -0.000021184 0.000378273 -0.000072169 + 8 C : 0.000174627 0.000357549 -0.000060258 + 9 C : 0.000292884 0.000063934 -0.000001300 + 10 O : 0.000400838 0.000054647 0.000009891 + 11 C : 0.000251390 -0.000205017 0.000048261 + 12 O : 0.000193608 -0.000350830 0.000065892 + 13 C : 0.000023854 -0.000243771 0.000039653 + 14 H : -0.000054320 0.000002949 -0.000001826 + 15 H : -0.000072163 -0.000091086 0.000013050 + 16 H : -0.000070940 0.000063276 -0.000014497 + 17 H : -0.000015050 0.000135995 -0.000026048 + 18 H : 0.000054229 0.000113714 -0.000018971 + 19 H : 0.000076204 0.000001120 0.000004018 + 20 H : 0.000040490 -0.000093882 0.000042264 + 21 H : 0.000004398 -0.000136142 0.000019231 + +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 ... 0.0011782416 +RMS gradient ... 0.0001484445 +MAX gradient ... 0.0004008381 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002060803 0.004626819 -0.001317642 + 2 C : -0.001966525 -0.004261805 -0.001412074 + 3 O : -0.000902849 -0.000113289 0.000319352 + 4 C : 0.004377439 0.004160422 0.000688421 + 5 C : -0.000335144 -0.002783615 0.000373547 + 6 C : -0.000165169 -0.000121912 0.000190354 + 7 C : 0.001064346 -0.000321028 0.000109254 + 8 C : -0.002655881 0.000346342 -0.000810798 + 9 C : -0.001773940 -0.000688374 0.000084997 + 10 O : 0.004287089 0.003734425 0.000502832 + 11 C : -0.004361965 0.004590887 0.002399536 + 12 O : 0.004984568 -0.004435628 -0.004184412 + 13 C : -0.000564993 0.000171486 -0.001426026 + 14 H : -0.002192773 -0.001573262 0.001321830 + 15 H : -0.000395923 -0.000023090 0.000041693 + 16 H : 0.000408145 -0.000269504 0.000128325 + 17 H : 0.000101774 -0.000216595 0.000070952 + 18 H : 0.000130374 -0.000708978 0.000188318 + 19 H : -0.001942299 -0.003625659 -0.000055486 + 20 H : -0.000996721 0.001070906 0.002895223 + 21 H : 0.000839647 0.000441452 -0.000108196 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000872104 0.0000884502 -0.0003462503 + +Norm of the Cartesian gradient ... 0.0170688036 +RMS gradient ... 0.0021504671 +MAX gradient ... 0.0049845675 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.666 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 3.5%) +RI-J Coulomb gradient .... 0.159 sec ( 23.8%) +XC gradient .... 0.453 sec ( 68.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.490070754 Eh +Current gradient norm .... 0.017068804 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 .... 0.888496609 +Lowest eigenvalues of augmented Hessian: + -0.001530822 0.003951196 0.016408096 0.018770364 0.021849587 +Length of the computed step .... 0.516471506 +The final length of the internal step .... 0.440444393 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0456719560 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0648273243 RMS(Int)= 1.5913301315 + Iter 5: RMS(Cart)= 0.0000623758 RMS(Int)= 0.0000493739 + Iter 10: RMS(Cart)= 0.0000001423 RMS(Int)= 0.0000001170 +done +Storing new coordinates .... done +The predicted energy change is .... 0.067164117 +Previously predicted energy change .... -0.000765287 +Actually observed energy change .... -0.001000561 +Ratio of predicted to observed change .... 1.307432171 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010005612 0.0000050000 NO + RMS gradient 0.0013044347 0.0001000000 NO + MAX gradient 0.0051552770 0.0003000000 NO + RMS step 0.0456719560 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0041 Max(Angles) 1.10 + Max(Dihed) 17.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3721 0.002852 0.0032 1.3753 + 2. B(O 2,C 1) 1.2228 0.000683 0.0015 1.2243 + 3. B(C 3,C 1) 1.4757 0.002988 -0.0039 1.4718 + 4. B(C 4,C 3) 1.3576 -0.002831 -0.0040 1.3536 + 5. B(C 5,C 4) 1.4553 -0.001059 0.0005 1.4558 + 6. B(C 6,C 5) 1.4158 -0.000339 -0.0035 1.4123 + 7. B(C 7,C 6) 1.3974 -0.001286 0.0006 1.3979 + 8. B(C 8,C 7) 1.4039 0.000263 -0.0041 1.3998 + 9. B(O 9,C 8) 1.3539 0.002367 0.0035 1.3573 + 10. B(C 10,C 8) 1.4216 -0.001325 0.0004 1.4220 + 11. B(O 11,C 10) 1.3896 0.004875 -0.0023 1.3873 + 12. B(C 12,C 10) 1.3887 -0.000974 -0.0023 1.3864 + 13. B(C 12,C 5) 1.4190 -0.001044 -0.0006 1.4184 + 14. B(H 13,O 0) 0.9838 0.002400 0.0003 0.9841 + 15. B(H 14,C 3) 1.1005 -0.000102 -0.0005 1.0999 + 16. B(H 15,C 4) 1.1025 -0.000436 -0.0005 1.1020 + 17. B(H 16,C 6) 1.1003 -0.000245 -0.0003 1.1001 + 18. B(H 17,C 7) 1.0985 -0.000572 -0.0008 1.0978 + 19. B(H 18,O 9) 0.9884 0.002986 -0.0006 0.9878 + 20. B(H 19,O 11) 0.9771 0.001755 -0.0002 0.9768 + 21. B(H 20,C 12) 1.0996 -0.000779 -0.0004 1.0992 + 22. A(C 1,O 0,H 13) 103.38 -0.002821 -0.15 103.23 + 23. A(O 0,C 1,O 2) 121.74 -0.000576 -0.61 121.13 + 24. A(O 2,C 1,C 3) 124.66 0.000785 0.04 124.69 + 25. A(O 0,C 1,C 3) 113.60 -0.000228 0.56 114.15 + 26. A(C 4,C 3,H 14) 122.54 -0.000342 0.40 122.93 + 27. A(C 1,C 3,C 4) 124.57 0.001474 -0.13 124.45 + 28. A(C 1,C 3,H 14) 112.89 -0.001132 -0.27 112.62 + 29. A(C 3,C 4,C 5) 127.65 0.000581 -0.01 127.64 + 30. A(C 3,C 4,H 15) 117.03 -0.000032 0.05 117.08 + 31. A(C 5,C 4,H 15) 115.32 -0.000549 -0.03 115.28 + 32. A(C 6,C 5,C 12) 118.00 -0.000033 0.10 118.11 + 33. A(C 4,C 5,C 6) 119.17 -0.000170 0.06 119.23 + 34. A(C 4,C 5,C 12) 122.82 0.000202 -0.17 122.65 + 35. A(C 5,C 6,C 7) 121.87 0.000138 0.02 121.89 + 36. A(C 7,C 6,H 16) 119.40 -0.000034 0.02 119.43 + 37. A(C 5,C 6,H 16) 118.72 -0.000104 -0.04 118.68 + 38. A(C 8,C 7,H 17) 118.50 -0.000441 -0.09 118.41 + 39. A(C 6,C 7,H 17) 121.78 0.000536 0.02 121.80 + 40. A(C 6,C 7,C 8) 119.72 -0.000096 0.06 119.78 + 41. A(O 9,C 8,C 10) 118.73 -0.002319 -0.20 118.53 + 42. A(C 7,C 8,C 10) 118.90 -0.000426 -0.22 118.68 + 43. A(C 7,C 8,O 9) 122.37 0.002744 0.42 122.79 + 44. A(C 8,O 9,H 18) 103.75 -0.005155 0.45 104.20 + 45. A(C 8,C 10,C 12) 121.24 0.000620 0.32 121.57 + 46. A(C 8,C 10,O 11) 113.87 -0.001102 -1.10 112.77 + 47. A(O 11,C 10,C 12) 124.82 0.000463 0.80 125.62 + 48. A(C 10,O 11,H 19) 108.29 -0.003111 0.51 108.80 + 49. A(C 10,C 12,H 20) 118.89 -0.000465 0.85 119.74 + 50. A(C 5,C 12,H 20) 120.87 0.000673 -0.57 120.30 + 51. A(C 5,C 12,C 10) 120.24 -0.000208 -0.29 119.96 + 52. D(O 2,C 1,O 0,H 13) 2.10 0.000342 1.09 3.19 + 53. D(C 3,C 1,O 0,H 13) -176.88 0.001448 -2.38 -179.26 + 54. D(H 14,C 3,C 1,O 0) 179.55 -0.000632 2.66 182.20 + 55. D(C 4,C 3,C 1,O 0) -0.75 -0.000735 2.83 2.08 + 56. D(C 4,C 3,C 1,O 2) -179.69 0.000425 -0.86 -180.55 + 57. D(H 14,C 3,C 1,O 2) 0.61 0.000528 -1.03 -0.43 + 58. D(C 5,C 4,C 3,C 1) -179.82 0.000140 -0.16 -179.98 + 59. D(H 15,C 4,C 3,H 14) 179.86 -0.000023 0.18 180.04 + 60. D(C 5,C 4,C 3,H 14) -0.14 0.000026 0.02 -0.13 + 61. D(H 15,C 4,C 3,C 1) 0.19 0.000091 0.01 0.19 + 62. D(C 12,C 5,C 4,H 15) -179.66 0.000029 0.18 -179.47 + 63. D(C 6,C 5,C 4,H 15) -0.35 -0.000069 0.25 -0.11 + 64. D(C 12,C 5,C 4,C 3) 0.35 -0.000019 0.35 0.70 + 65. D(C 6,C 5,C 4,C 3) 179.65 -0.000117 0.41 180.06 + 66. D(C 7,C 6,C 5,C 4) -179.85 0.000105 -0.52 -180.37 + 67. D(H 16,C 6,C 5,C 12) 179.53 -0.000031 -0.13 179.40 + 68. D(H 16,C 6,C 5,C 4) 0.19 0.000060 -0.18 0.01 + 69. D(C 7,C 6,C 5,C 12) -0.52 0.000013 -0.47 -0.98 + 70. D(H 17,C 7,C 6,H 16) 0.43 0.000053 0.07 0.50 + 71. D(C 8,C 7,C 6,H 16) 179.43 -0.000066 -0.08 179.35 + 72. D(C 8,C 7,C 6,C 5) -0.52 -0.000111 0.26 -0.27 + 73. D(H 17,C 7,C 6,C 5) -179.52 0.000008 0.40 -179.12 + 74. D(C 10,C 8,C 7,H 17) 179.75 -0.000066 0.23 179.98 + 75. D(C 10,C 8,C 7,C 6) 0.72 0.000040 0.36 1.08 + 76. D(O 9,C 8,C 7,H 17) 0.18 0.000037 0.47 0.65 + 77. D(O 9,C 8,C 7,C 6) -178.85 0.000142 0.60 -178.25 + 78. D(H 18,O 9,C 8,C 10) 0.51 0.000588 -2.27 -1.76 + 79. D(H 18,O 9,C 8,C 7) -179.92 0.000493 -2.51 -182.43 + 80. D(C 12,C 10,C 8,C 7) 0.13 0.000131 -0.78 -0.65 + 81. D(O 11,C 10,C 8,O 9) -3.14 -0.000341 0.05 -3.09 + 82. D(O 11,C 10,C 8,C 7) 177.28 -0.000265 0.27 177.55 + 83. D(C 12,C 10,C 8,O 9) 179.71 0.000055 -0.99 178.72 + 84. D(H 19,O 11,C 10,C 12) -40.82 -0.002090 17.19 -23.63 + 85. D(H 19,O 11,C 10,C 8) 142.15 -0.001680 17.19 159.34 + 86. D(H 20,C 12,C 10,O 11) 1.71 0.000268 -0.57 1.14 + 87. D(H 20,C 12,C 10,C 8) 178.53 -0.000218 0.47 179.00 + 88. D(C 5,C 12,C 10,O 11) -178.01 0.000256 -0.46 -178.47 + 89. D(C 5,C 12,C 10,C 8) -1.19 -0.000230 0.58 -0.60 + 90. D(H 20,C 12,C 5,C 6) -178.35 0.000144 0.15 -178.20 + 91. D(H 20,C 12,C 5,C 4) 0.96 0.000046 0.20 1.16 + 92. D(C 10,C 12,C 5,C 6) 1.36 0.000153 0.03 1.39 + 93. D(C 10,C 12,C 5,C 4) -179.33 0.000055 0.09 -179.24 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.074 %) +Internal coordinates : 0.000 s ( 1.074 %) +B/P matrices and projection : 0.002 s (51.565 %) +Hessian update/contruction : 0.000 s ( 9.546 %) +Making the step : 0.001 s (21.762 %) +Converting the step to Cartesian: 0.000 s ( 3.284 %) +Storing new data : 0.000 s ( 0.952 %) +Checking convergence : 0.000 s ( 0.829 %) +Final printing : 0.000 s ( 9.791 %) +Total time : 0.003 s + +Time for energy+gradient : 5.583 s +Time for complete geometry iter : 6.072 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.255566 0.626403 -0.498242 + C -3.767983 -0.619820 -0.181054 + O -4.520222 -1.573640 -0.028441 + C -2.299702 -0.691082 -0.107790 + C -1.471994 0.364758 -0.287648 + C -0.017264 0.373712 -0.231485 + C 0.673796 1.586307 -0.447098 + C 2.068943 1.659865 -0.398999 + C 2.816748 0.508806 -0.124763 + O 4.170757 0.517080 -0.030052 + C 2.129327 -0.719540 0.077226 + O 2.989129 -1.788599 0.283141 + C 0.746132 -0.795054 0.019615 + H -5.230804 0.494959 -0.491816 + H -1.935730 -1.706107 0.109285 + H -1.940808 1.339254 -0.499747 + H 0.091339 2.496611 -0.652636 + H 2.604073 2.605854 -0.553350 + H 4.402734 -0.413466 0.206554 + H 2.500591 -2.502679 0.736588 + H 0.246500 -1.763622 0.162903 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.041855 1.183729 -0.941541 + 1 C 6.0000 0 12.011 -7.120455 -1.171290 -0.342142 + 2 O 8.0000 0 15.999 -8.541981 -2.973749 -0.053745 + 3 C 6.0000 0 12.011 -4.345807 -1.305955 -0.203694 + 4 C 6.0000 0 12.011 -2.781665 0.689292 -0.543577 + 5 C 6.0000 0 12.011 -0.032625 0.706214 -0.437443 + 6 C 6.0000 0 12.011 1.273289 2.997686 -0.844893 + 7 C 6.0000 0 12.011 3.909736 3.136691 -0.753999 + 8 C 6.0000 0 12.011 5.322882 0.961504 -0.235768 + 9 O 8.0000 0 15.999 7.881589 0.977140 -0.056790 + 10 C 6.0000 0 12.011 4.023845 -1.359733 0.145936 + 11 O 8.0000 0 15.999 5.648635 -3.379963 0.535060 + 12 C 6.0000 0 12.011 1.409986 -1.502435 0.037067 + 13 H 1.0000 0 1.008 -9.884786 0.935337 -0.929397 + 14 H 1.0000 0 1.008 -3.657999 -3.224076 0.206519 + 15 H 1.0000 0 1.008 -3.667595 2.530823 -0.944385 + 16 H 1.0000 0 1.008 0.172606 4.717911 -1.233303 + 17 H 1.0000 0 1.008 4.920985 4.924351 -1.045679 + 18 H 1.0000 0 1.008 8.319962 -0.781338 0.390331 + 19 H 1.0000 0 1.008 4.725433 -4.729378 1.391950 + 20 H 1.0000 0 1.008 0.465818 -3.332762 0.307843 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.375287614700 0.00000000 0.00000000 + O 2 1 0 1.224307055161 121.12283662 0.00000000 + C 2 1 3 1.471833251660 114.14389981 177.49793814 + C 4 2 1 1.353605260077 124.44592242 2.06485455 + C 5 4 2 1.455840472653 127.63936869 180.01803345 + C 6 5 4 1.412246380800 119.23230667 180.05874095 + C 7 6 5 1.397912925177 121.89023135 179.65648032 + C 8 7 6 1.399769637848 119.77847578 359.71836582 + O 9 8 7 1.357343063604 122.79121816 181.71200595 + C 9 8 7 1.422033470428 118.67836960 1.03768751 + O 11 9 8 1.387280976928 112.77627358 177.41721001 + C 11 9 8 1.386452236357 121.56168557 359.43905919 + H 1 2 3 0.984076702164 103.22679946 3.21486556 + H 4 2 1 1.099943253111 112.61923431 182.19413223 + H 5 4 2 1.102005024713 117.07800307 0.19112135 + H 7 6 5 1.100070091648 118.68204423 0.00000000 + H 8 7 6 1.097763104805 121.80404069 180.84399232 + H 10 9 8 0.987782041316 104.19605341 177.57234270 + H 12 11 9 0.976828049566 108.80031533 158.91434655 + H 13 11 9 1.099221229124 119.73838131 178.92886386 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.598916947157 0.00000000 0.00000000 + O 2 1 0 2.313605038082 121.12283662 0.00000000 + C 2 1 3 2.781361760436 114.14389981 177.49793814 + C 4 2 1 2.557943234980 124.44592242 2.06485455 + C 5 4 2 2.751139787993 127.63936869 180.01803345 + C 6 5 4 2.668758893334 119.23230667 180.05874095 + C 7 6 5 2.641672587653 121.89023135 179.65648032 + C 8 7 6 2.645181266112 119.77847578 359.71836582 + O 9 8 7 2.565006659989 122.79121816 181.71200595 + C 9 8 7 2.687253812379 118.67836960 1.03768751 + O 11 9 8 2.621581117192 112.77627358 177.41721001 + C 11 9 8 2.620015024477 121.56168557 359.43905919 + H 1 2 3 1.859635461862 103.22679946 3.21486556 + H 4 2 1 2.078591511233 112.61923431 182.19413223 + H 5 4 2 2.082487694912 117.07800307 0.19112135 + H 7 6 5 2.078831201333 118.68204423 0.00000000 + H 8 7 6 2.074471628005 121.80404069 180.84399232 + H 10 9 8 1.866637538092 104.19605341 177.57234270 + H 12 11 9 1.845937493612 108.80031533 158.91434655 + H 13 11 9 2.077227083636 119.73838131 178.92886386 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4231 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10845 + la=0 lb=0: 1256 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.19 + MB left = 4086.81 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.425430174623 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.262e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104031 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4954 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4550066744296828 0.00e+00 1.49e-03 3.02e-02 6.17e-02 0.700 0.2 + 2 -647.4587695175690669 -3.76e-03 1.34e-03 2.71e-02 4.45e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -647.4615824263711374 -2.81e-03 1.02e-03 1.98e-02 3.19e-02 0.700 0.2 + 4 -647.4635434463735919 -1.96e-03 2.47e-03 4.72e-02 2.23e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4681087974589673 -4.57e-03 1.05e-04 1.13e-03 6.82e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -647.4681120557492022 -3.26e-06 1.28e-04 1.17e-03 1.76e-04 0.1 + 7 -647.4681096300888612 2.43e-06 7.72e-05 8.83e-04 3.04e-04 0.1 + 8 -647.4681141152528880 -4.49e-06 4.67e-05 4.88e-04 9.65e-05 0.1 + 9 -647.4681134310307016 6.84e-07 3.02e-05 3.44e-04 2.29e-04 0.1 + 10 -647.4681142829662122 -8.52e-07 1.71e-05 1.53e-04 2.02e-05 0.1 + 11 -647.4681142171492638 6.58e-08 1.02e-05 1.03e-04 4.20e-05 0.1 + 12 -647.4681143024109815 -8.53e-08 7.06e-06 6.55e-05 1.19e-05 0.2 + 13 -647.4681142907380718 1.17e-08 4.25e-06 4.51e-05 1.96e-05 0.2 + 14 -647.4681143035667219 -1.28e-08 2.07e-06 1.66e-05 2.70e-06 0.2 + 15 -647.4681143038218352 -2.55e-10 1.15e-06 9.15e-06 3.88e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46811430487571 Eh -17618.50310 eV + +Components: +Nuclear Repulsion : 717.42543017462265 Eh 19522.13844 eV +Electronic Energy : -1364.89354447949836 Eh -37140.64154 eV +One Electron Energy: -2306.29240993763869 Eh -62757.40700 eV +Two Electron Energy: 941.39886545814022 Eh 25616.76546 eV + +Virial components: +Potential Energy : -1289.16886707987715 Eh -35080.06831 eV +Kinetic Energy : 641.70075277500155 Eh 17461.56521 eV +Virial Ratio : 2.00898761845757 + +DFT components: +N(Alpha) : 46.999994730665 electrons +N(Beta) : 46.999994730665 electrons +N(Total) : 93.999989461331 electrons +E(X) : -82.108308508823 Eh +E(C) : -3.180983389249 Eh +E(XC) : -85.289291898071 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5511e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.1528e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1466e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.8228e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.8835e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.4744e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022709725 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.490824029389 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000241624 0.000126560 -0.000040605 + 2 C : -0.000280351 -0.000061939 0.000002320 + 3 O : -0.000203415 -0.000163047 0.000025095 + 4 C : -0.000279957 -0.000146919 0.000020539 + 5 C : -0.000198480 0.000088073 -0.000023876 + 6 C : -0.000077088 0.000105527 -0.000025850 + 7 C : -0.000020626 0.000377050 -0.000077916 + 8 C : 0.000174030 0.000356847 -0.000064299 + 9 C : 0.000293144 0.000064472 0.000000087 + 10 O : 0.000399396 0.000054259 0.000015123 + 11 C : 0.000251806 -0.000202511 0.000049031 + 12 O : 0.000200965 -0.000344274 0.000066965 + 13 C : 0.000024155 -0.000243823 0.000041783 + 14 H : -0.000053720 0.000002498 -0.000002783 + 15 H : -0.000072990 -0.000090557 0.000015833 + 16 H : -0.000071181 0.000063163 -0.000015187 + 17 H : -0.000015181 0.000135818 -0.000028064 + 18 H : 0.000054225 0.000113873 -0.000020201 + 19 H : 0.000076405 0.000000618 0.000005052 + 20 H : 0.000037445 -0.000100857 0.000035865 + 21 H : 0.000003039 -0.000134832 0.000021088 + +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 ... 0.0011778082 +RMS gradient ... 0.0001483899 +MAX gradient ... 0.0003993964 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000092765 0.005065160 -0.004057294 + 2 C : 0.003774335 -0.002642064 0.006989507 + 3 O : -0.002461635 -0.000992775 -0.002492380 + 4 C : 0.006368118 0.005908975 -0.002098055 + 5 C : -0.003771072 -0.005771212 0.000752393 + 6 C : 0.001494842 0.000413601 0.000776878 + 7 C : 0.001124379 -0.002136101 0.000346624 + 8 C : -0.002859587 -0.001338658 -0.000533642 + 9 C : -0.003750931 0.000952444 -0.001102360 + 10 O : 0.006363356 0.002785594 0.000253532 + 11 C : -0.008871166 0.007112162 0.001301225 + 12 O : 0.008547659 -0.003176277 -0.003184288 + 13 C : 0.000175162 0.000345037 -0.001038541 + 14 H : -0.002608003 -0.001469250 0.000985954 + 15 H : -0.000876208 0.000112947 -0.000267793 + 16 H : 0.000568758 -0.000555521 0.000187394 + 17 H : 0.000045958 -0.000412466 0.000092512 + 18 H : 0.000058621 -0.001293916 0.000322377 + 19 H : -0.001691684 -0.004021893 0.001111378 + 20 H : -0.001731101 -0.000059130 0.002109443 + 21 H : 0.000192965 0.001173343 -0.000454865 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000837122 0.0000481455 -0.0003777332 + +Norm of the Cartesian gradient ... 0.0246048013 +RMS gradient ... 0.0030999136 +MAX gradient ... 0.0088711660 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.800 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.041 sec ( 5.2%) +RI-J Coulomb gradient .... 0.179 sec ( 22.4%) +XC gradient .... 0.542 sec ( 67.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.490824029 Eh +Current gradient norm .... 0.024604801 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 .... 0.943530309 +Lowest eigenvalues of augmented Hessian: + -0.001307890 0.003302348 0.016405817 0.018779712 0.022003275 +Length of the computed step .... 0.351113485 +The final length of the internal step .... 0.351113485 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0364087724 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0454865987 RMS(Int)= 1.1260377182 + Iter 5: RMS(Cart)= 0.0000151182 RMS(Int)= 0.0000119219 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000734564 +Previously predicted energy change .... 0.067164117 +Actually observed energy change .... -0.000753275 +Ratio of predicted to observed change .... 0.011215440 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007532751 0.0000050000 NO + RMS gradient 0.0019585642 0.0001000000 NO + MAX gradient 0.0072874746 0.0003000000 NO + RMS step 0.0364087724 0.0020000000 NO + MAX step 0.2465158345 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0070 Max(Angles) 1.30 + Max(Dihed) 14.12 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,O 0) 1.3753 0.004917 -0.0012 1.3741 + 2. B(O 2,C 1) 1.2243 0.001978 0.0009 1.2252 + 3. B(C 3,C 1) 1.4718 0.001310 -0.0043 1.4676 + 4. B(C 4,C 3) 1.3536 -0.007287 0.0003 1.3539 + 5. B(C 5,C 4) 1.4558 -0.000900 0.0010 1.4568 + 6. B(C 6,C 5) 1.4122 -0.002109 -0.0016 1.4106 + 7. B(C 7,C 6) 1.3979 -0.001740 0.0013 1.3992 + 8. B(C 8,C 7) 1.3998 -0.001993 -0.0020 1.3977 + 9. B(O 9,C 8) 1.3573 0.004748 -0.0003 1.3570 + 10. B(C 10,C 8) 1.4220 -0.003007 0.0017 1.4237 + 11. B(O 11,C 10) 1.3873 0.006557 -0.0070 1.3803 + 12. B(C 12,C 10) 1.3865 -0.002118 -0.0002 1.3863 + 13. B(C 12,C 5) 1.4184 -0.002826 0.0007 1.4191 + 14. B(H 13,O 0) 0.9841 0.002788 -0.0017 0.9824 + 15. B(H 14,C 3) 1.0999 -0.000445 -0.0003 1.0996 + 16. B(H 15,C 4) 1.1020 -0.000770 0.0000 1.1020 + 17. B(H 16,C 6) 1.1001 -0.000382 0.0001 1.1001 + 18. B(H 17,C 7) 1.0978 -0.001131 0.0001 1.0979 + 19. B(H 18,O 9) 0.9878 0.003654 -0.0035 0.9843 + 20. B(H 19,O 11) 0.9768 0.001886 -0.0012 0.9756 + 21. B(H 20,C 12) 1.0992 -0.001182 0.0005 1.0997 + 22. A(C 1,O 0,H 13) 103.23 -0.002438 0.49 103.72 + 23. A(O 0,C 1,O 2) 121.12 -0.003183 -0.20 120.92 + 24. A(O 2,C 1,C 3) 124.68 0.000884 -0.13 124.55 + 25. A(O 0,C 1,C 3) 114.14 0.002185 0.29 114.44 + 26. A(C 4,C 3,H 14) 122.93 0.000246 0.18 123.12 + 27. A(C 1,C 3,C 4) 124.45 0.001130 -0.28 124.17 + 28. A(C 1,C 3,H 14) 112.62 -0.001375 0.10 112.71 + 29. A(C 3,C 4,C 5) 127.64 0.000342 -0.10 127.53 + 30. A(C 3,C 4,H 15) 117.08 0.000108 0.01 117.09 + 31. A(C 5,C 4,H 15) 115.28 -0.000450 0.09 115.38 + 32. A(C 6,C 5,C 12) 118.11 -0.000151 0.06 118.17 + 33. A(C 4,C 5,C 6) 119.23 0.000170 0.04 119.28 + 34. A(C 4,C 5,C 12) 122.65 -0.000021 -0.11 122.55 + 35. A(C 5,C 6,C 7) 121.89 0.000547 -0.06 121.83 + 36. A(C 7,C 6,H 16) 119.43 -0.000080 0.03 119.46 + 37. A(C 5,C 6,H 16) 118.68 -0.000467 0.03 118.71 + 38. A(C 8,C 7,H 17) 118.41 -0.000663 0.05 118.46 + 39. A(C 6,C 7,H 17) 121.80 0.000786 -0.11 121.69 + 40. A(C 6,C 7,C 8) 119.78 -0.000128 0.06 119.84 + 41. A(O 9,C 8,C 10) 118.53 -0.003650 0.31 118.84 + 42. A(C 7,C 8,C 10) 118.68 -0.001245 -0.01 118.67 + 43. A(C 7,C 8,O 9) 122.79 0.004892 -0.31 122.48 + 44. A(C 8,O 9,H 18) 104.20 -0.004872 1.30 105.50 + 45. A(C 8,C 10,C 12) 121.56 0.001972 -0.04 121.53 + 46. A(C 8,C 10,O 11) 112.78 -0.004450 -0.17 112.61 + 47. A(O 11,C 10,C 12) 125.63 0.002461 0.24 125.87 + 48. A(C 10,O 11,H 19) 108.80 -0.002579 0.88 109.68 + 49. A(C 10,C 12,H 20) 119.74 0.000919 0.44 120.18 + 50. A(C 5,C 12,H 20) 120.30 0.000084 -0.41 119.89 + 51. A(C 5,C 12,C 10) 119.96 -0.001003 -0.03 119.93 + 52. D(O 2,C 1,O 0,H 13) 3.21 0.001965 -3.63 -0.41 + 53. D(C 3,C 1,O 0,H 13) -179.29 -0.000746 0.39 -178.90 + 54. D(H 14,C 3,C 1,O 0) -177.81 0.001571 -1.84 -179.64 + 55. D(C 4,C 3,C 1,O 0) 2.06 0.001494 -1.61 0.45 + 56. D(C 4,C 3,C 1,O 2) 179.46 -0.001444 2.65 182.11 + 57. D(H 14,C 3,C 1,O 2) -0.41 -0.001367 2.43 2.02 + 58. D(C 5,C 4,C 3,C 1) -179.98 -0.000041 -0.07 -180.05 + 59. D(H 15,C 4,C 3,H 14) -179.95 -0.000047 0.17 -179.78 + 60. D(C 5,C 4,C 3,H 14) -0.12 -0.000127 0.17 0.05 + 61. D(H 15,C 4,C 3,C 1) 0.19 0.000039 -0.07 0.12 + 62. D(C 12,C 5,C 4,H 15) -179.47 0.000051 0.02 -179.44 + 63. D(C 6,C 5,C 4,H 15) -0.11 -0.000155 0.44 0.33 + 64. D(C 12,C 5,C 4,C 3) 0.70 0.000129 0.02 0.72 + 65. D(C 6,C 5,C 4,C 3) -179.94 -0.000077 0.44 -179.50 + 66. D(C 7,C 6,C 5,C 4) 179.66 0.000031 -0.39 179.27 + 67. D(H 16,C 6,C 5,C 12) 179.40 -0.000120 0.12 179.52 + 68. D(H 16,C 6,C 5,C 4) 0.01 0.000075 -0.27 -0.26 + 69. D(C 7,C 6,C 5,C 12) -0.96 -0.000165 0.00 -0.96 + 70. D(H 17,C 7,C 6,H 16) 0.49 0.000128 -0.15 0.34 + 71. D(C 8,C 7,C 6,H 16) 179.36 -0.000183 0.21 179.57 + 72. D(C 8,C 7,C 6,C 5) -0.28 -0.000137 0.33 0.05 + 73. D(H 17,C 7,C 6,C 5) -179.16 0.000175 -0.03 -179.18 + 74. D(C 10,C 8,C 7,H 17) 179.95 -0.000059 0.20 180.15 + 75. D(C 10,C 8,C 7,C 6) 1.04 0.000226 -0.15 0.88 + 76. D(O 9,C 8,C 7,H 17) 0.62 0.000249 -0.01 0.62 + 77. D(O 9,C 8,C 7,C 6) -178.29 0.000534 -0.36 -178.65 + 78. D(H 18,O 9,C 8,C 10) -1.75 -0.000103 -1.07 -2.82 + 79. D(H 18,O 9,C 8,C 7) 177.57 -0.000395 -0.85 176.72 + 80. D(C 12,C 10,C 8,C 7) -0.56 -0.000045 -0.38 -0.94 + 81. D(O 11,C 10,C 8,O 9) -3.23 -0.000741 1.31 -1.92 + 82. D(O 11,C 10,C 8,C 7) 177.42 -0.000504 1.09 178.51 + 83. D(C 12,C 10,C 8,O 9) 178.79 -0.000282 -0.16 178.64 + 84. D(H 19,O 11,C 10,C 12) -23.21 -0.001469 14.12 -9.08 + 85. D(H 19,O 11,C 10,C 8) 158.91 -0.000967 12.61 171.53 + 86. D(H 20,C 12,C 10,O 11) 1.22 0.000379 -0.87 0.35 + 87. D(H 20,C 12,C 10,C 8) 178.93 -0.000288 0.70 179.63 + 88. D(C 5,C 12,C 10,O 11) -178.40 0.000422 -0.83 -179.23 + 89. D(C 5,C 12,C 10,C 8) -0.69 -0.000244 0.74 0.05 + 90. D(H 20,C 12,C 5,C 6) -178.19 0.000374 -0.51 -178.70 + 91. D(H 20,C 12,C 5,C 4) 1.17 0.000173 -0.10 1.07 + 92. D(C 10,C 12,C 5,C 6) 1.43 0.000333 -0.54 0.89 + 93. D(C 10,C 12,C 5,C 4) -179.21 0.000132 -0.13 -179.34 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.794 %) +Internal coordinates : 0.000 s ( 0.926 %) +B/P matrices and projection : 0.001 s (40.520 %) +Hessian update/contruction : 0.000 s ( 9.877 %) +Making the step : 0.001 s (29.277 %) +Converting the step to Cartesian: 0.000 s ( 3.748 %) +Storing new data : 0.000 s ( 0.926 %) +Checking convergence : 0.000 s ( 1.102 %) +Final printing : 0.000 s (12.743 %) +Total time : 0.002 s + +Time for energy+gradient : 5.909 s +Time for complete geometry iter : 6.465 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.252853 0.625279 -0.492586 + C -3.760922 -0.621911 -0.191350 + O -4.516365 -1.563904 0.016360 + C -2.297366 -0.694695 -0.110953 + C -1.471917 0.361226 -0.302331 + C -0.016488 0.372881 -0.239428 + C 0.673814 1.583258 -0.459360 + C 2.069553 1.658747 -0.396814 + C 2.816020 0.512175 -0.110806 + O 4.169251 0.529527 -0.011212 + C 2.128180 -0.717611 0.092579 + O 2.986039 -1.771933 0.332644 + C 0.745294 -0.793271 0.031761 + H -5.227093 0.498963 -0.487582 + H -1.934835 -1.705692 0.124929 + H -1.942555 1.331237 -0.530422 + H 0.092177 2.491076 -0.678155 + H 2.603770 2.604697 -0.555533 + H 4.425756 -0.385104 0.246536 + H 2.473568 -2.558833 0.597301 + H 0.236969 -1.756111 0.186614 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.036727 1.181606 -0.930852 + 1 C 6.0000 0 12.011 -7.107112 -1.175242 -0.361599 + 2 O 8.0000 0 15.999 -8.534692 -2.955351 0.030915 + 3 C 6.0000 0 12.011 -4.341393 -1.312784 -0.209671 + 4 C 6.0000 0 12.011 -2.781519 0.682618 -0.571323 + 5 C 6.0000 0 12.011 -0.031158 0.704643 -0.452453 + 6 C 6.0000 0 12.011 1.273324 2.991923 -0.868064 + 7 C 6.0000 0 12.011 3.910888 3.134577 -0.749870 + 8 C 6.0000 0 12.011 5.321506 0.967871 -0.209393 + 9 O 8.0000 0 15.999 7.878743 1.000661 -0.021188 + 10 C 6.0000 0 12.011 4.021678 -1.356088 0.174948 + 11 O 8.0000 0 15.999 5.642795 -3.348469 0.628606 + 12 C 6.0000 0 12.011 1.408401 -1.499064 0.060019 + 13 H 1.0000 0 1.008 -9.877774 0.942904 -0.921396 + 14 H 1.0000 0 1.008 -3.656308 -3.223291 0.236081 + 15 H 1.0000 0 1.008 -3.670898 2.515673 -1.002352 + 16 H 1.0000 0 1.008 0.174190 4.707452 -1.281526 + 17 H 1.0000 0 1.008 4.920412 4.922164 -1.049805 + 18 H 1.0000 0 1.008 8.363467 -0.727742 0.465885 + 19 H 1.0000 0 1.008 4.674366 -4.835493 1.128735 + 20 H 1.0000 0 1.008 0.447807 -3.318568 0.352648 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.374126096579 0.00000000 0.00000000 + O 2 1 0 1.225230070585 120.94679248 0.00000000 + C 2 1 3 1.467567826272 114.45887741 181.56973565 + C 4 2 1 1.353869375240 124.16689052 0.46318363 + C 5 4 2 1.456833481431 127.53493011 179.94732126 + C 6 5 4 1.410637689605 119.27590750 180.49754955 + C 7 6 5 1.399177241551 121.83507182 179.26659337 + C 8 7 6 1.397726555234 119.84363876 0.05909008 + O 9 8 7 1.357002074971 122.48661449 181.32352635 + C 9 8 7 1.423679074559 118.67224178 0.87583743 + O 11 9 8 1.380270809654 112.60580063 178.46846063 + C 11 9 8 1.386289453429 121.52247677 359.06260565 + H 1 2 3 0.982407318703 103.72148864 359.56151883 + H 4 2 1 1.099628833660 112.71410049 180.36999232 + H 5 4 2 1.102019972223 117.08917871 0.11611583 + H 7 6 5 1.100139764228 118.70669322 359.73865016 + H 8 7 6 1.097907947900 121.69547075 180.80629198 + H 10 9 8 0.984265977620 105.49881591 176.72496081 + H 12 11 9 0.975643585852 109.68207753 171.53518468 + H 13 11 9 1.099742905911 120.17829822 179.64353562 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.596721996008 0.00000000 0.00000000 + O 2 1 0 2.315349284450 120.94679248 0.00000000 + C 2 1 3 2.773301274609 114.45887741 181.56973565 + C 4 2 1 2.558442340307 124.16689052 0.46318363 + C 5 4 2 2.753016302631 127.53493011 179.94732126 + C 6 5 4 2.665718907541 119.27590750 180.49754955 + C 7 6 5 2.644061799347 121.83507182 179.26659337 + C 8 7 6 2.641320399501 119.84363876 0.05909008 + O 9 8 7 2.564362284857 122.48661449 181.32352635 + C 9 8 7 2.690363553512 118.67224178 0.87583743 + O 11 9 8 2.608333820892 112.60580063 178.46846063 + C 11 9 8 2.619707409325 121.52247677 359.06260565 + H 1 2 3 1.856480784308 103.72148864 359.56151883 + H 4 2 1 2.077997344581 112.71410049 180.36999232 + H 5 4 2 2.082515941613 117.08917871 0.11611583 + H 7 6 5 2.078962863427 118.70669322 359.73865016 + H 8 7 6 2.074745341786 121.69547075 180.80629198 + H 10 9 8 1.859993140638 105.49881591 176.72496081 + H 12 11 9 1.843699181576 109.68207753 171.53518468 + H 13 11 9 2.078212909895 120.17829822 179.64353562 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4232 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10849 + la=0 lb=0: 1256 shell pairs + la=1 lb=0: 1539 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.19 + MB left = 4086.81 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.777730614105 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.257e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104038 +Total number of batches ... 1637 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4954 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4605980880181733 0.00e+00 1.19e-03 2.61e-02 5.30e-02 0.700 0.2 + 2 -647.4629645849189501 -2.37e-03 1.05e-03 2.33e-02 3.84e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.4647351017471237 -1.77e-03 7.88e-04 1.69e-02 2.71e-02 0.700 0.1 + 4 -647.4659708409670884 -1.24e-03 1.92e-03 4.02e-02 1.91e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4688428371479176 -2.87e-03 9.68e-05 1.05e-03 6.87e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -647.4688432997526206 -4.63e-07 2.00e-04 3.14e-03 3.19e-04 0.2 + 7 -647.4688235856777965 1.97e-05 1.52e-04 2.47e-03 1.06e-03 0.2 + 8 -647.4688459324987662 -2.23e-05 3.87e-05 4.11e-04 7.66e-05 0.2 + 9 -647.4688453315637844 6.01e-07 2.70e-05 2.72e-04 1.72e-04 0.1 + 10 -647.4688460660016744 -7.34e-07 1.07e-05 9.90e-05 1.41e-05 0.1 + 11 -647.4688460230212286 4.30e-08 7.55e-06 7.99e-05 3.46e-05 0.1 + 12 -647.4688460764970159 -5.35e-08 2.94e-06 3.88e-05 6.68e-06 0.1 + 13 -647.4688460715805149 4.92e-09 1.88e-06 2.81e-05 1.42e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46884607776735 Eh -17618.52301 eV + +Components: +Nuclear Repulsion : 717.77773061410528 Eh 19531.72502 eV +Electronic Energy : -1365.24657669187263 Eh -37150.24803 eV +One Electron Energy: -2307.01019764266266 Eh -62776.93900 eV +Two Electron Energy: 941.76362095079003 Eh 25626.69096 eV + +Virial components: +Potential Energy : -1289.18240938001259 Eh -35080.43681 eV +Kinetic Energy : 641.71356330224523 Eh 17461.91380 eV +Virial Ratio : 2.00896861638066 + +DFT components: +N(Alpha) : 47.000001612417 electrons +N(Beta) : 47.000001612417 electrons +N(Total) : 94.000003224835 electrons +E(X) : -82.114038559174 Eh +E(C) : -3.181284936240 Eh +E(XC) : -85.295323495413 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.9165e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8064e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8822e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.8739e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4178e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3785e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022719643 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.491565721230 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000241087 0.000126761 -0.000040453 + 2 C : -0.000280812 -0.000062168 0.000001219 + 3 O : -0.000203852 -0.000162307 0.000030168 + 4 C : -0.000280064 -0.000147890 0.000018890 + 5 C : -0.000198705 0.000086988 -0.000029816 + 6 C : -0.000076088 0.000105443 -0.000029164 + 7 C : -0.000020297 0.000376586 -0.000082403 + 8 C : 0.000174230 0.000356095 -0.000065517 + 9 C : 0.000292996 0.000064725 0.000002794 + 10 O : 0.000399568 0.000057969 0.000017259 + 11 C : 0.000251358 -0.000202027 0.000052092 + 12 O : 0.000202766 -0.000341352 0.000074434 + 13 C : 0.000025267 -0.000243970 0.000044890 + 14 H : -0.000054545 0.000002612 -0.000002682 + 15 H : -0.000073479 -0.000090546 0.000016687 + 16 H : -0.000071423 0.000062748 -0.000016947 + 17 H : -0.000015136 0.000135564 -0.000029621 + 18 H : 0.000054327 0.000113625 -0.000020490 + 19 H : 0.000076554 -0.000000114 0.000005901 + 20 H : 0.000035767 -0.000105139 0.000028945 + 21 H : 0.000002656 -0.000133604 0.000023816 + +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 ... 0.0011785826 +RMS gradient ... 0.0001484874 +MAX gradient ... 0.0003995684 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002382321 0.004096052 -0.000055733 + 2 C : 0.008200857 -0.002951098 -0.002890831 + 3 O : -0.003009394 -0.000257952 0.001501392 + 4 C : 0.004509281 0.005150878 0.000409025 + 5 C : -0.005053028 -0.005255215 0.001153025 + 6 C : 0.002363937 0.000866541 0.000290040 + 7 C : 0.000508035 -0.002856594 0.000348160 + 8 C : -0.001526189 -0.002178653 0.000157028 + 9 C : -0.003426501 0.002306161 -0.001398727 + 10 O : 0.005202547 0.000310912 0.000189294 + 11 C : -0.008419071 0.005729395 -0.000545395 + 12 O : 0.006111325 -0.000947571 -0.001174836 + 13 C : 0.000990984 -0.000150206 -0.000109908 + 14 H : -0.001556878 -0.000654471 0.000151500 + 15 H : -0.000956757 0.000190904 -0.000156994 + 16 H : 0.000452921 -0.000486183 0.000265794 + 17 H : -0.000049873 -0.000392156 0.000040158 + 18 H : -0.000031246 -0.001125446 0.000276487 + 19 H : -0.000476253 -0.002024966 0.001310182 + 20 H : -0.000862728 -0.000609687 0.000778315 + 21 H : -0.000589649 0.001239356 -0.000537974 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000692227 0.0000780234 -0.0004258604 + +Norm of the Cartesian gradient ... 0.0211753447 +RMS gradient ... 0.0026678427 +MAX gradient ... 0.0084190709 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.731 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.039 sec ( 5.4%) +RI-J Coulomb gradient .... 0.224 sec ( 30.6%) +XC gradient .... 0.436 sec ( 59.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.491565721 Eh +Current gradient norm .... 0.021175345 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 .... 0.992463922 +Lowest eigenvalues of augmented Hessian: + -0.000863155 0.003764854 0.016406011 0.018761022 0.021474955 +Length of the computed step .... 0.123467657 +The final length of the internal step .... 0.123467657 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0128029997 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0229848919 RMS(Int)= 1.1254295007 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000438157 +Previously predicted energy change .... -0.000734564 +Actually observed energy change .... -0.000741692 +Ratio of predicted to observed change .... 1.009703683 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007416918 0.0000050000 NO + RMS gradient 0.0017552503 0.0001000000 NO + MAX gradient 0.0074090825 0.0003000000 NO + RMS step 0.0128029997 0.0020000000 NO + MAX step 0.0637617028 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0070 Max(Angles) 1.11 + Max(Dihed) 3.65 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3741 0.004505 -0.0052 1.3689 + 2. B(O 2,C 1) 1.2252 0.002311 -0.0007 1.2245 + 3. B(C 3,C 1) 1.4676 -0.001168 -0.0008 1.4668 + 4. B(C 4,C 3) 1.3539 -0.007409 0.0049 1.3587 + 5. B(C 5,C 4) 1.4568 -0.000221 0.0006 1.4574 + 6. B(C 6,C 5) 1.4106 -0.002750 0.0017 1.4124 + 7. B(C 7,C 6) 1.3992 -0.001150 0.0012 1.4004 + 8. B(C 8,C 7) 1.3977 -0.003025 0.0017 1.3995 + 9. B(O 9,C 8) 1.3570 0.004801 -0.0050 1.3520 + 10. B(C 10,C 8) 1.4237 -0.002412 0.0020 1.4257 + 11. B(O 11,C 10) 1.3803 0.004381 -0.0070 1.3733 + 12. B(C 12,C 10) 1.3863 -0.002207 0.0021 1.3884 + 13. B(C 12,C 5) 1.4191 -0.002878 0.0021 1.4211 + 14. B(H 13,O 0) 0.9824 0.001630 -0.0023 0.9801 + 15. B(H 14,C 3) 1.0996 -0.000522 0.0003 1.0999 + 16. B(H 15,C 4) 1.1020 -0.000678 0.0006 1.1027 + 17. B(H 16,C 6) 1.1001 -0.000304 0.0004 1.1005 + 18. B(H 17,C 7) 1.0979 -0.001024 0.0011 1.0990 + 19. B(H 18,O 9) 0.9843 0.002097 -0.0038 0.9805 + 20. B(H 19,O 11) 0.9756 0.001153 -0.0014 0.9743 + 21. B(H 20,C 12) 1.0997 -0.000889 0.0011 1.1008 + 22. A(C 1,O 0,H 13) 103.72 -0.000881 0.67 104.39 + 23. A(O 0,C 1,O 2) 120.95 -0.003936 0.45 121.39 + 24. A(O 2,C 1,C 3) 124.57 0.000573 -0.16 124.41 + 25. A(O 0,C 1,C 3) 114.46 0.003319 -0.25 114.21 + 26. A(C 4,C 3,H 14) 123.12 0.000772 -0.14 122.97 + 27. A(C 1,C 3,C 4) 124.17 0.000187 -0.20 123.96 + 28. A(C 1,C 3,H 14) 112.71 -0.000959 0.35 113.06 + 29. A(C 3,C 4,C 5) 127.53 -0.000102 -0.08 127.45 + 30. A(C 3,C 4,H 15) 117.09 0.000245 -0.05 117.04 + 31. A(C 5,C 4,H 15) 115.38 -0.000143 0.13 115.51 + 32. A(C 6,C 5,C 12) 118.18 -0.000111 0.00 118.18 + 33. A(C 4,C 5,C 6) 119.28 0.000401 -0.02 119.25 + 34. A(C 4,C 5,C 12) 122.55 -0.000291 0.02 122.57 + 35. A(C 5,C 6,C 7) 121.84 0.000740 -0.13 121.71 + 36. A(C 7,C 6,H 16) 119.46 -0.000107 0.02 119.48 + 37. A(C 5,C 6,H 16) 118.71 -0.000634 0.11 118.81 + 38. A(C 8,C 7,H 17) 118.46 -0.000524 0.15 118.60 + 39. A(C 6,C 7,H 17) 121.70 0.000584 -0.16 121.53 + 40. A(C 6,C 7,C 8) 119.84 -0.000063 0.02 119.87 + 41. A(O 9,C 8,C 10) 118.84 -0.002633 0.56 119.39 + 42. A(C 7,C 8,C 10) 118.67 -0.001598 0.27 118.94 + 43. A(C 7,C 8,O 9) 122.49 0.004229 -0.82 121.66 + 44. A(C 8,O 9,H 18) 105.50 -0.001862 1.11 106.61 + 45. A(C 8,C 10,C 12) 121.52 0.002386 -0.43 121.09 + 46. A(C 8,C 10,O 11) 112.61 -0.005050 0.88 113.49 + 47. A(O 11,C 10,C 12) 125.87 0.002662 -0.44 125.43 + 48. A(C 10,O 11,H 19) 109.68 -0.000634 0.59 110.27 + 49. A(C 10,C 12,H 20) 120.18 0.001872 -0.26 119.91 + 50. A(C 5,C 12,H 20) 119.88 -0.000511 -0.01 119.88 + 51. A(C 5,C 12,C 10) 119.94 -0.001361 0.27 120.21 + 52. D(O 2,C 1,O 0,H 13) -0.44 -0.000786 -0.77 -1.21 + 53. D(C 3,C 1,O 0,H 13) -178.87 0.000849 -1.66 -180.53 + 54. D(H 14,C 3,C 1,O 0) -179.63 -0.000720 0.09 -179.54 + 55. D(C 4,C 3,C 1,O 0) 0.46 -0.000814 0.30 0.77 + 56. D(C 4,C 3,C 1,O 2) -177.90 0.000968 -0.66 -178.56 + 57. D(H 14,C 3,C 1,O 2) 2.01 0.001062 -0.87 1.14 + 58. D(C 5,C 4,C 3,C 1) 179.95 0.000203 -0.21 179.73 + 59. D(H 15,C 4,C 3,H 14) -179.78 0.000086 -0.01 -179.79 + 60. D(C 5,C 4,C 3,H 14) 0.05 0.000101 0.02 0.07 + 61. D(H 15,C 4,C 3,C 1) 0.12 0.000187 -0.24 -0.12 + 62. D(C 12,C 5,C 4,H 15) -179.45 0.000072 -0.16 -179.60 + 63. D(C 6,C 5,C 4,H 15) 0.33 -0.000052 0.27 0.60 + 64. D(C 12,C 5,C 4,C 3) 0.72 0.000056 -0.18 0.54 + 65. D(C 6,C 5,C 4,C 3) -179.50 -0.000068 0.25 -179.26 + 66. D(C 7,C 6,C 5,C 4) 179.27 -0.000141 0.17 179.43 + 67. D(H 16,C 6,C 5,C 12) 179.53 -0.000125 0.30 179.83 + 68. D(H 16,C 6,C 5,C 4) -0.26 -0.000006 -0.11 -0.37 + 69. D(C 7,C 6,C 5,C 12) -0.95 -0.000260 0.57 -0.37 + 70. D(H 17,C 7,C 6,H 16) 0.33 0.000103 -0.28 0.05 + 71. D(C 8,C 7,C 6,H 16) 179.58 -0.000159 0.38 179.96 + 72. D(C 8,C 7,C 6,C 5) 0.06 -0.000020 0.10 0.16 + 73. D(H 17,C 7,C 6,C 5) -179.19 0.000241 -0.56 -179.75 + 74. D(C 10,C 8,C 7,H 17) -179.85 -0.000015 0.08 -179.76 + 75. D(C 10,C 8,C 7,C 6) 0.88 0.000230 -0.56 0.32 + 76. D(O 9,C 8,C 7,H 17) 0.60 0.000280 -0.56 0.04 + 77. D(O 9,C 8,C 7,C 6) -178.68 0.000525 -1.20 -179.88 + 78. D(H 18,O 9,C 8,C 10) -2.83 -0.000566 1.21 -1.62 + 79. D(H 18,O 9,C 8,C 7) 176.72 -0.000857 1.85 178.58 + 80. D(C 12,C 10,C 8,C 7) -0.94 -0.000207 0.32 -0.62 + 81. D(O 11,C 10,C 8,O 9) -1.96 -0.000678 2.00 0.04 + 82. D(O 11,C 10,C 8,C 7) 178.47 -0.000425 1.38 179.84 + 83. D(C 12,C 10,C 8,O 9) 178.63 -0.000460 0.95 179.58 + 84. D(H 19,O 11,C 10,C 12) -9.09 -0.000568 3.65 -5.44 + 85. D(H 19,O 11,C 10,C 8) 171.54 -0.000334 2.54 174.08 + 86. D(H 20,C 12,C 10,O 11) 0.32 0.000182 -0.74 -0.42 + 87. D(H 20,C 12,C 10,C 8) 179.64 -0.000114 0.48 180.13 + 88. D(C 5,C 12,C 10,O 11) -179.28 0.000239 -0.85 -180.13 + 89. D(C 5,C 12,C 10,C 8) 0.04 -0.000057 0.37 0.41 + 90. D(H 20,C 12,C 5,C 6) -178.72 0.000332 -0.92 -179.64 + 91. D(H 20,C 12,C 5,C 4) 1.06 0.000211 -0.50 0.56 + 92. D(C 10,C 12,C 5,C 6) 0.88 0.000285 -0.80 0.08 + 93. D(C 10,C 12,C 5,C 4) -179.34 0.000164 -0.38 -179.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.839 %) +Internal coordinates : 0.000 s ( 0.886 %) +B/P matrices and projection : 0.001 s (38.275 %) +Hessian update/contruction : 0.000 s (10.350 %) +Making the step : 0.001 s (31.282 %) +Converting the step to Cartesian: 0.000 s ( 3.170 %) +Storing new data : 0.000 s ( 0.979 %) +Checking convergence : 0.000 s ( 1.212 %) +Final printing : 0.000 s (12.960 %) +Total time : 0.002 s + +Time for energy+gradient : 5.609 s +Time for complete geometry iter : 6.114 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.244405 0.621096 -0.493485 + C -3.762854 -0.623549 -0.188619 + O -4.516543 -1.568530 0.007462 + C -2.300215 -0.699568 -0.108789 + C -1.473394 0.361478 -0.300470 + C -0.017526 0.373812 -0.234346 + C 0.672828 1.587096 -0.449219 + C 2.069855 1.660124 -0.386198 + C 2.816027 0.509457 -0.107522 + O 4.165747 0.539074 -0.035579 + C 2.131078 -0.723430 0.100892 + O 2.970495 -1.778368 0.362540 + C 0.745564 -0.792370 0.043781 + H -5.217461 0.506451 -0.518017 + H -1.933555 -1.708903 0.129143 + H -1.946449 1.330469 -0.531008 + H 0.092332 2.496052 -0.668221 + H 2.603852 2.606653 -0.549837 + H 4.454346 -0.370170 0.191059 + H 2.453804 -2.572720 0.588859 + H 0.236472 -1.754154 0.209767 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.020764 1.173702 -0.932551 + 1 C 6.0000 0 12.011 -7.110764 -1.178337 -0.356439 + 2 O 8.0000 0 15.999 -8.535029 -2.964093 0.014102 + 3 C 6.0000 0 12.011 -4.346776 -1.321991 -0.205582 + 4 C 6.0000 0 12.011 -2.784311 0.683094 -0.567807 + 5 C 6.0000 0 12.011 -0.033119 0.706402 -0.442851 + 6 C 6.0000 0 12.011 1.271460 2.999178 -0.848901 + 7 C 6.0000 0 12.011 3.911459 3.137180 -0.729809 + 8 C 6.0000 0 12.011 5.321520 0.962735 -0.203187 + 9 O 8.0000 0 15.999 7.872122 1.018703 -0.067234 + 10 C 6.0000 0 12.011 4.027154 -1.367085 0.190659 + 11 O 8.0000 0 15.999 5.613421 -3.360628 0.685101 + 12 C 6.0000 0 12.011 1.408911 -1.497363 0.082733 + 13 H 1.0000 0 1.008 -9.859572 0.957053 -0.978911 + 14 H 1.0000 0 1.008 -3.653889 -3.229358 0.244045 + 15 H 1.0000 0 1.008 -3.678255 2.514223 -1.003459 + 16 H 1.0000 0 1.008 0.174481 4.716854 -1.262754 + 17 H 1.0000 0 1.008 4.920567 4.925860 -1.039042 + 18 H 1.0000 0 1.008 8.417494 -0.699520 0.361049 + 19 H 1.0000 0 1.008 4.637017 -4.861737 1.112783 + 20 H 1.0000 0 1.008 0.446867 -3.314870 0.396402 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.368932410905 0.00000000 0.00000000 + O 2 1 0 1.224534036144 121.38538224 0.00000000 + C 2 1 3 1.466787580448 114.20598244 180.66305381 + C 4 2 1 1.358746709974 123.96230404 0.76112850 + C 5 4 2 1.457420757111 127.45060961 179.73203655 + C 6 5 4 1.412380120887 119.25084267 180.74286256 + C 7 6 5 1.400353738280 121.70716053 179.43285778 + C 8 7 6 1.399452233517 119.86811087 0.16639284 + O 9 8 7 1.351960818879 121.66078657 180.12785085 + C 9 8 7 1.425694064097 118.94568968 0.32468918 + O 11 9 8 1.373307034294 113.48327686 179.85406179 + C 11 9 8 1.388403592210 121.08826104 359.38369818 + H 1 2 3 0.980093127107 104.38674131 358.79831758 + H 4 2 1 1.099912980304 113.06299008 180.45646905 + H 5 4 2 1.102666238641 117.04350047 359.87768760 + H 7 6 5 1.100516665078 118.81338923 359.63510911 + H 8 7 6 1.099021027813 121.52985033 180.25389538 + H 10 9 8 0.980499451554 106.60880970 178.57863267 + H 12 11 9 0.974261920442 110.26819285 174.07215503 + H 13 11 9 1.100796893344 119.91365226 180.12429935 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.586907352458 0.00000000 0.00000000 + O 2 1 0 2.314033969977 121.38538224 0.00000000 + C 2 1 3 2.771826823684 114.20598244 180.66305381 + C 4 2 1 2.567659167217 123.96230404 0.76112850 + C 5 4 2 2.754126092831 127.45060961 179.73203655 + C 6 5 4 2.669011625470 119.25084267 180.74286256 + C 7 6 5 2.646285055963 121.70716053 179.43285778 + C 8 7 6 2.644581458851 119.86811087 0.16639284 + O 9 8 7 2.554835691473 121.66078657 180.12785085 + C 9 8 7 2.694171331901 118.94568968 0.32468918 + O 11 9 8 2.595174192602 113.48327686 179.85406179 + C 11 9 8 2.623702552629 121.08826104 359.38369818 + H 1 2 3 1.852107595970 104.38674131 358.79831758 + H 4 2 1 2.078534303919 113.06299008 180.45646905 + H 5 4 2 2.083737208152 117.04350047 359.87768760 + H 7 6 5 2.079675102814 118.81338923 359.63510911 + H 8 7 6 2.076848757987 121.52985033 180.25389538 + H 10 9 8 1.852875437898 106.60880970 178.57863267 + H 12 11 9 1.841088212344 110.26819285 174.07215503 + H 13 11 9 2.080204657492 119.91365226 180.12429935 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4231 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10845 + la=0 lb=0: 1256 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.19 + MB left = 4086.81 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.684723244621 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.272e-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 ... 0.007 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 ... 104035 +Total number of batches ... 1637 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4954 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4681147141420752 0.00e+00 5.44e-04 5.24e-03 1.05e-02 0.700 0.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization + Will do a full diagonalization + 2 -647.4684782754889056 -3.64e-04 4.96e-04 4.91e-03 7.76e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.4687533464434637 -2.75e-04 3.52e-04 3.39e-03 5.45e-03 0.700 0.1 + 4 -647.4689440802844729 -1.91e-04 8.27e-04 7.89e-03 3.82e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4693887047392309 -4.45e-04 3.19e-05 3.49e-04 2.32e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -647.4693886480924903 5.66e-08 6.66e-05 1.00e-03 1.18e-04 0.1 + 7 -647.4693864011701407 2.25e-06 5.17e-05 8.20e-04 3.61e-04 0.1 + 8 -647.4693889216600837 -2.52e-06 1.59e-05 1.43e-04 2.64e-05 0.1 + 9 -647.4693888258379957 9.58e-08 1.13e-05 1.09e-04 5.91e-05 0.1 + 10 -647.4693889421166659 -1.16e-07 5.92e-06 6.10e-05 1.08e-05 0.1 + 11 -647.4693889309046426 1.12e-08 4.08e-06 4.02e-05 2.10e-05 0.1 + 12 -647.4693889477969151 -1.69e-08 1.66e-06 1.09e-05 1.74e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46938894071423 Eh -17618.53778 eV + +Components: +Nuclear Repulsion : 717.68472324462073 Eh 19529.19416 eV +Electronic Energy : -1365.15411218533495 Eh -37147.73195 eV +One Electron Energy: -2306.84872386937150 Eh -62772.54507 eV +Two Electron Energy: 941.69461168403654 Eh 25624.81312 eV + +Virial components: +Potential Energy : -1289.17688317346347 Eh -35080.28644 eV +Kinetic Energy : 641.70749423274935 Eh 17461.74866 eV +Virial Ratio : 2.00897900485774 + +DFT components: +N(Alpha) : 47.000004522087 electrons +N(Beta) : 47.000004522087 electrons +N(Total) : 94.000009044174 electrons +E(X) : -82.115280985726 Eh +E(C) : -3.181234429955 Eh +E(XC) : -85.296515415681 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.6892e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0937e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6612e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3163e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7416e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4881e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022706377 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.492095317980 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000239110 0.000126843 -0.000040517 + 2 C : -0.000280270 -0.000062341 0.000000854 + 3 O : -0.000203671 -0.000162685 0.000029153 + 4 C : -0.000280634 -0.000148061 0.000018241 + 5 C : -0.000199456 0.000087530 -0.000030534 + 6 C : -0.000075951 0.000106461 -0.000029144 + 7 C : -0.000021103 0.000377844 -0.000081055 + 8 C : 0.000174994 0.000355676 -0.000064326 + 9 C : 0.000293060 0.000064590 0.000002084 + 10 O : 0.000401268 0.000062364 0.000010413 + 11 C : 0.000251031 -0.000204187 0.000053310 + 12 O : 0.000198852 -0.000343418 0.000079056 + 13 C : 0.000027163 -0.000244387 0.000047742 + 14 H : -0.000056073 0.000002796 -0.000003362 + 15 H : -0.000073525 -0.000090795 0.000016516 + 16 H : -0.000071545 0.000062527 -0.000017270 + 17 H : -0.000015151 0.000135491 -0.000029185 + 18 H : 0.000054380 0.000113008 -0.000020171 + 19 H : 0.000076873 -0.000000709 0.000004822 + 20 H : 0.000035344 -0.000105521 0.000027957 + 21 H : 0.000003525 -0.000133024 0.000025415 + +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 ... 0.0011802801 +RMS gradient ... 0.0001487013 +MAX gradient ... 0.0004012677 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002256424 0.000681087 0.000599948 + 2 C : 0.005597817 -0.000174734 -0.001404882 + 3 O : -0.001338770 0.000040541 0.000830106 + 4 C : 0.000502798 0.000970426 0.000136316 + 5 C : -0.002895781 -0.001497635 0.000430870 + 6 C : 0.001586827 0.000956141 -0.000243522 + 7 C : -0.000152669 -0.001607959 0.000220283 + 8 C : 0.000398899 -0.001076377 0.000528737 + 9 C : -0.000109703 0.002353651 0.000182590 + 10 O : 0.000627520 -0.001249037 -0.000011714 + 11 C : -0.003151164 0.002085638 -0.001685561 + 12 O : 0.000539254 -0.000496443 -0.000081587 + 13 C : 0.001252046 -0.001421042 0.000548453 + 14 H : 0.000293279 0.000046275 -0.000394077 + 15 H : -0.000583966 -0.000000180 -0.000074465 + 16 H : 0.000128963 -0.000079547 0.000072226 + 17 H : -0.000091875 -0.000095785 -0.000042516 + 18 H : -0.000076757 -0.000186882 -0.000031273 + 19 H : 0.000027764 0.000427505 0.000119456 + 20 H : 0.000414636 -0.000328852 0.000575891 + 21 H : -0.000712694 0.000653212 -0.000275280 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000527784 0.0000982183 -0.0004885520 + +Norm of the Cartesian gradient ... 0.0096489564 +RMS gradient ... 0.0012156542 +MAX gradient ... 0.0055978168 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.708 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.5%) +RI-J Coulomb gradient .... 0.197 sec ( 27.8%) +XC gradient .... 0.455 sec ( 64.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.492095318 Eh +Current gradient norm .... 0.009648956 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 .... 0.991625659 +Lowest eigenvalues of augmented Hessian: + -0.000230060 0.003568217 0.016402906 0.018595302 0.021939733 +Length of the computed step .... 0.130236111 +The final length of the internal step .... 0.130236111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0135048557 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0172223562 RMS(Int)= 1.1281821897 + Iter 5: RMS(Cart)= 0.0000000304 RMS(Int)= 0.0000000246 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000116981 +Previously predicted energy change .... -0.000438157 +Actually observed energy change .... -0.000529597 +Ratio of predicted to observed change .... 1.208692449 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005295967 0.0000050000 NO + RMS gradient 0.0007023930 0.0001000000 NO + MAX gradient 0.0025945652 0.0003000000 NO + RMS step 0.0135048557 0.0020000000 NO + MAX step 0.0911000084 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0036 Max(Angles) 0.38 + Max(Dihed) 5.22 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,O 0) 1.3689 0.001297 -0.0022 1.3667 + 2. B(O 2,C 1) 1.2245 0.000929 -0.0009 1.2236 + 3. B(C 3,C 1) 1.4668 -0.002241 0.0025 1.4693 + 4. B(C 4,C 3) 1.3587 -0.002595 0.0028 1.3616 + 5. B(C 5,C 4) 1.4574 0.000541 -0.0007 1.4568 + 6. B(C 6,C 5) 1.4124 -0.001309 0.0014 1.4138 + 7. B(C 7,C 6) 1.4004 -0.000058 0.0005 1.4008 + 8. B(C 8,C 7) 1.3995 -0.001671 0.0017 1.4011 + 9. B(O 9,C 8) 1.3520 0.000642 -0.0016 1.3503 + 10. B(C 10,C 8) 1.4257 0.000242 0.0005 1.4262 + 11. B(O 11,C 10) 1.3733 0.001309 -0.0036 1.3697 + 12. B(C 12,C 10) 1.3884 -0.001207 0.0014 1.3898 + 13. B(C 12,C 5) 1.4211 -0.000728 0.0014 1.4225 + 14. B(H 13,O 0) 0.9801 -0.000285 0.0001 0.9802 + 15. B(H 14,C 3) 1.0999 -0.000208 0.0004 1.1003 + 16. B(H 15,C 4) 1.1027 -0.000142 0.0003 1.1030 + 17. B(H 16,C 6) 1.1005 -0.000021 0.0001 1.1006 + 18. B(H 17,C 7) 1.0990 -0.000192 0.0005 1.0995 + 19. B(H 18,O 9) 0.9805 -0.000365 -0.0002 0.9803 + 20. B(H 19,O 11) 0.9743 0.000178 -0.0006 0.9737 + 21. B(H 20,C 12) 1.1008 -0.000284 0.0007 1.1014 + 22. A(C 1,O 0,H 13) 104.39 0.000177 -0.01 104.38 + 23. A(O 0,C 1,O 2) 121.39 -0.002037 0.38 121.76 + 24. A(O 2,C 1,C 3) 124.41 0.000119 -0.02 124.38 + 25. A(O 0,C 1,C 3) 114.21 0.001911 -0.35 113.85 + 26. A(C 4,C 3,H 14) 122.97 0.000885 -0.13 122.84 + 27. A(C 1,C 3,C 4) 123.96 -0.000635 0.07 124.03 + 28. A(C 1,C 3,H 14) 113.06 -0.000250 0.06 113.12 + 29. A(C 3,C 4,C 5) 127.45 -0.000310 0.05 127.50 + 30. A(C 3,C 4,H 15) 117.04 0.000234 -0.05 117.00 + 31. A(C 5,C 4,H 15) 115.51 0.000075 -0.01 115.50 + 32. A(C 6,C 5,C 12) 118.18 0.000184 -0.00 118.18 + 33. A(C 4,C 5,C 6) 119.25 0.000214 -0.04 119.21 + 34. A(C 4,C 5,C 12) 122.57 -0.000398 0.05 122.61 + 35. A(C 5,C 6,C 7) 121.71 0.000518 -0.12 121.58 + 36. A(C 7,C 6,H 16) 119.48 -0.000126 0.03 119.51 + 37. A(C 5,C 6,H 16) 118.81 -0.000392 0.10 118.91 + 38. A(C 8,C 7,H 17) 118.60 0.000114 -0.01 118.59 + 39. A(C 6,C 7,H 17) 121.53 0.000138 -0.05 121.48 + 40. A(C 6,C 7,C 8) 119.87 -0.000253 0.06 119.93 + 41. A(O 9,C 8,C 10) 119.39 -0.000579 0.18 119.57 + 42. A(C 7,C 8,C 10) 118.95 -0.000658 0.13 119.08 + 43. A(C 7,C 8,O 9) 121.66 0.001236 -0.31 121.35 + 44. A(C 8,O 9,H 18) 106.61 0.000287 0.15 106.76 + 45. A(C 8,C 10,C 12) 121.09 0.001158 -0.24 120.84 + 46. A(C 8,C 10,O 11) 113.48 -0.001421 0.25 113.73 + 47. A(O 11,C 10,C 12) 125.43 0.000261 -0.01 125.42 + 48. A(C 10,O 11,H 19) 110.27 0.001087 -0.08 110.19 + 49. A(C 10,C 12,H 20) 119.91 0.001471 -0.20 119.71 + 50. A(C 5,C 12,H 20) 119.88 -0.000520 0.03 119.91 + 51. A(C 5,C 12,C 10) 120.21 -0.000951 0.17 120.38 + 52. D(O 2,C 1,O 0,H 13) -1.20 -0.000691 0.97 -0.23 + 53. D(C 3,C 1,O 0,H 13) 179.46 -0.000012 0.25 179.71 + 54. D(H 14,C 3,C 1,O 0) -179.54 -0.000237 -0.03 -179.58 + 55. D(C 4,C 3,C 1,O 0) 0.76 -0.000231 -0.00 0.76 + 56. D(C 4,C 3,C 1,O 2) -178.55 0.000487 -0.76 -179.31 + 57. D(H 14,C 3,C 1,O 2) 1.14 0.000481 -0.79 0.35 + 58. D(C 5,C 4,C 3,C 1) 179.73 0.000050 -0.06 179.67 + 59. D(H 15,C 4,C 3,H 14) -179.79 0.000079 -0.09 -179.87 + 60. D(C 5,C 4,C 3,H 14) 0.07 0.000061 -0.03 0.04 + 61. D(H 15,C 4,C 3,C 1) -0.12 0.000068 -0.12 -0.24 + 62. D(C 12,C 5,C 4,H 15) -179.60 0.000007 -0.08 -179.68 + 63. D(C 6,C 5,C 4,H 15) 0.60 0.000055 -0.11 0.48 + 64. D(C 12,C 5,C 4,C 3) 0.54 0.000025 -0.14 0.40 + 65. D(C 6,C 5,C 4,C 3) -179.26 0.000073 -0.17 -179.43 + 66. D(C 7,C 6,C 5,C 4) 179.43 -0.000153 0.36 179.79 + 67. D(H 16,C 6,C 5,C 12) 179.83 -0.000041 0.14 179.97 + 68. D(H 16,C 6,C 5,C 4) -0.36 -0.000088 0.17 -0.19 + 69. D(C 7,C 6,C 5,C 12) -0.37 -0.000106 0.33 -0.04 + 70. D(H 17,C 7,C 6,H 16) 0.05 -0.000032 0.01 0.06 + 71. D(C 8,C 7,C 6,H 16) 179.96 0.000009 0.06 180.02 + 72. D(C 8,C 7,C 6,C 5) 0.17 0.000076 -0.13 0.03 + 73. D(H 17,C 7,C 6,C 5) -179.75 0.000034 -0.17 -179.92 + 74. D(C 10,C 8,C 7,H 17) -179.76 0.000095 -0.20 -179.96 + 75. D(C 10,C 8,C 7,C 6) 0.32 0.000054 -0.24 0.09 + 76. D(O 9,C 8,C 7,H 17) 0.04 0.000023 -0.10 -0.06 + 77. D(O 9,C 8,C 7,C 6) -179.87 -0.000017 -0.14 -180.01 + 78. D(H 18,O 9,C 8,C 10) -1.62 -0.000226 0.58 -1.04 + 79. D(H 18,O 9,C 8,C 7) 178.58 -0.000153 0.48 179.06 + 80. D(C 12,C 10,C 8,C 7) -0.62 -0.000169 0.40 -0.21 + 81. D(O 11,C 10,C 8,O 9) 0.05 0.000188 -0.11 -0.06 + 82. D(O 11,C 10,C 8,C 7) 179.85 0.000121 0.01 179.86 + 83. D(C 12,C 10,C 8,O 9) 179.58 -0.000103 0.29 179.87 + 84. D(H 19,O 11,C 10,C 12) -5.43 -0.000267 4.82 -0.61 + 85. D(H 19,O 11,C 10,C 8) 174.07 -0.000569 5.22 179.29 + 86. D(H 20,C 12,C 10,O 11) -0.41 -0.000220 0.26 -0.15 + 87. D(H 20,C 12,C 10,C 8) -179.88 0.000115 -0.12 -179.99 + 88. D(C 5,C 12,C 10,O 11) 179.88 -0.000194 0.16 180.04 + 89. D(C 5,C 12,C 10,C 8) 0.41 0.000141 -0.21 0.20 + 90. D(H 20,C 12,C 5,C 6) -179.63 0.000018 -0.25 -179.88 + 91. D(H 20,C 12,C 5,C 4) 0.57 0.000065 -0.28 0.29 + 92. D(C 10,C 12,C 5,C 6) 0.08 -0.000003 -0.15 -0.07 + 93. D(C 10,C 12,C 5,C 4) -179.72 0.000045 -0.18 -179.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.190 %) +Internal coordinates : 0.000 s ( 1.298 %) +B/P matrices and projection : 0.001 s (53.821 %) +Hessian update/contruction : 0.000 s (12.437 %) +Making the step : 0.001 s (18.061 %) +Converting the step to Cartesian: 0.000 s ( 2.091 %) +Storing new data : 0.000 s ( 2.884 %) +Checking convergence : 0.000 s ( 0.757 %) +Final printing : 0.000 s ( 7.462 %) +Total time : 0.003 s + +Time for energy+gradient : 5.274 s +Time for complete geometry iter : 5.803 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.240708 0.619038 -0.497671 + C -3.767671 -0.625419 -0.188752 + O -4.519684 -1.573022 -0.004875 + C -2.302643 -0.700400 -0.105389 + C -1.473020 0.361867 -0.298190 + C -0.018032 0.375123 -0.227663 + C 0.672324 1.588960 -0.448429 + C 2.070086 1.659472 -0.388422 + C 2.816623 0.508289 -0.104575 + O 4.164930 0.543605 -0.039518 + C 2.133281 -0.723682 0.117569 + O 2.967754 -1.776912 0.383211 + C 0.746288 -0.789681 0.059653 + H -5.214568 0.510248 -0.521472 + H -1.934699 -1.708734 0.136588 + H -1.945787 1.329984 -0.534434 + H 0.092859 2.497493 -0.672157 + H 2.605089 2.604756 -0.558987 + H 4.460972 -0.363694 0.184345 + H 2.448856 -2.586313 0.537101 + H 0.237748 -1.750977 0.234258 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.013776 1.169812 -0.940462 + 1 C 6.0000 0 12.011 -7.119867 -1.181872 -0.356690 + 2 O 8.0000 0 15.999 -8.540964 -2.972580 -0.009212 + 3 C 6.0000 0 12.011 -4.351365 -1.323565 -0.199157 + 4 C 6.0000 0 12.011 -2.783605 0.683830 -0.563497 + 5 C 6.0000 0 12.011 -0.034075 0.708880 -0.430221 + 6 C 6.0000 0 12.011 1.270509 3.002699 -0.847407 + 7 C 6.0000 0 12.011 3.911896 3.135947 -0.734011 + 8 C 6.0000 0 12.011 5.322646 0.960527 -0.197617 + 9 O 8.0000 0 15.999 7.870577 1.027264 -0.074678 + 10 C 6.0000 0 12.011 4.031316 -1.367560 0.222174 + 11 O 8.0000 0 15.999 5.608242 -3.357877 0.724164 + 12 C 6.0000 0 12.011 1.410280 -1.492281 0.112728 + 13 H 1.0000 0 1.008 -9.854105 0.964228 -0.985439 + 14 H 1.0000 0 1.008 -3.656052 -3.229040 0.258114 + 15 H 1.0000 0 1.008 -3.677004 2.513306 -1.009933 + 16 H 1.0000 0 1.008 0.175478 4.719577 -1.270194 + 17 H 1.0000 0 1.008 4.922904 4.922276 -1.056332 + 18 H 1.0000 0 1.008 8.430016 -0.687281 0.348362 + 19 H 1.0000 0 1.008 4.627667 -4.887424 1.014974 + 20 H 1.0000 0 1.008 0.449279 -3.308867 0.442684 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366700095241 0.00000000 0.00000000 + O 2 1 0 1.223635377148 121.76268928 0.00000000 + C 2 1 3 1.469312555235 113.85338257 179.93461171 + C 4 2 1 1.361564709847 124.03445561 0.75617291 + C 5 4 2 1.456757413465 127.50421085 179.67119375 + C 6 5 4 1.413763517156 119.20728311 180.56835719 + C 7 6 5 1.400825493313 121.58558073 179.79267561 + C 8 7 6 1.401109359876 119.93213936 0.03195734 + O 9 8 7 1.350337239713 121.35166038 180.01198543 + C 9 8 7 1.426203653262 119.07736395 0.09660472 + O 11 9 8 1.369746538032 113.73552943 179.89313983 + C 11 9 8 1.389769384956 120.84436104 359.78680694 + H 1 2 3 0.980206604466 104.37711328 359.76896058 + H 4 2 1 1.100305862946 113.12068572 180.42084156 + H 5 4 2 1.102981796745 116.99721593 359.75689664 + H 7 6 5 1.100575656946 118.90839797 359.81093674 + H 8 7 6 1.099491698592 121.47707216 180.08942401 + H 10 9 8 0.980278581871 106.75863218 179.05315370 + H 12 11 9 0.973687503840 110.19237698 179.28455209 + H 13 11 9 1.101448382415 119.71058607 179.99959359 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582688887210 0.00000000 0.00000000 + O 2 1 0 2.312335750587 121.76268928 0.00000000 + C 2 1 3 2.776598334526 113.85338257 179.93461171 + C 4 2 1 2.572984415223 124.03445561 0.75617291 + C 5 4 2 2.752872555009 127.50421085 179.67119375 + C 6 5 4 2.671625865554 119.20728311 180.56835719 + C 7 6 5 2.647176543776 121.58558073 179.79267561 + C 8 7 6 2.647712973839 119.93213936 0.03195734 + O 9 8 7 2.551767571493 121.35166038 180.01198543 + C 9 8 7 2.695134315862 119.07736395 0.09660472 + O 11 9 8 2.588445829768 113.73552943 179.89313983 + C 11 9 8 2.626283526876 120.84436104 359.78680694 + H 1 2 3 1.852322037101 104.37711328 359.76896058 + H 4 2 1 2.079276744515 113.12068572 180.42084156 + H 5 4 2 2.084333526549 116.99721593 359.75689664 + H 7 6 5 2.079786581289 118.90839797 359.81093674 + H 8 7 6 2.077738196859 121.47707216 180.08942401 + H 10 9 8 1.852458054685 106.75863218 179.05315370 + H 12 11 9 1.840002722278 110.19237698 179.28455209 + H 13 11 9 2.081435793415 119.71058607 179.99959359 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4229 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10839 + la=0 lb=0: 1254 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.491618744068 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.283e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104050 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4955 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -647.4684918606527617 0.00e+00 4.59e-04 9.97e-03 2.04e-02 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization + Will do a full diagonalization + 2 -647.4687885154738751 -2.97e-04 4.47e-04 9.33e-03 1.48e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -647.4690128374471669 -2.24e-04 3.21e-04 6.44e-03 1.01e-02 0.700 0.1 + 4 -647.4691681783336890 -1.55e-04 7.62e-04 1.50e-02 7.03e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -647.4695282899841686 -3.60e-04 2.09e-05 2.41e-04 2.00e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -647.4695282902176814 -2.34e-10 4.46e-05 7.26e-04 7.68e-05 0.2 + 7 -647.4695272813772817 1.01e-06 3.43e-05 5.67e-04 2.54e-04 0.1 + 8 -647.4695284171865524 -1.14e-06 9.20e-06 1.06e-04 1.57e-05 0.1 + 9 -647.4695283866714135 3.05e-08 6.15e-06 7.80e-05 3.42e-05 0.1 + 10 -647.4695284207565464 -3.41e-08 3.87e-06 5.95e-05 7.00e-06 0.1 + 11 -647.4695284215516722 -7.95e-10 2.59e-06 3.72e-05 1.20e-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 : -647.46952842201483 Eh -17618.54158 eV + +Components: +Nuclear Repulsion : 717.49161874406798 Eh 19523.93952 eV +Electronic Energy : -1364.96114716608281 Eh -37142.48110 eV +One Electron Energy: -2306.46605421499999 Eh -62762.13210 eV +Two Electron Energy: 941.50490704891718 Eh 25619.65100 eV + +Virial components: +Potential Energy : -1289.16606269721410 Eh -35079.99200 eV +Kinetic Energy : 641.69653427519927 Eh 17461.45042 eV +Virial Ratio : 2.00899645523773 + +DFT components: +N(Alpha) : 47.000006261370 electrons +N(Beta) : 47.000006261370 electrons +N(Total) : 94.000012522740 electrons +E(X) : -82.112965226580 Eh +E(C) : -3.181090841358 Eh +E(XC) : -85.294056067938 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.9513e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7151e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5926e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0003e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1951e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5836e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022694737 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.492223158854 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000238511 0.000126674 -0.000041066 + 2 C : -0.000279742 -0.000062498 0.000000410 + 3 O : -0.000203428 -0.000162840 0.000027744 + 4 C : -0.000280767 -0.000147868 0.000018095 + 5 C : -0.000199436 0.000087750 -0.000030608 + 6 C : -0.000076399 0.000106964 -0.000028287 + 7 C : -0.000021892 0.000378136 -0.000082178 + 8 C : 0.000175176 0.000355192 -0.000066109 + 9 C : 0.000293199 0.000064237 0.000001915 + 10 O : 0.000401501 0.000063534 0.000008570 + 11 C : 0.000250890 -0.000204974 0.000055869 + 12 O : 0.000197689 -0.000343175 0.000082383 + 13 C : 0.000027575 -0.000244071 0.000051663 + 14 H : -0.000056297 0.000002872 -0.000003446 + 15 H : -0.000073398 -0.000090823 0.000016563 + 16 H : -0.000071384 0.000062402 -0.000017646 + 17 H : -0.000015153 0.000135250 -0.000029649 + 18 H : 0.000054443 0.000112643 -0.000020894 + 19 H : 0.000076923 -0.000000635 0.000004450 + 20 H : 0.000035346 -0.000106216 0.000024715 + 21 H : 0.000003665 -0.000132553 0.000027509 + +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 ... 0.0011806098 +RMS gradient ... 0.0001487429 +MAX gradient ... 0.0004015012 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000352383 -0.000128332 0.000066157 + 2 C : 0.001268109 0.000351720 0.000226094 + 3 O : -0.000183886 0.000088126 0.000014945 + 4 C : -0.000455690 -0.000550696 -0.000116511 + 5 C : -0.000615270 0.000461348 -0.000019270 + 6 C : 0.000404308 0.001023614 -0.000322217 + 7 C : -0.000620211 -0.000394401 0.000178134 + 8 C : 0.000720425 -0.000294496 0.000126268 + 9 C : 0.001629465 0.001045099 -0.000038097 + 10 O : -0.000978127 -0.000676200 -0.000160915 + 11 C : -0.000667573 -0.000470964 -0.000153102 + 12 O : -0.001017021 0.000459696 -0.000206183 + 13 C : 0.001133822 -0.001692727 0.000609802 + 14 H : 0.000367016 -0.000174833 -0.000083719 + 15 H : -0.000437128 -0.000186120 -0.000007784 + 16 H : 0.000044961 0.000097488 -0.000064386 + 17 H : -0.000051326 0.000028567 -0.000044650 + 18 H : -0.000057610 0.000181943 -0.000033741 + 19 H : -0.000016093 0.000436061 0.000154952 + 20 H : 0.000537322 0.000130950 0.000018596 + 21 H : -0.000653111 0.000264157 -0.000144375 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000505467 0.0001067090 -0.0005218185 + +Norm of the Cartesian gradient ... 0.0043335629 +RMS gradient ... 0.0005459776 +MAX gradient ... 0.0016927271 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.932 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 2.4%) +RI-J Coulomb gradient .... 0.227 sec ( 24.4%) +XC gradient .... 0.643 sec ( 69.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.492223159 Eh +Current gradient norm .... 0.004333563 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999559862 +Lowest eigenvalues of augmented Hessian: + -0.000041008 0.004018477 0.016254652 0.018055976 0.021473460 +Length of the computed step .... 0.029679259 +The final length of the internal step .... 0.029679259 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0030775958 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0072686621 RMS(Int)= 1.4562945010 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000020522 +Previously predicted energy change .... -0.000116981 +Actually observed energy change .... -0.000127841 +Ratio of predicted to observed change .... 1.092831481 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001278409 0.0000050000 NO + RMS gradient 0.0003279812 0.0001000000 NO + MAX gradient 0.0011038062 0.0003000000 NO + RMS step 0.0030775958 0.0020000000 NO + MAX step 0.0132866234 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 0.28 + Max(Dihed) 0.76 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,O 0) 1.3667 -0.000287 -0.0003 1.3664 + 2. B(O 2,C 1) 1.2236 0.000050 -0.0003 1.2234 + 3. B(C 3,C 1) 1.4693 -0.001104 0.0018 1.4711 + 4. B(C 4,C 3) 1.3616 0.000375 0.0004 1.3620 + 5. B(C 5,C 4) 1.4568 0.000362 -0.0005 1.4563 + 6. B(C 6,C 5) 1.4138 -0.000310 0.0008 1.4145 + 7. B(C 7,C 6) 1.4008 0.000507 -0.0004 1.4004 + 8. B(C 8,C 7) 1.4011 -0.000295 0.0008 1.4019 + 9. B(O 9,C 8) 1.3503 -0.000999 0.0006 1.3509 + 10. B(C 10,C 8) 1.4262 0.000876 -0.0009 1.4254 + 11. B(O 11,C 10) 1.3697 -0.000785 0.0005 1.3703 + 12. B(C 12,C 10) 1.3898 -0.000328 0.0007 1.3905 + 13. B(C 12,C 5) 1.4225 0.000691 -0.0004 1.4221 + 14. B(H 13,O 0) 0.9802 -0.000342 0.0003 0.9805 + 15. B(H 14,C 3) 1.1003 0.000026 0.0001 1.1004 + 16. B(H 15,C 4) 1.1030 0.000079 -0.0000 1.1030 + 17. B(H 16,C 6) 1.1006 0.000061 -0.0001 1.1005 + 18. B(H 17,C 7) 1.0995 0.000135 -0.0001 1.0994 + 19. B(H 18,O 9) 0.9803 -0.000378 0.0004 0.9807 + 20. B(H 19,O 11) 0.9737 -0.000396 0.0003 0.9740 + 21. B(H 20,C 12) 1.1014 0.000047 0.0001 1.1015 + 22. A(C 1,O 0,H 13) 104.38 -0.000360 0.11 104.48 + 23. A(O 0,C 1,O 2) 121.76 -0.000349 0.14 121.91 + 24. A(O 2,C 1,C 3) 124.38 0.000090 -0.02 124.36 + 25. A(O 0,C 1,C 3) 113.85 0.000259 -0.12 113.74 + 26. A(C 4,C 3,H 14) 122.84 0.000721 -0.17 122.67 + 27. A(C 1,C 3,C 4) 124.03 -0.000459 0.08 124.11 + 28. A(C 1,C 3,H 14) 113.12 -0.000262 0.09 113.21 + 29. A(C 3,C 4,C 5) 127.50 -0.000103 0.02 127.52 + 30. A(C 3,C 4,H 15) 117.00 0.000138 -0.03 116.96 + 31. A(C 5,C 4,H 15) 115.50 -0.000035 0.01 115.51 + 32. A(C 6,C 5,C 12) 118.18 0.000296 -0.06 118.12 + 33. A(C 4,C 5,C 6) 119.21 -0.000012 -0.01 119.20 + 34. A(C 4,C 5,C 12) 122.61 -0.000284 0.06 122.68 + 35. A(C 5,C 6,C 7) 121.59 0.000146 -0.04 121.55 + 36. A(C 7,C 6,H 16) 119.51 -0.000044 0.01 119.51 + 37. A(C 5,C 6,H 16) 118.91 -0.000102 0.03 118.94 + 38. A(C 8,C 7,H 17) 118.59 0.000229 -0.03 118.56 + 39. A(C 6,C 7,H 17) 121.48 -0.000071 0.00 121.48 + 40. A(C 6,C 7,C 8) 119.93 -0.000158 0.03 119.96 + 41. A(O 9,C 8,C 10) 119.57 -0.000079 0.06 119.63 + 42. A(C 7,C 8,C 10) 119.08 -0.000153 0.06 119.14 + 43. A(C 7,C 8,O 9) 121.35 0.000232 -0.11 121.24 + 44. A(C 8,O 9,H 18) 106.76 0.000217 -0.02 106.74 + 45. A(C 8,C 10,C 12) 120.84 0.000483 -0.13 120.71 + 46. A(C 8,C 10,O 11) 113.74 -0.000604 0.21 113.94 + 47. A(O 11,C 10,C 12) 125.42 0.000121 -0.08 125.34 + 48. A(C 10,O 11,H 19) 110.19 0.000719 -0.17 110.02 + 49. A(C 10,C 12,H 20) 119.71 0.001050 -0.28 119.43 + 50. A(C 5,C 12,H 20) 119.91 -0.000436 0.14 120.04 + 51. A(C 5,C 12,C 10) 120.38 -0.000614 0.14 120.52 + 52. D(O 2,C 1,O 0,H 13) -0.23 -0.000070 0.34 0.11 + 53. D(C 3,C 1,O 0,H 13) 179.70 -0.000185 0.40 180.10 + 54. D(H 14,C 3,C 1,O 0) -179.58 0.000096 -0.29 -179.87 + 55. D(C 4,C 3,C 1,O 0) 0.76 0.000149 -0.40 0.36 + 56. D(C 4,C 3,C 1,O 2) -179.31 0.000030 -0.35 -179.66 + 57. D(H 14,C 3,C 1,O 2) 0.35 -0.000022 -0.23 0.12 + 58. D(C 5,C 4,C 3,C 1) 179.67 -0.000060 0.09 179.76 + 59. D(H 15,C 4,C 3,H 14) -179.88 0.000019 -0.07 -179.95 + 60. D(C 5,C 4,C 3,H 14) 0.04 0.000001 -0.02 0.01 + 61. D(H 15,C 4,C 3,C 1) -0.24 -0.000042 0.04 -0.20 + 62. D(C 12,C 5,C 4,H 15) -179.68 0.000017 -0.12 -179.81 + 63. D(C 6,C 5,C 4,H 15) 0.48 0.000045 -0.22 0.26 + 64. D(C 12,C 5,C 4,C 3) 0.40 0.000035 -0.17 0.23 + 65. D(C 6,C 5,C 4,C 3) -179.43 0.000063 -0.27 -179.70 + 66. D(C 7,C 6,C 5,C 4) 179.79 -0.000021 0.13 179.93 + 67. D(H 16,C 6,C 5,C 12) 179.97 -0.000004 0.03 180.00 + 68. D(H 16,C 6,C 5,C 4) -0.19 -0.000032 0.12 -0.07 + 69. D(C 7,C 6,C 5,C 12) -0.05 0.000007 0.04 -0.01 + 70. D(H 17,C 7,C 6,H 16) 0.07 0.000022 -0.04 0.03 + 71. D(C 8,C 7,C 6,H 16) -179.99 0.000007 -0.02 -180.00 + 72. D(C 8,C 7,C 6,C 5) 0.03 -0.000004 -0.03 0.00 + 73. D(H 17,C 7,C 6,C 5) -179.91 0.000010 -0.05 -179.96 + 74. D(C 10,C 8,C 7,H 17) -179.96 0.000009 -0.06 -180.02 + 75. D(C 10,C 8,C 7,C 6) 0.10 0.000023 -0.09 0.01 + 76. D(O 9,C 8,C 7,H 17) -0.04 0.000008 -0.05 -0.09 + 77. D(O 9,C 8,C 7,C 6) -179.99 0.000022 -0.07 -180.06 + 78. D(H 18,O 9,C 8,C 10) -1.03 -0.000224 0.76 -0.27 + 79. D(H 18,O 9,C 8,C 7) 179.05 -0.000223 0.75 179.80 + 80. D(C 12,C 10,C 8,C 7) -0.21 -0.000050 0.19 -0.02 + 81. D(O 11,C 10,C 8,O 9) -0.02 -0.000031 0.01 -0.01 + 82. D(O 11,C 10,C 8,C 7) 179.89 -0.000032 0.02 179.92 + 83. D(C 12,C 10,C 8,O 9) 179.87 -0.000049 0.18 180.05 + 84. D(H 19,O 11,C 10,C 12) -0.60 -0.000013 -0.42 -1.02 + 85. D(H 19,O 11,C 10,C 8) 179.28 -0.000032 -0.24 179.04 + 86. D(H 20,C 12,C 10,O 11) -0.12 -0.000023 0.14 0.02 + 87. D(H 20,C 12,C 10,C 8) 180.00 -0.000002 -0.06 179.94 + 88. D(C 5,C 12,C 10,O 11) -179.92 0.000032 0.02 -179.91 + 89. D(C 5,C 12,C 10,C 8) 0.20 0.000053 -0.18 0.01 + 90. D(H 20,C 12,C 5,C 6) -179.87 0.000021 -0.07 -179.94 + 91. D(H 20,C 12,C 5,C 4) 0.30 0.000049 -0.16 0.13 + 92. D(C 10,C 12,C 5,C 6) -0.07 -0.000031 0.07 -0.00 + 93. D(C 10,C 12,C 5,C 4) -179.90 -0.000003 -0.03 -179.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.742 %) +Internal coordinates : 0.000 s ( 0.906 %) +B/P matrices and projection : 0.001 s (34.734 %) +Hessian update/contruction : 0.000 s (11.084 %) +Making the step : 0.001 s (32.592 %) +Converting the step to Cartesian: 0.000 s ( 2.925 %) +Storing new data : 0.000 s ( 1.030 %) +Checking convergence : 0.000 s ( 1.319 %) +Final printing : 0.000 s (14.627 %) +Total time : 0.002 s + +Time for energy+gradient : 5.458 s +Time for complete geometry iter : 5.991 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.241649 0.619139 -0.492879 + C -3.769640 -0.627789 -0.193902 + O -4.519683 -1.578325 -0.019087 + C -2.302906 -0.700757 -0.107866 + C -1.472804 0.362344 -0.296851 + C -0.018383 0.375781 -0.225138 + C 0.672350 1.590007 -0.447518 + C 2.069810 1.659341 -0.389020 + C 2.816639 0.507541 -0.104641 + O 4.165671 0.544761 -0.043102 + C 2.134654 -0.723464 0.121507 + O 2.966434 -1.779263 0.388022 + C 0.746931 -0.787725 0.062641 + H -5.216211 0.513799 -0.514224 + H -1.932093 -1.708853 0.130973 + H -1.945841 1.330728 -0.531404 + H 0.093359 2.498759 -0.671312 + H 2.605517 2.603809 -0.561500 + H 4.463842 -0.364885 0.169838 + H 2.442422 -2.584648 0.547616 + H 0.241581 -1.750300 0.240039 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.015555 1.170003 -0.931407 + 1 C 6.0000 0 12.011 -7.123588 -1.186349 -0.366422 + 2 O 8.0000 0 15.999 -8.540963 -2.982602 -0.036069 + 3 C 6.0000 0 12.011 -4.351862 -1.324238 -0.203836 + 4 C 6.0000 0 12.011 -2.783197 0.684730 -0.560967 + 5 C 6.0000 0 12.011 -0.034738 0.710123 -0.425449 + 6 C 6.0000 0 12.011 1.270557 3.004678 -0.845686 + 7 C 6.0000 0 12.011 3.911374 3.135700 -0.735142 + 8 C 6.0000 0 12.011 5.322676 0.959113 -0.197743 + 9 O 8.0000 0 15.999 7.871976 1.029449 -0.081451 + 10 C 6.0000 0 12.011 4.033911 -1.367150 0.229615 + 11 O 8.0000 0 15.999 5.605747 -3.362321 0.733256 + 12 C 6.0000 0 12.011 1.411494 -1.488585 0.118375 + 13 H 1.0000 0 1.008 -9.857210 0.970940 -0.971743 + 14 H 1.0000 0 1.008 -3.651126 -3.229263 0.247503 + 15 H 1.0000 0 1.008 -3.677107 2.514712 -1.004209 + 16 H 1.0000 0 1.008 0.176423 4.721971 -1.268596 + 17 H 1.0000 0 1.008 4.923713 4.920487 -1.061081 + 18 H 1.0000 0 1.008 8.435440 -0.689532 0.320947 + 19 H 1.0000 0 1.008 4.615509 -4.884278 1.034845 + 20 H 1.0000 0 1.008 0.456522 -3.307588 0.453608 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366385355175 0.00000000 0.00000000 + O 2 1 0 1.223373503573 121.90611103 0.00000000 + C 2 1 3 1.471065822796 113.73386182 179.98729938 + C 4 2 1 1.361971704516 124.11516612 0.35745358 + C 5 4 2 1.456250351243 127.52368650 179.76445012 + C 6 5 4 1.414535032129 119.20107956 180.30243131 + C 7 6 5 1.400401315792 121.54829639 179.92626081 + C 8 7 6 1.401880452505 119.96101811 0.00000000 + O 9 8 7 1.350947257737 121.23722590 179.93909123 + C 9 8 7 1.425349303234 119.13534152 0.00000000 + O 11 9 8 1.370255419967 113.94573737 179.91521379 + C 11 9 8 1.390456795658 120.71215260 0.00000000 + H 1 2 3 0.980470401396 104.48225808 0.11352489 + H 4 2 1 1.100365488877 113.21211213 180.13040570 + H 5 4 2 1.102972631466 116.96386306 359.80287790 + H 7 6 5 1.100520376903 118.93922061 359.93187126 + H 8 7 6 1.099432757661 121.48079990 180.03449482 + H 10 9 8 0.980665636675 106.73553705 179.79918086 + H 12 11 9 0.974014145323 110.02375020 179.04434613 + H 13 11 9 1.101543766541 119.43462415 179.94769286 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582094114682 0.00000000 0.00000000 + O 2 1 0 2.311840881248 121.90611103 0.00000000 + C 2 1 3 2.779911530057 113.73386182 179.98729938 + C 4 2 1 2.573753523684 124.11516612 0.35745358 + C 5 4 2 2.751914346275 127.52368650 179.76445012 + C 6 5 4 2.673083817561 119.20107956 180.30243131 + C 7 6 5 2.646374964431 121.54829639 179.92626081 + C 8 7 6 2.649170127732 119.96101811 0.00000000 + O 9 8 7 2.552920338494 121.23722590 179.93909123 + C 9 8 7 2.693519828288 119.13534152 0.00000000 + O 11 9 8 2.589407477259 113.94573737 179.91521379 + C 11 9 8 2.627582544844 120.71215260 0.00000000 + H 1 2 3 1.852820541054 104.48225808 0.11352489 + H 4 2 1 2.079389421196 113.21211213 180.13040570 + H 5 4 2 2.084316206682 116.96386306 359.80287790 + H 7 6 5 2.079682117147 118.93922061 359.93187126 + H 8 7 6 2.077626814640 121.48079990 180.03449482 + H 10 9 8 1.853189482264 106.73553705 179.79918086 + H 12 11 9 1.840619985226 110.02375020 179.04434613 + H 13 11 9 2.081616043291 119.43462415 179.94769286 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4229 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10837 + la=0 lb=0: 1254 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.325522154250 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.280e-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 ... 104056 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4955 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4694289373088623 0.00e+00 1.45e-04 1.51e-03 5.25e-03 0.700 0.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization + Will do a full diagonalization + 2 -647.4694654976968877 -3.66e-05 1.40e-04 1.42e-03 4.07e-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 -647.4694936538290904 -2.82e-05 3.34e-04 3.30e-03 2.89e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -647.4695585377129419 -6.49e-05 6.07e-05 6.40e-04 8.84e-05 0.1 + 5 -647.4695569327840303 1.60e-06 4.50e-05 5.55e-04 2.92e-04 0.1 + 6 -647.4695588158564306 -1.88e-06 1.69e-05 1.50e-04 3.30e-05 0.1 + 7 -647.4695587000779824 1.16e-07 1.23e-05 1.13e-04 7.65e-05 0.1 + 8 -647.4695588378182265 -1.38e-07 7.83e-06 6.76e-05 1.65e-05 0.1 + 9 -647.4695588174114391 2.04e-08 5.53e-06 4.67e-05 3.41e-05 0.1 + 10 -647.4695588369287407 -1.95e-08 2.35e-06 2.96e-05 4.28e-06 0.1 + 11 -647.4695588382929827 -1.36e-09 1.52e-06 2.07e-05 8.27e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -647.46955883586054 Eh -17618.54241 eV + +Components: +Nuclear Repulsion : 717.32552215424960 Eh 19519.41981 eV +Electronic Energy : -1364.79508099011014 Eh -37137.96221 eV +One Electron Energy: -2306.13579901915682 Eh -62753.14540 eV +Two Electron Energy: 941.34071802904668 Eh 25615.18319 eV + +Virial components: +Potential Energy : -1289.15872116855326 Eh -35079.79223 eV +Kinetic Energy : 641.68916233269272 Eh 17461.24982 eV +Virial Ratio : 2.00900809432741 + +DFT components: +N(Alpha) : 47.000007484872 electrons +N(Beta) : 47.000007484872 electrons +N(Total) : 94.000014969745 electrons +E(X) : -82.111099256780 Eh +E(C) : -3.180912952973 Eh +E(XC) : -85.292012209753 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3642e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0734e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5217e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8858e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2693e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4237e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022689010 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.492247845780 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : -0.000238502 0.000126783 -0.000040068 + 2 C : -0.000279435 -0.000062765 -0.000000127 + 3 O : -0.000203182 -0.000163301 0.000026212 + 4 C : -0.000280708 -0.000147825 0.000017436 + 5 C : -0.000199409 0.000087927 -0.000030155 + 6 C : -0.000076737 0.000107223 -0.000027699 + 7 C : -0.000022068 0.000378124 -0.000082042 + 8 C : 0.000175157 0.000354898 -0.000066430 + 9 C : 0.000293231 0.000064196 0.000001574 + 10 O : 0.000401684 0.000063672 0.000007386 + 11 C : 0.000250920 -0.000205224 0.000056571 + 12 O : 0.000196572 -0.000343722 0.000083022 + 13 C : 0.000027740 -0.000243462 0.000052552 + 14 H : -0.000056407 0.000003019 -0.000003378 + 15 H : -0.000073248 -0.000090851 0.000016078 + 16 H : -0.000071316 0.000062422 -0.000017437 + 17 H : -0.000015160 0.000135210 -0.000029646 + 18 H : 0.000054487 0.000112540 -0.000021064 + 19 H : 0.000076950 -0.000000455 0.000004136 + 20 H : 0.000035514 -0.000105873 0.000025112 + 21 H : 0.000003919 -0.000132539 0.000027965 + +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 ... 0.0011804833 +RMS gradient ... 0.0001487269 +MAX gradient ... 0.0004016836 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000173880 -0.000168748 -0.000017754 + 2 C : -0.000251959 0.000335184 0.000068686 + 3 O : 0.000048179 -0.000048676 -0.000009922 + 4 C : -0.000207179 -0.000677328 0.000017675 + 5 C : 0.000245838 0.000699520 -0.000076527 + 6 C : -0.000138804 0.000595344 -0.000165757 + 7 C : -0.000386233 0.000032944 0.000024845 + 8 C : 0.000451246 0.000130235 -0.000017360 + 9 C : 0.000952899 0.000388897 0.000066675 + 10 O : -0.000776079 -0.000077335 -0.000112903 + 11 C : 0.000038551 -0.000343676 0.000099899 + 12 O : -0.000581672 0.000031596 -0.000149250 + 13 C : 0.000639361 -0.001089443 0.000253570 + 14 H : 0.000110174 -0.000082229 0.000048114 + 15 H : -0.000203264 -0.000121002 0.000021828 + 16 H : 0.000002972 0.000051043 -0.000064347 + 17 H : 0.000001432 0.000035877 -0.000018487 + 18 H : -0.000097184 0.000166494 -0.000021412 + 19 H : 0.000052193 0.000000103 0.000020525 + 20 H : 0.000245681 0.000009319 0.000092887 + 21 H : -0.000320033 0.000131882 -0.000060987 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000495935 0.0001049117 -0.0005245505 + +Norm of the Cartesian gradient ... 0.0024960446 +RMS gradient ... 0.0003144721 +MAX gradient ... 0.0010894428 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.748 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 6.5%) +RI-J Coulomb gradient .... 0.206 sec ( 27.6%) +XC gradient .... 0.454 sec ( 60.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.492247846 Eh +Current gradient norm .... 0.002496045 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999626961 +Lowest eigenvalues of augmented Hessian: + -0.000012877 0.004175918 0.015620274 0.017839391 0.021285132 +Length of the computed step .... 0.027322061 +The final length of the internal step .... 0.027322061 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0028331657 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0037777600 RMS(Int)= 1.1271965580 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006443 +Previously predicted energy change .... -0.000020522 +Actually observed energy change .... -0.000024687 +Ratio of predicted to observed change .... 1.202936518 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000246869 0.0000050000 NO + RMS gradient 0.0001948415 0.0001000000 NO + MAX gradient 0.0008330758 0.0003000000 NO + RMS step 0.0028331657 0.0020000000 NO + MAX step 0.0173509454 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.14 + 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,O 0) 1.3664 -0.000344 0.0003 1.3667 + 2. B(O 2,C 1) 1.2234 0.000010 -0.0001 1.2233 + 3. B(C 3,C 1) 1.4711 -0.000086 0.0005 1.4716 + 4. B(C 4,C 3) 1.3620 0.000833 -0.0005 1.3614 + 5. B(C 5,C 4) 1.4563 0.000080 -0.0002 1.4560 + 6. B(C 6,C 5) 1.4145 0.000040 0.0001 1.4147 + 7. B(C 7,C 6) 1.4004 0.000322 -0.0004 1.4000 + 8. B(C 8,C 7) 1.4019 0.000228 -0.0001 1.4018 + 9. B(O 9,C 8) 1.3509 -0.000729 0.0010 1.3520 + 10. B(C 10,C 8) 1.4253 0.000661 -0.0008 1.4245 + 11. B(O 11,C 10) 1.3703 -0.000248 0.0002 1.3705 + 12. B(C 12,C 10) 1.3905 -0.000022 0.0002 1.3906 + 13. B(C 12,C 5) 1.4221 0.000711 -0.0008 1.4213 + 14. B(H 13,O 0) 0.9805 -0.000100 0.0001 0.9806 + 15. B(H 14,C 3) 1.1004 0.000050 -0.0001 1.1003 + 16. B(H 15,C 4) 1.1030 0.000056 -0.0001 1.1029 + 17. B(H 16,C 6) 1.1005 0.000034 -0.0001 1.1005 + 18. B(H 17,C 7) 1.0994 0.000100 -0.0002 1.0993 + 19. B(H 18,O 9) 0.9807 0.000015 -0.0000 0.9806 + 20. B(H 19,O 11) 0.9740 -0.000129 0.0002 0.9742 + 21. B(H 20,C 12) 1.1015 0.000020 0.0000 1.1016 + 22. A(C 1,O 0,H 13) 104.48 -0.000199 0.06 104.54 + 23. A(O 0,C 1,O 2) 121.91 0.000136 0.01 121.92 + 24. A(O 2,C 1,C 3) 124.36 -0.000026 -0.00 124.36 + 25. A(O 0,C 1,C 3) 113.73 -0.000111 -0.01 113.72 + 26. A(C 4,C 3,H 14) 122.67 0.000349 -0.10 122.57 + 27. A(C 1,C 3,C 4) 124.12 -0.000217 0.05 124.17 + 28. A(C 1,C 3,H 14) 113.21 -0.000133 0.05 113.26 + 29. A(C 3,C 4,C 5) 127.52 0.000003 0.01 127.53 + 30. A(C 3,C 4,H 15) 116.96 0.000025 -0.01 116.95 + 31. A(C 5,C 4,H 15) 115.51 -0.000027 0.01 115.52 + 32. A(C 6,C 5,C 12) 118.12 0.000198 -0.04 118.08 + 33. A(C 4,C 5,C 6) 119.20 -0.000059 0.01 119.21 + 34. A(C 4,C 5,C 12) 122.68 -0.000139 0.04 122.71 + 35. A(C 5,C 6,C 7) 121.55 0.000008 -0.01 121.53 + 36. A(C 7,C 6,H 16) 119.51 -0.000023 0.01 119.52 + 37. A(C 5,C 6,H 16) 118.94 0.000016 0.01 118.95 + 38. A(C 8,C 7,H 17) 118.56 0.000228 -0.05 118.50 + 39. A(C 6,C 7,H 17) 121.48 -0.000125 0.03 121.51 + 40. A(C 6,C 7,C 8) 119.96 -0.000104 0.03 119.99 + 41. A(O 9,C 8,C 10) 119.63 -0.000039 0.02 119.65 + 42. A(C 7,C 8,C 10) 119.14 0.000088 -0.00 119.13 + 43. A(C 7,C 8,O 9) 121.24 -0.000049 -0.02 121.21 + 44. A(C 8,O 9,H 18) 106.74 0.000095 -0.01 106.73 + 45. A(C 8,C 10,C 12) 120.71 0.000029 -0.04 120.67 + 46. A(C 8,C 10,O 11) 113.95 0.000081 0.03 113.97 + 47. A(O 11,C 10,C 12) 125.34 -0.000111 0.02 125.36 + 48. A(C 10,O 11,H 19) 110.02 0.000399 -0.11 109.91 + 49. A(C 10,C 12,H 20) 119.43 0.000473 -0.14 119.29 + 50. A(C 5,C 12,H 20) 120.04 -0.000253 0.07 120.12 + 51. A(C 5,C 12,C 10) 120.52 -0.000219 0.07 120.59 + 52. D(O 2,C 1,O 0,H 13) 0.11 0.000039 0.07 0.18 + 53. D(C 3,C 1,O 0,H 13) -179.90 -0.000002 0.06 -179.84 + 54. D(H 14,C 3,C 1,O 0) -179.87 0.000015 -0.07 -179.94 + 55. D(C 4,C 3,C 1,O 0) 0.36 0.000059 -0.19 0.17 + 56. D(C 4,C 3,C 1,O 2) -179.66 0.000017 -0.19 -179.85 + 57. D(H 14,C 3,C 1,O 2) 0.12 -0.000027 -0.08 0.04 + 58. D(C 5,C 4,C 3,C 1) 179.76 -0.000050 0.10 179.86 + 59. D(H 15,C 4,C 3,H 14) -179.95 -0.000001 -0.03 -179.98 + 60. D(C 5,C 4,C 3,H 14) 0.01 -0.000001 -0.02 -0.01 + 61. D(H 15,C 4,C 3,C 1) -0.20 -0.000051 0.09 -0.10 + 62. D(C 12,C 5,C 4,H 15) -179.81 0.000020 -0.13 -179.93 + 63. D(C 6,C 5,C 4,H 15) 0.26 0.000029 -0.16 0.10 + 64. D(C 12,C 5,C 4,C 3) 0.23 0.000019 -0.13 0.10 + 65. D(C 6,C 5,C 4,C 3) -179.70 0.000028 -0.17 -179.87 + 66. D(C 7,C 6,C 5,C 4) 179.93 0.000008 0.01 179.94 + 67. D(H 16,C 6,C 5,C 12) 180.00 0.000003 0.00 180.00 + 68. D(H 16,C 6,C 5,C 4) -0.07 -0.000006 0.04 -0.03 + 69. D(C 7,C 6,C 5,C 12) -0.01 0.000016 -0.03 -0.03 + 70. D(H 17,C 7,C 6,H 16) 0.03 0.000007 -0.03 -0.00 + 71. D(C 8,C 7,C 6,H 16) 180.00 0.000012 -0.03 179.97 + 72. D(C 8,C 7,C 6,C 5) 0.00 -0.000002 0.01 0.01 + 73. D(H 17,C 7,C 6,C 5) -179.97 -0.000007 -0.00 -179.97 + 74. D(C 10,C 8,C 7,H 17) 179.98 -0.000006 0.00 179.98 + 75. D(C 10,C 8,C 7,C 6) 0.01 -0.000011 -0.00 0.00 + 76. D(O 9,C 8,C 7,H 17) -0.09 -0.000030 0.05 -0.04 + 77. D(O 9,C 8,C 7,C 6) 179.94 -0.000035 0.05 179.99 + 78. D(H 18,O 9,C 8,C 10) -0.27 -0.000030 0.32 0.05 + 79. D(H 18,O 9,C 8,C 7) 179.80 -0.000006 0.27 180.07 + 80. D(C 12,C 10,C 8,C 7) -0.02 0.000008 0.02 0.00 + 81. D(O 11,C 10,C 8,O 9) -0.02 0.000023 -0.00 -0.02 + 82. D(O 11,C 10,C 8,C 7) 179.92 -0.000001 0.05 179.96 + 83. D(C 12,C 10,C 8,O 9) -179.95 0.000032 -0.03 -179.98 + 84. D(H 19,O 11,C 10,C 12) -1.03 -0.000079 0.99 -0.03 + 85. D(H 19,O 11,C 10,C 8) 179.04 -0.000070 0.97 180.02 + 86. D(H 20,C 12,C 10,O 11) 0.02 -0.000004 0.02 0.04 + 87. D(H 20,C 12,C 10,C 8) 179.95 -0.000013 0.04 179.99 + 88. D(C 5,C 12,C 10,O 11) -179.91 0.000016 -0.06 -179.97 + 89. D(C 5,C 12,C 10,C 8) 0.02 0.000007 -0.04 -0.03 + 90. D(H 20,C 12,C 5,C 6) -179.94 0.000001 -0.04 -179.97 + 91. D(H 20,C 12,C 5,C 4) 0.14 0.000010 -0.08 0.06 + 92. D(C 10,C 12,C 5,C 6) -0.00 -0.000019 0.04 0.04 + 93. D(C 10,C 12,C 5,C 4) -179.93 -0.000010 0.01 -179.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.983 %) +Internal coordinates : 0.000 s ( 0.928 %) +B/P matrices and projection : 0.001 s (40.142 %) +Hessian update/contruction : 0.000 s (11.961 %) +Making the step : 0.001 s (29.547 %) +Converting the step to Cartesian: 0.000 s ( 2.622 %) +Storing new data : 0.000 s ( 0.983 %) +Checking convergence : 0.000 s ( 1.147 %) +Final printing : 0.000 s (11.578 %) +Total time : 0.002 s + +Time for energy+gradient : 5.210 s +Time for complete geometry iter : 5.808 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.243108 0.619172 -0.490994 + C -3.770066 -0.628493 -0.195308 + O -4.519087 -1.580509 -0.024615 + C -2.302851 -0.699974 -0.107581 + C -1.472928 0.362779 -0.295397 + C -0.018719 0.376081 -0.223774 + C 0.672456 1.589766 -0.448496 + C 2.069580 1.658375 -0.390300 + C 2.816337 0.507083 -0.104122 + O 4.166372 0.545081 -0.042151 + C 2.134682 -0.722748 0.124266 + O 2.966057 -1.778487 0.393403 + C 0.746750 -0.786086 0.065228 + H -5.217822 0.514096 -0.513168 + H -1.930370 -1.707746 0.129776 + H -1.946027 1.331282 -0.528993 + H 0.093864 2.498428 -0.673346 + H 2.606164 2.601851 -0.564505 + H 4.465037 -0.365049 0.167826 + H 2.440661 -2.585875 0.539036 + H 0.243017 -1.749026 0.245408 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.018311 1.170065 -0.927844 + 1 C 6.0000 0 12.011 -7.124393 -1.187679 -0.369079 + 2 O 8.0000 0 15.999 -8.539837 -2.986730 -0.046516 + 3 C 6.0000 0 12.011 -4.351757 -1.322758 -0.203298 + 4 C 6.0000 0 12.011 -2.783431 0.685553 -0.558220 + 5 C 6.0000 0 12.011 -0.035374 0.710689 -0.422872 + 6 C 6.0000 0 12.011 1.270758 3.004222 -0.847534 + 7 C 6.0000 0 12.011 3.910939 3.133875 -0.737559 + 8 C 6.0000 0 12.011 5.322106 0.958248 -0.196761 + 9 O 8.0000 0 15.999 7.873302 1.030053 -0.079654 + 10 C 6.0000 0 12.011 4.033964 -1.365795 0.234829 + 11 O 8.0000 0 15.999 5.605035 -3.360854 0.743423 + 12 C 6.0000 0 12.011 1.411153 -1.485488 0.123262 + 13 H 1.0000 0 1.008 -9.860255 0.971501 -0.969748 + 14 H 1.0000 0 1.008 -3.647871 -3.227172 0.245241 + 15 H 1.0000 0 1.008 -3.677457 2.515758 -0.999651 + 16 H 1.0000 0 1.008 0.177377 4.721344 -1.272440 + 17 H 1.0000 0 1.008 4.924937 4.916786 -1.066761 + 18 H 1.0000 0 1.008 8.437696 -0.689843 0.317145 + 19 H 1.0000 0 1.008 4.612182 -4.886595 1.018630 + 20 H 1.0000 0 1.008 0.459235 -3.305180 0.463754 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366698534246 0.00000000 0.00000000 + O 2 1 0 1.223316635418 121.91825773 0.00000000 + C 2 1 3 1.471573104430 113.72429977 179.98019336 + C 4 2 1 1.361429386853 124.16993301 0.17113088 + C 5 4 2 1.456032636787 127.53009721 179.86508997 + C 6 5 4 1.414657131632 119.20876847 180.13206408 + C 7 6 5 1.400016993411 121.53457044 179.93665592 + C 8 7 6 1.401791599067 119.99026153 0.00000000 + O 9 8 7 1.351990055148 121.21299492 179.98353674 + C 9 8 7 1.424534536761 119.13479922 0.00000000 + O 11 9 8 1.370476146805 113.97008905 179.95751263 + C 11 9 8 1.390630092652 120.67031999 0.00000000 + H 1 2 3 0.980612462124 104.54319391 0.18428967 + H 4 2 1 1.100311497891 113.25783609 180.05553844 + H 5 4 2 1.102898766933 116.95040370 359.89652889 + H 7 6 5 1.100451546764 118.94599777 359.97245629 + H 8 7 6 1.099280393338 121.50599645 180.03115070 + H 10 9 8 0.980626115430 106.72958022 180.06569583 + H 12 11 9 0.974229742678 109.91480576 180.01747283 + H 13 11 9 1.101574057574 119.29248510 179.98755422 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582685937357 0.00000000 0.00000000 + O 2 1 0 2.311733416009 121.91825773 0.00000000 + C 2 1 3 2.780870153416 113.72429977 179.98019336 + C 4 2 1 2.572728691824 124.16993301 0.17113088 + C 5 4 2 2.751502925578 127.53009721 179.86508997 + C 6 5 4 2.673314552183 119.20876847 180.13206408 + C 7 6 5 2.645648700382 121.53457044 179.93665592 + C 8 7 6 2.649002219068 119.99026153 0.00000000 + O 9 8 7 2.554890940014 121.21299492 179.98353674 + C 9 8 7 2.691980142791 119.13479922 0.00000000 + O 11 9 8 2.589824590534 113.97008905 179.95751263 + C 11 9 8 2.627910028702 120.67031999 0.00000000 + H 1 2 3 1.853088996925 104.54319391 0.18428967 + H 4 2 1 2.079287393018 113.25783609 180.05553844 + H 5 4 2 2.084176622942 116.95040370 359.89652889 + H 7 6 5 2.079552047033 118.94599777 359.97245629 + H 8 7 6 2.077338887799 121.50599645 180.03115070 + H 10 9 8 1.853114797933 106.72958022 180.06569583 + H 12 11 9 1.841027405183 109.91480576 180.01747283 + H 13 11 9 2.081673285048 119.29248510 179.98755422 + + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4229 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10836 + la=0 lb=0: 1254 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.306748708245 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.273e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104055 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4955 +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: 28.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4695132559099875 0.00e+00 9.85e-05 1.92e-03 3.92e-03 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization + Will do a full diagonalization + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -647.4695282638426761 -1.50e-05 3.16e-04 5.98e-03 2.85e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -647.4695657335598753 -3.75e-05 3.68e-05 3.20e-04 9.60e-05 0.1 + 4 -647.4695657498737091 -1.63e-08 2.44e-05 3.10e-04 1.02e-04 0.1 + 5 -647.4695658977477706 -1.48e-07 1.92e-05 1.80e-04 6.94e-05 0.2 + 6 -647.4695659627709574 -6.50e-08 1.15e-05 9.55e-05 3.23e-05 0.1 + 7 -647.4695659845317550 -2.18e-08 1.02e-05 8.59e-05 2.93e-05 0.2 + 8 -647.4695659974515820 -1.29e-08 7.43e-06 8.33e-05 2.04e-05 0.1 + 9 -647.4695660066747678 -9.22e-09 5.93e-06 4.97e-05 1.36e-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 : -647.46956601363445 Eh -17618.54260 eV + +Components: +Nuclear Repulsion : 717.30674870824464 Eh 19518.90895 eV +Electronic Energy : -1364.77631472187909 Eh -37137.45156 eV +One Electron Energy: -2306.09772094475875 Eh -62752.10924 eV +Two Electron Energy: 941.32140622287966 Eh 25614.65769 eV + +Virial components: +Potential Energy : -1289.16037389496569 Eh -35079.83720 eV +Kinetic Energy : 641.69080788133112 Eh 17461.29460 eV +Virial Ratio : 2.00900551801791 + +DFT components: +N(Alpha) : 47.000008105722 electrons +N(Beta) : 47.000008105722 electrons +N(Total) : 94.000016211443 electrons +E(X) : -82.111336253367 Eh +E(C) : -3.180898201176 Eh +E(XC) : -85.292234454543 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.2232e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.9667e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9272e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8518e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3585e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4915e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022689298 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.492255311289 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000238622 0.000126794 -0.000039724 + 2 C : -0.000279379 -0.000062896 -0.000000370 + 3 O : -0.000203093 -0.000163572 0.000025547 + 4 C : -0.000280685 -0.000147720 0.000017381 + 5 C : -0.000199395 0.000088027 -0.000029788 + 6 C : -0.000076872 0.000107295 -0.000027514 + 7 C : -0.000021990 0.000377903 -0.000082531 + 8 C : 0.000175121 0.000354573 -0.000067017 + 9 C : 0.000293198 0.000064097 0.000001525 + 10 O : 0.000401692 0.000063702 0.000007262 + 11 C : 0.000250890 -0.000205116 0.000056988 + 12 O : 0.000196296 -0.000343743 0.000083894 + 13 C : 0.000027734 -0.000242894 0.000053147 + 14 H : -0.000056413 0.000003067 -0.000003409 + 15 H : -0.000073198 -0.000090808 0.000015916 + 16 H : -0.000071299 0.000062457 -0.000017281 + 17 H : -0.000015145 0.000135188 -0.000029850 + 18 H : 0.000054563 0.000112491 -0.000021280 + 19 H : 0.000076961 -0.000000426 0.000004098 + 20 H : 0.000035648 -0.000105928 0.000024549 + 21 H : 0.000003986 -0.000132492 0.000028457 + +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 ... 0.0011802938 +RMS gradient ... 0.0001487030 +MAX gradient ... 0.0004016915 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000120480 -0.000026425 -0.000083350 + 2 C : -0.000345423 0.000182310 0.000071917 + 3 O : 0.000014253 -0.000099709 -0.000026676 + 4 C : 0.000181640 -0.000265106 0.000012248 + 5 C : 0.000270450 0.000258440 -0.000010442 + 6 C : -0.000214637 0.000229108 -0.000011410 + 7 C : -0.000160943 0.000034202 -0.000043113 + 8 C : 0.000194032 0.000031096 -0.000015395 + 9 C : -0.000038326 0.000084110 -0.000024333 + 10 O : -0.000014713 -0.000066679 0.000019088 + 11 C : 0.000040443 -0.000179555 0.000111203 + 12 O : -0.000131429 0.000131642 -0.000057405 + 13 C : 0.000324197 -0.000338115 0.000039297 + 14 H : -0.000059574 0.000007438 0.000056105 + 15 H : -0.000073072 -0.000024800 0.000007171 + 16 H : -0.000010495 -0.000022849 -0.000024199 + 17 H : 0.000025251 0.000006358 0.000005012 + 18 H : -0.000095376 0.000038094 0.000006522 + 19 H : 0.000086238 -0.000006777 -0.000023729 + 20 H : 0.000037996 -0.000059257 0.000020055 + 21 H : -0.000150993 0.000086474 -0.000028566 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000416254 0.0001178436 -0.0005205206 + +Norm of the Cartesian gradient ... 0.0009948478 +RMS gradient ... 0.0001253390 +MAX gradient ... 0.0003454229 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.710 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.039 sec ( 5.5%) +RI-J Coulomb gradient .... 0.198 sec ( 27.8%) +XC gradient .... 0.431 sec ( 60.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 +Number of internal coordinates .... 93 +Current Energy .... -647.492255311 Eh +Current gradient norm .... 0.000994848 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999986783 +Lowest eigenvalues of augmented Hessian: + -0.000001891 0.004369373 0.015195296 0.017825484 0.021412867 +Length of the computed step .... 0.005141504 +The final length of the internal step .... 0.005141504 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005331492 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010734156 RMS(Int)= 1.4567304598 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000945 +Previously predicted energy change .... -0.000006443 +Actually observed energy change .... -0.000007466 +Ratio of predicted to observed change .... 1.158650980 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000074655 0.0000050000 NO + RMS gradient 0.0000735756 0.0001000000 YES + MAX gradient 0.0002987026 0.0003000000 YES + RMS step 0.0005331492 0.0020000000 YES + MAX step 0.0020508013 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.06 + Max(Dihed) 0.12 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3667 -0.000043 0.0001 1.3668 + 2. B(O 2,C 1) 1.2233 0.000068 -0.0001 1.2233 + 3. B(C 3,C 1) 1.4716 0.000269 -0.0002 1.4714 + 4. B(C 4,C 3) 1.3614 0.000299 -0.0003 1.3611 + 5. B(C 5,C 4) 1.4560 -0.000100 0.0001 1.4561 + 6. B(C 6,C 5) 1.4147 -0.000022 0.0001 1.4147 + 7. B(C 7,C 6) 1.4000 0.000087 -0.0001 1.3999 + 8. B(C 8,C 7) 1.4018 0.000098 -0.0001 1.4017 + 9. B(O 9,C 8) 1.3520 0.000069 0.0001 1.3521 + 10. B(C 10,C 8) 1.4245 0.000149 -0.0003 1.4243 + 11. B(O 11,C 10) 1.3705 -0.000122 0.0002 1.3707 + 12. B(C 12,C 10) 1.3906 -0.000007 0.0000 1.3907 + 13. B(C 12,C 5) 1.4213 0.000265 -0.0004 1.4209 + 14. B(H 13,O 0) 0.9806 0.000058 -0.0000 0.9806 + 15. B(H 14,C 3) 1.1003 0.000002 -0.0000 1.1003 + 16. B(H 15,C 4) 1.1029 -0.000012 0.0000 1.1029 + 17. B(H 16,C 6) 1.1005 -0.000007 0.0000 1.1005 + 18. B(H 17,C 7) 1.0993 -0.000014 0.0000 1.0993 + 19. B(H 18,O 9) 0.9806 0.000023 0.0000 0.9806 + 20. B(H 19,O 11) 0.9742 0.000027 0.0000 0.9742 + 21. B(H 20,C 12) 1.1016 -0.000012 0.0000 1.1016 + 22. A(C 1,O 0,H 13) 104.54 -0.000010 0.01 104.55 + 23. A(O 0,C 1,O 2) 121.92 0.000091 -0.01 121.91 + 24. A(O 2,C 1,C 3) 124.36 -0.000072 0.01 124.37 + 25. A(O 0,C 1,C 3) 113.72 -0.000019 -0.00 113.72 + 26. A(C 4,C 3,H 14) 122.57 0.000107 -0.04 122.54 + 27. A(C 1,C 3,C 4) 124.17 -0.000056 0.02 124.19 + 28. A(C 1,C 3,H 14) 113.26 -0.000051 0.02 113.27 + 29. A(C 3,C 4,C 5) 127.53 0.000042 -0.00 127.53 + 30. A(C 3,C 4,H 15) 116.95 -0.000043 0.01 116.96 + 31. A(C 5,C 4,H 15) 115.52 0.000000 -0.00 115.52 + 32. A(C 6,C 5,C 12) 118.08 0.000048 -0.01 118.06 + 33. A(C 4,C 5,C 6) 119.21 -0.000015 0.00 119.21 + 34. A(C 4,C 5,C 12) 122.71 -0.000033 0.01 122.72 + 35. A(C 5,C 6,C 7) 121.53 -0.000029 0.00 121.54 + 36. A(C 7,C 6,H 16) 119.52 -0.000008 0.00 119.52 + 37. A(C 5,C 6,H 16) 118.95 0.000037 -0.01 118.94 + 38. A(C 8,C 7,H 17) 118.50 0.000109 -0.03 118.47 + 39. A(C 6,C 7,H 17) 121.51 -0.000107 0.02 121.53 + 40. A(C 6,C 7,C 8) 119.99 -0.000002 0.00 119.99 + 41. A(O 9,C 8,C 10) 119.65 -0.000026 0.01 119.66 + 42. A(C 7,C 8,C 10) 119.13 0.000048 -0.01 119.13 + 43. A(C 7,C 8,O 9) 121.21 -0.000021 0.00 121.21 + 44. A(C 8,O 9,H 18) 106.73 0.000153 -0.04 106.69 + 45. A(C 8,C 10,C 12) 120.67 -0.000047 -0.00 120.67 + 46. A(C 8,C 10,O 11) 113.97 -0.000014 0.01 113.98 + 47. A(O 11,C 10,C 12) 125.36 0.000060 -0.01 125.35 + 48. A(C 10,O 11,H 19) 109.91 0.000123 -0.05 109.87 + 49. A(C 10,C 12,H 20) 119.29 0.000190 -0.06 119.23 + 50. A(C 5,C 12,H 20) 120.12 -0.000172 0.05 120.16 + 51. A(C 5,C 12,C 10) 120.59 -0.000018 0.01 120.61 + 52. D(O 2,C 1,O 0,H 13) 0.18 0.000068 -0.12 0.07 + 53. D(C 3,C 1,O 0,H 13) -179.84 0.000031 -0.08 -179.92 + 54. D(H 14,C 3,C 1,O 0) -179.94 0.000013 -0.03 -179.98 + 55. D(C 4,C 3,C 1,O 0) 0.17 0.000033 -0.09 0.08 + 56. D(C 4,C 3,C 1,O 2) -179.85 -0.000005 -0.05 -179.90 + 57. D(H 14,C 3,C 1,O 2) 0.04 -0.000025 0.01 0.04 + 58. D(C 5,C 4,C 3,C 1) 179.87 -0.000021 0.05 179.91 + 59. D(H 15,C 4,C 3,H 14) -179.98 -0.000004 -0.01 -179.98 + 60. D(C 5,C 4,C 3,H 14) -0.01 0.000001 -0.01 -0.02 + 61. D(H 15,C 4,C 3,C 1) -0.10 -0.000026 0.06 -0.05 + 62. D(C 12,C 5,C 4,H 15) -179.93 0.000016 -0.07 -180.01 + 63. D(C 6,C 5,C 4,H 15) 0.10 0.000009 -0.06 0.04 + 64. D(C 12,C 5,C 4,C 3) 0.10 0.000011 -0.06 0.03 + 65. D(C 6,C 5,C 4,C 3) -179.87 0.000004 -0.05 -179.92 + 66. D(C 7,C 6,C 5,C 4) 179.94 0.000002 0.00 179.94 + 67. D(H 16,C 6,C 5,C 12) -180.00 0.000001 -0.00 -180.00 + 68. D(H 16,C 6,C 5,C 4) -0.03 0.000008 -0.01 -0.04 + 69. D(C 7,C 6,C 5,C 12) -0.03 -0.000005 0.01 -0.02 + 70. D(H 17,C 7,C 6,H 16) -0.00 0.000002 -0.01 -0.01 + 71. D(C 8,C 7,C 6,H 16) 179.97 -0.000001 -0.00 179.97 + 72. D(C 8,C 7,C 6,C 5) 0.01 0.000005 -0.01 -0.01 + 73. D(H 17,C 7,C 6,C 5) -179.97 0.000008 -0.02 -179.99 + 74. D(C 10,C 8,C 7,H 17) 179.98 -0.000011 0.02 180.01 + 75. D(C 10,C 8,C 7,C 6) 0.00 -0.000008 0.02 0.02 + 76. D(O 9,C 8,C 7,H 17) -0.04 -0.000016 0.04 0.00 + 77. D(O 9,C 8,C 7,C 6) 179.98 -0.000013 0.04 180.02 + 78. D(H 18,O 9,C 8,C 10) 0.04 0.000020 0.01 0.06 + 79. D(H 18,O 9,C 8,C 7) -179.93 0.000025 -0.01 -179.94 + 80. D(C 12,C 10,C 8,C 7) 0.00 0.000011 -0.02 -0.01 + 81. D(O 11,C 10,C 8,O 9) -0.02 0.000002 -0.01 -0.03 + 82. D(O 11,C 10,C 8,C 7) 179.96 -0.000003 0.01 179.96 + 83. D(C 12,C 10,C 8,O 9) -179.97 0.000016 -0.03 -180.01 + 84. D(H 19,O 11,C 10,C 12) -0.03 -0.000014 0.06 0.03 + 85. D(H 19,O 11,C 10,C 8) -179.98 0.000001 0.04 -179.95 + 86. D(H 20,C 12,C 10,O 11) 0.04 0.000007 -0.01 0.03 + 87. D(H 20,C 12,C 10,C 8) 179.99 -0.000008 0.02 180.01 + 88. D(C 5,C 12,C 10,O 11) -179.97 0.000005 -0.01 -179.99 + 89. D(C 5,C 12,C 10,C 8) -0.03 -0.000010 0.01 -0.02 + 90. D(H 20,C 12,C 5,C 6) -179.98 0.000005 -0.01 -179.99 + 91. D(H 20,C 12,C 5,C 4) 0.06 -0.000002 -0.00 0.05 + 92. D(C 10,C 12,C 5,C 6) 0.04 0.000007 -0.01 0.03 + 93. D(C 10,C 12,C 5,C 4) -179.93 0.000000 0.00 -179.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.776 %) +Internal coordinates : 0.000 s ( 0.831 %) +B/P matrices and projection : 0.001 s (37.528 %) +Hessian update/contruction : 0.000 s (11.585 %) +Making the step : 0.001 s (29.712 %) +Converting the step to Cartesian: 0.000 s ( 2.439 %) +Storing new data : 0.000 s ( 0.942 %) +Checking convergence : 0.000 s ( 1.275 %) +Final printing : 0.000 s (14.800 %) +Total time : 0.002 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.243416 0.619282 -0.489289 + C -3.769842 -0.628786 -0.195709 + O -4.518598 -1.581181 -0.026411 + C -2.302806 -0.699637 -0.107618 + C -1.473104 0.363025 -0.294808 + C -0.018791 0.376137 -0.223569 + C 0.672586 1.589711 -0.448672 + C 2.069585 1.658134 -0.390870 + C 2.816304 0.506971 -0.104425 + O 4.166398 0.545032 -0.042139 + C 2.134626 -0.722480 0.124242 + O 2.965813 -1.778558 0.393843 + C 0.746630 -0.785592 0.065540 + H -5.217979 0.513606 -0.513323 + H -1.929602 -1.707408 0.128581 + H -1.946183 1.331802 -0.527350 + H 0.094021 2.498349 -0.673701 + H 2.606675 2.601222 -0.565633 + H 4.464366 -0.365268 0.168121 + H 2.439508 -2.585459 0.538961 + H 0.243805 -1.748901 0.246422 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.018893 1.170273 -0.924622 + 1 C 6.0000 0 12.011 -7.123969 -1.188234 -0.369837 + 2 O 8.0000 0 15.999 -8.538912 -2.987999 -0.049909 + 3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369 + 4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557107 + 5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484 + 6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867 + 7 C 6.0000 0 12.011 3.910950 3.133419 -0.738637 + 8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335 + 9 O 8.0000 0 15.999 7.873352 1.029960 -0.079631 + 10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783 + 11 O 8.0000 0 15.999 5.604575 -3.360988 0.744254 + 12 C 6.0000 0 12.011 1.410926 -1.484553 0.123853 + 13 H 1.0000 0 1.008 -9.860552 0.970574 -0.970040 + 14 H 1.0000 0 1.008 -3.646419 -3.226533 0.242983 + 15 H 1.0000 0 1.008 -3.677753 2.516742 -0.996548 + 16 H 1.0000 0 1.008 0.177675 4.721196 -1.273111 + 17 H 1.0000 0 1.008 4.925902 4.915597 -1.068892 + 18 H 1.0000 0 1.008 8.436430 -0.690257 0.317703 + 19 H 1.0000 0 1.008 4.610001 -4.885809 1.018489 + 20 H 1.0000 0 1.008 0.460725 -3.304945 0.465671 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366797447241 0.00000000 0.00000000 + O 2 1 0 1.223254786788 121.90998709 0.00000000 + C 2 1 3 1.471385256715 113.72134212 180.01762253 + C 4 2 1 1.361138063536 124.18983148 0.08093666 + C 5 4 2 1.456115359705 127.52534442 179.91151721 + C 6 5 4 1.414720725244 119.21164526 180.07780881 + C 7 6 5 1.399867903409 121.53772379 179.93693159 + C 8 7 6 1.401718856519 119.99478492 0.00000000 + O 9 8 7 1.352066097792 121.21395799 180.01868916 + C 9 8 7 1.424262074223 119.12791740 0.00000000 + O 11 9 8 1.370714787537 113.98037189 179.96347690 + C 11 9 8 1.390669963440 120.67022747 0.00000000 + H 1 2 3 0.980570950865 104.54956399 0.06671303 + H 4 2 1 1.100306054738 113.27435455 180.02216568 + H 5 4 2 1.102909544183 116.95552205 359.95304988 + H 7 6 5 1.100454448446 118.94024587 359.96103456 + H 8 7 6 1.099282948178 121.53033615 180.01057992 + H 10 9 8 0.980632420394 106.68777918 180.05853893 + H 12 11 9 0.974240863784 109.86670944 180.05381027 + H 13 11 9 1.101597344531 119.23068505 180.00503388 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582872855828 0.00000000 0.00000000 + O 2 1 0 2.311616539037 121.90998709 0.00000000 + C 2 1 3 2.780515172681 113.72134212 180.01762253 + C 4 2 1 2.572178170540 124.18983148 0.08093666 + C 5 4 2 2.751659249240 127.52534442 179.91151721 + C 6 5 4 2.673434726694 119.21164526 180.07780881 + C 7 6 5 2.645366961109 121.53772379 179.93693159 + C 8 7 6 2.648864755575 119.99478492 0.00000000 + O 9 8 7 2.555034639787 121.21395799 180.01868916 + C 9 8 7 2.691465263212 119.12791740 0.00000000 + O 11 9 8 2.590275556160 113.98037189 179.96347690 + C 11 9 8 2.627985373571 120.67022747 0.00000000 + H 1 2 3 1.853010552014 104.54956399 0.06671303 + H 4 2 1 2.079277106951 113.27435455 180.02216568 + H 5 4 2 2.084196988994 116.95552205 359.95304988 + H 7 6 5 2.079557530418 118.94024587 359.96103456 + H 8 7 6 2.077343715746 121.53033615 180.01057992 + H 10 9 8 1.853126712589 106.68777918 180.05853893 + H 12 11 9 1.841048421027 109.86670944 180.05381027 + H 13 11 9 2.081717291018 119.23068505 180.00503388 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 222 +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 ... 725 + # of shells in Aux-J ... 235 + 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 ... 4229 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 10836 + la=0 lb=0: 1254 shell pairs + la=1 lb=0: 1538 shell pairs + la=1 lb=1: 495 shell pairs + la=2 lb=0: 541 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 64 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.18 + MB left = 4086.82 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329865504889 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.270e-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 ... 104055 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4955 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.1 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 .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 717.3298655049 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -647.4695622585792307 0.00e+00 9.24e-05 8.05e-04 7.05e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -647.4695659118043523 -3.65e-06 2.95e-05 2.73e-04 6.53e-05 0.2 + 3 -647.4695661152981074 -2.03e-07 2.27e-05 2.09e-04 4.07e-05 0.1 + 4 -647.4695660668672872 4.84e-08 1.64e-05 1.18e-04 5.77e-05 0.1 + 5 -647.4695661837043872 -1.17e-07 9.93e-06 1.31e-04 1.73e-05 0.1 + 6 -647.4695661565957607 2.71e-08 7.01e-06 7.86e-05 2.95e-05 0.1 + 7 -647.4695661922904719 -3.57e-08 2.97e-06 2.98e-05 5.15e-06 0.1 + 8 -647.4695661874737880 4.82e-09 2.16e-06 2.29e-05 1.57e-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 : -647.46956619313721 Eh -17618.54261 eV + +Components: +Nuclear Repulsion : 717.32986550488943 Eh 19519.53799 eV +Electronic Energy : -1364.79943169802664 Eh -37138.08060 eV +One Electron Energy: -2306.14238596950781 Eh -62753.32464 eV +Two Electron Energy: 941.34295427148129 Eh 25615.24404 eV + +Virial components: +Potential Energy : -1289.16257641056472 Eh -35079.89713 eV +Kinetic Energy : 641.69301021742740 Eh 17461.35453 eV +Virial Ratio : 2.00900205531887 + +DFT components: +N(Alpha) : 47.000008380252 electrons +N(Beta) : 47.000008380252 electrons +N(Total) : 94.000016760504 electrons +E(X) : -82.111772769982 Eh +E(C) : -3.180928460506 Eh +E(XC) : -85.292701230488 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8167e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2910e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1584e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.2971e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5701e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4957e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.819280 -512.0986 + 1 2.0000 -18.803277 -511.6632 + 2 2.0000 -18.790489 -511.3152 + 3 2.0000 -18.730836 -509.6920 + 4 2.0000 -10.004340 -272.2319 + 5 2.0000 -9.973361 -271.3890 + 6 2.0000 -9.971108 -271.3276 + 7 2.0000 -9.919293 -269.9177 + 8 2.0000 -9.917844 -269.8782 + 9 2.0000 -9.917480 -269.8684 + 10 2.0000 -9.912177 -269.7241 + 11 2.0000 -9.909832 -269.6602 + 12 2.0000 -9.904433 -269.5133 + 13 2.0000 -0.997225 -27.1359 + 14 2.0000 -0.985452 -26.8155 + 15 2.0000 -0.967411 -26.3246 + 16 2.0000 -0.895673 -24.3725 + 17 2.0000 -0.782709 -21.2986 + 18 2.0000 -0.722253 -19.6535 + 19 2.0000 -0.679525 -18.4908 + 20 2.0000 -0.669223 -18.2105 + 21 2.0000 -0.599519 -16.3137 + 22 2.0000 -0.589308 -16.0359 + 23 2.0000 -0.542491 -14.7619 + 24 2.0000 -0.515807 -14.0358 + 25 2.0000 -0.508997 -13.8505 + 26 2.0000 -0.497487 -13.5373 + 27 2.0000 -0.447415 -12.1748 + 28 2.0000 -0.429687 -11.6924 + 29 2.0000 -0.419455 -11.4139 + 30 2.0000 -0.400057 -10.8861 + 31 2.0000 -0.399249 -10.8641 + 32 2.0000 -0.394286 -10.7291 + 33 2.0000 -0.384875 -10.4730 + 34 2.0000 -0.373864 -10.1734 + 35 2.0000 -0.355862 -9.6835 + 36 2.0000 -0.347438 -9.4543 + 37 2.0000 -0.338512 -9.2114 + 38 2.0000 -0.330656 -8.9976 + 39 2.0000 -0.322404 -8.7731 + 40 2.0000 -0.321461 -8.7474 + 41 2.0000 -0.310316 -8.4441 + 42 2.0000 -0.263802 -7.1784 + 43 2.0000 -0.254440 -6.9237 + 44 2.0000 -0.224193 -6.1006 + 45 2.0000 -0.216691 -5.8965 + 46 2.0000 -0.191844 -5.2203 + 47 0.0000 -0.092024 -2.5041 + 48 0.0000 -0.041661 -1.1336 + 49 0.0000 -0.008678 -0.2361 + 50 0.0000 -0.004069 -0.1107 + 51 0.0000 0.034765 0.9460 + 52 0.0000 0.042817 1.1651 + 53 0.0000 0.050176 1.3653 + 54 0.0000 0.054523 1.4836 + 55 0.0000 0.064476 1.7545 + 56 0.0000 0.096346 2.6217 + 57 0.0000 0.116621 3.1734 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.166237 + 1 C : 0.116231 + 2 O : -0.203589 + 3 C : -0.083253 + 4 C : 0.030482 + 5 C : 0.074947 + 6 C : -0.021126 + 7 C : -0.046711 + 8 C : 0.080412 + 9 O : -0.134307 + 10 C : 0.112701 + 11 O : -0.197939 + 12 C : -0.079413 + 13 H : 0.170014 + 14 H : 0.010868 + 15 H : 0.010492 + 16 H : -0.007547 + 17 H : -0.004160 + 18 H : 0.180971 + 19 H : 0.191054 + 20 H : -0.033890 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.693537 s : 3.693537 + pz : 1.750853 p : 4.460026 + px : 1.243309 + py : 1.465864 + dz2 : 0.001837 d : 0.012675 + dxz : 0.000323 + dyz : 0.002671 + dx2y2 : 0.005381 + dxy : 0.002463 + + 1 C s : 3.028637 s : 3.028637 + pz : 0.873030 p : 2.728767 + px : 0.992042 + py : 0.863694 + dz2 : 0.008544 d : 0.126365 + dxz : 0.012974 + dyz : 0.024218 + dx2y2 : 0.048147 + dxy : 0.032481 + + 2 O s : 3.733071 s : 3.733071 + pz : 1.406562 p : 4.453508 + px : 1.581251 + py : 1.465695 + dz2 : 0.002005 d : 0.017010 + dxz : 0.002065 + dyz : 0.003348 + dx2y2 : 0.003961 + dxy : 0.005630 + + 3 C s : 3.243881 s : 3.243881 + pz : 1.042442 p : 2.812223 + px : 0.894677 + py : 0.875104 + dz2 : 0.002334 d : 0.027149 + dxz : 0.003429 + dyz : 0.003204 + dx2y2 : 0.011251 + dxy : 0.006932 + + 4 C s : 3.230783 s : 3.230783 + pz : 0.924411 p : 2.706690 + px : 0.900784 + py : 0.881495 + dz2 : 0.002192 d : 0.032045 + dxz : 0.006633 + dyz : 0.003478 + dx2y2 : 0.010091 + dxy : 0.009651 + + 5 C s : 3.029318 s : 3.029318 + pz : 1.009242 p : 2.856157 + px : 0.911913 + py : 0.935002 + dz2 : 0.003331 d : 0.039579 + dxz : 0.005954 + dyz : 0.006520 + dx2y2 : 0.011877 + dxy : 0.011896 + + 6 C s : 3.240244 s : 3.240244 + pz : 0.987054 p : 2.749334 + px : 0.888344 + py : 0.873936 + dz2 : 0.002329 d : 0.031548 + dxz : 0.006191 + dyz : 0.003334 + dx2y2 : 0.009090 + dxy : 0.010604 + + 7 C s : 3.269340 s : 3.269340 + pz : 1.029435 p : 2.747637 + px : 0.857975 + py : 0.860228 + dz2 : 0.002570 d : 0.029733 + dxz : 0.005646 + dyz : 0.003215 + dx2y2 : 0.007236 + dxy : 0.011066 + + 8 C s : 3.003331 s : 3.003331 + pz : 1.004673 p : 2.844404 + px : 0.803851 + py : 1.035881 + dz2 : 0.005794 d : 0.071853 + dxz : 0.017975 + dyz : 0.005972 + dx2y2 : 0.021646 + dxy : 0.020466 + + 9 O s : 3.669289 s : 3.669289 + pz : 1.752986 p : 4.451088 + px : 1.302972 + py : 1.395129 + dz2 : 0.001842 d : 0.013930 + dxz : 0.002568 + dyz : 0.001086 + dx2y2 : 0.005826 + dxy : 0.002608 + + 10 C s : 2.988006 s : 2.988006 + pz : 1.040263 p : 2.830127 + px : 0.860830 + py : 0.929033 + dz2 : 0.006154 d : 0.069167 + dxz : 0.011646 + dyz : 0.011510 + dx2y2 : 0.016967 + dxy : 0.022890 + + 11 O s : 3.680887 s : 3.680887 + pz : 1.795342 p : 4.504376 + px : 1.520244 + py : 1.188790 + dz2 : 0.001835 d : 0.012677 + dxz : 0.001999 + dyz : 0.001174 + dx2y2 : 0.001838 + dxy : 0.005830 + + 12 C s : 3.297773 s : 3.297773 + pz : 1.046189 p : 2.751891 + px : 0.887226 + py : 0.818476 + dz2 : 0.002673 d : 0.029749 + dxz : 0.006245 + dyz : 0.002946 + dx2y2 : 0.009959 + dxy : 0.007926 + + 13 H s : 0.764081 s : 0.764081 + pz : 0.016198 p : 0.065905 + px : 0.036151 + py : 0.013556 + + 14 H s : 0.966515 s : 0.966515 + pz : 0.005397 p : 0.022617 + px : 0.004665 + py : 0.012555 + + 15 H s : 0.966678 s : 0.966678 + pz : 0.004703 p : 0.022830 + px : 0.006285 + py : 0.011842 + + 16 H s : 0.984930 s : 0.984930 + pz : 0.005441 p : 0.022616 + px : 0.006386 + py : 0.010789 + + 17 H s : 0.981514 s : 0.981514 + pz : 0.005233 p : 0.022646 + px : 0.005989 + py : 0.011423 + + 18 H s : 0.748883 s : 0.748883 + pz : 0.018553 p : 0.070146 + px : 0.016149 + py : 0.035444 + + 19 H s : 0.740979 s : 0.740979 + pz : 0.018024 p : 0.067967 + px : 0.019907 + py : 0.030036 + + 20 H s : 1.010858 s : 1.010858 + pz : 0.005658 p : 0.023032 + px : 0.006214 + py : 0.011160 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.044494 + 1 C : 0.043301 + 2 O : -0.178123 + 3 C : -0.086596 + 4 C : 0.015587 + 5 C : -0.048393 + 6 C : -0.018952 + 7 C : -0.054203 + 8 C : 0.024864 + 9 O : -0.016380 + 10 C : 0.002660 + 11 O : -0.047171 + 12 C : -0.060907 + 13 H : 0.090851 + 14 H : 0.034140 + 15 H : 0.038910 + 16 H : 0.034972 + 17 H : 0.041419 + 18 H : 0.093139 + 19 H : 0.104734 + 20 H : 0.030642 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.449124 s : 3.449124 + pz : 1.719114 p : 4.569790 + px : 1.327627 + py : 1.523049 + dz2 : 0.004163 d : 0.025580 + dxz : 0.000452 + dyz : 0.003835 + dx2y2 : 0.012136 + dxy : 0.004994 + + 1 C s : 2.850961 s : 2.850961 + pz : 0.859401 p : 2.825338 + px : 1.030225 + py : 0.935713 + dz2 : 0.018824 d : 0.280400 + dxz : 0.024233 + dyz : 0.048822 + dx2y2 : 0.114720 + dxy : 0.073801 + + 2 O s : 3.557594 s : 3.557594 + pz : 1.406644 p : 4.590638 + px : 1.631300 + py : 1.552695 + dz2 : 0.004177 d : 0.029890 + dxz : 0.002773 + dyz : 0.004578 + dx2y2 : 0.006339 + dxy : 0.012021 + + 3 C s : 2.888198 s : 2.888198 + pz : 1.028181 p : 3.118576 + px : 1.028822 + py : 1.061573 + dz2 : 0.006604 d : 0.079821 + dxz : 0.007907 + dyz : 0.006854 + dx2y2 : 0.034586 + dxy : 0.023869 + + 4 C s : 2.876295 s : 2.876295 + pz : 0.916977 p : 3.020410 + px : 1.037222 + py : 1.066211 + dz2 : 0.005765 d : 0.087709 + dxz : 0.013996 + dyz : 0.007688 + dx2y2 : 0.030832 + dxy : 0.029427 + + 5 C s : 2.847350 s : 2.847350 + pz : 1.001917 p : 3.094253 + px : 1.034592 + py : 1.057744 + dz2 : 0.008209 d : 0.106790 + dxz : 0.012202 + dyz : 0.014577 + dx2y2 : 0.035730 + dxy : 0.036072 + + 6 C s : 2.868180 s : 2.868180 + pz : 0.981265 p : 3.064793 + px : 1.048338 + py : 1.035190 + dz2 : 0.005738 d : 0.085979 + dxz : 0.013408 + dyz : 0.007000 + dx2y2 : 0.027967 + dxy : 0.031866 + + 7 C s : 2.867642 s : 2.867642 + pz : 1.017300 p : 3.103240 + px : 1.053954 + py : 1.031986 + dz2 : 0.006397 d : 0.083321 + dxz : 0.012641 + dyz : 0.006694 + dx2y2 : 0.024618 + dxy : 0.032971 + + 8 C s : 2.846727 s : 2.846727 + pz : 0.989417 p : 2.961137 + px : 0.889009 + py : 1.082710 + dz2 : 0.012470 d : 0.167272 + dxz : 0.035715 + dyz : 0.012726 + dx2y2 : 0.053946 + dxy : 0.052414 + + 9 O s : 3.422997 s : 3.422997 + pz : 1.728515 p : 4.566226 + px : 1.357151 + py : 1.480560 + dz2 : 0.003550 d : 0.027156 + dxz : 0.004164 + dyz : 0.001309 + dx2y2 : 0.012854 + dxy : 0.005279 + + 10 C s : 2.846218 s : 2.846218 + pz : 1.017681 p : 2.987067 + px : 1.035953 + py : 0.933433 + dz2 : 0.013228 d : 0.164056 + dxz : 0.024497 + dyz : 0.023058 + dx2y2 : 0.043661 + dxy : 0.059612 + + 11 O s : 3.417416 s : 3.417416 + pz : 1.766426 p : 4.604361 + px : 1.577520 + py : 1.260414 + dz2 : 0.003612 d : 0.025395 + dxz : 0.002453 + dyz : 0.002540 + dx2y2 : 0.003738 + dxy : 0.013053 + + 12 C s : 2.865972 s : 2.865972 + pz : 1.036730 p : 3.111086 + px : 1.033712 + py : 1.040643 + dz2 : 0.006583 d : 0.083849 + dxz : 0.013583 + dyz : 0.006190 + dx2y2 : 0.030956 + dxy : 0.026537 + + 13 H s : 0.738068 s : 0.738068 + pz : 0.042832 p : 0.171082 + px : 0.093750 + py : 0.034500 + + 14 H s : 0.897272 s : 0.897272 + pz : 0.016659 p : 0.068588 + px : 0.014270 + py : 0.037660 + + 15 H s : 0.893134 s : 0.893134 + pz : 0.013744 p : 0.067955 + px : 0.018325 + py : 0.035886 + + 16 H s : 0.897872 s : 0.897872 + pz : 0.015698 p : 0.067156 + px : 0.018992 + py : 0.032466 + + 17 H s : 0.890507 s : 0.890507 + pz : 0.015668 p : 0.068075 + px : 0.018007 + py : 0.034399 + + 18 H s : 0.731443 s : 0.731443 + pz : 0.047554 p : 0.175418 + px : 0.035026 + py : 0.092838 + + 19 H s : 0.722609 s : 0.722609 + pz : 0.047370 p : 0.172658 + px : 0.055075 + py : 0.070212 + + 20 H s : 0.900372 s : 0.900372 + pz : 0.016434 p : 0.068986 + px : 0.018672 + py : 0.033881 + + + + ***************************** + * 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 O 8.1662 8.0000 -0.1662 2.2740 2.2740 0.0000 + 1 C 5.8838 6.0000 0.1162 4.3781 4.3781 0.0000 + 2 O 8.2036 8.0000 -0.2036 2.2987 2.2987 -0.0000 + 3 C 6.0833 6.0000 -0.0833 3.7245 3.7245 0.0000 + 4 C 5.9695 6.0000 0.0305 3.7955 3.7955 -0.0000 + 5 C 5.9251 6.0000 0.0749 3.8334 3.8334 -0.0000 + 6 C 6.0211 6.0000 -0.0211 3.7760 3.7760 0.0000 + 7 C 6.0467 6.0000 -0.0467 3.8346 3.8346 0.0000 + 8 C 5.9196 6.0000 0.0804 4.0671 4.0671 -0.0000 + 9 O 8.1343 8.0000 -0.1343 2.3535 2.3535 -0.0000 + 10 C 5.8873 6.0000 0.1127 3.9037 3.9037 0.0000 + 11 O 8.1979 8.0000 -0.1979 2.2683 2.2683 -0.0000 + 12 C 6.0794 6.0000 -0.0794 3.7464 3.7464 0.0000 + 13 H 0.8300 1.0000 0.1700 1.0460 1.0460 0.0000 + 14 H 0.9891 1.0000 0.0109 1.0092 1.0092 0.0000 + 15 H 0.9895 1.0000 0.0105 1.0155 1.0155 0.0000 + 16 H 1.0075 1.0000 -0.0075 0.9883 0.9883 0.0000 + 17 H 1.0042 1.0000 -0.0042 0.9942 0.9942 0.0000 + 18 H 0.8190 1.0000 0.1810 1.0365 1.0365 -0.0000 + 19 H 0.8089 1.0000 0.1911 1.0058 1.0058 0.0000 + 20 H 1.0339 1.0000 -0.0339 1.0041 1.0041 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2258 B( 0-O , 13-H ) : 0.9432 B( 1-C , 2-O ) : 2.0507 +B( 1-C , 3-C ) : 1.0343 B( 3-C , 4-C ) : 1.6347 B( 3-C , 14-H ) : 0.9521 +B( 4-C , 5-C ) : 1.1166 B( 4-C , 15-H ) : 0.9542 B( 5-C , 6-C ) : 1.3203 +B( 5-C , 12-C ) : 1.2679 B( 6-C , 7-C ) : 1.3435 B( 6-C , 16-H ) : 0.9819 +B( 7-C , 8-C ) : 1.3673 B( 7-C , 17-H ) : 0.9829 B( 8-C , 9-O ) : 1.2949 +B( 8-C , 10-C ) : 1.2314 B( 9-O , 18-H ) : 0.9367 B( 10-C , 11-O ) : 1.1647 +B( 10-C , 12-C ) : 1.3655 B( 11-O , 19-H ) : 0.9477 B( 12-C , 20-H ) : 0.9664 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.641 sec +Sum of individual times .... 1.516 sec ( 92.4%) + +SCF preparation .... 0.459 sec ( 28.0%) +Fock matrix formation .... 0.924 sec ( 56.3%) + Startup .... 0.003 sec ( 0.3% of F) + Split-RI-J .... 0.405 sec ( 43.8% of F) + XC integration .... 0.585 sec ( 63.3% of F) + Basis function eval. .... 0.181 sec ( 30.9% of XC) + Density eval. .... 0.105 sec ( 17.9% of XC) + XC-Functional eval. .... 0.033 sec ( 5.7% of XC) + XC-Potential eval. .... 0.118 sec ( 20.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.011 sec ( 0.7%) +Total Energy calculation .... 0.006 sec ( 0.4%) +Population analysis .... 0.033 sec ( 2.0%) +Orbital Transformation .... 0.007 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.012 sec ( 0.7%) +SOSCF solution .... 0.064 sec ( 3.9%) +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.022690302 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -647.492256494806 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 21 +Number of basis functions ... 222 +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 ... -0.155268 -0.153922 -0.238727 + +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 : -647.4695661931372115 Eh +Basis : AO + X Y Z +Electronic contribution: -0.267459064 -1.271228858 0.261640669 +Nuclear contribution : 1.305393691 1.088367901 -0.170664188 + ----------------------------------------- +Total Dipole Moment : 1.037934627 -0.182860958 0.090976480 + ----------------------------------------- +Magnitude (a.u.) : 1.057838901 +Magnitude (Debye) : 2.688812803 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.075160 0.010641 0.009321 +Rotational constants in MHz : 2253.228306 319.005631 279.443043 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.023292 -0.268133 -0.001254 +x,y,z [Debye]: -2.601002 -0.681539 -0.003188 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 10.6 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.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 ... 71.315 sec (= 1.189 min) +Startup calculation ... 14.422 sec (= 0.240 min) 20.2 % +SCF iterations ... 39.716 sec (= 0.662 min) 55.7 % +Property calculations ... 0.601 sec (= 0.010 min) 0.8 % +SCF Gradient evaluation ... 16.533 sec (= 0.276 min) 23.2 % +Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 19 seconds 620 msec diff --git a/Vanilla/Caffeicacid/orca_sscc.out b/Vanilla/Caffeicacid/orca_sscc.out new file mode 100644 index 0000000..121e965 --- /dev/null +++ b/Vanilla/Caffeicacid/orca_sscc.out @@ -0,0 +1,3022 @@ + + ***************** + * 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 Jul 16 11:59:15 2026 + * Host name: algochem-pc1 + * Process ID: 24005 + * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O -4.243416 0.619282 -0.489289 + C -3.769842 -0.628786 -0.195709 + O -4.518598 -1.581181 -0.026411 + C -2.302806 -0.699637 -0.107618 + C -1.473104 0.363025 -0.294808 + C -0.018791 0.376137 -0.223569 + C 0.672586 1.589711 -0.448672 + C 2.069585 1.658134 -0.390870 + C 2.816304 0.506971 -0.104425 + O 4.166398 0.545032 -0.042139 + C 2.134626 -0.722480 0.124242 + O 2.965813 -1.778558 0.393843 + C 0.746630 -0.785592 0.065540 + H -5.217979 0.513606 -0.513323 + H -1.929602 -1.707408 0.128581 + H -1.946183 1.331802 -0.527350 + H 0.094021 2.498349 -0.673701 + H 2.606675 2.601222 -0.565633 + H 4.464366 -0.365268 0.168121 + H 2.439508 -2.585459 0.538961 + H 0.243805 -1.748901 0.246422 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -8.018894 1.170273 -0.924622 + 1 C 6.0000 0 12.011 -7.123969 -1.188233 -0.369836 + 2 O 8.0000 0 15.999 -8.538913 -2.987999 -0.049910 + 3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369 + 4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557106 + 5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484 + 6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867 + 7 C 6.0000 0 12.011 3.910949 3.133419 -0.738637 + 8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335 + 9 O 8.0000 0 15.999 7.873351 1.029961 -0.079631 + 10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783 + 11 O 8.0000 0 15.999 5.604574 -3.360988 0.744255 + 12 C 6.0000 0 12.011 1.410926 -1.484554 0.123853 + 13 H 1.0000 0 1.008 -9.860551 0.970575 -0.970040 + 14 H 1.0000 0 1.008 -3.646419 -3.226534 0.242983 + 15 H 1.0000 0 1.008 -3.677753 2.516741 -0.996547 + 16 H 1.0000 0 1.008 0.177674 4.721195 -1.273110 + 17 H 1.0000 0 1.008 4.925902 4.915597 -1.068891 + 18 H 1.0000 0 1.008 8.436429 -0.690256 0.317703 + 19 H 1.0000 0 1.008 4.610002 -4.885809 1.018489 + 20 H 1.0000 0 1.008 0.460725 -3.304944 0.465670 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366797454819 0.00000000 0.00000000 + O 2 1 0 1.223255327544 121.90994928 0.00000000 + C 2 1 3 1.471385236360 113.72138782 180.01756949 + C 4 2 1 1.361137770818 124.18980671 0.08097808 + C 5 4 2 1.456115799528 127.52534152 179.91152470 + C 6 5 4 1.414720951359 119.21163483 180.07776539 + C 7 6 5 1.399867488062 121.53768364 179.93690840 + C 8 7 6 1.401719035882 119.99481827 0.00000000 + O 9 8 7 1.352065824712 121.21394958 180.01869570 + C 9 8 7 1.424262354334 119.12790717 0.00000000 + O 11 9 8 1.370714146076 113.98036726 179.96349563 + C 11 9 8 1.390669603236 120.67022878 0.00000000 + H 1 2 3 0.980570288710 104.54960365 0.06673943 + H 4 2 1 1.100306130883 113.27435246 180.02217518 + H 5 4 2 1.102909061407 116.95553884 359.95299938 + H 7 6 5 1.100453781451 118.94022475 359.96107241 + H 8 7 6 1.099282834403 121.53032687 180.01063118 + H 10 9 8 0.980632595126 106.68775678 180.05855528 + H 12 11 9 0.974240940810 109.86676854 180.05387449 + H 13 11 9 1.101596799210 119.23073314 180.00501073 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.582872870149 0.00000000 0.00000000 + O 2 1 0 2.311617560918 121.90994928 0.00000000 + C 2 1 3 2.780515134215 113.72138782 180.01756949 + C 4 2 1 2.572177617383 124.18980671 0.08097808 + C 5 4 2 2.751660080383 127.52534152 179.91152470 + C 6 5 4 2.673435153989 119.21163483 180.07776539 + C 7 6 5 2.645366176218 121.53768364 179.93690840 + C 8 7 6 2.648865094522 119.99481827 0.00000000 + O 9 8 7 2.555034123739 121.21394958 180.01869570 + C 9 8 7 2.691465792546 119.12790717 0.00000000 + O 11 9 8 2.590274343976 113.98036726 179.96349563 + C 11 9 8 2.627984692885 120.67022878 0.00000000 + H 1 2 3 1.853009300722 104.54960365 0.06673943 + H 4 2 1 2.079277250843 113.27435246 180.02217518 + H 5 4 2 2.084196076680 116.95553884 359.95299938 + H 7 6 5 2.079556269981 118.94022475 359.96107241 + H 8 7 6 2.077343500742 121.53032687 180.01063118 + H 10 9 8 1.853127042785 106.68775678 180.05855528 + H 12 11 9 1.841048566584 109.86676854 180.05387449 + H 13 11 9 2.081716260511 119.23073314 180.00501073 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 + + + ************************************************************ + * 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 ... 21 +Number of basis functions ... 1449 +Number of shells ... 445 +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 ... 7449 + # of shells in Aux-J ... 1667 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7449 + # of shells in Aux-JK ... 1667 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7449 + # of shells in Aux-C ... 1667 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 + => 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 ... 99235 +Shell pairs after pre-screening ... 58948 +Total number of primitive shell pairs ... 189778 +Primitive shell pairs kept ... 87678 + la=0 lb=0: 8061 shell pairs + la=1 lb=0: 13566 shell pairs + la=1 lb=1: 5806 shell pairs + la=2 lb=0: 8238 shell pairs + la=2 lb=1: 7107 shell pairs + la=2 lb=2: 2198 shell pairs + la=3 lb=0: 4166 shell pairs + la=3 lb=1: 3633 shell pairs + la=3 lb=2: 2172 shell pairs + la=3 lb=3: 577 shell pairs + la=4 lb=0: 1280 shell pairs + la=4 lb=1: 1076 shell pairs + la=4 lb=2: 669 shell pairs + la=4 lb=3: 341 shell pairs + la=4 lb=4: 58 shell pairs + +Checking whether 4 symmetric matrices of dimension 1449 fit in memory +:Max Core in MB = 4096.00 + MB in use = 80.08 + MB left = 4015.92 + MB needed = 32.06 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.795e-06 +Time for diagonalization ... 0.225 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.159 sec +Total time needed ... 0.398 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 ... 109064 +Total number of batches ... 1715 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5194 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 9.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 184.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7449 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1449 + Nuclear Repulsion ENuc .... 717.3298760512 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.4 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.4 sec) + promolecular density results + # of electrons = 93.996820825 + EX = -80.978567225 + EC = -3.154781991 + EX+EC = -84.133349216 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.5 sec +Maximum memory used throughout the entire GUESS-calculation: 150.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -647.9130978155441198 0.00e+00 8.64e-04 4.95e-02 2.88e-01 0.700 8.9 +Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization + Will do a full diagonalization + 2 -648.0801680611099300 -1.67e-01 5.90e-04 1.49e-02 8.31e-02 0.700 9.0 + ***Turning on AO-DIIS*** + 3 -648.1340526290160824 -5.39e-02 2.78e-04 7.60e-03 2.23e-02 0.700 8.1 + 4 -648.1671818735843544 -3.31e-02 4.61e-04 1.31e-02 1.13e-02 0.000 7.8 + 5 -648.2436635276800416 -7.65e-02 1.65e-04 5.25e-03 8.08e-03 0.000 8.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -648.2444501301739592 -7.87e-04 9.18e-05 3.12e-03 2.90e-03 8.6 + *** Restarting incremental Fock matrix formation *** + 7 -648.2445353025885879 -8.52e-05 9.07e-05 2.61e-03 5.06e-04 9.0 + 8 -648.2444976590967372 3.76e-05 2.45e-05 8.37e-04 1.67e-03 7.1 + 9 -648.2445493662750096 -5.17e-05 2.81e-05 7.11e-04 1.82e-04 7.4 + 10 -648.2445479571271107 1.41e-06 5.16e-06 1.63e-04 2.03e-04 7.5 + 11 -648.2445511523711730 -3.20e-06 1.19e-05 3.34e-04 1.05e-04 6.7 + 12 -648.2445510360988692 1.16e-07 4.43e-06 1.34e-04 1.25e-04 7.3 + 13 -648.2445512070167979 -1.71e-07 8.27e-06 1.98e-04 4.09e-05 6.4 + 14 -648.2445510034959852 2.04e-07 3.06e-06 9.57e-05 5.15e-05 6.8 + 15 -648.2445517730662914 -7.70e-07 6.83e-06 1.50e-04 1.21e-05 6.5 + 16 -648.2445515842290433 1.89e-07 1.12e-06 2.71e-05 2.40e-05 6.6 + 17 -648.2445511794470576 4.05e-07 7.47e-06 1.61e-04 4.78e-06 3.8 + 18 -648.2445514323445650 -2.53e-07 1.16e-06 6.46e-05 6.63e-06 4.1 + 19 -648.2445515421351274 -1.10e-07 5.69e-06 1.21e-04 3.63e-06 3.9 + 20 -648.2445514079787472 1.34e-07 1.11e-06 2.60e-05 5.09e-06 5.5 + 21 -648.2445513544943196 5.35e-08 2.03e-06 4.87e-05 1.06e-06 4.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 21 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -648.24455154813620 Eh -17639.63103 eV + +Components: +Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV +Electronic Energy : -1365.57442759933701 Eh -37159.16931 eV +One Electron Energy: -2306.82957647738704 Eh -62772.02404 eV +Two Electron Energy: 941.25514887805014 Eh 25612.85473 eV + +Virial components: +Potential Energy : -1293.62706872421404 Eh -35201.38214 eV +Kinetic Energy : 645.38251717607795 Eh 17561.75111 eV +Virial Ratio : 2.00443463263396 + +DFT components: +N(Alpha) : 47.000053825547 electrons +N(Beta) : 47.000053825547 electrons +N(Total) : 94.000107651094 electrons +E(X) : -82.227016967836 Eh +E(C) : -3.158531877501 Eh +E(XC) : -85.385548845336 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.3484e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8719e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0334e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9033e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0577e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.2517e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.818119 -512.0671 + 1 2.0000 -18.803846 -511.6787 + 2 2.0000 -18.790933 -511.3273 + 3 2.0000 -18.731241 -509.7030 + 4 2.0000 -10.004367 -272.2327 + 5 2.0000 -9.971782 -271.3460 + 6 2.0000 -9.969714 -271.2897 + 7 2.0000 -9.917722 -269.8749 + 8 2.0000 -9.917188 -269.8604 + 9 2.0000 -9.914687 -269.7923 + 10 2.0000 -9.909187 -269.6427 + 11 2.0000 -9.907123 -269.5865 + 12 2.0000 -9.902521 -269.4613 + 13 2.0000 -1.017212 -27.6797 + 14 2.0000 -1.006277 -27.3822 + 15 2.0000 -0.988787 -26.9063 + 16 2.0000 -0.918508 -24.9939 + 17 2.0000 -0.795878 -21.6569 + 18 2.0000 -0.736292 -20.0355 + 19 2.0000 -0.693223 -18.8635 + 20 2.0000 -0.682811 -18.5802 + 21 2.0000 -0.610560 -16.6142 + 22 2.0000 -0.600330 -16.3358 + 23 2.0000 -0.553802 -15.0697 + 24 2.0000 -0.524739 -14.2789 + 25 2.0000 -0.518264 -14.1027 + 26 2.0000 -0.507241 -13.8027 + 27 2.0000 -0.456328 -12.4173 + 28 2.0000 -0.439189 -11.9510 + 29 2.0000 -0.430641 -11.7184 + 30 2.0000 -0.412351 -11.2207 + 31 2.0000 -0.409041 -11.1306 + 32 2.0000 -0.404095 -10.9960 + 33 2.0000 -0.394835 -10.7440 + 34 2.0000 -0.384336 -10.4583 + 35 2.0000 -0.367487 -9.9998 + 36 2.0000 -0.356114 -9.6903 + 37 2.0000 -0.350125 -9.5274 + 38 2.0000 -0.343817 -9.3557 + 39 2.0000 -0.330508 -8.9936 + 40 2.0000 -0.330411 -8.9909 + 41 2.0000 -0.318638 -8.6706 + 42 2.0000 -0.277415 -7.5489 + 43 2.0000 -0.264581 -7.1996 + 44 2.0000 -0.232814 -6.3352 + 45 2.0000 -0.230233 -6.2650 + 46 2.0000 -0.201925 -5.4947 + 47 0.0000 -0.102899 -2.8000 + 48 0.0000 -0.054617 -1.4862 + 49 0.0000 -0.043797 -1.1918 + 50 0.0000 -0.022478 -0.6117 + 51 0.0000 -0.012470 -0.3393 + 52 0.0000 -0.006713 -0.1827 + 53 0.0000 0.000521 0.0142 + 54 0.0000 0.015256 0.4151 + 55 0.0000 0.027330 0.7437 + 56 0.0000 0.029842 0.8120 + 57 0.0000 0.038183 1.0390 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.366705 + 1 C : 0.445490 + 2 O : -0.440173 + 3 C : -0.168613 + 4 C : -0.035403 + 5 C : 0.032731 + 6 C : -0.082437 + 7 C : -0.121695 + 8 C : 0.165671 + 9 O : -0.355312 + 10 C : 0.179765 + 11 O : -0.385715 + 12 C : -0.095774 + 13 H : 0.257052 + 14 H : 0.089308 + 15 H : 0.099732 + 16 H : 0.100544 + 17 H : 0.113341 + 18 H : 0.271198 + 19 H : 0.251537 + 20 H : 0.045459 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.791206 s : 3.791206 + pz : 1.731581 p : 4.538063 + px : 1.330176 + py : 1.476307 + dz2 : 0.004733 d : 0.034717 + dxz : 0.001751 + dyz : 0.008133 + dx2y2 : 0.012459 + dxy : 0.007640 + f0 : 0.000390 f : 0.002522 + f+1 : 0.000378 + f-1 : 0.000447 + f+2 : 0.000248 + f-2 : 0.000212 + f+3 : 0.000477 + f-3 : 0.000369 + g0 : 0.000015 g : 0.000197 + g+1 : 0.000003 + g-1 : 0.000020 + g+2 : 0.000022 + g-2 : 0.000009 + g+3 : 0.000024 + g-3 : 0.000009 + g+4 : 0.000054 + g-4 : 0.000041 + + 1 C s : 2.985138 s : 2.985138 + pz : 0.782506 p : 2.319211 + px : 0.834402 + py : 0.702304 + dz2 : 0.013358 d : 0.229216 + dxz : 0.036187 + dyz : 0.051844 + dx2y2 : 0.091631 + dxy : 0.036196 + f0 : 0.002032 f : 0.019371 + f+1 : 0.001231 + f-1 : 0.001843 + f+2 : 0.001960 + f-2 : 0.002690 + f+3 : 0.003138 + f-3 : 0.006477 + g0 : 0.000085 g : 0.001574 + g+1 : 0.000078 + g-1 : 0.000134 + g+2 : 0.000088 + g-2 : 0.000143 + g+3 : 0.000214 + g-3 : 0.000071 + g+4 : 0.000357 + g-4 : 0.000404 + + 2 O s : 3.894772 s : 3.894772 + pz : 1.422857 p : 4.505933 + px : 1.591197 + py : 1.491879 + dz2 : 0.004077 d : 0.036370 + dxz : 0.005440 + dyz : 0.008751 + dx2y2 : 0.008431 + dxy : 0.009671 + f0 : 0.000343 f : 0.002888 + f+1 : 0.000144 + f-1 : 0.000217 + f+2 : 0.000106 + f-2 : 0.000718 + f+3 : 0.000573 + f-3 : 0.000788 + g0 : 0.000014 g : 0.000210 + g+1 : 0.000016 + g-1 : 0.000026 + g+2 : 0.000007 + g-2 : 0.000023 + g+3 : 0.000032 + g-3 : 0.000012 + g+4 : 0.000034 + g-4 : 0.000047 + + 3 C s : 3.204471 s : 3.204471 + pz : 1.011711 p : 2.864659 + px : 0.870132 + py : 0.982815 + dz2 : 0.008392 d : 0.091319 + dxz : 0.016322 + dyz : 0.011110 + dx2y2 : 0.034919 + dxy : 0.020577 + f0 : 0.001239 f : 0.007691 + f+1 : 0.000795 + f-1 : 0.000719 + f+2 : 0.000624 + f-2 : 0.000720 + f+3 : 0.001362 + f-3 : 0.002233 + g0 : 0.000016 g : 0.000474 + g+1 : 0.000024 + g-1 : 0.000025 + g+2 : 0.000022 + g-2 : 0.000033 + g+3 : 0.000079 + g-3 : 0.000019 + g+4 : 0.000124 + g-4 : 0.000133 + + 4 C s : 3.196952 s : 3.196952 + pz : 0.886219 p : 2.720108 + px : 0.877269 + py : 0.956620 + dz2 : 0.007247 d : 0.109825 + dxz : 0.027067 + dyz : 0.009969 + dx2y2 : 0.029186 + dxy : 0.036356 + f0 : 0.001191 f : 0.008034 + f+1 : 0.000756 + f-1 : 0.000683 + f+2 : 0.000785 + f-2 : 0.000825 + f+3 : 0.001408 + f-3 : 0.002387 + g0 : 0.000015 g : 0.000483 + g+1 : 0.000037 + g-1 : 0.000025 + g+2 : 0.000022 + g-2 : 0.000034 + g+3 : 0.000082 + g-3 : 0.000014 + g+4 : 0.000120 + g-4 : 0.000134 + + 5 C s : 3.183307 s : 3.183307 + pz : 0.957868 p : 2.616833 + px : 0.812736 + py : 0.846229 + dz2 : 0.010078 d : 0.155551 + dxz : 0.026478 + dyz : 0.025753 + dx2y2 : 0.044554 + dxy : 0.048688 + f0 : 0.001555 f : 0.011036 + f+1 : 0.001015 + f-1 : 0.001032 + f+2 : 0.000905 + f-2 : 0.001204 + f+3 : 0.001436 + f-3 : 0.003889 + g0 : 0.000024 g : 0.000542 + g+1 : 0.000032 + g-1 : 0.000030 + g+2 : 0.000029 + g-2 : 0.000044 + g+3 : 0.000100 + g-3 : 0.000014 + g+4 : 0.000138 + g-4 : 0.000131 + + 6 C s : 3.157526 s : 3.157526 + pz : 0.947101 p : 2.806576 + px : 0.916400 + py : 0.943074 + dz2 : 0.006912 d : 0.109400 + dxz : 0.023751 + dyz : 0.012046 + dx2y2 : 0.023787 + dxy : 0.042904 + f0 : 0.001293 f : 0.008445 + f+1 : 0.000770 + f-1 : 0.000848 + f+2 : 0.001118 + f-2 : 0.000664 + f+3 : 0.001202 + f-3 : 0.002550 + g0 : 0.000016 g : 0.000491 + g+1 : 0.000038 + g-1 : 0.000022 + g+2 : 0.000031 + g-2 : 0.000028 + g+3 : 0.000090 + g-3 : 0.000006 + g+4 : 0.000127 + g-4 : 0.000133 + + 7 C s : 3.165424 s : 3.165424 + pz : 0.989152 p : 2.861948 + px : 0.922737 + py : 0.950059 + dz2 : 0.007357 d : 0.085558 + dxz : 0.021778 + dyz : 0.009898 + dx2y2 : 0.015778 + dxy : 0.030749 + f0 : 0.001278 f : 0.008267 + f+1 : 0.000867 + f-1 : 0.000973 + f+2 : 0.001061 + f-2 : 0.000644 + f+3 : 0.001230 + f-3 : 0.002214 + g0 : 0.000019 g : 0.000498 + g+1 : 0.000035 + g-1 : 0.000017 + g+2 : 0.000030 + g-2 : 0.000034 + g+3 : 0.000090 + g-3 : 0.000010 + g+4 : 0.000129 + g-4 : 0.000135 + + 8 C s : 3.090121 s : 3.090121 + pz : 0.949324 p : 2.571203 + px : 0.712851 + py : 0.909027 + dz2 : 0.010122 d : 0.156853 + dxz : 0.050069 + dyz : 0.022647 + dx2y2 : 0.012788 + dxy : 0.061227 + f0 : 0.002136 f : 0.015213 + f+1 : 0.001322 + f-1 : 0.001291 + f+2 : 0.002532 + f-2 : 0.001106 + f+3 : 0.001754 + f-3 : 0.005072 + g0 : 0.000042 g : 0.000939 + g+1 : 0.000125 + g-1 : 0.000027 + g+2 : 0.000081 + g-2 : 0.000062 + g+3 : 0.000138 + g-3 : 0.000014 + g+4 : 0.000240 + g-4 : 0.000209 + + 9 O s : 3.798456 s : 3.798456 + pz : 1.736313 p : 4.515243 + px : 1.312391 + py : 1.466539 + dz2 : 0.004023 d : 0.038550 + dxz : 0.010078 + dyz : 0.002568 + dx2y2 : 0.013397 + dxy : 0.008484 + f0 : 0.000525 f : 0.002843 + f+1 : 0.000468 + f-1 : 0.000264 + f+2 : 0.000465 + f-2 : 0.000063 + f+3 : 0.000472 + f-3 : 0.000585 + g0 : 0.000011 g : 0.000221 + g+1 : 0.000028 + g-1 : 0.000008 + g+2 : 0.000025 + g-2 : 0.000005 + g+3 : 0.000030 + g-3 : 0.000004 + g+4 : 0.000046 + g-4 : 0.000065 + + 10 C s : 3.090292 s : 3.090292 + pz : 0.974799 p : 2.570832 + px : 0.826484 + py : 0.769549 + dz2 : 0.010728 d : 0.143063 + dxz : 0.033915 + dyz : 0.029191 + dx2y2 : 0.035676 + dxy : 0.033553 + f0 : 0.002050 f : 0.015141 + f+1 : 0.001299 + f-1 : 0.001528 + f+2 : 0.001394 + f-2 : 0.002184 + f+3 : 0.001844 + f-3 : 0.004844 + g0 : 0.000058 g : 0.000907 + g+1 : 0.000069 + g-1 : 0.000068 + g+2 : 0.000046 + g-2 : 0.000086 + g+3 : 0.000136 + g-3 : 0.000032 + g+4 : 0.000215 + g-4 : 0.000198 + + 11 O s : 3.783943 s : 3.783943 + pz : 1.770275 p : 4.560167 + px : 1.542332 + py : 1.247560 + dz2 : 0.004545 d : 0.038393 + dxz : 0.005837 + dyz : 0.006040 + dx2y2 : 0.007535 + dxy : 0.014436 + f0 : 0.000475 f : 0.002999 + f+1 : 0.000320 + f-1 : 0.000577 + f+2 : 0.000145 + f-2 : 0.000444 + f+3 : 0.000553 + f-3 : 0.000484 + g0 : 0.000014 g : 0.000213 + g+1 : 0.000013 + g-1 : 0.000013 + g+2 : 0.000003 + g-2 : 0.000028 + g+3 : 0.000029 + g-3 : 0.000010 + g+4 : 0.000047 + g-4 : 0.000055 + + 12 C s : 3.185132 s : 3.185132 + pz : 0.996379 p : 2.818954 + px : 0.883521 + py : 0.939054 + dz2 : 0.008445 d : 0.082879 + dxz : 0.021522 + dyz : 0.009842 + dx2y2 : 0.021942 + dxy : 0.021129 + f0 : 0.001325 f : 0.008316 + f+1 : 0.000836 + f-1 : 0.000955 + f+2 : 0.001086 + f-2 : 0.000715 + f+3 : 0.001269 + f-3 : 0.002130 + g0 : 0.000019 g : 0.000491 + g+1 : 0.000040 + g-1 : 0.000018 + g+2 : 0.000031 + g-2 : 0.000029 + g+3 : 0.000087 + g-3 : 0.000011 + g+4 : 0.000121 + g-4 : 0.000136 + + 13 H s : 0.652081 s : 0.652081 + pz : 0.034521 p : 0.081293 + px : 0.022387 + py : 0.024385 + dz2 : 0.000522 d : 0.009320 + dxz : 0.003867 + dyz : 0.000223 + dx2y2 : 0.001609 + dxy : 0.003099 + f0 : 0.000036 f : 0.000253 + f+1 : 0.000026 + f-1 : 0.000006 + f+2 : 0.000059 + f-2 : 0.000002 + f+3 : 0.000045 + f-3 : 0.000078 + + 14 H s : 0.858070 s : 0.858070 + pz : 0.018128 p : 0.048528 + px : 0.015537 + py : 0.014863 + dz2 : 0.000393 d : 0.004062 + dxz : 0.000221 + dyz : 0.001317 + dx2y2 : 0.001006 + dxy : 0.001125 + f0 : 0.000004 f : 0.000031 + f+1 : 0.000001 + f-1 : 0.000006 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000008 + + 15 H s : 0.850269 s : 0.850269 + pz : 0.015002 p : 0.045879 + px : 0.016613 + py : 0.014264 + dz2 : 0.000356 d : 0.004091 + dxz : 0.000367 + dyz : 0.001060 + dx2y2 : 0.001283 + dxy : 0.001024 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000010 + + 16 H s : 0.851586 s : 0.851586 + pz : 0.018340 p : 0.044075 + px : 0.013128 + py : 0.012608 + dz2 : 0.000342 d : 0.003767 + dxz : 0.000449 + dyz : 0.000956 + dx2y2 : 0.001331 + dxy : 0.000689 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000009 + + 17 H s : 0.841353 s : 0.841353 + pz : 0.017042 p : 0.041542 + px : 0.011612 + py : 0.012888 + dz2 : 0.000287 d : 0.003736 + dxz : 0.000422 + dyz : 0.001035 + dx2y2 : 0.001228 + dxy : 0.000764 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000009 + + 18 H s : 0.623938 s : 0.623938 + pz : 0.038130 p : 0.094423 + px : 0.023978 + py : 0.032316 + dz2 : 0.001018 d : 0.010193 + dxz : 0.000846 + dyz : 0.003217 + dx2y2 : 0.002289 + dxy : 0.002822 + f0 : 0.000031 f : 0.000249 + f+1 : 0.000010 + f-1 : 0.000043 + f+2 : 0.000033 + f-2 : 0.000029 + f+3 : 0.000042 + f-3 : 0.000062 + + 19 H s : 0.649793 s : 0.649793 + pz : 0.039703 p : 0.088085 + px : 0.025421 + py : 0.022961 + dz2 : 0.000794 d : 0.010322 + dxz : 0.001348 + dyz : 0.003278 + dx2y2 : 0.003016 + dxy : 0.001886 + f0 : 0.000037 f : 0.000264 + f+1 : 0.000013 + f-1 : 0.000032 + f+2 : 0.000017 + f-2 : 0.000051 + f+3 : 0.000042 + f-3 : 0.000071 + + 20 H s : 0.899049 s : 0.899049 + pz : 0.019367 p : 0.051285 + px : 0.016784 + py : 0.015133 + dz2 : 0.000377 d : 0.004173 + dxz : 0.000442 + dyz : 0.001118 + dx2y2 : 0.001263 + dxy : 0.000973 + f0 : 0.000005 f : 0.000034 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.577903 + 1 C : -0.602746 + 2 O : 0.219318 + 3 C : 0.101200 + 4 C : 0.117846 + 5 C : -0.106391 + 6 C : 0.111513 + 7 C : 0.117107 + 8 C : -0.231510 + 9 O : 0.605103 + 10 C : -0.222786 + 11 O : 0.592537 + 12 C : 0.126279 + 13 H : -0.331073 + 14 H : -0.087195 + 15 H : -0.072931 + 16 H : -0.077819 + 17 H : -0.076492 + 18 H : -0.349205 + 19 H : -0.327167 + 20 H : -0.083489 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.065710 s : 3.065710 + pz : 1.476494 p : 4.170204 + px : 1.283269 + py : 1.410442 + dz2 : 0.022176 d : 0.167841 + dxz : 0.007813 + dyz : 0.030411 + dx2y2 : 0.061655 + dxy : 0.045786 + f0 : 0.001267 f : 0.017257 + f+1 : 0.001064 + f-1 : 0.001647 + f+2 : 0.002095 + f-2 : 0.001127 + f+3 : 0.004500 + f-3 : 0.005557 + g0 : 0.000080 g : 0.001084 + g+1 : 0.000095 + g-1 : 0.000096 + g+2 : 0.000135 + g-2 : 0.000088 + g+3 : 0.000124 + g-3 : 0.000104 + g+4 : 0.000318 + g-4 : 0.000044 + + 1 C s : 2.613469 s : 2.613469 + pz : 0.711803 p : 2.596219 + px : 0.970285 + py : 0.914131 + dz2 : 0.105229 d : 1.187156 + dxz : 0.138286 + dyz : 0.211229 + dx2y2 : 0.412402 + dxy : 0.320010 + f0 : 0.010193 f : 0.191376 + f+1 : 0.009683 + f-1 : 0.015298 + f+2 : 0.018028 + f-2 : 0.029497 + f+3 : 0.037760 + f-3 : 0.070915 + g0 : 0.001154 g : 0.014526 + g+1 : 0.001025 + g-1 : 0.002039 + g+2 : 0.001453 + g-2 : 0.001522 + g+3 : 0.001207 + g-3 : 0.000761 + g+4 : 0.002409 + g-4 : 0.002956 + + 2 O s : 3.288100 s : 3.288100 + pz : 1.306477 p : 4.334008 + px : 1.527738 + py : 1.499792 + dz2 : 0.015597 d : 0.140202 + dxz : 0.012862 + dyz : 0.022118 + dx2y2 : 0.046488 + dxy : 0.043137 + f0 : 0.001456 f : 0.016772 + f+1 : 0.001000 + f-1 : 0.001462 + f+2 : 0.000660 + f-2 : 0.002530 + f+3 : 0.003769 + f-3 : 0.005896 + g0 : 0.000081 g : 0.001600 + g+1 : 0.000079 + g-1 : 0.000138 + g+2 : 0.000071 + g-2 : 0.000150 + g+3 : 0.000180 + g-3 : 0.000077 + g+4 : 0.000328 + g-4 : 0.000496 + + 3 C s : 2.607755 s : 2.607755 + pz : 0.821935 p : 2.764858 + px : 0.962149 + py : 0.980774 + dz2 : 0.042548 d : 0.477255 + dxz : 0.065873 + dyz : 0.040305 + dx2y2 : 0.187062 + dxy : 0.141467 + f0 : 0.003446 f : 0.046431 + f+1 : 0.004196 + f-1 : 0.002591 + f+2 : 0.004673 + f-2 : 0.004842 + f+3 : 0.009583 + f-3 : 0.017102 + g0 : 0.000151 g : 0.002500 + g+1 : 0.000273 + g-1 : 0.000224 + g+2 : 0.000303 + g-2 : 0.000252 + g+3 : 0.000205 + g-3 : 0.000098 + g+4 : 0.000375 + g-4 : 0.000619 + + 4 C s : 2.600517 s : 2.600517 + pz : 0.741595 p : 2.695592 + px : 0.975423 + py : 0.978574 + dz2 : 0.041258 d : 0.533790 + dxz : 0.104903 + dyz : 0.045789 + dx2y2 : 0.174567 + dxy : 0.167273 + f0 : 0.003108 f : 0.049666 + f+1 : 0.004210 + f-1 : 0.002568 + f+2 : 0.006069 + f-2 : 0.005860 + f+3 : 0.009109 + f-3 : 0.018742 + g0 : 0.000143 g : 0.002590 + g+1 : 0.000409 + g-1 : 0.000236 + g+2 : 0.000280 + g-2 : 0.000286 + g+3 : 0.000176 + g-3 : 0.000087 + g+4 : 0.000320 + g-4 : 0.000653 + + 5 C s : 2.587549 s : 2.587549 + pz : 0.814775 p : 2.759801 + px : 0.964614 + py : 0.980411 + dz2 : 0.061051 d : 0.687091 + dxz : 0.095477 + dyz : 0.107398 + dx2y2 : 0.216555 + dxy : 0.206609 + f0 : 0.004484 f : 0.068733 + f+1 : 0.004918 + f-1 : 0.004295 + f+2 : 0.007419 + f-2 : 0.009638 + f+3 : 0.009701 + f-3 : 0.028278 + g0 : 0.000231 g : 0.003217 + g+1 : 0.000347 + g-1 : 0.000310 + g+2 : 0.000305 + g-2 : 0.000371 + g+3 : 0.000289 + g-3 : 0.000143 + g+4 : 0.000613 + g-4 : 0.000609 + + 6 C s : 2.593831 s : 2.593831 + pz : 0.782585 p : 2.715002 + px : 0.981885 + py : 0.950533 + dz2 : 0.042113 d : 0.525691 + dxz : 0.095037 + dyz : 0.049410 + dx2y2 : 0.150439 + dxy : 0.188692 + f0 : 0.003216 f : 0.051440 + f+1 : 0.003854 + f-1 : 0.003238 + f+2 : 0.008692 + f-2 : 0.004348 + f+3 : 0.008298 + f-3 : 0.019794 + g0 : 0.000136 g : 0.002523 + g+1 : 0.000408 + g-1 : 0.000204 + g+2 : 0.000300 + g-2 : 0.000295 + g+3 : 0.000195 + g-3 : 0.000060 + g+4 : 0.000415 + g-4 : 0.000510 + + 7 C s : 2.596187 s : 2.596187 + pz : 0.808321 p : 2.738952 + px : 0.984046 + py : 0.946586 + dz2 : 0.044216 d : 0.494624 + dxz : 0.087914 + dyz : 0.043053 + dx2y2 : 0.139666 + dxy : 0.179774 + f0 : 0.003171 f : 0.050563 + f+1 : 0.003906 + f-1 : 0.003646 + f+2 : 0.007882 + f-2 : 0.005162 + f+3 : 0.008768 + f-3 : 0.018028 + g0 : 0.000174 g : 0.002567 + g+1 : 0.000385 + g-1 : 0.000183 + g+2 : 0.000262 + g-2 : 0.000338 + g+3 : 0.000204 + g-3 : 0.000093 + g+4 : 0.000356 + g-4 : 0.000572 + + 8 C s : 2.583737 s : 2.583737 + pz : 0.803279 p : 2.644614 + px : 0.843941 + py : 0.997394 + dz2 : 0.079367 d : 0.874343 + dxz : 0.182293 + dyz : 0.096459 + dx2y2 : 0.255827 + dxy : 0.260397 + f0 : 0.008187 f : 0.121012 + f+1 : 0.011433 + f-1 : 0.005329 + f+2 : 0.023007 + f-2 : 0.009104 + f+3 : 0.020015 + f-3 : 0.043938 + g0 : 0.000475 g : 0.007804 + g+1 : 0.001512 + g-1 : 0.000294 + g+2 : 0.000973 + g-2 : 0.000635 + g+3 : 0.000732 + g-3 : 0.000172 + g+4 : 0.001502 + g-4 : 0.001509 + + 9 O s : 3.050122 s : 3.050122 + pz : 1.480281 p : 4.145358 + px : 1.283700 + py : 1.381376 + dz2 : 0.016881 d : 0.179637 + dxz : 0.045575 + dyz : 0.003902 + dx2y2 : 0.052646 + dxy : 0.060632 + f0 : 0.002064 f : 0.018566 + f+1 : 0.001421 + f-1 : 0.000777 + f+2 : 0.003347 + f-2 : 0.000312 + f+3 : 0.003755 + f-3 : 0.006890 + g0 : 0.000059 g : 0.001214 + g+1 : 0.000222 + g-1 : 0.000048 + g+2 : 0.000137 + g-2 : 0.000095 + g+3 : 0.000206 + g-3 : 0.000034 + g+4 : 0.000030 + g-4 : 0.000383 + + 10 C s : 2.582298 s : 2.582298 + pz : 0.821432 p : 2.655091 + px : 0.972925 + py : 0.860734 + dz2 : 0.080407 d : 0.858525 + dxz : 0.146663 + dyz : 0.130063 + dx2y2 : 0.226596 + dxy : 0.274795 + f0 : 0.007566 f : 0.119460 + f+1 : 0.008554 + f-1 : 0.009303 + f+2 : 0.011360 + f-2 : 0.021000 + f+3 : 0.019008 + f-3 : 0.042668 + g0 : 0.000619 g : 0.007412 + g+1 : 0.000844 + g-1 : 0.000739 + g+2 : 0.000446 + g-2 : 0.001100 + g+3 : 0.000672 + g-3 : 0.000376 + g+4 : 0.001375 + g-4 : 0.001241 + + 11 O s : 3.040410 s : 3.040410 + pz : 1.508161 p : 4.159357 + px : 1.429096 + py : 1.222101 + dz2 : 0.020920 d : 0.188872 + dxz : 0.021504 + dyz : 0.030596 + dx2y2 : 0.055414 + dxy : 0.060438 + f0 : 0.001749 f : 0.017647 + f+1 : 0.000959 + f-1 : 0.001931 + f+2 : 0.000683 + f-2 : 0.002758 + f+3 : 0.003980 + f-3 : 0.005588 + g0 : 0.000088 g : 0.001177 + g+1 : 0.000089 + g-1 : 0.000129 + g+2 : 0.000062 + g-2 : 0.000205 + g+3 : 0.000185 + g-3 : 0.000076 + g+4 : 0.000082 + g-4 : 0.000262 + + 12 C s : 2.587507 s : 2.587507 + pz : 0.816245 p : 2.734155 + px : 0.969238 + py : 0.948672 + dz2 : 0.046069 d : 0.498112 + dxz : 0.094051 + dyz : 0.042751 + dx2y2 : 0.159111 + dxy : 0.156129 + f0 : 0.003233 f : 0.051375 + f+1 : 0.004132 + f-1 : 0.003595 + f+2 : 0.008561 + f-2 : 0.005086 + f+3 : 0.008825 + f-3 : 0.017943 + g0 : 0.000168 g : 0.002572 + g+1 : 0.000427 + g-1 : 0.000173 + g+2 : 0.000291 + g-2 : 0.000293 + g+3 : 0.000209 + g-3 : 0.000101 + g+4 : 0.000350 + g-4 : 0.000560 + + 13 H s : 0.678111 s : 0.678111 + pz : 0.123813 p : 0.461028 + px : 0.223949 + py : 0.113266 + dz2 : 0.014954 d : 0.181620 + dxz : 0.061288 + dyz : 0.001208 + dx2y2 : 0.043358 + dxy : 0.060812 + f0 : 0.001404 f : 0.010315 + f+1 : 0.001187 + f-1 : 0.000215 + f+2 : 0.002281 + f-2 : 0.000100 + f+3 : 0.002026 + f-3 : 0.003102 + + 14 H s : 0.787276 s : 0.787276 + pz : 0.068275 p : 0.237119 + px : 0.063787 + py : 0.105058 + dz2 : 0.006121 d : 0.061130 + dxz : 0.002980 + dyz : 0.017208 + dx2y2 : 0.016733 + dxy : 0.018089 + f0 : 0.000160 f : 0.001669 + f+1 : 0.000052 + f-1 : 0.000242 + f+2 : 0.000235 + f-2 : 0.000172 + f+3 : 0.000333 + f-3 : 0.000475 + + 15 H s : 0.773540 s : 0.773540 + pz : 0.059226 p : 0.236942 + px : 0.073475 + py : 0.104240 + dz2 : 0.005890 d : 0.060814 + dxz : 0.003988 + dyz : 0.014414 + dx2y2 : 0.019603 + dxy : 0.016919 + f0 : 0.000143 f : 0.001636 + f+1 : 0.000066 + f-1 : 0.000205 + f+2 : 0.000176 + f-2 : 0.000200 + f+3 : 0.000291 + f-3 : 0.000554 + + 16 H s : 0.787488 s : 0.787488 + pz : 0.067933 p : 0.229224 + px : 0.068685 + py : 0.092605 + dz2 : 0.005706 d : 0.059458 + dxz : 0.005993 + dyz : 0.013225 + dx2y2 : 0.020108 + dxy : 0.014427 + f0 : 0.000157 f : 0.001649 + f+1 : 0.000089 + f-1 : 0.000183 + f+2 : 0.000116 + f-2 : 0.000277 + f+3 : 0.000281 + f-3 : 0.000546 + + 17 H s : 0.789449 s : 0.789449 + pz : 0.066585 p : 0.225610 + px : 0.063795 + py : 0.095230 + dz2 : 0.005216 d : 0.059773 + dxz : 0.005300 + dyz : 0.014702 + dx2y2 : 0.019365 + dxy : 0.015190 + f0 : 0.000182 f : 0.001660 + f+1 : 0.000074 + f-1 : 0.000172 + f+2 : 0.000126 + f-2 : 0.000268 + f+3 : 0.000278 + f-3 : 0.000560 + + 18 H s : 0.660220 s : 0.660220 + pz : 0.137879 p : 0.496993 + px : 0.107560 + py : 0.251554 + dz2 : 0.019792 d : 0.181770 + dxz : 0.008561 + dyz : 0.053683 + dx2y2 : 0.053477 + dxy : 0.046257 + f0 : 0.001106 f : 0.010222 + f+1 : 0.000297 + f-1 : 0.001688 + f+2 : 0.001549 + f-2 : 0.001013 + f+3 : 0.001916 + f-3 : 0.002653 + + 19 H s : 0.670866 s : 0.670866 + pz : 0.133775 p : 0.465520 + px : 0.164444 + py : 0.167301 + dz2 : 0.017098 d : 0.180257 + dxz : 0.019999 + dyz : 0.044181 + dx2y2 : 0.048801 + dxy : 0.050179 + f0 : 0.001319 f : 0.010524 + f+1 : 0.000566 + f-1 : 0.001156 + f+2 : 0.000562 + f-2 : 0.002053 + f+3 : 0.001919 + f-3 : 0.002949 + + 20 H s : 0.782456 s : 0.782456 + pz : 0.069374 p : 0.238677 + px : 0.071682 + py : 0.097621 + dz2 : 0.005419 d : 0.060694 + dxz : 0.005006 + dyz : 0.015478 + dx2y2 : 0.019154 + dxy : 0.015638 + f0 : 0.000184 f : 0.001662 + f+1 : 0.000073 + f-1 : 0.000179 + f+2 : 0.000143 + f-2 : 0.000257 + f+3 : 0.000269 + f-3 : 0.000557 + + + + ***************************** + * 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 O 8.3667 8.0000 -0.3667 2.1122 2.1122 -0.0000 + 1 C 5.5545 6.0000 0.4455 4.0883 4.0883 -0.0000 + 2 O 8.4402 8.0000 -0.4402 2.0377 2.0377 -0.0000 + 3 C 6.1686 6.0000 -0.1686 3.9384 3.9384 -0.0000 + 4 C 6.0354 6.0000 -0.0354 3.9457 3.9457 0.0000 + 5 C 5.9673 6.0000 0.0327 3.9139 3.9139 0.0000 + 6 C 6.0824 6.0000 -0.0824 4.0147 4.0147 -0.0000 + 7 C 6.1217 6.0000 -0.1217 3.9607 3.9607 -0.0000 + 8 C 5.8343 6.0000 0.1657 4.0314 4.0314 -0.0000 + 9 O 8.3553 8.0000 -0.3553 2.1482 2.1482 0.0000 + 10 C 5.8202 6.0000 0.1798 3.9404 3.9404 -0.0000 + 11 O 8.3857 8.0000 -0.3857 2.1241 2.1241 -0.0000 + 12 C 6.0958 6.0000 -0.0958 3.9307 3.9307 -0.0000 + 13 H 0.7429 1.0000 0.2571 1.0320 1.0320 0.0000 + 14 H 0.9107 1.0000 0.0893 1.0508 1.0508 -0.0000 + 15 H 0.9003 1.0000 0.0997 1.0408 1.0408 0.0000 + 16 H 0.8995 1.0000 0.1005 1.0305 1.0305 -0.0000 + 17 H 0.8867 1.0000 0.1133 1.0249 1.0249 0.0000 + 18 H 0.7288 1.0000 0.2712 1.0204 1.0204 0.0000 + 19 H 0.7485 1.0000 0.2515 1.0265 1.0265 -0.0000 + 20 H 0.9545 1.0000 0.0455 1.0581 1.0581 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1070 B( 0-O , 13-H ) : 0.9337 B( 1-C , 2-O ) : 1.8174 +B( 1-C , 3-C ) : 1.0794 B( 3-C , 4-C ) : 1.6665 B( 3-C , 14-H ) : 0.9979 +B( 4-C , 5-C ) : 1.0855 B( 4-C , 15-H ) : 0.9908 B( 5-C , 6-C ) : 1.3563 +B( 5-C , 12-C ) : 1.2962 B( 6-C , 7-C ) : 1.4240 B( 6-C , 16-H ) : 0.9893 +B( 7-C , 8-C ) : 1.3716 B( 7-C , 17-H ) : 0.9815 B( 8-C , 9-O ) : 1.0942 +B( 8-C , 10-C ) : 1.3468 B( 9-O , 18-H ) : 0.9412 B( 10-C , 11-O ) : 1.0240 +B( 10-C , 12-C ) : 1.4344 B( 11-O , 19-H ) : 0.9665 B( 12-C , 20-H ) : 1.0150 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 30 sec + +Total time .... 150.637 sec +Sum of individual times .... 146.466 sec ( 97.2%) + +SCF preparation .... 0.844 sec ( 0.6%) +Fock matrix formation .... 130.504 sec ( 86.6%) + Startup .... 0.416 sec ( 0.3% of F) + Split-RI-J .... 108.565 sec ( 83.2% of F) + XC integration .... 23.826 sec ( 18.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 3.077 sec ( 12.9% of XC) + Density eval. .... 7.464 sec ( 31.3% of XC) + XC-Functional eval. .... 0.106 sec ( 0.4% of XC) + XC-Potential eval. .... 10.334 sec ( 43.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.526 sec ( 1.0%) +Total Energy calculation .... 0.642 sec ( 0.4%) +Population analysis .... 0.316 sec ( 0.2%) +Orbital Transformation .... 1.231 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.560 sec ( 3.7%) +SOSCF solution .... 5.842 sec ( 3.9%) +Finished LeanSCF after 150.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 195.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1553, -0.1539, -0.2387) +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 ( 3.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec) + +Property integrals calculated in 5.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 204.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.244551548136 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ... -0.155269 -0.153922 -0.238727 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +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 ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 4.5782e-17 ( 1.2 sec 15/ 15 done) + +CP-SCF equations solved in 1.2 sec +Response densities calculated in 0.8 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5161e-01 ( 13.3 sec 0/ 35 done) + ITERATION 1: ||err||_max = 8.3313e-02 ( 13.3 sec 0/ 35 done) + ITERATION 2: ||err||_max = 2.1974e-02 ( 13.4 sec 0/ 35 done) + ITERATION 3: ||err||_max = 3.1417e-03 ( 15.1 sec 0/ 35 done) + ITERATION 4: ||err||_max = 5.8391e-04 ( 15.8 sec 20/ 35 done) + ITERATION 5: ||err||_max = 9.4202e-05 ( 6.8 sec 35/ 35 done) + +CP-SCF equations solved in 77.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1286.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ... -0.155269 -0.153922 -0.238727 + +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 ( 8 nuclei, 15 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 : -648.2445515481362008 Eh +Basis : AO + X Y Z +Electronic contribution: -0.182478368 -1.134906933 0.236467416 +Nuclear contribution : 1.305394141 1.088366668 -0.170664276 + ----------------------------------------- +Total Dipole Moment : 1.122915774 -0.046540264 0.065803140 + ----------------------------------------- +Magnitude (a.u.) : 1.125804550 +Magnitude (Debye) : 2.861567753 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.075160 0.010641 0.009321 +Rotational constants in MHz : 2253.228169 319.005645 279.443051 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.117598 -0.135675 -0.001389 +x,y,z [Debye]: -2.840710 -0.344858 -0.003530 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 15 + ---- + Number of nuclear pairs to calculate DSO terms: 15 + Number of nuclear pairs to calculate PSO terms: 15 + Number of nuclear pairs to calculate FC terms: 15 + Number of nuclear pairs to calculate SD terms: 15 + Number of nuclear pairs to calculate SD/FC terms: 15 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.8 sec) + +Processing PSO nuclear pairs ... done ( 1.2 sec) +Processing SD/FC nuclear pairs ... done ( 2.2 sec) + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0197 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6426 -1.5000 0.4774 + -3.8159 -2.7888 -0.4054 + 0.9804 -0.2931 -3.6916 +Paramagnetic contribution to J (Hz): + 0.7163 1.2304 -0.4083 + 3.6544 2.7070 0.3837 + -0.9346 0.2662 3.5543 +Fermi-contact contribution to J (Hz): + 2.2495 0.0000 0.0000 + 0.0000 2.2495 0.0000 + 0.0000 0.0000 2.2495 +Spin-dipolar contribution to J (Hz): + 0.0171 0.0556 -0.0124 + -0.0154 0.0034 0.0041 + 0.0027 0.0076 0.0247 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1542 0.1298 -0.0510 + 0.1298 -0.1305 0.1015 + -0.0510 0.1015 0.2847 + +Total spin-spin coupling tensor J (Hz): + 2.1862 -0.0843 0.0056 + -0.0471 2.0406 0.0838 + -0.0025 0.0822 2.4216 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -4.191 0.871 -3.803 iso= -2.374 + J[13,14](PSO) 3.993 -0.673 3.657 iso= 2.326 + J[13,14](FC) 2.250 2.250 2.250 iso= 2.250 + J[13,14](SD) 0.017 0.002 0.026 iso= 0.015 + J[13,14](SD/FC) -0.067 -0.242 0.309 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 2.001 2.208 2.439 iso= 2.216 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3726 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1724 0.0220 0.2087 + 3.4805 -3.6624 0.2592 + -0.5293 0.0895 -3.2984 +Paramagnetic contribution to J (Hz): + -0.7445 0.1589 -0.2165 + -3.3129 3.4849 -0.2549 + 0.5242 -0.0845 3.1010 +Fermi-contact contribution to J (Hz): + -0.0479 0.0000 0.0000 + 0.0000 -0.0479 0.0000 + 0.0000 0.0000 -0.0479 +Spin-dipolar contribution to J (Hz): + -0.1234 -0.0472 0.0053 + -0.0021 -0.0224 -0.0019 + -0.0039 -0.0040 -0.0302 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4852 -0.1935 0.0000 + -0.1935 0.1473 0.0322 + 0.0000 0.0322 0.3379 + +Total spin-spin coupling tensor J (Hz): + -0.2287 -0.0598 -0.0025 + -0.0280 -0.1005 0.0346 + -0.0090 0.0332 0.0624 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -3.253 -4.269 1.733 iso= -1.929 + J[13,15](PSO) 3.057 4.049 -1.264 iso= 1.947 + J[13,15](FC) -0.048 -0.048 -0.048 iso= -0.048 + J[13,15](SD) -0.031 -0.018 -0.127 iso= -0.059 + J[13,15](SD/FC) 0.345 0.191 -0.535 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 0.070 -0.095 -0.242 iso= -0.089 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1092 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.2863 -0.8964 0.1062 + -0.8221 2.3724 -1.5357 + 0.0902 -1.5395 -4.2237 +Paramagnetic contribution to J (Hz): + 5.7793 1.2361 -0.1908 + 1.3130 -2.5154 1.5311 + -0.2076 1.5274 3.9414 +Fermi-contact contribution to J (Hz): + 17.0929 0.0000 0.0000 + 0.0000 17.0929 0.0000 + 0.0000 0.0000 17.0929 +Spin-dipolar contribution to J (Hz): + 0.3650 0.0585 0.0083 + 0.0192 0.1865 -0.0494 + 0.0171 -0.0473 -0.0346 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4643 -0.9809 0.1656 + -0.9809 0.0052 0.0467 + 0.1656 0.0467 0.4591 + +Total spin-spin coupling tensor J (Hz): + 16.4867 -0.5827 0.0893 + -0.4708 17.1416 -0.0074 + 0.0654 -0.0128 17.2351 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -4.917 -4.559 1.338 iso= -2.713 + J[14,15](PSO) 4.856 4.280 -1.931 iso= 2.402 + J[14,15](FC) 17.093 17.093 17.093 iso= 17.093 + J[14,15](SD) 0.356 -0.046 0.206 iso= 0.172 + J[14,15](SD/FC) -1.198 0.460 0.738 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 16.190 17.228 17.445 iso= 16.954 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7357 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4384 0.5820 -0.1649 + 0.9048 0.9500 -0.5164 + -0.2341 -0.5322 -1.5588 +Paramagnetic contribution to J (Hz): + 2.4170 -0.5107 0.1512 + -0.8831 -0.8189 0.4779 + 0.2311 0.4962 1.5135 +Fermi-contact contribution to J (Hz): + 0.2597 0.0000 0.0000 + 0.0000 0.2597 0.0000 + 0.0000 0.0000 0.2597 +Spin-dipolar contribution to J (Hz): + 0.0739 -0.0036 0.0044 + -0.0133 0.0818 -0.0171 + 0.0063 -0.0167 0.0091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2063 -0.2329 0.0348 + -0.2329 0.1123 -0.0170 + 0.0348 -0.0170 0.0940 + +Total spin-spin coupling tensor J (Hz): + 0.1058 -0.1652 0.0255 + -0.2245 0.5848 -0.0726 + 0.0380 -0.0697 0.3174 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -1.435 -1.662 0.049 iso= -1.016 + J[14,16](PSO) 1.468 1.609 0.035 iso= 1.037 + J[14,16](FC) 0.260 0.260 0.260 iso= 0.260 + J[14,16](SD) 0.069 0.005 0.090 iso= 0.055 + J[14,16](SD/FC) -0.324 0.089 0.236 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.038 0.301 0.670 iso= 0.336 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4753 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8190 1.0094 -0.2322 + -1.8328 0.5576 0.0249 + 0.3772 0.1694 1.0891 +Paramagnetic contribution to J (Hz): + -0.7008 -1.0455 0.2485 + 1.7830 -0.6172 -0.0254 + -0.3580 -0.1692 -1.1384 +Fermi-contact contribution to J (Hz): + -0.0018 0.0000 0.0000 + 0.0000 -0.0018 0.0000 + 0.0000 0.0000 -0.0018 +Spin-dipolar contribution to J (Hz): + 0.0207 0.0132 -0.0022 + -0.0105 0.0173 -0.0025 + 0.0029 -0.0014 0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0693 -0.0398 0.0138 + -0.0398 -0.0353 -0.0020 + 0.0138 -0.0020 -0.0340 + +Total spin-spin coupling tensor J (Hz): + 0.2064 -0.0627 0.0280 + -0.1001 -0.0794 -0.0050 + 0.0359 -0.0032 -0.0767 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 1.106 0.439 0.920 iso= 0.822 + J[14,19](PSO) -1.157 -0.507 -0.793 iso= -0.819 + J[14,19](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[14,19](SD) 0.008 0.018 0.020 iso= 0.016 + J[14,19](SD/FC) -0.035 -0.043 0.079 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.079 -0.095 0.224 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1770 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6482 2.6335 -0.5999 + -2.7014 2.3173 0.2842 + 0.5464 0.5516 4.1777 +Paramagnetic contribution to J (Hz): + -2.4886 -2.6753 0.6954 + 2.6688 -2.9768 -0.2652 + -0.4530 -0.5330 -4.7405 +Fermi-contact contribution to J (Hz): + -0.1826 0.0000 0.0000 + 0.0000 -0.1826 0.0000 + 0.0000 0.0000 -0.1826 +Spin-dipolar contribution to J (Hz): + -0.0358 -0.2525 0.0511 + 0.2529 -0.0782 0.0342 + -0.0567 0.0078 0.0136 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.1372 -0.0236 0.0876 + -0.0236 -0.6063 0.0138 + 0.0876 0.0138 -0.5309 + +Total spin-spin coupling tensor J (Hz): + 2.0785 -0.3180 0.2341 + 0.1966 -1.5266 0.0669 + 0.1243 0.0402 -1.2627 + + Diagonalized JT*J matrix: + + J[14,20](DSO) 4.269 2.432 3.442 iso= 3.381 + J[14,20](PSO) -4.832 -2.847 -2.526 iso= -3.402 + J[14,20](FC) -0.183 -0.183 -0.183 iso= -0.183 + J[14,20](SD) 0.018 -0.075 -0.044 iso= -0.033 + J[14,20](SD/FC) -0.532 -0.362 0.895 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -1.260 -1.035 1.584 iso= -0.237 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3547 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8200 -1.5622 0.3501 + 4.7058 1.2387 0.5232 + -0.9979 0.2020 2.4550 +Paramagnetic contribution to J (Hz): + -2.2689 2.1794 -0.4328 + -4.1110 -1.4030 -0.5491 + 0.9201 -0.2268 -2.8802 +Fermi-contact contribution to J (Hz): + -0.3949 0.0000 0.0000 + 0.0000 -0.3949 0.0000 + 0.0000 0.0000 -0.3949 +Spin-dipolar contribution to J (Hz): + 0.0835 0.1816 -0.0335 + -0.1172 0.0451 -0.0218 + 0.0315 -0.0060 -0.0238 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4493 0.6116 -0.0996 + 0.6116 -0.2809 0.0601 + -0.0996 0.0601 -0.1683 + +Total spin-spin coupling tensor J (Hz): + 0.6890 1.4104 -0.2158 + 1.0892 -0.7950 0.0123 + -0.1459 0.0294 -1.0121 + + Diagonalized JT*J matrix: + + J[15,16](DSO) 2.550 2.504 1.461 iso= 2.171 + J[15,16](PSO) -2.976 -2.071 -1.505 iso= -2.184 + J[15,16](FC) -0.395 -0.395 -0.395 iso= -0.395 + J[15,16](SD) -0.027 0.077 0.054 iso= 0.035 + J[15,16](SD/FC) -0.150 0.328 -0.177 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -0.998 0.443 -0.563 iso= -0.373 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7267 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7239 -0.7143 0.2401 + 1.8365 -1.3985 0.1893 + -0.3075 0.0580 -0.9860 +Paramagnetic contribution to J (Hz): + -0.5877 0.7641 -0.2412 + -1.7746 1.3757 -0.1919 + 0.3038 -0.0613 0.9369 +Fermi-contact contribution to J (Hz): + 0.0175 0.0000 0.0000 + 0.0000 0.0175 0.0000 + 0.0000 0.0000 0.0175 +Spin-dipolar contribution to J (Hz): + -0.0021 -0.0072 0.0008 + 0.0115 0.0017 0.0032 + -0.0033 0.0022 0.0131 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0722 -0.0066 -0.0061 + -0.0066 0.0029 0.0149 + -0.0061 0.0149 0.0693 + +Total spin-spin coupling tensor J (Hz): + 0.0795 0.0359 -0.0064 + 0.0668 -0.0007 0.0155 + -0.0131 0.0139 0.0507 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -1.566 -0.958 0.863 iso= -0.554 + J[15,17](PSO) 1.526 0.908 -0.710 iso= 0.575 + J[15,17](FC) 0.018 0.018 0.018 iso= 0.018 + J[15,17](SD) -0.000 0.014 -0.001 iso= 0.004 + J[15,17](SD/FC) -0.002 0.073 -0.071 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -0.024 0.054 0.099 iso= 0.043 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8582 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7393 -1.4922 0.3031 + -2.7106 0.6852 -0.7977 + 0.5635 -0.7336 -2.1927 +Paramagnetic contribution to J (Hz): + 2.6527 1.3021 -0.2608 + 2.6160 -0.6274 0.7557 + -0.5417 0.6868 2.0888 +Fermi-contact contribution to J (Hz): + -0.3274 0.0000 0.0000 + 0.0000 -0.3274 0.0000 + 0.0000 0.0000 -0.3274 +Spin-dipolar contribution to J (Hz): + -0.0169 0.0936 -0.0211 + -0.0328 -0.0051 0.0002 + 0.0060 0.0065 0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0648 0.1730 -0.0542 + 0.1730 -0.1838 0.1072 + -0.0542 0.1072 0.2487 + +Total spin-spin coupling tensor J (Hz): + -0.4957 0.0766 -0.0330 + 0.0456 -0.4586 0.0654 + -0.0264 0.0669 -0.1806 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -2.379 -2.810 0.943 iso= -1.416 + J[15,20](PSO) 2.264 2.667 -0.817 iso= 1.371 + J[15,20](FC) -0.327 -0.327 -0.327 iso= -0.327 + J[15,20](SD) 0.003 0.020 -0.043 iso= -0.007 + J[15,20](SD/FC) 0.274 0.032 -0.306 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.165 -0.418 -0.552 iso= -0.378 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5171 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7794 -3.3275 0.9633 + 3.8525 -3.3090 0.6912 + -0.5789 0.3193 -1.1191 +Paramagnetic contribution to J (Hz): + -2.8585 3.5707 -0.9455 + -3.9952 2.4552 -0.6076 + 0.6795 -0.2158 0.6717 +Fermi-contact contribution to J (Hz): + 8.7966 0.0000 0.0000 + 0.0000 8.7966 0.0000 + 0.0000 0.0000 8.7966 +Spin-dipolar contribution to J (Hz): + 0.1624 -0.2049 0.0569 + 0.2148 0.0947 -0.0258 + -0.0342 -0.0474 -0.0692 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2091 -0.0193 -0.0153 + -0.0193 0.0408 0.0268 + -0.0153 0.0268 0.1681 + +Total spin-spin coupling tensor J (Hz): + 9.6708 0.0190 0.0593 + 0.0527 8.0783 0.0846 + 0.0511 0.0829 8.4480 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.424 -1.021 3.796 iso= -0.216 + J[16,17](PSO) 2.550 0.590 -2.871 iso= 0.089 + J[16,17](FC) 8.797 8.797 8.797 iso= 8.797 + J[16,17](SD) 0.102 -0.078 0.163 iso= 0.063 + J[16,17](SD/FC) 0.036 0.174 -0.210 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 8.060 8.463 9.674 iso= 8.732 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6281 0.5954 -0.1729 + -0.9255 1.0778 -0.8708 + 0.1538 -0.7913 -2.5739 +Paramagnetic contribution to J (Hz): + 3.5132 -0.5904 0.1697 + 0.9076 -0.9504 0.8269 + -0.1521 0.7486 2.5106 +Fermi-contact contribution to J (Hz): + 2.2130 0.0000 0.0000 + 0.0000 2.2130 0.0000 + 0.0000 0.0000 2.2130 +Spin-dipolar contribution to J (Hz): + -0.0082 0.0593 -0.0138 + -0.0658 -0.0200 0.0032 + 0.0132 0.0096 0.0089 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1250 0.0234 -0.0092 + 0.0234 -0.3095 0.1127 + -0.0092 0.1127 0.1847 + +Total spin-spin coupling tensor J (Hz): + 2.2149 0.0877 -0.0263 + -0.0603 2.0108 0.0720 + 0.0056 0.0796 2.3433 + + Diagonalized JT*J matrix: + + J[16,20](DSO) 1.248 -3.620 -2.752 iso= -1.708 + J[16,20](PSO) -1.112 3.506 2.679 iso= 1.691 + J[16,20](FC) 2.213 2.213 2.213 iso= 2.213 + J[16,20](SD) -0.021 -0.009 0.010 iso= -0.006 + J[16,20](SD/FC) -0.335 0.126 0.209 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 1.993 2.216 2.360 iso= 2.190 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5762 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.9465 -3.8065 0.8264 + -1.5854 0.2431 -1.0168 + 0.3472 -1.1290 -3.8423 +Paramagnetic contribution to J (Hz): + 3.9010 3.5191 -0.7593 + 1.3200 -0.0650 0.9325 + -0.2847 1.0434 3.7137 +Fermi-contact contribution to J (Hz): + -0.2363 0.0000 0.0000 + 0.0000 -0.2363 0.0000 + 0.0000 0.0000 -0.2363 +Spin-dipolar contribution to J (Hz): + -0.0413 0.1476 -0.0336 + -0.0181 -0.0612 0.0114 + 0.0020 0.0200 -0.0084 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1601 0.3107 -0.0970 + 0.3107 -0.2146 0.1519 + -0.0970 0.1519 0.3747 + +Total spin-spin coupling tensor J (Hz): + -0.4832 0.1709 -0.0634 + 0.0273 -0.3341 0.0790 + -0.0325 0.0863 0.0013 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -4.103 -3.474 0.031 iso= -2.515 + J[17,18](PSO) 3.953 3.332 0.265 iso= 2.517 + J[17,18](FC) -0.236 -0.236 -0.236 iso= -0.236 + J[17,18](SD) -0.004 0.004 -0.111 iso= -0.037 + J[17,18](SD/FC) 0.413 0.079 -0.492 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 0.022 -0.295 -0.543 iso= -0.272 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0277 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8764 1.3562 -0.1464 + 6.1349 -1.7881 -0.0882 + -1.1675 -0.3326 -3.6660 +Paramagnetic contribution to J (Hz): + 1.0946 -0.5804 0.0033 + -5.6444 1.9888 0.0220 + 1.0853 0.2811 3.4459 +Fermi-contact contribution to J (Hz): + -0.2846 0.0000 0.0000 + 0.0000 -0.2846 0.0000 + 0.0000 0.0000 -0.2846 +Spin-dipolar contribution to J (Hz): + -0.1028 -0.1412 0.0250 + -0.0641 -0.0668 0.0093 + 0.0090 0.0057 -0.0086 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2226 -0.5936 0.0853 + -0.5936 -0.3407 0.1687 + 0.0853 0.1687 0.5633 + +Total spin-spin coupling tensor J (Hz): + -0.3919 0.0411 -0.0328 + -0.1672 -0.4915 0.1118 + 0.0121 0.1230 0.0499 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -3.677 -4.284 1.631 iso= -2.110 + J[18,19](PSO) 3.450 3.959 -0.880 iso= 2.176 + J[18,19](FC) -0.285 -0.285 -0.285 iso= -0.285 + J[18,19](SD) -0.008 -0.007 -0.163 iso= -0.059 + J[18,19](SD/FC) 0.595 0.246 -0.841 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 0.075 -0.371 -0.538 iso= -0.278 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4423 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9518 -0.4742 0.2398 + 2.2619 -2.2899 0.2384 + -0.3468 0.0969 -1.7623 +Paramagnetic contribution to J (Hz): + -0.8260 0.5082 -0.2380 + -2.1430 2.2907 -0.2429 + 0.3304 -0.1057 1.7149 +Fermi-contact contribution to J (Hz): + -0.0414 0.0000 0.0000 + 0.0000 -0.0414 0.0000 + 0.0000 0.0000 -0.0414 +Spin-dipolar contribution to J (Hz): + -0.0197 0.0178 -0.0060 + -0.0294 0.0187 -0.0007 + 0.0042 0.0017 0.0222 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0487 0.1006 -0.0310 + 0.1006 -0.0700 0.0483 + -0.0310 0.0483 0.1187 + +Total spin-spin coupling tensor J (Hz): + 0.0160 0.1523 -0.0353 + 0.1900 -0.0918 0.0431 + -0.0433 0.0412 0.0521 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.724 0.042 -1.419 iso= -1.033 + J[18,20](PSO) 1.675 0.092 1.412 iso= 1.060 + J[18,20](FC) -0.041 -0.041 -0.041 iso= -0.041 + J[18,20](SD) 0.022 -0.004 0.003 iso= 0.007 + J[18,20](SD/FC) 0.131 0.038 -0.168 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 0.063 0.126 -0.213 iso= -0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3678 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1996 -6.0193 1.3085 + 2.0279 1.1006 0.4672 + -0.4144 0.0515 2.7572 +Paramagnetic contribution to J (Hz): + -2.4359 5.5587 -1.1503 + -2.5561 -1.5936 -0.4721 + 0.5871 -0.0529 -3.1363 +Fermi-contact contribution to J (Hz): + 0.3328 0.0000 0.0000 + 0.0000 0.3328 0.0000 + 0.0000 0.0000 0.3328 +Spin-dipolar contribution to J (Hz): + 0.2317 0.1507 -0.0236 + -0.0635 0.2445 -0.0409 + 0.0214 -0.0284 0.0803 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4903 -0.2867 0.0903 + -0.2867 -0.3979 0.0532 + 0.0903 0.0532 -0.0925 + +Total spin-spin coupling tensor J (Hz): + 1.8185 -0.5965 0.2248 + -0.8783 -0.3136 0.0075 + 0.2844 0.0234 -0.0584 + + Diagonalized JT*J matrix: + + J[19,20](DSO) 2.790 0.296 3.972 iso= 2.352 + J[19,20](PSO) -3.178 -0.944 -3.044 iso= -2.389 + J[19,20](FC) 0.333 0.333 0.333 iso= 0.333 + J[19,20](SD) 0.073 0.269 0.215 iso= 0.186 + J[19,20](SD/FC) -0.085 -0.491 0.577 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -0.068 -0.538 2.052 iso= 0.482 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 13 H 14 H 15 H 16 H 17 H 18 H + 13 H 0.000 2.216 -0.089 0.000 0.000 0.000 + 14 H 2.216 0.000 16.954 0.336 0.000 0.000 + 15 H -0.089 16.954 0.000 -0.373 0.043 0.000 + 16 H 0.000 0.336 -0.373 0.000 8.732 0.000 + 17 H 0.000 0.000 0.043 8.732 0.000 -0.272 + 18 H 0.000 0.000 0.000 0.000 -0.272 0.000 + 19 H 0.000 0.017 0.000 0.000 0.000 -0.278 + 20 H 0.000 -0.237 -0.378 2.190 0.000 -0.008 + 19 H 20 H + 13 H 0.000 0.000 + 14 H 0.017 -0.237 + 15 H 0.000 -0.378 + 16 H 0.000 2.190 + 17 H 0.000 0.000 + 18 H -0.278 -0.008 + 19 H 0.000 0.482 + 20 H 0.482 0.000 + +NMR spin-spin coupling calculation done in 4.4 sec + +Maximum memory used throughout the entire PROP-calculation: 210.1 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_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 ... 258.473 sec (= 4.308 min) +Startup calculation ... 10.454 sec (= 0.174 min) 4.0 % +SCF iterations ... 153.592 sec (= 2.560 min) 59.4 % +Property integrals ... 6.595 sec (= 0.110 min) 2.6 % +SCF Response ... 82.325 sec (= 1.372 min) 31.9 % +Property calculations ... 5.507 sec (= 0.092 min) 2.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 19 seconds 209 msec diff --git a/Vanilla/Caffeicacid/output b/Vanilla/Caffeicacid/output new file mode 100644 index 0000000..2502519 --- /dev/null +++ b/Vanilla/Caffeicacid/output @@ -0,0 +1,87 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 21 + +Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 13 5.65 1.00 + 13 5.62 1.00 + 14 6.13 2.00 + 14 6.10 1.00 + 14 5.92 1.00 + 14 5.89 1.00 + 15 7.62 1.00 + 15 7.41 1.00 + 16 6.90 1.00 + 16 6.79 1.00 + 16 6.87 1.00 + 16 6.77 1.00 + 17 6.81 1.00 + 17 6.70 1.00 + 19 4.29 1.00 + 20 7.00 1.00 + 20 6.97 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 171.66 1.00 + 3 116.16 1.00 + 4 149.88 1.00 + 5 131.94 1.00 + 6 132.99 1.00 + 7 118.15 1.00 + 8 155.79 1.00 + 10 149.28 1.00 + 12 110.95 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 220.4221 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 101.29 5.00 + 2 319.67 5.00 + 9 18.63 5.00 + 11 0.00 5.00 + +----------------------------------------------------- +Total time ... 0.014 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +