From f93c6fbe72ec30dbc1cc0d1f272d544831e136f8 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 13:34:11 +0200 Subject: [PATCH] Dateien nach "Vanilla/3-Hydroxybenzaldehyd" hochladen --- Vanilla/3-Hydroxybenzaldehyd/orca.inp | 5 + Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out | 2463 ++++ Vanilla/3-Hydroxybenzaldehyd/orca_opt.out | 12112 +++++++++++++++++++ Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out | 2429 ++++ Vanilla/3-Hydroxybenzaldehyd/output | 82 + 5 files changed, 17091 insertions(+) create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca.inp create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_opt.out create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out create mode 100644 Vanilla/3-Hydroxybenzaldehyd/output diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca.inp b/Vanilla/3-Hydroxybenzaldehyd/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out b/Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out new file mode 100644 index 0000000..057355c --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out @@ -0,0 +1,2463 @@ + + ***************** + * 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 11:47:06 2026 + * Host name: algochem-pc1 + * Process ID: 14320 + * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd + *********************************** + + + +*************************************** +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 -2.195692 -1.699845 0.386084 + C -1.273546 -0.726449 0.161020 + C -1.623221 0.600222 -0.164647 + C -0.625719 1.565800 -0.386815 + C 0.725980 1.225118 -0.288580 + C 1.077809 -0.102793 0.037366 + C 2.509790 -0.486782 0.147293 + O 3.448026 0.272141 -0.025421 + C 0.086944 -1.073563 0.261099 + H -3.086890 -1.317170 0.283819 + H -2.687662 0.877956 -0.244443 + H -0.922412 2.595212 -0.639593 + H 1.530564 1.955614 -0.456038 + H 2.676860 -1.575654 0.412993 + H 0.359169 -2.109809 0.515862 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593 + 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 + 2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138 + 3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974 + 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337 + 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 + 6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343 + 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039 + 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406 + 9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340 + 10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930 + 11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656 + 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 + 13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444 + 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359598037005 0.00000000 0.00000000 + C 2 1 0 1.410101961829 122.93068713 0.00000000 + C 3 2 1 1.405955096833 120.44435335 179.99478027 + C 4 3 2 1.397427825310 120.51257691 0.00000000 + C 5 4 3 1.411868288502 119.11494532 0.00000000 + C 6 5 4 1.486640871835 120.00237586 180.01145739 + O 7 6 5 1.219049235027 124.75513998 0.00000000 + C 6 5 4 1.405085156286 120.71993463 0.00000000 + H 1 2 3 0.975260047912 108.75400584 359.94085299 + H 3 2 1 1.102967913791 119.53352732 0.00000000 + H 4 3 2 1.100732719272 119.16534092 180.01273676 + H 5 4 3 1.099555365062 122.35205306 180.00231716 + H 7 6 5 1.133203912491 114.05018062 180.00760296 + H 9 6 5 1.101279441972 120.83822087 180.02564776 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569267942156 0.00000000 0.00000000 + C 2 1 0 2.664706528763 122.93068713 0.00000000 + C 3 2 1 2.656870089606 120.44435335 179.99478027 + C 4 3 2 2.640755881757 120.51257691 0.00000000 + C 5 4 3 2.668044402437 119.11494532 0.00000000 + C 6 5 4 2.809344107262 120.00237586 180.01145739 + O 7 6 5 2.303669197968 124.75513998 0.00000000 + C 6 5 4 2.655226140218 120.71993463 0.00000000 + H 1 2 3 1.842974399909 108.75400584 359.94085299 + H 3 2 1 2.084307291568 119.53352732 0.00000000 + H 4 3 2 2.080083386071 119.16534092 180.01273676 + H 5 4 3 2.077858509050 122.35205306 180.00231716 + H 7 6 5 2.141445048495 114.05018062 180.00760296 + H 9 6 5 2.081116542245 120.83822087 180.02564776 + +--------------------- +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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 ... 15 +Number of basis functions ... 846 +Number of shells ... 246 +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 ... 3774 + # of shells in Aux-J ... 854 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3774 + # of shells in Aux-JK ... 854 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3774 + # of shells in Aux-C ... 854 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 246 + => 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 ... 30381 +Shell pairs after pre-screening ... 24563 +Total number of primitive shell pairs ... 76719 +Primitive shell pairs kept ... 45944 + la=0 lb=0: 2117 shell pairs + la=1 lb=0: 5487 shell pairs + la=1 lb=1: 3556 shell pairs + la=2 lb=0: 2807 shell pairs + la=2 lb=1: 3620 shell pairs + la=2 lb=2: 953 shell pairs + la=3 lb=0: 1373 shell pairs + la=3 lb=1: 1758 shell pairs + la=3 lb=2: 893 shell pairs + la=3 lb=3: 226 shell pairs + la=4 lb=0: 530 shell pairs + la=4 lb=1: 680 shell pairs + la=4 lb=2: 355 shell pairs + la=4 lb=3: 170 shell pairs + la=4 lb=4: 38 shell pairs + +Checking whether 4 symmetric matrices of dimension 846 fit in memory +:Max Core in MB = 4096.00 + MB in use = 39.20 + MB left = 4056.80 + MB needed = 10.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.888e-06 +Time for diagonalization ... 0.078 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.036 sec +Total time needed ... 0.118 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 ... 77244 +Total number of batches ... 1214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5150 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 70.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 3774 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 64 + Basis Dimension Dim .... 846 + Nuclear Repulsion ENuc .... 396.8815046668 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 63.995619719 + EX = -53.817022068 + EC = -2.126904635 + EX+EC = -55.943926703 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 66.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -420.8368210747570402 0.00e+00 1.39e-03 4.05e-02 2.56e-01 0.700 2.4 + 2 -420.9427447540448384 -1.06e-01 9.91e-04 2.55e-02 7.98e-02 0.700 2.6 + ***Turning on AO-DIIS*** + 3 -420.9760632677938474 -3.33e-02 6.04e-04 1.33e-02 2.81e-02 0.700 2.8 + 4 -420.9985285511069151 -2.25e-02 1.34e-03 2.74e-02 1.53e-02 0.000 2.3 + 5 -421.0496626377155280 -5.11e-02 2.06e-04 4.35e-03 7.93e-03 0.000 2.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -421.0501378037182576 -4.75e-04 1.01e-04 2.41e-03 1.63e-03 2.5 + *** Restarting incremental Fock matrix formation *** + 7 -421.0501673731555456 -2.96e-05 8.87e-05 2.43e-03 4.13e-04 2.4 + 8 -421.0501466189665507 2.08e-05 2.13e-05 4.75e-04 1.09e-03 2.1 + 9 -421.0501743640083987 -2.77e-05 1.43e-05 3.56e-04 1.22e-04 2.0 + 10 -421.0501736148650025 7.49e-07 3.91e-06 1.18e-04 2.54e-04 2.0 + 11 -421.0501747034689970 -1.09e-06 7.67e-06 2.14e-04 7.80e-05 1.9 + 12 -421.0501745424375031 1.61e-07 4.01e-06 1.04e-04 9.71e-05 1.9 + 13 -421.0501747865350808 -2.44e-07 2.14e-06 3.97e-05 1.04e-05 1.9 + 14 -421.0501747444449165 4.21e-08 1.06e-06 2.26e-05 1.61e-05 1.7 + 15 -421.0501748153894823 -7.09e-08 1.49e-06 4.05e-05 3.47e-06 1.8 + 16 -421.0501748768075458 -6.14e-08 7.10e-07 1.59e-05 6.77e-06 1.7 + 17 -421.0501748072556438 6.96e-08 1.54e-06 4.09e-05 1.29e-06 1.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -421.05017471732231 Eh -11457.35773 eV + +Components: +Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV +Electronic Energy : -817.93167938408112 Eh -22257.05252 eV +One Electron Energy: -1357.65523278167598 Eh -36943.67706 eV +Two Electron Energy: 539.72355339759486 Eh 14686.62454 eV + +Virial components: +Potential Energy : -840.17001550958480 Eh -22862.18841 eV +Kinetic Energy : 419.11984079226255 Eh 11404.83068 eV +Virial Ratio : 2.00460568490724 + +DFT components: +N(Alpha) : 32.000010285775 electrons +N(Beta) : 32.000010285775 electrons +N(Total) : 64.000020571550 electrons +E(X) : -55.300440182484 Eh +E(C) : -2.138974222527 Eh +E(XC) : -57.439414405011 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9552e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0920e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5382e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6277e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2942e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.3154e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.936208 -515.2804 + 1 2.0000 -18.881016 -513.7786 + 2 2.0000 -10.076225 -274.1880 + 3 2.0000 -10.073012 -274.1006 + 4 2.0000 -10.018790 -272.6251 + 5 2.0000 -10.016178 -272.5541 + 6 2.0000 -10.015570 -272.5375 + 7 2.0000 -10.014880 -272.5187 + 8 2.0000 -10.006471 -272.2899 + 9 2.0000 -1.016186 -27.6518 + 10 2.0000 -0.973680 -26.4952 + 11 2.0000 -0.808344 -21.9962 + 12 2.0000 -0.720689 -19.6110 + 13 2.0000 -0.701870 -19.0989 + 14 2.0000 -0.615929 -16.7603 + 15 2.0000 -0.574199 -15.6247 + 16 2.0000 -0.555592 -15.1184 + 17 2.0000 -0.491324 -13.3696 + 18 2.0000 -0.470976 -12.8159 + 19 2.0000 -0.440514 -11.9870 + 20 2.0000 -0.429799 -11.6954 + 21 2.0000 -0.399922 -10.8824 + 22 2.0000 -0.391777 -10.6608 + 23 2.0000 -0.388661 -10.5760 + 24 2.0000 -0.363300 -9.8859 + 25 2.0000 -0.363045 -9.8790 + 26 2.0000 -0.343527 -9.3478 + 27 2.0000 -0.324031 -8.8173 + 28 2.0000 -0.313390 -8.5278 + 29 2.0000 -0.251339 -6.8393 + 30 2.0000 -0.221630 -6.0308 + 31 2.0000 -0.219329 -5.9682 + 32 0.0000 -0.100906 -2.7458 + 33 0.0000 -0.049319 -1.3420 + 34 0.0000 -0.025183 -0.6853 + 35 0.0000 -0.005341 -0.1453 + 36 0.0000 0.003859 0.1050 + 37 0.0000 0.010457 0.2845 + 38 0.0000 0.028294 0.7699 + 39 0.0000 0.043665 1.1882 + 40 0.0000 0.045263 1.2317 + 41 0.0000 0.049833 1.3560 + 42 0.0000 0.061709 1.6792 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.326282 + 1 C : 0.228696 + 2 C : -0.158097 + 3 C : -0.139239 + 4 C : -0.122557 + 5 C : 0.000456 + 6 C : 0.240304 + 7 O : -0.374476 + 8 C : -0.133434 + 9 H : 0.262711 + 10 H : 0.090752 + 11 H : 0.103296 + 12 H : 0.160007 + 13 H : 0.046874 + 14 H : 0.120988 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.714178 s : 3.714178 + pz : 1.767656 p : 4.573149 + px : 1.234575 + py : 1.570918 + dz2 : 0.004641 d : 0.035609 + dxz : 0.004679 + dyz : 0.006791 + dx2y2 : 0.008801 + dxy : 0.010698 + f0 : 0.000412 f : 0.003066 + f+1 : 0.000521 + f-1 : 0.000378 + f+2 : 0.000070 + f-2 : 0.000412 + f+3 : 0.000570 + f-3 : 0.000704 + g0 : 0.000021 g : 0.000279 + g+1 : 0.000017 + g-1 : 0.000021 + g+2 : 0.000008 + g-2 : 0.000039 + g+3 : 0.000017 + g-3 : 0.000017 + g+4 : 0.000066 + g-4 : 0.000072 + + 1 C s : 3.181125 s : 3.181125 + pz : 0.926021 p : 2.420272 + px : 0.744618 + py : 0.749632 + dz2 : 0.011728 d : 0.154443 + dxz : 0.036634 + dyz : 0.031683 + dx2y2 : 0.027498 + dxy : 0.046900 + f0 : 0.001785 f : 0.014465 + f+1 : 0.001165 + f-1 : 0.001207 + f+2 : 0.001199 + f-2 : 0.002348 + f+3 : 0.003904 + f-3 : 0.002857 + g0 : 0.000060 g : 0.000999 + g+1 : 0.000084 + g-1 : 0.000068 + g+2 : 0.000069 + g-2 : 0.000072 + g+3 : 0.000093 + g-3 : 0.000090 + g+4 : 0.000236 + g-4 : 0.000227 + + 2 C s : 3.231237 s : 3.231237 + pz : 0.983704 p : 2.853735 + px : 0.969290 + py : 0.900741 + dz2 : 0.009334 d : 0.063918 + dxz : 0.007474 + dyz : 0.017949 + dx2y2 : 0.021628 + dxy : 0.007534 + f0 : 0.001083 f : 0.008629 + f+1 : 0.000935 + f-1 : 0.001132 + f+2 : 0.000694 + f-2 : 0.001106 + f+3 : 0.001753 + f-3 : 0.001926 + g0 : 0.000029 g : 0.000577 + g+1 : 0.000024 + g-1 : 0.000038 + g+2 : 0.000038 + g-2 : 0.000048 + g+3 : 0.000055 + g-3 : 0.000061 + g+4 : 0.000138 + g-4 : 0.000146 + + 3 C s : 3.198858 s : 3.198858 + pz : 0.941582 p : 2.852429 + px : 0.893916 + py : 1.016931 + dz2 : 0.005684 d : 0.078416 + dxz : 0.022811 + dyz : 0.010183 + dx2y2 : 0.020450 + dxy : 0.019289 + f0 : 0.001212 f : 0.008936 + f+1 : 0.000881 + f-1 : 0.000839 + f+2 : 0.000761 + f-2 : 0.001041 + f+3 : 0.002110 + f-3 : 0.002092 + g0 : 0.000028 g : 0.000600 + g+1 : 0.000050 + g-1 : 0.000027 + g+2 : 0.000030 + g-2 : 0.000044 + g+3 : 0.000059 + g-3 : 0.000058 + g+4 : 0.000144 + g-4 : 0.000161 + + 4 C s : 3.231407 s : 3.231407 + pz : 0.935643 p : 2.806422 + px : 0.939409 + py : 0.931369 + dz2 : 0.007761 d : 0.075059 + dxz : 0.016045 + dyz : 0.012596 + dx2y2 : 0.011974 + dxy : 0.026683 + f0 : 0.001101 f : 0.009077 + f+1 : 0.000827 + f-1 : 0.001027 + f+2 : 0.001237 + f-2 : 0.000538 + f+3 : 0.002190 + f-3 : 0.002157 + g0 : 0.000026 g : 0.000592 + g+1 : 0.000042 + g-1 : 0.000027 + g+2 : 0.000053 + g-2 : 0.000029 + g+3 : 0.000060 + g-3 : 0.000057 + g+4 : 0.000164 + g-4 : 0.000134 + + 5 C s : 3.302486 s : 3.302486 + pz : 0.949928 p : 2.603501 + px : 0.825685 + py : 0.827888 + dz2 : 0.008310 d : 0.081968 + dxz : 0.014837 + dyz : 0.022442 + dx2y2 : 0.022788 + dxy : 0.013591 + f0 : 0.001440 f : 0.010900 + f+1 : 0.000835 + f-1 : 0.001077 + f+2 : 0.000933 + f-2 : 0.001087 + f+3 : 0.002740 + f-3 : 0.002788 + g0 : 0.000036 g : 0.000689 + g+1 : 0.000035 + g-1 : 0.000040 + g+2 : 0.000043 + g-2 : 0.000047 + g+3 : 0.000071 + g-3 : 0.000077 + g+4 : 0.000168 + g-4 : 0.000173 + + 6 C s : 3.163389 s : 3.163389 + pz : 0.734635 p : 2.432430 + px : 0.796148 + py : 0.901648 + dz2 : 0.010071 d : 0.152804 + dxz : 0.033633 + dyz : 0.012690 + dx2y2 : 0.061016 + dxy : 0.035395 + f0 : 0.000979 f : 0.009953 + f+1 : 0.000759 + f-1 : 0.000462 + f+2 : 0.000614 + f-2 : 0.001919 + f+3 : 0.003399 + f-3 : 0.001822 + g0 : 0.000043 g : 0.001119 + g+1 : 0.000083 + g-1 : 0.000061 + g+2 : 0.000051 + g-2 : 0.000090 + g+3 : 0.000061 + g-3 : 0.000141 + g+4 : 0.000266 + g-4 : 0.000322 + + 7 O s : 3.771338 s : 3.771338 + pz : 1.333686 p : 4.554207 + px : 1.596084 + py : 1.624437 + dz2 : 0.005245 d : 0.044258 + dxz : 0.009804 + dyz : 0.005725 + dx2y2 : 0.009456 + dxy : 0.014029 + f0 : 0.000336 f : 0.004285 + f+1 : 0.000467 + f-1 : 0.000277 + f+2 : 0.000098 + f-2 : 0.000800 + f+3 : 0.000989 + f-3 : 0.001317 + g0 : 0.000028 g : 0.000389 + g+1 : 0.000039 + g-1 : 0.000024 + g+2 : 0.000008 + g-2 : 0.000056 + g+3 : 0.000015 + g-3 : 0.000049 + g+4 : 0.000094 + g-4 : 0.000076 + + 8 C s : 3.215345 s : 3.215345 + pz : 0.969615 p : 2.828609 + px : 0.853996 + py : 1.004997 + dz2 : 0.004830 d : 0.080039 + dxz : 0.023137 + dyz : 0.008693 + dx2y2 : 0.028342 + dxy : 0.015036 + f0 : 0.001301 f : 0.008859 + f+1 : 0.000945 + f-1 : 0.000896 + f+2 : 0.000786 + f-2 : 0.001004 + f+3 : 0.001935 + f-3 : 0.001991 + g0 : 0.000028 g : 0.000584 + g+1 : 0.000045 + g-1 : 0.000027 + g+2 : 0.000032 + g-2 : 0.000042 + g+3 : 0.000054 + g-3 : 0.000060 + g+4 : 0.000145 + g-4 : 0.000151 + + 9 H s : 0.636409 s : 0.636409 + pz : 0.038311 p : 0.090778 + px : 0.022038 + py : 0.030429 + dz2 : 0.000595 d : 0.009767 + dxz : 0.003793 + dyz : 0.000671 + dx2y2 : 0.001560 + dxy : 0.003148 + f0 : 0.000032 f : 0.000335 + f+1 : 0.000070 + f-1 : 0.000013 + f+2 : 0.000028 + f-2 : 0.000022 + f+3 : 0.000068 + f-3 : 0.000102 + + 10 H s : 0.856437 s : 0.856437 + pz : 0.017875 p : 0.047531 + px : 0.018627 + py : 0.011028 + dz2 : 0.000674 d : 0.005197 + dxz : 0.001207 + dyz : 0.000162 + dx2y2 : 0.001499 + dxy : 0.001655 + f0 : 0.000002 f : 0.000083 + f+1 : 0.000030 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000024 + f-3 : 0.000024 + + 11 H s : 0.844689 s : 0.844689 + pz : 0.017074 p : 0.046913 + px : 0.010895 + py : 0.018943 + dz2 : 0.000671 d : 0.005022 + dxz : 0.000216 + dyz : 0.001234 + dx2y2 : 0.001407 + dxy : 0.001494 + f0 : 0.000009 f : 0.000081 + f+1 : 0.000001 + f-1 : 0.000016 + f+2 : 0.000010 + f-2 : 0.000004 + f+3 : 0.000023 + f-3 : 0.000017 + + 12 H s : 0.787729 s : 0.787729 + pz : 0.014875 p : 0.047036 + px : 0.019542 + py : 0.012619 + dz2 : 0.000654 d : 0.005146 + dxz : 0.000781 + dyz : 0.000592 + dx2y2 : 0.001434 + dxy : 0.001684 + f0 : 0.000004 f : 0.000082 + f+1 : 0.000015 + f-1 : 0.000012 + f+2 : -0.000000 + f-2 : 0.000007 + f+3 : 0.000013 + f-3 : 0.000032 + + 13 H s : 0.914677 s : 0.914677 + pz : 0.009171 p : 0.034435 + px : 0.010240 + py : 0.015023 + dz2 : 0.000490 d : 0.003953 + dxz : 0.000166 + dyz : 0.001056 + dx2y2 : 0.000829 + dxy : 0.001411 + f0 : 0.000006 f : 0.000061 + f+1 : 0.000000 + f-1 : 0.000011 + f+2 : 0.000010 + f-2 : 0.000001 + f+3 : 0.000004 + f-3 : 0.000027 + + 14 H s : 0.825532 s : 0.825532 + pz : 0.016343 p : 0.048116 + px : 0.011571 + py : 0.020202 + dz2 : 0.000702 d : 0.005281 + dxz : 0.000170 + dyz : 0.001302 + dx2y2 : 0.001549 + dxy : 0.001558 + f0 : 0.000010 f : 0.000084 + f+1 : 0.000001 + f-1 : 0.000017 + f+2 : 0.000012 + f-2 : 0.000003 + f+3 : 0.000019 + f-3 : 0.000022 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.593375 + 1 C : -0.255029 + 2 C : 0.099156 + 3 C : 0.085522 + 4 C : 0.101020 + 5 C : -0.108670 + 6 C : -0.226867 + 7 O : 0.266408 + 8 C : 0.115819 + 9 H : -0.325921 + 10 H : -0.073897 + 11 H : -0.069535 + 12 H : -0.066210 + 13 H : -0.071969 + 14 H : -0.063203 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.010650 s : 3.010650 + pz : 1.502736 p : 4.182041 + px : 1.238435 + py : 1.440871 + dz2 : 0.022284 d : 0.192222 + dxz : 0.022771 + dyz : 0.024034 + dx2y2 : 0.067187 + dxy : 0.055946 + f0 : 0.001799 f : 0.020319 + f+1 : 0.002032 + f-1 : 0.001246 + f+2 : 0.000808 + f-2 : 0.003059 + f+3 : 0.004578 + f-3 : 0.006797 + g0 : 0.000122 g : 0.001393 + g+1 : 0.000144 + g-1 : 0.000090 + g+2 : 0.000121 + g-2 : 0.000201 + g+3 : 0.000130 + g-3 : 0.000153 + g+4 : 0.000054 + g-4 : 0.000379 + + 1 C s : 2.545334 s : 2.545334 + pz : 0.796015 p : 2.667723 + px : 0.928871 + py : 0.942837 + dz2 : 0.083703 d : 0.907100 + dxz : 0.140926 + dyz : 0.141001 + dx2y2 : 0.264057 + dxy : 0.277414 + f0 : 0.007967 f : 0.127002 + f+1 : 0.009545 + f-1 : 0.008938 + f+2 : 0.010389 + f-2 : 0.023396 + f+3 : 0.036851 + f-3 : 0.029917 + g0 : 0.000638 g : 0.007870 + g+1 : 0.000906 + g-1 : 0.000749 + g+2 : 0.000571 + g-2 : 0.001048 + g+3 : 0.000617 + g-3 : 0.000495 + g+4 : 0.001475 + g-4 : 0.001371 + + 2 C s : 2.552867 s : 2.552867 + pz : 0.812033 p : 2.766727 + px : 0.977727 + py : 0.976967 + dz2 : 0.053835 d : 0.523200 + dxz : 0.034448 + dyz : 0.093136 + dx2y2 : 0.193714 + dxy : 0.148066 + f0 : 0.002993 f : 0.055159 + f+1 : 0.004794 + f-1 : 0.004867 + f+2 : 0.005330 + f-2 : 0.008134 + f+3 : 0.014732 + f-3 : 0.014308 + g0 : 0.000258 g : 0.002890 + g+1 : 0.000231 + g-1 : 0.000292 + g+2 : 0.000384 + g-2 : 0.000316 + g+3 : 0.000175 + g-3 : 0.000222 + g+4 : 0.000410 + g-4 : 0.000604 + + 3 C s : 2.554397 s : 2.554397 + pz : 0.780317 p : 2.751243 + px : 1.004138 + py : 0.966788 + dz2 : 0.042907 d : 0.549607 + dxz : 0.106036 + dyz : 0.038670 + dx2y2 : 0.191494 + dxy : 0.170500 + f0 : 0.003499 f : 0.056317 + f+1 : 0.005192 + f-1 : 0.003287 + f+2 : 0.005393 + f-2 : 0.008182 + f+3 : 0.015603 + f-3 : 0.015162 + g0 : 0.000169 g : 0.002913 + g+1 : 0.000436 + g-1 : 0.000239 + g+2 : 0.000297 + g-2 : 0.000381 + g+3 : 0.000171 + g-3 : 0.000163 + g+4 : 0.000434 + g-4 : 0.000623 + + 4 C s : 2.548767 s : 2.548767 + pz : 0.778727 p : 2.753541 + px : 1.001121 + py : 0.973693 + dz2 : 0.048884 d : 0.536927 + dxz : 0.068638 + dyz : 0.062447 + dx2y2 : 0.149716 + dxy : 0.207243 + f0 : 0.003272 f : 0.056829 + f+1 : 0.004460 + f-1 : 0.004660 + f+2 : 0.009230 + f-2 : 0.004008 + f+3 : 0.015539 + f-3 : 0.015661 + g0 : 0.000207 g : 0.002917 + g+1 : 0.000362 + g-1 : 0.000221 + g+2 : 0.000361 + g-2 : 0.000331 + g+3 : 0.000192 + g-3 : 0.000174 + g+4 : 0.000697 + g-4 : 0.000372 + + 5 C s : 2.557172 s : 2.557172 + pz : 0.804418 p : 2.793068 + px : 0.987663 + py : 1.000986 + dz2 : 0.068719 d : 0.684487 + dxz : 0.075023 + dyz : 0.109413 + dx2y2 : 0.219749 + dxy : 0.211583 + f0 : 0.004626 f : 0.070567 + f+1 : 0.005455 + f-1 : 0.004874 + f+2 : 0.007310 + f-2 : 0.009240 + f+3 : 0.019761 + f-3 : 0.019301 + g0 : 0.000272 g : 0.003377 + g+1 : 0.000298 + g-1 : 0.000307 + g+2 : 0.000352 + g-2 : 0.000324 + g+3 : 0.000260 + g-3 : 0.000252 + g+4 : 0.000637 + g-4 : 0.000673 + + 6 C s : 2.592333 s : 2.592333 + pz : 0.664792 p : 2.623106 + px : 0.996177 + py : 0.962137 + dz2 : 0.066923 d : 0.876790 + dxz : 0.138221 + dyz : 0.056731 + dx2y2 : 0.379354 + dxy : 0.235561 + f0 : 0.007430 f : 0.123574 + f+1 : 0.011075 + f-1 : 0.006312 + f+2 : 0.005580 + f-2 : 0.020028 + f+3 : 0.041755 + f-3 : 0.031394 + g0 : 0.000633 g : 0.011063 + g+1 : 0.001224 + g-1 : 0.000774 + g+2 : 0.000874 + g-2 : 0.001274 + g+3 : 0.000500 + g-3 : 0.000917 + g+4 : 0.002058 + g-4 : 0.002810 + + 7 O s : 3.253426 s : 3.253426 + pz : 1.227837 p : 4.305415 + px : 1.542433 + py : 1.535145 + dz2 : 0.015355 d : 0.154219 + dxz : 0.017810 + dyz : 0.012566 + dx2y2 : 0.062117 + dxy : 0.046371 + f0 : 0.001266 f : 0.018682 + f+1 : 0.001820 + f-1 : 0.001114 + f+2 : 0.000495 + f-2 : 0.002359 + f+3 : 0.006363 + f-3 : 0.005267 + g0 : 0.000096 g : 0.001848 + g+1 : 0.000128 + g-1 : 0.000087 + g+2 : 0.000077 + g-2 : 0.000194 + g+3 : 0.000088 + g-3 : 0.000160 + g+4 : 0.000419 + g-4 : 0.000600 + + 8 C s : 2.546345 s : 2.546345 + pz : 0.792680 p : 2.757238 + px : 0.991492 + py : 0.973066 + dz2 : 0.045732 d : 0.521020 + dxz : 0.097038 + dyz : 0.037990 + dx2y2 : 0.184543 + dxy : 0.155716 + f0 : 0.003803 f : 0.056607 + f+1 : 0.005508 + f-1 : 0.003351 + f+2 : 0.005586 + f-2 : 0.007828 + f+3 : 0.014897 + f-3 : 0.015634 + g0 : 0.000175 g : 0.002971 + g+1 : 0.000411 + g-1 : 0.000239 + g+2 : 0.000319 + g-2 : 0.000352 + g+3 : 0.000192 + g-3 : 0.000180 + g+4 : 0.000453 + g-4 : 0.000649 + + 9 H s : 0.648720 s : 0.648720 + pz : 0.134293 p : 0.478315 + px : 0.196037 + py : 0.147986 + dz2 : 0.017121 d : 0.188160 + dxz : 0.055162 + dyz : 0.010398 + dx2y2 : 0.044992 + dxy : 0.060487 + f0 : 0.001414 f : 0.010725 + f+1 : 0.001228 + f-1 : 0.000395 + f+2 : 0.001274 + f-2 : 0.001273 + f+3 : 0.002717 + f-3 : 0.002425 + + 10 H s : 0.774286 s : 0.774286 + pz : 0.066680 p : 0.234156 + px : 0.112874 + py : 0.054603 + dz2 : 0.005688 d : 0.063757 + dxz : 0.018494 + dyz : 0.001499 + dx2y2 : 0.017689 + dxy : 0.020387 + f0 : 0.000202 f : 0.001698 + f+1 : 0.000195 + f-1 : 0.000045 + f+2 : 0.000267 + f-2 : 0.000096 + f+3 : 0.000448 + f-3 : 0.000445 + + 11 H s : 0.775572 s : 0.775572 + pz : 0.065201 p : 0.229644 + px : 0.054573 + py : 0.109870 + dz2 : 0.006713 d : 0.062636 + dxz : 0.002533 + dyz : 0.016788 + dx2y2 : 0.017198 + dxy : 0.019403 + f0 : 0.000150 f : 0.001684 + f+1 : 0.000041 + f-1 : 0.000259 + f+2 : 0.000250 + f-2 : 0.000148 + f+3 : 0.000411 + f-3 : 0.000425 + + 12 H s : 0.764829 s : 0.764829 + pz : 0.062458 p : 0.236286 + px : 0.093415 + py : 0.080413 + dz2 : 0.006072 d : 0.063388 + dxz : 0.010824 + dyz : 0.008645 + dx2y2 : 0.020794 + dxy : 0.017052 + f0 : 0.000176 f : 0.001707 + f+1 : 0.000147 + f-1 : 0.000124 + f+2 : 0.000043 + f-2 : 0.000331 + f+3 : 0.000466 + f-3 : 0.000421 + + 13 H s : 0.804610 s : 0.804610 + pz : 0.042792 p : 0.211100 + px : 0.042673 + py : 0.125635 + dz2 : 0.006120 d : 0.054846 + dxz : 0.001316 + dyz : 0.013854 + dx2y2 : 0.015965 + dxy : 0.017590 + f0 : 0.000113 f : 0.001414 + f+1 : 0.000019 + f-1 : 0.000217 + f+2 : 0.000242 + f-2 : 0.000075 + f+3 : 0.000394 + f-3 : 0.000354 + + 14 H s : 0.765856 s : 0.765856 + pz : 0.066676 p : 0.231934 + px : 0.054132 + py : 0.111126 + dz2 : 0.006907 d : 0.063703 + dxz : 0.002266 + dyz : 0.017796 + dx2y2 : 0.017238 + dxy : 0.019496 + f0 : 0.000154 f : 0.001710 + f+1 : 0.000038 + f-1 : 0.000273 + f+2 : 0.000271 + f-2 : 0.000141 + f+3 : 0.000415 + f-3 : 0.000417 + + + + ***************************** + * 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 8.3263 8.0000 -0.3263 2.1347 2.1347 -0.0000 + 1 C 5.7713 6.0000 0.2287 3.8519 3.8519 0.0000 + 2 C 6.1581 6.0000 -0.1581 3.8988 3.8988 -0.0000 + 3 C 6.1392 6.0000 -0.1392 3.9559 3.9559 -0.0000 + 4 C 6.1226 6.0000 -0.1226 3.8304 3.8304 -0.0000 + 5 C 5.9995 6.0000 0.0005 3.6492 3.6492 0.0000 + 6 C 5.7597 6.0000 0.2403 3.9894 3.9894 0.0000 + 7 O 8.3745 8.0000 -0.3745 2.1251 2.1251 -0.0000 + 8 C 6.1334 6.0000 -0.1334 3.8156 3.8156 0.0000 + 9 H 0.7373 1.0000 0.2627 1.0183 1.0183 -0.0000 + 10 H 0.9092 1.0000 0.0908 1.0324 1.0324 -0.0000 + 11 H 0.8967 1.0000 0.1033 1.0248 1.0248 -0.0000 + 12 H 0.8400 1.0000 0.1600 0.9985 0.9985 -0.0000 + 13 H 0.9531 1.0000 0.0469 1.0030 1.0030 -0.0000 + 14 H 0.8790 1.0000 0.1210 1.0362 1.0362 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.0753 B( 0-O , 9-H ) : 0.9659 B( 1-C , 2-C ) : 1.3575 +B( 1-C , 8-C ) : 1.3271 B( 2-C , 3-C ) : 1.3647 B( 2-C , 10-H ) : 1.0231 +B( 3-C , 4-C ) : 1.4099 B( 3-C , 11-H ) : 1.0153 B( 4-C , 5-C ) : 1.2796 +B( 4-C , 12-H ) : 1.0033 B( 5-C , 6-C ) : 0.9825 B( 5-C , 8-C ) : 1.3194 +B( 6-C , 7-O ) : 1.9916 B( 6-C , 13-H ) : 0.9819 B( 8-C , 14-H ) : 1.0238 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 38 sec + +Total time .... 38.626 sec +Sum of individual times .... 37.052 sec ( 95.9%) + +SCF preparation .... 0.490 sec ( 1.3%) +Fock matrix formation .... 32.797 sec ( 84.9%) + Startup .... 0.069 sec ( 0.2% of F) + Split-RI-J .... 21.782 sec ( 66.4% of F) + XC integration .... 12.149 sec ( 37.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.895 sec ( 7.4% of XC) + Density eval. .... 3.525 sec ( 29.0% of XC) + XC-Functional eval. .... 0.094 sec ( 0.8% of XC) + XC-Potential eval. .... 4.830 sec ( 39.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.315 sec ( 0.8%) +Total Energy calculation .... 0.126 sec ( 0.3%) +Population analysis .... 0.122 sec ( 0.3%) +Orbital Transformation .... 0.379 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.391 sec ( 3.6%) +SOSCF solution .... 1.432 sec ( 3.7%) +Finished LeanSCF after 38.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 83.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 846 +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 ( 15 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4400, -0.1607, 0.0439) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.0 sec) + DFT XC-terms ... done ( 14.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 32 NV= 814 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.4 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 2.8 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 27.2 sec) + + +Property integrals calculated in 27.3 sec + +Maximum memory used throughout the entire PROPINT-calculation: 174.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -421.050174717322 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 846 +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 ... 0.439999 -0.160660 0.043947 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 45 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 ... 846 +Dimension of the CPSCF-problem ... 26048 +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 = 1.0881e-01 ( 0.8 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.5929e-03 ( 0.8 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.3923e-05 ( 0.8 sec 3/ 3 done) + +CP-SCF equations solved in 2.5 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 104.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 846 +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 ... 0.439999 -0.160660 0.043947 + +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 ( 15 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 : -421.0501747173223066 Eh +Basis : AO + X Y Z +Electronic contribution: 1.599027578 -0.894837820 0.234918941 +Nuclear contribution : -3.297684033 0.859772904 -0.245787068 + ----------------------------------------- +Total Dipole Moment : -1.698656455 -0.035064916 -0.010868127 + ----------------------------------------- +Magnitude (a.u.) : 1.699053094 +Magnitude (Debye) : 4.318649756 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.121093 0.037416 0.028584 +Rotational constants in MHz : 3630.274157 1121.716676 856.933279 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.675805 0.280107 0.000561 +x,y,z [Debye]: -4.259557 0.711976 0.001426 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 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) : + 407.555 10.999 -2.277 + 0.884 388.788 -3.698 + 0.188 -3.580 374.339 + +Paramagnetic contribution to the shielding tensor (ppm): + -224.541 35.353 -9.218 + 38.019 -199.138 8.559 + -9.852 8.640 -167.713 + +Total shielding tensor (ppm): + 183.013 46.352 -11.495 + 38.903 189.649 4.861 + -9.664 5.061 206.626 + + + Diagonalized sT*s matrix: + + sDSO 393.329 373.470 403.882 iso= 390.227 + sPSO -251.657 -165.513 -174.223 iso= -197.131 + --------------- --------------- --------------- + Total 141.672 207.958 229.659 iso= 193.096 + + Orientation: + X -0.7351165 -0.0126710 -0.6778224 + Y 0.6568808 0.2339582 -0.7167783 + Z -0.1676644 0.9721641 0.1636632 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.190 4.397 -0.783 + 2.921 260.652 -5.777 + -0.388 -5.748 238.087 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.445 -36.271 6.831 + -42.367 -282.171 37.033 + 8.298 37.120 -136.297 + +Total shielding tensor (ppm): + -34.255 -31.874 6.047 + -39.445 -21.518 31.256 + 7.910 31.372 101.790 + + + Diagonalized sT*s matrix: + + sDSO 257.671 264.562 236.697 iso= 252.977 + sPSO -253.189 -332.329 -127.394 iso= -237.637 + --------------- --------------- --------------- + Total 4.481 -67.767 109.304 iso= 15.339 + + Orientation: + X -0.6349079 0.7725100 -0.0109612 + Y 0.7490914 0.6190092 0.2359867 + Z -0.1890872 -0.1416188 0.9716945 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.747 3.908 -0.664 + 4.065 266.151 -6.748 + -0.640 -6.775 239.754 + +Paramagnetic contribution to the shielding tensor (ppm): + -285.322 17.047 -6.398 + 10.202 -211.459 28.705 + -4.841 28.832 -100.531 + +Total shielding tensor (ppm): + -23.575 20.956 -7.062 + 14.266 54.692 21.957 + -5.481 22.057 139.223 + + + Diagonalized sT*s matrix: + + sDSO 260.976 268.557 238.119 iso= 255.884 + sPSO -287.654 -216.171 -93.487 iso= -199.104 + --------------- --------------- --------------- + Total -26.678 52.386 144.632 iso= 56.780 + + Orientation: + X 0.9944027 0.1050015 -0.0117462 + Y -0.0993001 0.9667645 0.2355967 + Z 0.0360939 -0.2331116 0.9717799 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.261 3.227 -0.421 + 3.169 259.141 -4.977 + -0.413 -4.944 239.636 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.079 15.558 -5.709 + 16.648 -301.503 55.139 + -5.950 55.065 -88.157 + +Total shielding tensor (ppm): + 28.182 18.785 -6.130 + 19.818 -42.362 50.162 + -6.363 50.121 151.479 + + + Diagonalized sT*s matrix: + + sDSO 270.252 259.343 238.443 iso= 256.013 + sPSO -237.442 -318.552 -74.745 iso= -210.246 + --------------- --------------- --------------- + Total 32.810 -59.209 163.699 iso= 45.767 + + Orientation: + X 0.9694697 -0.2449550 -0.0112057 + Y 0.2406488 0.9416638 0.2352817 + Z -0.0470814 -0.2307951 0.9718626 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.789 -6.688 1.886 + -3.783 261.134 -4.021 + 1.197 -4.039 245.726 + +Paramagnetic contribution to the shielding tensor (ppm): + -264.121 -34.509 6.046 + -28.948 -263.525 47.427 + 4.671 47.350 -77.813 + +Total shielding tensor (ppm): + 3.667 -41.197 7.932 + -32.731 -2.391 43.406 + 5.868 43.311 167.913 + + + Diagonalized sT*s matrix: + + sDSO 270.358 259.559 244.733 iso= 258.216 + sPSO -247.099 -291.965 -66.394 iso= -201.820 + --------------- --------------- --------------- + Total 23.259 -32.407 178.338 iso= 56.397 + + Orientation: + X 0.9561288 0.2927217 -0.0114772 + Y -0.2819224 0.9300879 0.2354916 + Z 0.0796083 -0.2219246 0.9718086 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.752 0.377 0.215 + 0.977 259.676 -5.381 + 0.109 -5.373 238.745 + +Paramagnetic contribution to the shielding tensor (ppm): + -310.458 7.473 -4.466 + 8.703 -249.145 40.189 + -4.857 40.184 -93.620 + +Total shielding tensor (ppm): + -46.705 7.850 -4.252 + 9.680 10.531 34.807 + -4.748 34.811 145.125 + + + Diagonalized sT*s matrix: + + sDSO 261.254 263.479 237.441 iso= 254.058 + sPSO -257.403 -312.000 -83.820 iso= -217.741 + --------------- --------------- --------------- + Total 3.851 -48.522 153.621 iso= 36.317 + + Orientation: + X 0.1651036 0.9862061 -0.0117607 + Y 0.9589212 -0.1577240 0.2357822 + Z -0.2306749 0.0502061 0.9717347 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.525 4.719 -0.534 + 4.009 249.571 -8.634 + -0.371 -8.626 215.802 + +Paramagnetic contribution to the shielding tensor (ppm): + -303.916 29.199 -8.961 + 34.326 -319.066 42.885 + -10.398 42.784 -154.192 + +Total shielding tensor (ppm): + -38.391 33.919 -9.495 + 38.335 -69.495 34.251 + -10.769 34.158 61.611 + + + Diagonalized sT*s matrix: + + sDSO 265.502 213.718 251.677 iso= 243.633 + sPSO -281.304 -143.706 -352.164 iso= -259.058 + --------------- --------------- --------------- + Total -15.801 70.013 -100.487 iso= -15.425 + + Orientation: + X 0.8456231 -0.0133488 0.5336135 + Y 0.5215798 0.2331810 -0.8207199 + Z -0.1134729 0.9723417 0.2041457 + + -------------- + Nucleus 7O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 413.795 8.278 -1.637 + 13.480 405.040 -5.319 + -2.857 -5.398 383.704 + +Paramagnetic contribution to the shielding tensor (ppm): + -1138.149 -270.203 52.259 + -204.163 -910.288 213.057 + 35.745 212.158 -71.671 + +Total shielding tensor (ppm): + -724.354 -261.925 50.622 + -190.683 -505.248 207.738 + 32.889 206.760 312.033 + + + Diagonalized sT*s matrix: + + sDSO 382.430 398.342 421.767 iso= 400.846 + sPSO -20.711 -793.430 -1305.967 iso= -706.702 + --------------- --------------- --------------- + Total 361.719 -395.088 -884.200 iso= -305.856 + + Orientation: + X -0.0098715 -0.5949257 -0.8037201 + Y 0.2337015 0.7801270 -0.5803322 + Z 0.9722583 -0.1935593 0.1313340 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.523 4.299 -0.679 + 1.471 256.269 -4.001 + 0.028 -3.929 240.666 + +Paramagnetic contribution to the shielding tensor (ppm): + -246.792 14.601 -5.479 + 3.007 -262.857 44.014 + -2.700 44.102 -92.441 + +Total shielding tensor (ppm): + 23.731 18.901 -6.158 + 4.478 -6.587 40.013 + -2.672 40.174 148.225 + + + Diagonalized sT*s matrix: + + sDSO 261.629 266.117 239.712 iso= 255.819 + sPSO -268.418 -251.970 -81.703 iso= -200.697 + --------------- --------------- --------------- + Total -6.789 14.148 158.009 iso= 55.123 + + Orientation: + X 0.7394725 0.6730893 -0.0114539 + Y -0.6521417 0.7204726 0.2358612 + Z 0.1670078 -0.1669433 0.9717193 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.861 -2.559 0.928 + -3.430 26.336 -2.562 + 1.146 -2.548 16.533 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.177 -0.036 -0.128 + 2.740 -0.513 0.961 + -0.818 0.914 3.108 + +Total shielding tensor (ppm): + 34.684 -2.596 0.800 + -0.690 25.823 -1.600 + 0.328 -1.634 19.641 + + + Diagonalized sT*s matrix: + + sDSO 15.904 26.410 44.416 iso= 28.910 + sPSO 3.338 -0.527 -9.393 iso= -2.194 + --------------- --------------- --------------- + Total 19.242 25.883 35.024 iso= 26.716 + + Orientation: + X -0.0104385 0.2085358 -0.9779590 + Y 0.2360443 0.9508868 0.2002435 + Z 0.9716862 -0.2287514 -0.0591495 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.732 -3.028 0.925 + -3.390 29.143 -0.868 + 1.025 -0.870 25.966 + +Paramagnetic contribution to the shielding tensor (ppm): + -17.725 4.387 -1.224 + 3.941 -1.614 -0.550 + -1.134 -0.538 -3.966 + +Total shielding tensor (ppm): + 24.008 1.359 -0.300 + 0.551 27.529 -1.417 + -0.108 -1.408 21.999 + + + Diagonalized sT*s matrix: + + sDSO 25.742 42.576 28.523 iso= 32.280 + sPSO -4.083 -18.801 -0.422 iso= -7.768 + --------------- --------------- --------------- + Total 21.659 23.775 28.101 iso= 24.512 + + Orientation: + X -0.0114273 -0.9744868 -0.2241537 + Y 0.2357212 0.2152253 -0.9476885 + Z 0.9717535 -0.0636673 0.2272478 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.371 -3.939 1.025 + -4.016 40.764 -4.498 + 1.034 -4.492 23.494 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.641 4.710 -1.142 + 5.124 -16.619 3.644 + -1.236 3.641 -2.698 + +Total shielding tensor (ppm): + 26.730 0.771 -0.117 + 1.108 24.145 -0.853 + -0.201 -0.851 20.796 + + + Diagonalized sT*s matrix: + + sDSO 22.394 42.959 27.276 iso= 30.876 + sPSO -1.803 -18.943 -0.212 iso= -6.986 + --------------- --------------- --------------- + Total 20.591 24.017 27.064 iso= 23.890 + + Orientation: + X -0.0109432 -0.3273150 -0.9448519 + Y 0.2358417 0.9174059 -0.3205387 + Z 0.9717299 -0.2263431 0.0671552 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.776 5.393 -1.214 + 6.593 33.677 -1.355 + -1.495 -1.366 28.087 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.902 -6.849 1.634 + -7.950 -9.620 0.349 + 1.891 0.363 -7.868 + +Total shielding tensor (ppm): + 25.874 -1.457 0.420 + -1.357 24.057 -1.006 + 0.396 -1.003 20.218 + + + Diagonalized sT*s matrix: + + sDSO 27.773 39.882 29.884 iso= 32.513 + sPSO -7.802 -16.454 -3.134 iso= -9.130 + --------------- --------------- --------------- + Total 19.971 23.429 26.751 iso= 23.383 + + Orientation: + X -0.0111828 0.5143226 -0.8575239 + Y 0.2351479 0.8348803 0.4976750 + Z 0.9718953 -0.1960795 -0.1302782 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.580 -3.096 0.919 + -2.895 37.246 -5.905 + 0.867 -5.914 14.440 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.402 4.280 -1.153 + 0.918 -16.021 5.236 + -0.367 5.285 4.306 + +Total shielding tensor (ppm): + 23.178 1.184 -0.233 + -1.977 21.225 -0.669 + 0.500 -0.630 18.746 + + + Diagonalized sT*s matrix: + + sDSO 12.998 37.220 29.049 iso= 26.422 + sPSO 5.588 -15.924 -5.781 iso= -5.372 + --------------- --------------- --------------- + Total 18.586 21.295 23.268 iso= 21.050 + + Orientation: + X -0.0082668 0.1801493 -0.9836045 + Y 0.2376576 0.9558079 0.1730609 + Z 0.9713138 -0.2323304 -0.0507153 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.701 -2.403 0.638 + -3.374 39.324 -3.467 + 0.864 -3.453 26.055 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.627 3.139 -0.756 + 3.836 -16.158 3.094 + -0.911 3.087 -4.345 + +Total shielding tensor (ppm): + 27.074 0.736 -0.118 + 0.461 23.166 -0.373 + -0.047 -0.367 21.710 + + + Diagonalized sT*s matrix: + + sDSO 25.206 40.834 29.040 iso= 31.693 + sPSO -3.586 -17.671 -1.873 iso= -7.710 + --------------- --------------- --------------- + Total 21.621 23.163 27.167 iso= 23.983 + + Orientation: + X -0.0112426 -0.1546466 -0.9879059 + Y 0.2368690 0.9594369 -0.1528857 + Z 0.9714766 -0.2357231 0.0258445 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 193.096 54.845 + 1 C 15.339 140.947 + 2 C 56.780 131.777 + 3 C 45.767 176.898 + 4 C 56.397 182.913 + 5 C 36.317 175.956 + 6 C -15.425 -127.592 + 7 O -305.856 -867.516 + 8 C 55.123 154.330 + 9 H 26.716 12.461 + 10 H 24.512 5.384 + 11 H 23.890 4.760 + 12 H 23.383 5.051 + 13 H 21.050 3.327 + 14 H 23.983 4.775 + + +NMR shielding tensor and spin rotation calculation done in 1.1 sec + +Maximum memory used throughout the entire PROP-calculation: 78.4 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 ... 76.014 sec (= 1.267 min) +Startup calculation ... 2.558 sec (= 0.043 min) 3.4 % +SCF iterations ... 40.249 sec (= 0.671 min) 52.9 % +Property integrals ... 27.978 sec (= 0.466 min) 36.8 % +SCF Response ... 3.383 sec (= 0.056 min) 4.5 % +Property calculations ... 1.846 sec (= 0.031 min) 2.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 674 msec diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca_opt.out b/Vanilla/3-Hydroxybenzaldehyd/orca_opt.out new file mode 100644 index 0000000..b0598d9 --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca_opt.out @@ -0,0 +1,12112 @@ + + ***************** + * 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 11:45:32 2026 + * Host name: algochem-pc1 + * Process ID: 10590 + * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd + *********************************** + + + +*************************************** +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 .... 50 + +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 .... 67 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3736 0.594382 + 2. B(C 2,C 1) 1.3793 0.649754 + 3. B(C 3,C 2) 1.3839 0.639052 + 4. B(C 4,C 3) 1.3807 0.646551 + 5. B(C 5,C 4) 1.3789 0.650761 + 6. B(C 6,C 5) 1.4574 0.487794 + 7. B(O 7,C 6) 1.2357 0.986353 + 8. B(C 8,C 5) 1.3800 0.648209 + 9. B(C 8,C 1) 1.3849 0.636694 + 10. B(H 9,O 0) 0.9961 0.455391 + 11. B(H 10,C 2) 1.0918 0.357714 + 12. B(H 11,C 3) 1.0820 0.370796 + 13. B(H 12,C 4) 1.0860 0.365401 + 14. B(H 13,C 6) 1.0852 0.366447 + 15. B(H 14,C 8) 1.0903 0.359741 + 16. A(C 1,O 0,H 9) 128.3710 0.359212 + 17. A(O 0,C 1,C 8) 118.3082 0.430018 + 18. A(C 2,C 1,C 8) 119.4505 0.439850 + 19. A(O 0,C 1,C 2) 122.2413 0.431589 + 20. A(C 1,C 2,C 3) 121.0634 0.440144 + 21. A(C 3,C 2,H 10) 121.9328 0.354324 + 22. A(C 1,C 2,H 10) 117.0038 0.355323 + 23. A(C 2,C 3,H 11) 118.5231 0.356489 + 24. A(C 2,C 3,C 4) 118.0098 0.439751 + 25. A(C 4,C 3,H 11) 123.4670 0.357197 + 26. A(C 5,C 4,H 12) 120.3306 0.356701 + 27. A(C 3,C 4,C 5) 122.3153 0.441196 + 28. A(C 3,C 4,H 12) 117.3541 0.356308 + 29. A(C 4,C 5,C 6) 120.5925 0.419436 + 30. A(C 4,C 5,C 8) 118.4291 0.441400 + 31. A(C 6,C 5,C 8) 120.9784 0.419143 + 32. A(C 5,C 6,O 7) 121.6494 0.449063 + 33. A(O 7,C 6,H 13) 119.4602 0.380892 + 34. A(C 5,C 6,H 13) 118.8903 0.339956 + 35. A(C 5,C 8,H 14) 119.5172 0.355520 + 36. A(C 1,C 8,C 5) 120.7319 0.439661 + 37. A(C 1,C 8,H 14) 119.7510 0.354441 + 38. D(C 2,C 1,O 0,H 9) 88.4993 0.025771 + 39. D(C 8,C 1,O 0,H 9) -91.5009 0.025771 + 40. D(C 3,C 2,C 1,C 8) -0.0001 0.029394 + 41. D(H 10,C 2,C 1,O 0) -0.0001 0.029394 + 42. D(C 3,C 2,C 1,O 0) 179.9998 0.029394 + 43. D(H 10,C 2,C 1,C 8) 180.0000 0.029394 + 44. D(C 4,C 3,C 2,C 1) 0.0001 0.028369 + 45. D(H 11,C 3,C 2,H 10) 0.0002 0.028369 + 46. D(H 11,C 3,C 2,C 1) -179.9998 0.028369 + 47. D(C 4,C 3,C 2,H 10) -180.0000 0.028369 + 48. D(H 12,C 4,C 3,C 2) 180.0000 0.029084 + 49. D(H 12,C 4,C 3,H 11) -0.0002 0.029084 + 50. D(C 5,C 4,C 3,H 11) 179.9998 0.029084 + 51. D(C 5,C 4,C 3,C 2) 0.0000 0.029084 + 52. D(C 6,C 5,C 4,C 3) 179.9999 0.029491 + 53. D(C 8,C 5,C 4,H 12) 179.9999 0.029491 + 54. D(C 8,C 5,C 4,C 3) -0.0001 0.029491 + 55. D(C 6,C 5,C 4,H 12) -0.0001 0.029491 + 56. D(H 13,C 6,C 5,C 8) 0.0001 0.016201 + 57. D(H 13,C 6,C 5,C 4) -179.9999 0.016201 + 58. D(O 7,C 6,C 5,C 8) -179.9995 0.016201 + 59. D(O 7,C 6,C 5,C 4) 0.0005 0.016201 + 60. D(H 14,C 8,C 5,C 6) 0.0003 0.029244 + 61. D(H 14,C 8,C 5,C 4) -179.9997 0.029244 + 62. D(C 1,C 8,C 5,C 6) -179.9999 0.029244 + 63. D(C 1,C 8,C 5,C 4) 0.0001 0.029244 + 64. D(H 14,C 8,C 1,C 2) 179.9998 0.028146 + 65. D(H 14,C 8,C 1,O 0) -0.0001 0.028146 + 66. D(C 5,C 8,C 1,C 2) -0.0001 0.028146 + 67. D(C 5,C 8,C 1,O 0) -180.0000 0.028146 + ----------------------------------------------------------------- + +Number of atoms .... 15 +Number of degrees of freedom .... 67 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.290556 -1.486182 0.526978 + C -1.304018 -0.571228 0.250688 + C -1.586306 0.736674 -0.084394 + C -0.572828 1.638338 -0.358127 + C 0.731002 1.189895 -0.285930 + C 1.045807 -0.110893 0.046123 + C 2.435780 -0.544128 0.111258 + O 3.368363 0.231031 -0.126231 + C 0.015001 -0.988385 0.314094 + H -2.775549 -2.082753 -0.106334 + H -2.639367 1.022429 -0.122539 + H -0.840966 2.654238 -0.616666 + H 1.517852 1.906335 -0.502780 + H 2.652066 -1.574278 0.375391 + H 0.243720 -2.021093 0.578469 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.328524 -2.808477 0.995844 + 1 C 6.0000 0 12.011 -2.464237 -1.079464 0.473732 + 2 C 6.0000 0 12.011 -2.997684 1.392112 -0.159482 + 3 C 6.0000 0 12.011 -1.082488 3.096010 -0.676762 + 4 C 6.0000 0 12.011 1.381394 2.248576 -0.540329 + 5 C 6.0000 0 12.011 1.976289 -0.209557 0.087160 + 6 C 6.0000 0 12.011 4.602957 -1.028253 0.210247 + 7 O 8.0000 0 15.999 6.365284 0.436585 -0.238542 + 8 C 6.0000 0 12.011 0.028348 -1.867777 0.593552 + 9 H 1.0000 0 1.008 -5.245027 -3.935833 -0.200942 + 10 H 1.0000 0 1.008 -4.987681 1.932111 -0.231565 + 11 H 1.0000 0 1.008 -1.589195 5.015783 -1.165330 + 12 H 1.0000 0 1.008 2.868325 3.602451 -0.950117 + 13 H 1.0000 0 1.008 5.011678 -2.974954 0.709386 + 14 H 1.0000 0 1.008 0.460564 -3.819312 1.093148 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.373584439217 0.00000000 0.00000000 + C 2 1 0 1.379338284567 122.24127581 0.00000000 + C 3 2 1 1.383858873104 121.06336522 179.99983286 + C 4 3 2 1.380683236647 118.00984379 0.00000000 + C 5 4 3 1.378916532564 122.31529753 0.00000000 + C 6 5 4 1.457381238448 120.59246057 179.99987539 + O 7 6 5 1.235711759388 121.64941223 0.00000000 + C 6 5 4 1.379986114619 118.42910814 0.00000000 + H 1 2 3 0.996091992456 128.37097257 88.49925227 + H 3 2 1 1.091809704468 117.00381800 0.00000000 + H 4 3 2 1.082031982690 118.52313881 180.00023594 + H 5 4 3 1.086021693430 117.35407561 179.99996960 + H 7 6 5 1.085244165147 118.89034337 180.00012210 + H 9 6 5 1.090271679376 119.51716353 180.00028030 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.595698411937 0.00000000 0.00000000 + C 2 1 0 2.606571603864 122.24127581 0.00000000 + C 3 2 1 2.615114278164 121.06336522 179.99983286 + C 4 3 2 2.609113194959 118.00984379 0.00000000 + C 5 4 3 2.605774608082 122.31529753 0.00000000 + C 6 5 4 2.754051413381 120.59246057 179.99987539 + O 7 6 5 2.335156805710 121.64941223 0.00000000 + C 6 5 4 2.607795825244 118.42910814 0.00000000 + H 1 2 3 1.882341069933 128.37097257 88.49925227 + H 3 2 1 2.063221331802 117.00381800 0.00000000 + H 4 3 2 2.044744115429 118.52313881 180.00023594 + H 5 4 3 2.052283576080 117.35407561 179.99996960 + H 7 6 5 2.050814260563 118.89034337 180.00012210 + H 9 6 5 2.060314885592 119.51716353 180.00028030 + +--------------------- +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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2435 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6559 + la=0 lb=0: 718 shell pairs + la=1 lb=0: 876 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 318 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.49 + MB left = 4089.51 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 401.303242903820 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.324e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73586 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.8 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 .... 507 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 64 + Basis Dimension Dim .... 156 + Nuclear Repulsion ENuc .... 401.3032429038 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 = 63.996695414 + EX = -53.869746833 + EC = -2.132927321 + EX+EC = -56.002674155 +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: 9.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.7744623628875047 0.00e+00 1.62e-02 1.89e-01 2.14e-01 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization + Will do a full diagonalization + 2 -419.8725513894306118 -9.81e-02 9.06e-03 8.85e-02 8.07e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9047392876312301 -3.22e-02 3.51e-03 1.78e-02 2.24e-02 0.700 0.1 + 4 -419.9249480534815007 -2.02e-02 6.09e-03 3.29e-02 1.20e-02 0.000 0.1 + 5 -419.9706697946884901 -4.57e-02 1.50e-03 9.10e-03 5.68e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -419.9710304315973985 -3.61e-04 6.13e-04 3.79e-03 1.64e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -419.9710600610388269 -2.96e-05 4.89e-04 3.93e-03 3.68e-04 0.1 + 8 -419.9710455757422665 1.45e-05 2.83e-04 3.38e-03 9.56e-04 0.1 + 9 -419.9710658513657222 -2.03e-05 1.59e-04 1.01e-03 1.67e-04 0.1 + 10 -419.9710639921619872 1.86e-06 8.47e-05 6.50e-04 3.58e-04 0.1 + 11 -419.9710663684683709 -2.38e-06 6.81e-05 4.24e-04 7.72e-05 0.1 + 12 -419.9710662602026900 1.08e-07 3.41e-05 2.68e-04 7.71e-05 0.1 + 13 -419.9710665092932800 -2.49e-07 1.35e-05 7.46e-05 1.12e-05 0.1 + 14 -419.9710664973497956 1.19e-08 7.63e-06 4.79e-05 1.73e-05 0.1 + 15 -419.9710665148957673 -1.75e-08 2.59e-06 1.54e-05 2.41e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.97106651241069 Eh -11427.99371 eV + +Components: +Nuclear Repulsion : 401.30324290381981 Eh 10920.01640 eV +Electronic Energy : -821.27430941623049 Eh -22348.01011 eV +One Electron Energy: -1366.05253140284822 Eh -37172.17918 eV +Two Electron Energy: 544.77822198661772 Eh 14824.16907 eV + +Virial components: +Potential Energy : -836.39588744807963 Eh -22759.48917 eV +Kinetic Energy : 416.42482093566895 Eh 11331.49546 eV +Virial Ratio : 2.00851593228466 + +DFT components: +N(Alpha) : 31.999987208835 electrons +N(Beta) : 31.999987208835 electrons +N(Total) : 63.999974417670 electrons +E(X) : -54.709274824698 Eh +E(C) : -2.150979496905 Eh +E(XC) : -56.860254321602 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.7546e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5383e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5925e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6393e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4102e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4476e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.776875 -510.9447 + 1 2.0000 -18.747880 -510.1558 + 2 2.0000 -9.972655 -271.3697 + 3 2.0000 -9.965061 -271.1631 + 4 2.0000 -9.911091 -269.6945 + 5 2.0000 -9.909670 -269.6558 + 6 2.0000 -9.909608 -269.6541 + 7 2.0000 -9.908940 -269.6360 + 8 2.0000 -9.904369 -269.5116 + 9 2.0000 -0.941408 -25.6170 + 10 2.0000 -0.929333 -25.2884 + 11 2.0000 -0.791894 -21.5485 + 12 2.0000 -0.701263 -19.0823 + 13 2.0000 -0.678790 -18.4708 + 14 2.0000 -0.591914 -16.1068 + 15 2.0000 -0.567760 -15.4495 + 16 2.0000 -0.540708 -14.7134 + 17 2.0000 -0.482368 -13.1259 + 18 2.0000 -0.452077 -12.3017 + 19 2.0000 -0.443063 -12.0564 + 20 2.0000 -0.411816 -11.2061 + 21 2.0000 -0.393894 -10.7184 + 22 2.0000 -0.380840 -10.3632 + 23 2.0000 -0.367287 -9.9944 + 24 2.0000 -0.352886 -9.6025 + 25 2.0000 -0.330387 -8.9903 + 26 2.0000 -0.323872 -8.8130 + 27 2.0000 -0.307753 -8.3744 + 28 2.0000 -0.252871 -6.8810 + 29 2.0000 -0.247833 -6.7439 + 30 2.0000 -0.224447 -6.1075 + 31 2.0000 -0.205527 -5.5927 + 32 0.0000 -0.097754 -2.6600 + 33 0.0000 -0.047128 -1.2824 + 34 0.0000 -0.006538 -0.1779 + 35 0.0000 0.020626 0.5613 + 36 0.0000 0.046055 1.2532 + 37 0.0000 0.063636 1.7316 + 38 0.0000 0.098036 2.6677 + 39 0.0000 0.110361 3.0031 + 40 0.0000 0.119102 3.2409 + 41 0.0000 0.128157 3.4873 + 42 0.0000 0.181823 4.9477 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.276657 + 1 C : 0.197834 + 2 C : -0.031230 + 3 C : 0.028656 + 4 C : 0.007766 + 5 C : 0.032627 + 6 C : 0.149115 + 7 O : -0.186534 + 8 C : -0.048929 + 9 H : 0.212070 + 10 H : -0.015613 + 11 H : -0.007013 + 12 H : -0.007546 + 13 H : -0.025603 + 14 H : -0.028943 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.666371 s : 3.666371 + pz : 1.579864 p : 4.600002 + px : 1.526862 + py : 1.493277 + dz2 : 0.001415 d : 0.010283 + dxz : 0.002551 + dyz : 0.002710 + dx2y2 : 0.001458 + dxy : 0.002149 + + 1 C s : 2.932402 s : 2.932402 + pz : 0.990068 p : 2.795405 + px : 0.892075 + py : 0.913262 + dz2 : 0.005427 d : 0.074358 + dxz : 0.010896 + dyz : 0.010158 + dx2y2 : 0.024803 + dxy : 0.023073 + + 2 C s : 3.254395 s : 3.254395 + pz : 0.983321 p : 2.744778 + px : 0.783035 + py : 0.978422 + dz2 : 0.003033 d : 0.032057 + dxz : 0.003085 + dyz : 0.006003 + dx2y2 : 0.011971 + dxy : 0.007965 + + 3 C s : 3.179181 s : 3.179181 + pz : 0.973350 p : 2.758186 + px : 0.947942 + py : 0.836894 + dz2 : 0.002391 d : 0.033977 + dxz : 0.006525 + dyz : 0.003015 + dx2y2 : 0.011102 + dxy : 0.010944 + + 4 C s : 3.241189 s : 3.241189 + pz : 0.943527 p : 2.717756 + px : 0.847396 + py : 0.926833 + dz2 : 0.002577 d : 0.033289 + dxz : 0.004828 + dyz : 0.004569 + dx2y2 : 0.009786 + dxy : 0.011529 + + 5 C s : 3.038448 s : 3.038448 + pz : 1.006318 p : 2.888932 + px : 0.905628 + py : 0.976986 + dz2 : 0.003720 d : 0.039993 + dxz : 0.005005 + dyz : 0.006487 + dx2y2 : 0.012400 + dxy : 0.012381 + + 6 C s : 3.169580 s : 3.169580 + pz : 0.811743 p : 2.601602 + px : 0.906309 + py : 0.883550 + dz2 : 0.004649 d : 0.079703 + dxz : 0.012649 + dyz : 0.006992 + dx2y2 : 0.037188 + dxy : 0.018225 + + 7 O s : 3.770943 s : 3.770943 + pz : 1.291130 p : 4.399140 + px : 1.546368 + py : 1.561642 + dz2 : 0.001954 d : 0.016452 + dxz : 0.003246 + dyz : 0.002131 + dx2y2 : 0.003853 + dxy : 0.005268 + + 8 C s : 3.331253 s : 3.331253 + pz : 0.976900 p : 2.686266 + px : 0.930091 + py : 0.779275 + dz2 : 0.002513 d : 0.031410 + dxz : 0.006628 + dyz : 0.002848 + dx2y2 : 0.010592 + dxy : 0.008829 + + 9 H s : 0.722177 s : 0.722177 + pz : 0.021685 p : 0.065753 + px : 0.020693 + py : 0.023376 + + 10 H s : 0.992860 s : 0.992860 + pz : 0.004707 p : 0.022753 + px : 0.013588 + py : 0.004457 + + 11 H s : 0.983767 s : 0.983767 + pz : 0.005517 p : 0.023246 + px : 0.004283 + py : 0.013446 + + 12 H s : 0.983834 s : 0.983834 + pz : 0.005065 p : 0.023712 + px : 0.010462 + py : 0.008186 + + 13 H s : 1.005309 s : 1.005309 + pz : 0.003606 p : 0.020294 + px : 0.003278 + py : 0.013410 + + 14 H s : 1.005906 s : 1.005906 + pz : 0.005495 p : 0.023037 + px : 0.004089 + py : 0.013452 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.098477 + 1 C : 0.032483 + 2 C : -0.029667 + 3 C : -0.018700 + 4 C : 0.004403 + 5 C : -0.083445 + 6 C : 0.101892 + 7 O : -0.134198 + 8 C : -0.021506 + 9 H : 0.119541 + 10 H : 0.033931 + 11 H : 0.034638 + 12 H : 0.033746 + 13 H : -0.006036 + 14 H : 0.031394 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.398381 s : 3.398381 + pz : 1.609265 p : 4.679068 + px : 1.547115 + py : 1.522687 + dz2 : 0.002324 d : 0.021028 + dxz : 0.005060 + dyz : 0.005776 + dx2y2 : 0.002952 + dxy : 0.004916 + + 1 C s : 2.834580 s : 2.834580 + pz : 0.979554 p : 2.955951 + px : 0.974885 + py : 1.001512 + dz2 : 0.011643 d : 0.176987 + dxz : 0.021849 + dyz : 0.021409 + dx2y2 : 0.064527 + dxy : 0.057558 + + 2 C s : 2.866566 s : 2.866566 + pz : 0.970244 p : 3.073588 + px : 1.044410 + py : 1.058934 + dz2 : 0.007781 d : 0.089513 + dxz : 0.006376 + dyz : 0.014218 + dx2y2 : 0.035264 + dxy : 0.025874 + + 3 C s : 2.854666 s : 2.854666 + pz : 0.966315 p : 3.071251 + px : 1.068882 + py : 1.036053 + dz2 : 0.006211 d : 0.092784 + dxz : 0.014985 + dyz : 0.006167 + dx2y2 : 0.032598 + dxy : 0.032823 + + 4 C s : 2.852559 s : 2.852559 + pz : 0.947068 p : 3.050904 + px : 1.056965 + py : 1.046872 + dz2 : 0.006577 d : 0.092133 + dxz : 0.010479 + dyz : 0.010460 + dx2y2 : 0.029336 + dxy : 0.035282 + + 5 C s : 2.853194 s : 2.853194 + pz : 0.986308 p : 3.116937 + px : 1.053877 + py : 1.076752 + dz2 : 0.010051 d : 0.113314 + dxz : 0.011059 + dyz : 0.015372 + dx2y2 : 0.038459 + dxy : 0.038373 + + 6 C s : 2.886569 s : 2.886569 + pz : 0.805650 p : 2.820045 + px : 1.009835 + py : 1.004560 + dz2 : 0.011288 d : 0.191494 + dxz : 0.025196 + dyz : 0.014352 + dx2y2 : 0.092588 + dxy : 0.048071 + + 7 O s : 3.571121 s : 3.571121 + pz : 1.294462 p : 4.534590 + px : 1.607759 + py : 1.632369 + dz2 : 0.003809 d : 0.028487 + dxz : 0.004406 + dyz : 0.003030 + dx2y2 : 0.006210 + dxy : 0.011032 + + 8 C s : 2.863897 s : 2.863897 + pz : 0.973758 p : 3.067916 + px : 1.056720 + py : 1.037439 + dz2 : 0.006728 d : 0.089693 + dxz : 0.015008 + dyz : 0.006034 + dx2y2 : 0.033879 + dxy : 0.028045 + + 9 H s : 0.713345 s : 0.713345 + pz : 0.060839 p : 0.167114 + px : 0.049635 + py : 0.056640 + + 10 H s : 0.897074 s : 0.897074 + pz : 0.014211 p : 0.068994 + px : 0.040906 + py : 0.013877 + + 11 H s : 0.896171 s : 0.896171 + pz : 0.016065 p : 0.069191 + px : 0.013715 + py : 0.039411 + + 12 H s : 0.894455 s : 0.894455 + pz : 0.015042 p : 0.071800 + px : 0.031527 + py : 0.025230 + + 13 H s : 0.936018 s : 0.936018 + pz : 0.012258 p : 0.070018 + px : 0.012114 + py : 0.045647 + + 14 H s : 0.898393 s : 0.898393 + pz : 0.016455 p : 0.070213 + px : 0.013072 + py : 0.040686 + + + + ***************************** + * 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 8.2767 8.0000 -0.2767 2.1284 2.1284 -0.0000 + 1 C 5.8022 6.0000 0.1978 3.9283 3.9283 -0.0000 + 2 C 6.0312 6.0000 -0.0312 3.8204 3.8204 -0.0000 + 3 C 5.9713 6.0000 0.0287 3.7665 3.7665 -0.0000 + 4 C 5.9922 6.0000 0.0078 3.8224 3.8224 0.0000 + 5 C 5.9674 6.0000 0.0326 3.6292 3.6292 0.0000 + 6 C 5.8509 6.0000 0.1491 4.0672 4.0672 0.0000 + 7 O 8.1865 8.0000 -0.1865 2.2841 2.2841 -0.0000 + 8 C 6.0489 6.0000 -0.0489 3.7714 3.7714 -0.0000 + 9 H 0.7879 1.0000 0.2121 0.9842 0.9842 -0.0000 + 10 H 1.0156 1.0000 -0.0156 0.9983 0.9983 -0.0000 + 11 H 1.0070 1.0000 -0.0070 0.9793 0.9793 -0.0000 + 12 H 1.0075 1.0000 -0.0075 1.0131 1.0131 0.0000 + 13 H 1.0256 1.0000 -0.0256 0.9819 0.9819 0.0000 + 14 H 1.0289 1.0000 -0.0289 1.0086 1.0086 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.0837 B( 0-O , 9-H ) : 0.9288 B( 1-C , 2-C ) : 1.3764 +B( 1-C , 8-C ) : 1.3290 B( 2-C , 3-C ) : 1.3199 B( 2-C , 10-H ) : 0.9827 +B( 3-C , 4-C ) : 1.3718 B( 3-C , 11-H ) : 0.9898 B( 4-C , 5-C ) : 1.3362 +B( 4-C , 12-H ) : 0.9867 B( 5-C , 6-C ) : 0.9957 B( 5-C , 8-C ) : 1.2830 +B( 6-C , 7-O ) : 2.1172 B( 6-C , 13-H ) : 0.9490 B( 8-C , 14-H ) : 0.9922 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.577 sec +Sum of individual times .... 1.505 sec ( 95.4%) + +SCF preparation .... 0.400 sec ( 25.4%) +Fock matrix formation .... 0.983 sec ( 62.4%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.310 sec ( 31.6% of F) + XC integration .... 0.684 sec ( 69.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.178 sec ( 26.1% of XC) + Density eval. .... 0.089 sec ( 13.0% of XC) + XC-Functional eval. .... 0.036 sec ( 5.2% of XC) + XC-Potential eval. .... 0.123 sec ( 18.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.014 sec ( 0.9%) +Total Energy calculation .... 0.008 sec ( 0.5%) +Population analysis .... 0.005 sec ( 0.3%) +Orbital Transformation .... 0.010 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.045 sec ( 2.9%) +SOSCF solution .... 0.039 sec ( 2.5%) +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.015430630 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -419.986497142788 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000293746 -0.000256631 0.000068053 + 2 C : -0.000257731 -0.000122760 0.000043139 + 3 C : -0.000258207 0.000144237 -0.000022353 + 4 C : -0.000134752 0.000358089 -0.000087784 + 5 C : 0.000077459 0.000240708 -0.000065286 + 6 C : 0.000222563 -0.000026744 0.000001857 + 7 C : 0.000372287 -0.000134611 0.000022158 + 8 O : 0.000349959 0.000000331 -0.000012809 + 9 C : -0.000049511 -0.000224280 0.000068333 + 10 H : -0.000064612 -0.000058157 0.000000567 + 11 H : -0.000105698 0.000045498 -0.000005429 + 12 H : -0.000032157 0.000113000 -0.000028586 + 13 H : 0.000068541 0.000091506 -0.000026595 + 14 H : 0.000108251 -0.000042065 0.000007365 + 15 H : -0.000002647 -0.000128121 0.000037369 + +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 ... 0.0010092120 +RMS gradient ... 0.0001504444 +MAX gradient ... 0.0003722870 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.018430367 0.008427269 -0.016380057 + 2 C : 0.015520265 0.036528487 0.012953944 + 3 C : 0.024778461 -0.007737369 0.000809151 + 4 C : 0.003322959 0.005752875 -0.003234502 + 5 C : -0.009098636 -0.034318040 0.009616226 + 6 C : -0.001624171 0.007804242 -0.003632259 + 7 C : -0.026116560 -0.040783797 0.011611274 + 8 O : 0.007009671 0.012459025 -0.003428227 + 9 C : -0.002620894 0.018498280 -0.005472743 + 10 H : -0.022490151 -0.023200189 0.000324485 + 11 H : 0.005992226 -0.003203260 0.001099495 + 12 H : -0.001623457 -0.012388007 0.003292812 + 13 H : -0.012047970 -0.002269091 0.001160496 + 14 H : -0.000148093 0.026346931 -0.006996032 + 15 H : 0.000715982 0.008082643 -0.001724063 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000281675 0.0000253510 -0.0000144450 + +Norm of the Cartesian gradient ... 0.0993893259 +RMS gradient ... 0.0148160859 +MAX gradient ... 0.0407837973 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.445 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.5%) +RI-J Coulomb gradient .... 0.119 sec ( 26.8%) +XC gradient .... 0.264 sec ( 59.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -419.986497143 Eh +Current gradient norm .... 0.099389326 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 .... 0.977214604 +Lowest eigenvalues of augmented Hessian: + -0.017610470 0.016201174 0.016201856 0.025151553 0.025786260 +Length of the computed step .... 0.217202715 +The final length of the internal step .... 0.217202715 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0265355350 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0390978621 RMS(Int)= 2.0297576052 + Iter 5: RMS(Cart)= 0.0000000171 RMS(Int)= 0.0000000131 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0113571410 0.0001000000 NO + MAX gradient 0.0393210598 0.0003000000 NO + RMS step 0.0265355350 0.0020000000 NO + MAX step 0.1043490109 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0368 Max(Angles) 5.98 + Max(Dihed) 2.94 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) 1.3736 0.009527 -0.0082 1.3653 + 2. B(C 2,C 1) 1.3793 -0.026893 0.0212 1.4005 + 3. B(C 3,C 2) 1.3839 -0.025049 0.0200 1.4039 + 4. B(C 4,C 3) 1.3807 -0.018790 0.0149 1.3956 + 5. B(C 5,C 4) 1.3789 -0.029754 0.0237 1.4026 + 6. B(C 6,C 5) 1.4574 -0.017723 0.0186 1.4759 + 7. B(O 7,C 6) 1.2357 0.013765 -0.0073 1.2285 + 8. B(C 8,C 5) 1.3800 -0.030407 0.0243 1.4043 + 9. B(C 8,C 1) 1.3849 -0.021364 0.0173 1.4022 + 10. B(H 9,O 0) 0.9961 0.024639 -0.0276 0.9685 + 11. B(H 10,C 2) 1.0918 -0.006656 0.0094 1.1012 + 12. B(H 11,C 3) 1.0820 -0.012015 0.0164 1.0984 + 13. B(H 12,C 4) 1.0860 -0.010458 0.0144 1.1005 + 14. B(H 13,C 6) 1.0852 -0.026742 0.0368 1.1221 + 15. B(H 14,C 8) 1.0903 -0.007924 0.0111 1.1014 + 16. A(C 1,O 0,H 9) 128.37 0.039321 -5.98 122.39 + 17. A(O 0,C 1,C 8) 118.31 -0.007653 0.98 119.29 + 18. A(C 2,C 1,C 8) 119.45 0.000409 -0.06 119.39 + 19. A(O 0,C 1,C 2) 122.24 0.007244 -0.92 121.32 + 20. A(C 1,C 2,C 3) 121.06 0.002103 -0.33 120.74 + 21. A(C 3,C 2,H 10) 121.93 0.000695 -0.11 121.83 + 22. A(C 1,C 2,H 10) 117.00 -0.002798 0.43 117.43 + 23. A(C 2,C 3,H 11) 118.52 -0.000485 0.18 118.70 + 24. A(C 2,C 3,C 4) 118.01 -0.008745 1.13 119.14 + 25. A(C 4,C 3,H 11) 123.47 0.009230 -1.31 122.16 + 26. A(C 5,C 4,H 12) 120.33 0.001948 -0.40 119.93 + 27. A(C 3,C 4,C 5) 122.32 0.009446 -1.24 121.07 + 28. A(C 3,C 4,H 12) 117.35 -0.011395 1.64 119.00 + 29. A(C 4,C 5,C 6) 120.59 0.001858 -0.26 120.33 + 30. A(C 4,C 5,C 8) 118.43 -0.004945 0.68 119.11 + 31. A(C 6,C 5,C 8) 120.98 0.003088 -0.42 120.56 + 32. A(C 5,C 6,O 7) 121.65 -0.011654 1.55 123.20 + 33. A(O 7,C 6,H 13) 119.46 0.000400 0.09 119.55 + 34. A(C 5,C 6,H 13) 118.89 0.011254 -1.64 117.25 + 35. A(C 5,C 8,H 14) 119.52 -0.003358 0.48 119.99 + 36. A(C 1,C 8,C 5) 120.73 0.001732 -0.19 120.55 + 37. A(C 1,C 8,H 14) 119.75 0.001626 -0.29 119.46 + 38. D(C 2,C 1,O 0,H 9) 88.50 -0.000557 0.65 89.15 + 39. D(C 8,C 1,O 0,H 9) -91.50 0.001812 -2.31 -93.81 + 40. D(C 3,C 2,C 1,C 8) -0.00 -0.000030 0.06 0.06 + 41. D(H 10,C 2,C 1,O 0) -0.00 0.001959 -2.43 -2.43 + 42. D(C 3,C 2,C 1,O 0) 180.00 0.002366 -2.94 177.06 + 43. D(H 10,C 2,C 1,C 8) 180.00 -0.000437 0.56 180.56 + 44. D(C 4,C 3,C 2,C 1) 0.00 -0.000102 0.11 0.11 + 45. D(H 11,C 3,C 2,H 10) 0.00 0.000337 -0.42 -0.42 + 46. D(H 11,C 3,C 2,C 1) -180.00 -0.000091 0.11 -179.89 + 47. D(C 4,C 3,C 2,H 10) -180.00 0.000326 -0.42 -180.42 + 48. D(H 12,C 4,C 3,C 2) 180.00 0.000070 -0.08 179.92 + 49. D(H 12,C 4,C 3,H 11) -0.00 0.000058 -0.08 -0.08 + 50. D(C 5,C 4,C 3,H 11) 180.00 0.000232 -0.29 179.71 + 51. D(C 5,C 4,C 3,C 2) 0.00 0.000244 -0.30 -0.30 + 52. D(C 6,C 5,C 4,C 3) 180.00 -0.000218 0.27 180.27 + 53. D(C 8,C 5,C 4,H 12) 180.00 -0.000068 0.09 180.09 + 54. D(C 8,C 5,C 4,C 3) -0.00 -0.000246 0.31 0.31 + 55. D(C 6,C 5,C 4,H 12) -0.00 -0.000039 0.04 0.04 + 56. D(H 13,C 6,C 5,C 8) 0.00 0.000057 -0.09 -0.09 + 57. D(H 13,C 6,C 5,C 4) -180.00 0.000028 -0.05 -180.05 + 58. D(O 7,C 6,C 5,C 8) -180.00 0.000118 -0.20 -180.20 + 59. D(O 7,C 6,C 5,C 4) 0.00 0.000089 -0.15 -0.15 + 60. D(H 14,C 8,C 5,C 6) 0.00 -0.000342 0.42 0.42 + 61. D(H 14,C 8,C 5,C 4) -180.00 -0.000313 0.38 -179.62 + 62. D(C 1,C 8,C 5,C 6) -180.00 0.000077 -0.09 -180.09 + 63. D(C 1,C 8,C 5,C 4) 0.00 0.000105 -0.13 -0.13 + 64. D(H 14,C 8,C 1,C 2) 180.00 0.000448 -0.56 179.44 + 65. D(H 14,C 8,C 1,O 0) -0.00 -0.001854 2.32 2.32 + 66. D(C 5,C 8,C 1,C 2) -0.00 0.000028 -0.05 -0.05 + 67. D(C 5,C 8,C 1,O 0) -180.00 -0.002273 2.83 -177.17 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.387 %) +Internal coordinates : 0.000 s ( 0.367 %) +B/P matrices and projection : 0.000 s ( 7.293 %) +Hessian update/contruction : 0.000 s ( 2.832 %) +Making the step : 0.000 s ( 6.396 %) +Converting the step to Cartesian: 0.000 s ( 0.917 %) +Storing new data : 0.000 s ( 0.509 %) +Checking convergence : 0.000 s ( 0.428 %) +Final printing : 0.004 s (80.872 %) +Total time : 0.005 s + +Time for energy+gradient : 4.747 s +Time for complete geometry iter : 5.340 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.308742 -1.489391 0.561139 + C -1.322057 -0.601819 0.240448 + C -1.618126 0.725860 -0.093024 + C -0.591087 1.644455 -0.361750 + C 0.736231 1.218482 -0.295367 + C 1.055700 -0.105318 0.040311 + C 2.465362 -0.536803 0.111503 + O 3.410967 0.214026 -0.114757 + C 0.017108 -1.012357 0.306288 + H -2.756965 -2.030198 -0.105695 + H -2.679923 1.015880 -0.126266 + H -0.861355 2.677740 -0.618194 + H 1.539385 1.940181 -0.507805 + H 2.661842 -1.607009 0.385625 + H 0.251660 -2.053727 0.577544 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.362890 -2.814540 1.060399 + 1 C 6.0000 0 12.011 -2.498326 -1.137274 0.454381 + 2 C 6.0000 0 12.011 -3.057815 1.371676 -0.175790 + 3 C 6.0000 0 12.011 -1.116992 3.107570 -0.683609 + 4 C 6.0000 0 12.011 1.391276 2.302598 -0.558163 + 5 C 6.0000 0 12.011 1.994985 -0.199022 0.076177 + 6 C 6.0000 0 12.011 4.658859 -1.014411 0.210709 + 7 O 8.0000 0 15.999 6.445793 0.404450 -0.216859 + 8 C 6.0000 0 12.011 0.032329 -1.913078 0.578801 + 9 H 1.0000 0 1.008 -5.209908 -3.836519 -0.199735 + 10 H 1.0000 0 1.008 -5.064320 1.919735 -0.238608 + 11 H 1.0000 0 1.008 -1.627726 5.060196 -1.168218 + 12 H 1.0000 0 1.008 2.909017 3.666410 -0.959612 + 13 H 1.0000 0 1.008 5.030152 -3.036807 0.728725 + 14 H 1.0000 0 1.008 0.475569 -3.880982 1.091399 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.365346837735 0.00000000 0.00000000 + C 2 1 0 1.400568033579 121.29189166 0.00000000 + C 3 2 1 1.403866328030 120.74420065 177.08923985 + C 4 3 2 1.395576328891 119.14158234 0.11786090 + C 5 4 3 1.402564630050 121.07157684 359.69919631 + C 6 5 4 1.475938372069 120.33267302 180.26807856 + O 7 6 5 1.228456614448 123.20385367 359.84462915 + C 2 1 3 1.402226562179 119.26231643 177.03753923 + H 1 2 3 0.968526898449 122.39221457 89.15140680 + H 3 2 1 1.101194583049 117.43090188 357.59085557 + H 4 3 2 1.098402013475 118.69996066 180.10680691 + H 5 4 3 1.100470244342 118.99782287 179.91741224 + H 7 6 5 1.122090525011 117.24848276 179.94781571 + H 9 2 1 1.101383566768 119.45707334 2.34040987 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.580131601134 0.00000000 0.00000000 + C 2 1 0 2.646690015389 121.29189166 0.00000000 + C 3 2 1 2.652922888610 120.74420065 177.08923985 + C 4 3 2 2.637257060587 119.14158234 0.11786090 + C 5 4 3 2.650463035919 121.07157684 359.69919631 + C 6 5 4 2.789119313756 120.33267302 180.26807856 + O 7 6 5 2.321446568711 123.20385367 359.84462915 + C 2 1 3 2.649824180228 119.26231643 177.03753923 + H 1 2 3 1.830250591404 122.39221457 89.15140680 + H 3 2 1 2.080956182121 117.43090188 357.59085557 + H 4 3 2 2.075678990416 118.69996066 180.10680691 + H 5 4 3 2.079587380336 118.99782287 179.91741224 + H 7 6 5 2.120443789739 117.24848276 179.94781571 + H 9 2 1 2.081313309593 119.45707334 2.34040987 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2432 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6547 + la=0 lb=0: 718 shell pairs + la=1 lb=0: 875 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 199 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 397.289832437895 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.691e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73636 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.0 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: 9.3 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 -419.9800782711505462 0.00e+00 2.78e-03 2.50e-02 1.63e-02 0.700 0.1 + 2 -419.9809500658358274 -8.72e-04 2.30e-03 2.00e-02 1.21e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9815466841887428 -5.97e-04 1.62e-03 1.18e-02 8.51e-03 0.700 0.1 + 4 -419.9819529093625761 -4.06e-04 3.97e-03 3.43e-02 5.85e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9829222214873425 -9.69e-04 2.29e-04 1.81e-03 8.84e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9829278355215365 -5.61e-06 2.03e-04 1.77e-03 2.83e-04 0.1 + 7 -419.9829210061983531 6.83e-06 1.57e-04 1.62e-03 8.14e-04 0.1 + 8 -419.9829291263586128 -8.12e-06 1.15e-04 1.10e-03 1.16e-04 0.1 + 9 -419.9829277310581119 1.40e-06 7.96e-05 7.26e-04 1.91e-04 0.1 + 10 -419.9829294970724050 -1.77e-06 2.22e-05 1.46e-04 2.69e-05 0.1 + 11 -419.9829294597595890 3.73e-08 1.38e-05 1.01e-04 4.33e-05 0.1 + 12 -419.9829295148734900 -5.51e-08 6.31e-06 4.01e-05 8.45e-06 0.1 + 13 -419.9829295078923224 6.98e-09 4.33e-06 3.16e-05 1.98e-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 : -419.98292951568123 Eh -11428.31652 eV + +Components: +Nuclear Repulsion : 397.28983243789514 Eh 10810.80595 eV +Electronic Energy : -817.27276195357638 Eh -22239.12247 eV +One Electron Energy: -1358.01498939522162 Eh -36953.46654 eV +Two Electron Energy: 540.74222744164524 Eh 14714.34407 eV + +Virial components: +Potential Energy : -836.06510586712784 Eh -22750.48814 eV +Kinetic Energy : 416.08217635144666 Eh 11322.17163 eV +Virial Ratio : 2.00937495856814 + +DFT components: +N(Alpha) : 31.999988000206 electrons +N(Beta) : 31.999988000206 electrons +N(Total) : 63.999976000413 electrons +E(X) : -54.628938564462 Eh +E(C) : -2.145462675644 Eh +E(XC) : -56.774401240106 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9812e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1610e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3293e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.8379e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9766e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9845e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015274070 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -419.998203585246 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000289184 -0.000251578 0.000070776 + 2 C : -0.000260551 -0.000131765 0.000042881 + 3 C : -0.000265385 0.000141140 -0.000023610 + 4 C : -0.000131484 0.000360433 -0.000089079 + 5 C : 0.000081321 0.000255680 -0.000069431 + 6 C : 0.000227616 -0.000026506 0.000000775 + 7 C : 0.000368944 -0.000131066 0.000022541 + 8 O : 0.000346021 -0.000002788 -0.000010231 + 9 C : -0.000048190 -0.000237366 0.000068571 + 10 H : -0.000063029 -0.000055882 0.000001806 + 11 H : -0.000104887 0.000044788 -0.000005457 + 12 H : -0.000031291 0.000111134 -0.000027663 + 13 H : 0.000065391 0.000092736 -0.000026249 + 14 H : 0.000106227 -0.000041590 0.000007775 + 15 H : -0.000001520 -0.000127369 0.000036595 + +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 ... 0.0010148038 +RMS gradient ... 0.0001512780 +MAX gradient ... 0.0003689438 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.007248314 0.000322585 -0.023282532 + 2 C : 0.000789117 0.012425927 0.009944563 + 3 C : 0.007453965 -0.003622404 0.000690778 + 4 C : 0.004338575 0.006652436 -0.002081192 + 5 C : -0.003415222 -0.016327480 0.004228199 + 6 C : 0.005329553 0.004102149 -0.001621156 + 7 C : -0.015462502 -0.014468836 0.004411466 + 8 O : 0.006175088 0.006592384 -0.001934828 + 9 C : -0.003828708 0.004283891 -0.001232662 + 10 H : -0.007348642 -0.005842242 0.012264919 + 11 H : -0.000440706 -0.001208753 0.000442350 + 12 H : -0.002613139 -0.001644823 0.000486032 + 13 H : -0.003092026 0.003065778 -0.000734940 + 14 H : 0.003786488 0.005121017 -0.001554400 + 15 H : 0.001079845 0.000548370 -0.000026597 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000273631 0.0000617475 -0.0000288445 + +Norm of the Cartesian gradient ... 0.0472344017 +RMS gradient ... 0.0070412889 +MAX gradient ... 0.0232825322 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.517 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 3.8%) +RI-J Coulomb gradient .... 0.138 sec ( 26.7%) +XC gradient .... 0.327 sec ( 63.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -419.998203585 Eh +Current gradient norm .... 0.047234402 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 .... 0.986164552 +Lowest eigenvalues of augmented Hessian: + -0.005748920 0.016201593 0.016202944 0.025151960 0.025774081 +Length of the computed step .... 0.168095015 +The final length of the internal step .... 0.168095015 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0205360746 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0300988554 RMS(Int)= 0.7675870146 + Iter 5: RMS(Cart)= 0.0000001895 RMS(Int)= 0.0000001458 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002955680 +Previously predicted energy change .... -0.009220640 +Actually observed energy change .... -0.011706442 +Ratio of predicted to observed change .... 1.269591105 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0117064425 0.0000050000 NO + RMS gradient 0.0044696713 0.0001000000 NO + MAX gradient 0.0280519128 0.0003000000 NO + RMS step 0.0205360746 0.0020000000 NO + MAX step 0.1286244524 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0148 Max(Angles) 7.37 + Max(Dihed) 1.89 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) 1.3653 0.001072 -0.0026 1.3627 + 2. B(C 2,C 1) 1.4006 -0.007100 0.0117 1.4122 + 3. B(C 3,C 2) 1.4039 -0.003589 0.0073 1.4111 + 4. B(C 4,C 3) 1.3956 -0.002868 0.0056 1.4012 + 5. B(C 5,C 4) 1.4026 -0.006451 0.0112 1.4138 + 6. B(C 6,C 5) 1.4759 -0.004404 0.0097 1.4856 + 7. B(O 7,C 6) 1.2285 0.009139 -0.0084 1.2201 + 8. B(C 8,C 5) 1.4043 -0.004749 0.0094 1.4137 + 9. B(C 8,C 1) 1.4022 -0.003887 0.0074 1.4096 + 10. B(H 9,O 0) 0.9685 -0.001780 -0.0009 0.9677 + 11. B(H 10,C 2) 1.1012 0.000093 0.0011 1.1023 + 12. B(H 11,C 3) 1.0984 -0.001018 0.0044 1.1028 + 13. B(H 12,C 4) 1.1005 -0.000104 0.0022 1.1027 + 14. B(H 13,C 6) 1.1221 -0.004601 0.0148 1.1369 + 15. B(H 14,C 8) 1.1014 -0.000295 0.0022 1.1035 + 16. A(C 1,O 0,H 9) 122.39 0.028052 -7.37 115.02 + 17. A(O 0,C 1,C 8) 119.26 -0.003855 0.87 120.13 + 18. A(C 2,C 1,C 8) 119.38 0.000659 -0.13 119.25 + 19. A(O 0,C 1,C 2) 121.29 0.003226 -0.78 120.51 + 20. A(C 1,C 2,C 3) 120.74 0.001050 -0.27 120.48 + 21. A(C 3,C 2,H 10) 121.82 0.000884 -0.24 121.59 + 22. A(C 1,C 2,H 10) 117.43 -0.001934 0.50 117.93 + 23. A(C 2,C 3,H 11) 118.70 -0.001003 0.33 119.03 + 24. A(C 2,C 3,C 4) 119.14 -0.004129 0.98 120.13 + 25. A(C 4,C 3,H 11) 122.16 0.005132 -1.31 120.84 + 26. A(C 5,C 4,H 12) 119.93 0.002126 -0.63 119.30 + 27. A(C 3,C 4,C 5) 121.07 0.004929 -1.18 119.89 + 28. A(C 3,C 4,H 12) 119.00 -0.007055 1.81 120.81 + 29. A(C 4,C 5,C 6) 120.33 0.001321 -0.30 120.03 + 30. A(C 4,C 5,C 8) 119.11 -0.003418 0.78 119.89 + 31. A(C 6,C 5,C 8) 120.56 0.002097 -0.48 120.08 + 32. A(C 5,C 6,O 7) 123.20 -0.005386 1.34 124.54 + 33. A(O 7,C 6,H 13) 119.55 -0.002257 0.63 120.18 + 34. A(C 5,C 6,H 13) 117.25 0.007643 -1.97 115.28 + 35. A(C 5,C 8,H 14) 119.99 -0.001665 0.43 120.42 + 36. A(C 1,C 8,C 5) 120.55 0.000909 -0.18 120.37 + 37. A(C 1,C 8,H 14) 119.46 0.000758 -0.25 119.21 + 38. D(C 2,C 1,O 0,H 9) 89.15 0.000160 -0.59 88.56 + 39. D(C 8,C 1,O 0,H 9) -93.81 0.000845 -1.89 -95.71 + 40. D(C 3,C 2,C 1,C 8) 0.06 0.000035 -0.07 -0.01 + 41. D(H 10,C 2,C 1,O 0) -2.41 0.000462 -1.09 -3.50 + 42. D(C 3,C 2,C 1,O 0) 177.09 0.000590 -1.37 175.72 + 43. D(H 10,C 2,C 1,C 8) -179.44 -0.000093 0.21 -179.24 + 44. D(C 4,C 3,C 2,C 1) 0.12 -0.000015 -0.05 0.07 + 45. D(H 11,C 3,C 2,H 10) -0.42 0.000056 -0.16 -0.58 + 46. D(H 11,C 3,C 2,C 1) -179.89 -0.000063 0.12 -179.77 + 47. D(C 4,C 3,C 2,H 10) 179.59 0.000104 -0.33 179.26 + 48. D(H 12,C 4,C 3,C 2) 179.92 -0.000051 0.14 180.06 + 49. D(H 12,C 4,C 3,H 11) -0.07 -0.000001 -0.04 -0.11 + 50. D(C 5,C 4,C 3,H 11) 179.71 0.000028 -0.07 179.64 + 51. D(C 5,C 4,C 3,C 2) -0.30 -0.000022 0.11 -0.19 + 52. D(C 6,C 5,C 4,C 3) -179.73 -0.000015 0.01 -179.72 + 53. D(C 8,C 5,C 4,H 12) -179.91 0.000024 -0.08 -179.99 + 54. D(C 8,C 5,C 4,C 3) 0.31 0.000015 -0.05 0.26 + 55. D(C 6,C 5,C 4,H 12) 0.05 -0.000006 -0.02 0.03 + 56. D(H 13,C 6,C 5,C 8) -0.09 0.000075 -0.30 -0.39 + 57. D(H 13,C 6,C 5,C 4) 179.95 0.000107 -0.37 179.58 + 58. D(O 7,C 6,C 5,C 8) 179.81 -0.000024 0.11 179.91 + 59. D(O 7,C 6,C 5,C 4) -0.16 0.000009 0.05 -0.11 + 60. D(H 14,C 8,C 5,C 6) 0.43 -0.000115 0.17 0.59 + 61. D(H 14,C 8,C 5,C 4) -179.61 -0.000145 0.23 -179.38 + 62. D(C 1,C 8,C 5,C 6) 179.91 0.000059 -0.14 179.77 + 63. D(C 1,C 8,C 5,C 4) -0.13 0.000029 -0.08 -0.20 + 64. D(H 14,C 8,C 1,C 2) 179.44 0.000116 -0.17 179.27 + 65. D(H 14,C 8,C 1,O 0) 2.34 -0.000636 1.11 3.45 + 66. D(C 5,C 8,C 1,C 2) -0.05 -0.000044 0.13 0.08 + 67. D(C 5,C 8,C 1,O 0) -177.14 -0.000797 1.42 -175.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.245 %) +Internal coordinates : 0.000 s ( 0.326 %) +B/P matrices and projection : 0.000 s ( 7.178 %) +Hessian update/contruction : 0.000 s ( 3.487 %) +Making the step : 0.000 s ( 5.791 %) +Converting the step to Cartesian: 0.000 s ( 0.836 %) +Storing new data : 0.000 s ( 0.489 %) +Checking convergence : 0.000 s ( 0.510 %) +Final printing : 0.004 s (81.138 %) +Total time : 0.005 s + +Time for energy+gradient : 4.354 s +Time for complete geometry iter : 4.950 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.317130 -1.492716 0.594918 + C -1.328016 -0.622301 0.246973 + C -1.635248 0.714116 -0.090698 + C -0.604569 1.638427 -0.363996 + C 0.735996 1.235218 -0.303699 + C 1.055784 -0.099451 0.035769 + C 2.476277 -0.528681 0.106780 + O 3.430619 0.199023 -0.113002 + C 0.021710 -1.024221 0.307923 + H -2.719599 -1.971342 -0.143517 + H -2.697148 1.008288 -0.119612 + H -0.871554 2.676969 -0.621426 + H 1.550228 1.948376 -0.514208 + H 2.641032 -1.616279 0.393958 + H 0.261621 -2.065426 0.583837 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.378741 -2.820825 1.124232 + 1 C 6.0000 0 12.011 -2.509587 -1.175978 0.466712 + 2 C 6.0000 0 12.011 -3.090171 1.349483 -0.171394 + 3 C 6.0000 0 12.011 -1.142470 3.096178 -0.687853 + 4 C 6.0000 0 12.011 1.390830 2.334224 -0.573909 + 5 C 6.0000 0 12.011 1.995142 -0.187936 0.067593 + 6 C 6.0000 0 12.011 4.679486 -0.999063 0.201785 + 7 O 8.0000 0 15.999 6.482930 0.376100 -0.213542 + 8 C 6.0000 0 12.011 0.041026 -1.935496 0.581891 + 9 H 1.0000 0 1.008 -5.139297 -3.725296 -0.271207 + 10 H 1.0000 0 1.008 -5.096872 1.905389 -0.226034 + 11 H 1.0000 0 1.008 -1.646999 5.058738 -1.174325 + 12 H 1.0000 0 1.008 2.929507 3.681897 -0.971712 + 13 H 1.0000 0 1.008 4.990826 -3.054325 0.744474 + 14 H 1.0000 0 1.008 0.494392 -3.903089 1.103291 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362730709610 0.00000000 0.00000000 + C 2 1 0 1.412239926304 120.50283690 0.00000000 + C 3 2 1 1.411149253435 120.48091539 175.74810270 + C 4 3 2 1.401187721712 120.12992406 0.07674302 + C 5 4 3 1.413805428610 119.89360440 359.80337706 + C 6 5 4 1.485625142800 120.03309607 180.28421112 + O 7 6 5 1.220092448501 124.53867463 359.88952540 + C 2 1 3 1.409615283426 120.12148479 175.72859863 + H 1 2 3 0.967651484537 115.02257605 88.56339183 + H 3 2 1 1.102273016556 117.93066739 356.52328930 + H 4 3 2 1.102779037831 119.02785666 180.23422824 + H 5 4 3 1.102670742665 120.80673085 180.05746704 + H 7 6 5 1.136875066206 115.27974109 179.58081228 + H 9 2 1 1.103537017532 119.20912263 3.47811732 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.575187835447 0.00000000 0.00000000 + C 2 1 0 2.668746696103 120.50283690 0.00000000 + C 3 2 1 2.666685623079 120.48091539 175.74810270 + C 4 3 2 2.647861056248 120.12992406 0.07674302 + C 5 4 3 2.671705066724 119.89360440 359.80337706 + C 6 5 4 2.807424657560 120.03309607 180.28421112 + O 7 6 5 2.305640585732 124.53867463 359.88952540 + C 2 1 3 2.663786839865 120.12148479 175.72859863 + H 1 2 3 1.828596298858 115.02257605 88.56339183 + H 3 2 1 2.082994126102 117.93066739 356.52328930 + H 4 3 2 2.083950367729 119.02785666 180.23422824 + H 5 4 3 2.083745719525 120.80673085 180.05746704 + H 7 6 5 2.148382523613 115.27974109 179.58081228 + H 9 2 1 2.085382741780 119.20912263 3.47811732 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2432 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6553 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 281 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 199 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.754699300382 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.883e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73642 +Total number of batches ... 1156 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9844508089677788 0.00e+00 1.28e-03 9.95e-03 1.90e-02 0.700 0.1 + 2 -419.9850973531756040 -6.47e-04 1.10e-03 7.88e-03 1.43e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9855653849121495 -4.68e-04 7.89e-04 5.56e-03 1.01e-02 0.700 0.1 + 4 -419.9858876102625231 -3.22e-04 1.94e-03 1.32e-02 7.08e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9866568157423785 -7.69e-04 1.24e-04 8.25e-04 5.93e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9866578922670328 -1.08e-06 1.65e-04 1.59e-03 2.43e-04 0.1 + 7 -419.9866532033557291 4.69e-06 1.29e-04 1.44e-03 7.10e-04 0.1 + 8 -419.9866587201739208 -5.52e-06 9.53e-05 8.61e-04 9.87e-05 0.1 + 9 -419.9866579051420672 8.15e-07 6.34e-05 5.30e-04 1.23e-04 0.1 + 10 -419.9866590097781796 -1.10e-06 1.34e-05 9.45e-05 1.70e-05 0.1 + 11 -419.9866589934380841 1.63e-08 8.67e-06 5.56e-05 3.03e-05 0.1 + 12 -419.9866590205627404 -2.71e-08 3.44e-06 2.10e-05 4.36e-06 0.1 + 13 -419.9866590164570539 4.11e-09 2.45e-06 1.39e-05 1.16e-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 : -419.98665902004956 Eh -11428.41800 eV + +Components: +Nuclear Repulsion : 395.75469930038167 Eh 10769.03286 eV +Electronic Energy : -815.74135832043123 Eh -22197.45086 eV +One Electron Energy: -1354.89890348847734 Eh -36868.67353 eV +Two Electron Energy: 539.15754516804611 Eh 14671.22267 eV + +Virial components: +Potential Energy : -835.96580973002710 Eh -22747.78616 eV +Kinetic Energy : 415.97915070997749 Eh 11319.36816 eV +Virial Ratio : 2.00963391627497 + +DFT components: +N(Alpha) : 31.999990055661 electrons +N(Beta) : 31.999990055661 electrons +N(Total) : 63.999980111321 electrons +E(X) : -54.599756346169 Eh +E(C) : -2.143400931016 Eh +E(XC) : -56.743157277186 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1057e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3940e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4467e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.9318e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1614e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9857e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015221608 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.001880628485 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000288195 -0.000250605 0.000067559 + 2 C : -0.000262507 -0.000137034 0.000044663 + 3 C : -0.000268821 0.000138049 -0.000023302 + 4 C : -0.000130238 0.000360473 -0.000090232 + 5 C : 0.000082035 0.000263709 -0.000072531 + 6 C : 0.000228630 -0.000024808 -0.000000568 + 7 C : 0.000367352 -0.000128662 0.000021787 + 8 O : 0.000345019 -0.000004972 -0.000009527 + 9 C : -0.000045929 -0.000242607 0.000069431 + 10 H : -0.000061119 -0.000052766 0.000006995 + 11 H : -0.000104767 0.000044483 -0.000005052 + 12 H : -0.000031086 0.000110376 -0.000027598 + 13 H : 0.000064227 0.000092960 -0.000026385 + 14 H : 0.000105753 -0.000041368 0.000007927 + 15 H : -0.000000352 -0.000127227 0.000036832 + +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 ... 0.0010177323 +RMS gradient ... 0.0001517146 +MAX gradient ... 0.0003673518 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.005911566 0.004444553 -0.014189886 + 2 C : -0.006984863 -0.004063510 0.005995633 + 3 C : -0.002639982 0.000186099 0.000297670 + 4 C : 0.003077048 0.004289737 -0.000919649 + 5 C : 0.001265566 -0.002537151 0.000567475 + 6 C : 0.004811831 0.000852048 0.000041742 + 7 C : -0.003222737 0.000796523 -0.000749184 + 8 O : 0.000849829 -0.000308277 0.000291337 + 9 C : -0.001760900 -0.002762905 0.000527435 + 10 H : -0.001763166 -0.001378585 0.008276042 + 11 H : -0.001252665 -0.000501364 0.000055846 + 12 H : -0.001478294 0.001063777 -0.000222800 + 13 H : -0.000196031 0.002611210 -0.000750238 + 14 H : 0.002896020 -0.001679138 0.000566044 + 15 H : 0.000486778 -0.001013018 0.000212533 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000704355 0.0000686146 -0.0000328898 + +Norm of the Cartesian gradient ... 0.0234050453 +RMS gradient ... 0.0034890182 +MAX gradient ... 0.0141898859 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.399 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.5%) +RI-J Coulomb gradient .... 0.105 sec ( 26.4%) +XC gradient .... 0.248 sec ( 62.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.001880628 Eh +Current gradient norm .... 0.023405045 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 .... 0.994449775 +Lowest eigenvalues of augmented Hessian: + -0.001435863 0.016200397 0.016240966 0.025151244 0.025543049 +Length of the computed step .... 0.105799591 +The final length of the internal step .... 0.105799591 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0129254773 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0225226095 RMS(Int)= 1.0843430497 + Iter 5: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000000304 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000725968 +Previously predicted energy change .... -0.002955680 +Actually observed energy change .... -0.003677043 +Ratio of predicted to observed change .... 1.244059860 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0036770432 0.0000050000 NO + RMS gradient 0.0023093196 0.0001000000 NO + MAX gradient 0.0128017718 0.0003000000 NO + RMS step 0.0129254773 0.0020000000 NO + MAX step 0.0798544164 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0065 Max(Angles) 4.58 + Max(Dihed) 1.88 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) 1.3627 -0.006480 0.0065 1.3692 + 2. B(C 2,C 1) 1.4122 0.002215 0.0018 1.4140 + 3. B(C 3,C 2) 1.4111 0.004429 -0.0015 1.4096 + 4. B(C 4,C 3) 1.4012 0.002780 -0.0005 1.4007 + 5. B(C 5,C 4) 1.4138 0.003123 0.0010 1.4148 + 6. B(C 6,C 5) 1.4856 0.000849 0.0024 1.4880 + 7. B(O 7,C 6) 1.2201 0.000429 -0.0025 1.2176 + 8. B(C 8,C 5) 1.4137 0.004979 -0.0013 1.4124 + 9. B(C 8,C 1) 1.4096 0.003320 -0.0006 1.4090 + 10. B(H 9,O 0) 0.9677 -0.004897 0.0045 0.9721 + 11. B(H 10,C 2) 1.1023 0.001072 -0.0009 1.1014 + 12. B(H 11,C 3) 1.1028 0.001412 -0.0002 1.1026 + 13. B(H 12,C 4) 1.1027 0.001687 -0.0013 1.1013 + 14. B(H 13,C 6) 1.1369 0.002169 0.0022 1.1391 + 15. B(H 14,C 8) 1.1035 0.001115 -0.0006 1.1029 + 16. A(C 1,O 0,H 9) 115.02 0.012802 -4.58 110.45 + 17. A(O 0,C 1,C 8) 120.12 -0.000424 0.31 120.43 + 18. A(C 2,C 1,C 8) 119.24 0.000345 -0.09 119.15 + 19. A(O 0,C 1,C 2) 120.50 0.000063 -0.25 120.26 + 20. A(C 1,C 2,C 3) 120.48 -0.000046 -0.06 120.42 + 21. A(C 3,C 2,H 10) 121.58 0.000868 -0.24 121.34 + 22. A(C 1,C 2,H 10) 117.93 -0.000823 0.30 118.23 + 23. A(C 2,C 3,H 11) 119.03 -0.001020 0.29 119.32 + 24. A(C 2,C 3,C 4) 120.13 -0.000403 0.36 120.49 + 25. A(C 4,C 3,H 11) 120.84 0.001423 -0.66 120.18 + 26. A(C 5,C 4,H 12) 119.30 0.001679 -0.52 118.78 + 27. A(C 3,C 4,C 5) 119.89 0.001096 -0.53 119.36 + 28. A(C 3,C 4,H 12) 120.81 -0.002775 1.05 121.86 + 29. A(C 4,C 5,C 6) 120.03 0.000103 -0.09 119.94 + 30. A(C 4,C 5,C 8) 119.89 -0.001188 0.40 120.29 + 31. A(C 6,C 5,C 8) 120.08 0.001085 -0.32 119.76 + 32. A(C 5,C 6,O 7) 124.54 -0.000611 0.51 125.05 + 33. A(O 7,C 6,H 13) 120.18 -0.002493 0.65 120.83 + 34. A(C 5,C 6,H 13) 115.28 0.003102 -1.16 114.12 + 35. A(C 5,C 8,H 14) 120.42 -0.000362 0.20 120.62 + 36. A(C 1,C 8,C 5) 120.37 0.000196 -0.09 120.28 + 37. A(C 1,C 8,H 14) 119.21 0.000166 -0.11 119.10 + 38. D(C 2,C 1,O 0,H 9) 88.56 0.000669 -1.88 86.68 + 39. D(C 8,C 1,O 0,H 9) -95.71 0.000430 -1.63 -97.34 + 40. D(C 3,C 2,C 1,C 8) -0.02 -0.000029 0.07 0.05 + 41. D(H 10,C 2,C 1,O 0) -3.48 -0.000267 0.33 -3.15 + 42. D(C 3,C 2,C 1,O 0) 175.75 -0.000298 0.35 176.10 + 43. D(H 10,C 2,C 1,C 8) -179.24 0.000002 0.05 -179.20 + 44. D(C 4,C 3,C 2,C 1) 0.08 0.000051 -0.12 -0.04 + 45. D(H 11,C 3,C 2,H 10) -0.57 -0.000040 0.03 -0.54 + 46. D(H 11,C 3,C 2,C 1) -179.77 0.000006 -0.00 -179.77 + 47. D(C 4,C 3,C 2,H 10) 179.27 0.000005 -0.09 179.18 + 48. D(H 12,C 4,C 3,C 2) -179.94 -0.000065 0.15 -179.79 + 49. D(H 12,C 4,C 3,H 11) -0.10 -0.000023 0.03 -0.07 + 50. D(C 5,C 4,C 3,H 11) 179.64 -0.000015 -0.00 179.64 + 51. D(C 5,C 4,C 3,C 2) -0.20 -0.000057 0.12 -0.08 + 52. D(C 6,C 5,C 4,C 3) -179.72 0.000016 -0.01 -179.72 + 53. D(C 8,C 5,C 4,H 12) -179.99 0.000031 -0.10 -180.09 + 54. D(C 8,C 5,C 4,C 3) 0.26 0.000034 -0.06 0.19 + 55. D(C 6,C 5,C 4,H 12) 0.03 0.000013 -0.04 -0.01 + 56. D(H 13,C 6,C 5,C 8) -0.39 -0.000195 0.84 0.44 + 57. D(H 13,C 6,C 5,C 4) 179.58 -0.000178 0.78 180.36 + 58. D(O 7,C 6,C 5,C 8) 179.92 0.000204 -0.93 178.99 + 59. D(O 7,C 6,C 5,C 4) -0.11 0.000221 -0.98 -1.10 + 60. D(H 14,C 8,C 5,C 6) 0.60 0.000050 -0.08 0.53 + 61. D(H 14,C 8,C 5,C 4) -179.37 0.000032 -0.02 -179.39 + 62. D(C 1,C 8,C 5,C 6) 179.77 0.000008 -0.05 179.73 + 63. D(C 1,C 8,C 5,C 4) -0.20 -0.000010 0.01 -0.19 + 64. D(H 14,C 8,C 1,C 2) 179.26 -0.000037 0.02 179.28 + 65. D(H 14,C 8,C 1,O 0) 3.48 0.000211 -0.21 3.26 + 66. D(C 5,C 8,C 1,C 2) 0.08 0.000010 -0.02 0.06 + 67. D(C 5,C 8,C 1,O 0) -175.70 0.000257 -0.25 -175.95 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.674 %) +Internal coordinates : 0.000 s ( 0.771 %) +B/P matrices and projection : 0.000 s (17.582 %) +Hessian update/contruction : 0.000 s ( 7.466 %) +Making the step : 0.000 s (13.632 %) +Converting the step to Cartesian: 0.000 s ( 1.830 %) +Storing new data : 0.000 s ( 1.060 %) +Checking convergence : 0.000 s ( 1.156 %) +Final printing : 0.001 s (55.780 %) +Total time : 0.002 s + +Time for energy+gradient : 4.260 s +Time for complete geometry iter : 4.856 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.319600 -1.503233 0.607913 + C -1.325181 -0.629236 0.258598 + C -1.638058 0.706360 -0.084541 + C -0.611206 1.630508 -0.364756 + C 0.732499 1.239363 -0.306308 + C 1.052352 -0.094852 0.039001 + C 2.475705 -0.522611 0.110985 + O 3.433213 0.191120 -0.126520 + C 0.025996 -1.024169 0.317961 + H -2.692729 -1.926993 -0.183414 + H -2.698551 1.002176 -0.113259 + H -0.875548 2.668401 -0.626622 + H 1.552602 1.943478 -0.517467 + H 2.619024 -1.617376 0.391052 + H 0.269483 -2.062936 0.597377 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.383408 -2.840698 1.148790 + 1 C 6.0000 0 12.011 -2.504229 -1.189085 0.488679 + 2 C 6.0000 0 12.011 -3.095481 1.334828 -0.159759 + 3 C 6.0000 0 12.011 -1.155012 3.081215 -0.689288 + 4 C 6.0000 0 12.011 1.384223 2.342056 -0.578839 + 5 C 6.0000 0 12.011 1.988658 -0.179244 0.073702 + 6 C 6.0000 0 12.011 4.678404 -0.987592 0.209730 + 7 O 8.0000 0 15.999 6.487832 0.361164 -0.239089 + 8 C 6.0000 0 12.011 0.049125 -1.935399 0.600860 + 9 H 1.0000 0 1.008 -5.088520 -3.641490 -0.346602 + 10 H 1.0000 0 1.008 -5.099522 1.893839 -0.214029 + 11 H 1.0000 0 1.008 -1.654545 5.042547 -1.184144 + 12 H 1.0000 0 1.008 2.933992 3.672642 -0.977870 + 13 H 1.0000 0 1.008 4.949238 -3.056398 0.738980 + 14 H 1.0000 0 1.008 0.509249 -3.898384 1.128880 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.369218420758 0.00000000 0.00000000 + C 2 1 0 1.414020918638 120.27335464 0.00000000 + C 3 2 1 1.409607826319 120.41766035 176.08796974 + C 4 3 2 1.400698308452 120.49427521 359.95230699 + C 5 4 3 1.414804642636 119.36721530 359.92263845 + C 6 5 4 1.487982626886 119.94471896 180.27831724 + O 7 6 5 1.217637842845 125.04826839 358.90648754 + C 2 1 3 1.408962178372 120.45166901 175.98169728 + H 1 2 3 0.972109937430 110.44725445 86.68153855 + H 3 2 1 1.101352706812 118.23459610 356.83953446 + H 4 3 2 1.102574779178 119.32148173 180.23360803 + H 5 4 3 1.101333092953 121.85778209 180.21395841 + H 7 6 5 1.139073532304 114.11339707 180.36007466 + H 9 2 1 1.102903160377 119.10354024 3.25312676 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.587447832752 0.00000000 0.00000000 + C 2 1 0 2.672112283862 120.27335464 0.00000000 + C 3 2 1 2.663772747975 120.41766035 176.08796974 + C 4 3 2 2.646936199221 120.49427521 359.95230699 + C 5 4 3 2.673593307583 119.36721530 359.92263845 + C 6 5 4 2.811879656848 119.94471896 180.27831724 + O 7 6 5 2.301002053276 125.04826839 358.90648754 + C 2 1 3 2.662552650177 120.45166901 175.98169728 + H 1 2 3 1.837021553806 110.44725445 86.68153855 + H 3 2 1 2.081254992728 118.23459610 356.83953446 + H 4 3 2 2.083564374816 119.32148173 180.23360803 + H 5 4 3 2.081217927906 121.85778209 180.21395841 + H 7 6 5 2.152537022452 114.11339707 180.36007466 + H 9 2 1 2.084184925349 119.10354024 3.25312676 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2432 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6555 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 281 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 199 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.664528903821 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.888e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73650 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +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: 19.9 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: 9.3 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 -419.9863462327708135 0.00e+00 6.54e-04 6.51e-03 1.43e-02 0.700 0.1 + 2 -419.9866860492904266 -3.40e-04 5.82e-04 5.78e-03 1.03e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9869383707008978 -2.52e-04 4.43e-04 4.27e-03 7.39e-03 0.700 0.1 + 4 -419.9871143493251680 -1.76e-04 1.09e-03 1.02e-02 5.17e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9875270389954380 -4.13e-04 7.16e-05 6.72e-04 5.29e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9875268898543368 1.49e-07 1.86e-04 2.32e-03 2.66e-04 0.1 + 7 -419.9875204054960136 6.48e-06 1.46e-04 1.89e-03 8.74e-04 0.1 + 8 -419.9875276849541592 -7.28e-06 2.47e-05 2.04e-04 2.53e-05 0.1 + 9 -419.9875276193742479 6.56e-08 1.54e-05 1.49e-04 5.33e-05 0.1 + 10 -419.9875277041998629 -8.48e-08 8.87e-06 5.79e-05 1.05e-05 0.1 + 11 -419.9875276946877989 9.51e-09 6.04e-06 4.16e-05 1.99e-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 : -419.98752770806271 Eh -11428.44164 eV + +Components: +Nuclear Repulsion : 395.66452890382146 Eh 10766.57919 eV +Electronic Energy : -815.65205661188418 Eh -22195.02083 eV +One Electron Energy: -1354.68262845154504 Eh -36862.78839 eV +Two Electron Energy: 539.03057183966087 Eh 14667.76755 eV + +Virial components: +Potential Energy : -835.97411274870012 Eh -22748.01209 eV +Kinetic Energy : 415.98658504063741 Eh 11319.57045 eV +Virial Ratio : 2.00961796079803 + +DFT components: +N(Alpha) : 31.999989476813 electrons +N(Beta) : 31.999989476813 electrons +N(Total) : 63.999978953626 electrons +E(X) : -54.597815611402 Eh +E(C) : -2.143296059563 Eh +E(XC) : -56.741111670965 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.5121e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1564e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0443e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.2878e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9913e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0167e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015229371 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.002757078748 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000288096 -0.000251274 0.000062369 + 2 C : -0.000263091 -0.000138400 0.000046299 + 3 C : -0.000269518 0.000136374 -0.000022843 + 4 C : -0.000130513 0.000359433 -0.000090926 + 5 C : 0.000081068 0.000265771 -0.000073548 + 6 C : 0.000227535 -0.000023064 -0.000000354 + 7 C : 0.000367338 -0.000127403 0.000022003 + 8 O : 0.000345431 -0.000005727 -0.000011635 + 9 C : -0.000044127 -0.000242501 0.000071537 + 10 H : -0.000060535 -0.000051637 0.000011255 + 11 H : -0.000104993 0.000044543 -0.000004824 + 12 H : -0.000031267 0.000110260 -0.000028060 + 13 H : 0.000064389 0.000092698 -0.000026709 + 14 H : 0.000106001 -0.000041879 0.000007693 + 15 H : 0.000000378 -0.000127193 0.000037743 + +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 ... 0.0010179611 +RMS gradient ... 0.0001517487 +MAX gradient ... 0.0003673377 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002848141 0.004790167 -0.004399331 + 2 C : -0.005702650 -0.007115939 0.002688791 + 3 C : -0.003572918 0.001923960 0.000015978 + 4 C : 0.001439763 0.001033501 -0.000006931 + 5 C : 0.002007543 0.002252094 -0.000716611 + 6 C : 0.001648154 -0.001028903 -0.000448507 + 7 C : 0.001382252 0.005383410 0.001423697 + 8 O : -0.000835344 -0.002181674 -0.000418680 + 9 C : 0.000136244 -0.002665077 0.000226186 + 10 H : 0.000369883 -0.000653032 0.002472256 + 11 H : -0.000616091 -0.000268038 -0.000099462 + 12 H : -0.000417930 0.000972037 -0.000224460 + 13 H : 0.000199044 0.001098120 -0.000312988 + 14 H : 0.001050439 -0.002857479 -0.000260439 + 15 H : 0.000063468 -0.000683149 0.000060501 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000569528 0.0000434749 -0.0000266204 + +Norm of the Cartesian gradient ... 0.0154655522 +RMS gradient ... 0.0023054684 +MAX gradient ... 0.0071159386 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.422 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.4%) +RI-J Coulomb gradient .... 0.113 sec ( 26.9%) +XC gradient .... 0.261 sec ( 61.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.002757079 Eh +Current gradient norm .... 0.015465552 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 .... 0.987529676 +Lowest eigenvalues of augmented Hessian: + -0.000732113 0.016199373 0.017698641 0.023673612 0.025160997 +Length of the computed step .... 0.159421000 +The final length of the internal step .... 0.159421000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0194763750 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0254011744 RMS(Int)= 1.0748593703 + Iter 5: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000177 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000375360 +Previously predicted energy change .... -0.000725968 +Actually observed energy change .... -0.000876450 +Ratio of predicted to observed change .... 1.207285727 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008764503 0.0000050000 NO + RMS gradient 0.0014736202 0.0001000000 NO + MAX gradient 0.0054703991 0.0003000000 NO + RMS step 0.0194763750 0.0020000000 NO + MAX step 0.0654148367 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0084 Max(Angles) 2.73 + Max(Dihed) 3.75 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) 1.3692 -0.005470 0.0084 1.3777 + 2. B(C 2,C 1) 1.4140 0.003593 -0.0020 1.4120 + 3. B(C 3,C 2) 1.4096 0.003646 -0.0035 1.4061 + 4. B(C 4,C 3) 1.4007 0.002203 -0.0018 1.3989 + 5. B(C 5,C 4) 1.4148 0.003564 -0.0022 1.4126 + 6. B(C 6,C 5) 1.4880 0.001465 -0.0002 1.4878 + 7. B(O 7,C 6) 1.2176 -0.001854 -0.0001 1.2176 + 8. B(C 8,C 5) 1.4124 0.004324 -0.0039 1.4085 + 9. B(C 8,C 1) 1.4090 0.003390 -0.0031 1.4059 + 10. B(H 9,O 0) 0.9721 -0.001867 0.0033 0.9754 + 11. B(H 10,C 2) 1.1014 0.000524 -0.0009 1.1004 + 12. B(H 11,C 3) 1.1026 0.001068 -0.0012 1.1013 + 13. B(H 12,C 4) 1.1013 0.000910 -0.0015 1.0998 + 14. B(H 13,C 6) 1.1391 0.002814 -0.0025 1.1366 + 15. B(H 14,C 8) 1.1029 0.000673 -0.0010 1.1019 + 16. A(C 1,O 0,H 9) 110.45 0.002805 -2.73 107.72 + 17. A(O 0,C 1,C 8) 120.45 0.001109 0.00 120.46 + 18. A(C 2,C 1,C 8) 119.15 -0.000304 0.01 119.16 + 19. A(O 0,C 1,C 2) 120.27 -0.000823 0.01 120.28 + 20. A(C 1,C 2,C 3) 120.42 -0.000246 0.01 120.42 + 21. A(C 3,C 2,H 10) 121.34 0.000526 -0.21 121.13 + 22. A(C 1,C 2,H 10) 118.23 -0.000280 0.20 118.44 + 23. A(C 2,C 3,H 11) 119.32 -0.000645 0.24 119.56 + 24. A(C 2,C 3,C 4) 120.49 0.000941 0.05 120.54 + 25. A(C 4,C 3,H 11) 120.18 -0.000296 -0.29 119.89 + 26. A(C 5,C 4,H 12) 118.77 0.001017 -0.44 118.34 + 27. A(C 3,C 4,C 5) 119.37 -0.000541 -0.17 119.19 + 28. A(C 3,C 4,H 12) 121.86 -0.000477 0.61 122.47 + 29. A(C 4,C 5,C 6) 119.94 -0.000433 0.03 119.97 + 30. A(C 4,C 5,C 8) 120.29 0.000104 0.18 120.47 + 31. A(C 6,C 5,C 8) 119.76 0.000329 -0.20 119.56 + 32. A(C 5,C 6,O 7) 125.05 0.001099 0.09 125.14 + 33. A(O 7,C 6,H 13) 120.82 -0.001353 0.51 121.33 + 34. A(C 5,C 6,H 13) 114.11 0.000213 -0.62 113.50 + 35. A(C 5,C 8,H 14) 120.62 0.000062 0.10 120.72 + 36. A(C 1,C 8,C 5) 120.27 0.000046 -0.07 120.21 + 37. A(C 1,C 8,H 14) 119.10 -0.000109 -0.03 119.07 + 38. D(C 2,C 1,O 0,H 9) 86.68 0.000947 -3.19 83.49 + 39. D(C 8,C 1,O 0,H 9) -97.34 0.000634 -2.62 -99.96 + 40. D(C 3,C 2,C 1,C 8) 0.05 -0.000092 0.24 0.30 + 41. D(H 10,C 2,C 1,O 0) -3.16 -0.000299 0.72 -2.44 + 42. D(C 3,C 2,C 1,O 0) 176.09 -0.000345 0.83 176.91 + 43. D(H 10,C 2,C 1,C 8) -179.19 -0.000047 0.14 -179.05 + 44. D(C 4,C 3,C 2,C 1) -0.05 0.000066 -0.18 -0.22 + 45. D(H 11,C 3,C 2,H 10) -0.54 -0.000009 0.01 -0.53 + 46. D(H 11,C 3,C 2,C 1) -179.77 0.000044 -0.10 -179.87 + 47. D(C 4,C 3,C 2,H 10) 179.18 0.000013 -0.07 179.11 + 48. D(H 12,C 4,C 3,C 2) -179.79 -0.000006 0.05 -179.74 + 49. D(H 12,C 4,C 3,H 11) -0.07 0.000015 -0.02 -0.09 + 50. D(C 5,C 4,C 3,H 11) 179.64 -0.000008 0.00 179.64 + 51. D(C 5,C 4,C 3,C 2) -0.08 -0.000030 0.08 -0.00 + 52. D(C 6,C 5,C 4,C 3) -179.72 0.000067 -0.14 -179.86 + 53. D(C 8,C 5,C 4,H 12) 179.91 -0.000007 -0.02 179.90 + 54. D(C 8,C 5,C 4,C 3) 0.20 0.000020 -0.05 0.15 + 55. D(C 6,C 5,C 4,H 12) -0.00 0.000040 -0.11 -0.12 + 56. D(H 13,C 6,C 5,C 8) 0.44 0.000934 -3.65 -3.21 + 57. D(H 13,C 6,C 5,C 4) -179.64 0.000887 -3.55 -183.19 + 58. D(O 7,C 6,C 5,C 8) 178.99 -0.000929 3.65 182.64 + 59. D(O 7,C 6,C 5,C 4) -1.09 -0.000976 3.75 2.65 + 60. D(H 14,C 8,C 5,C 6) 0.52 0.000010 0.01 0.54 + 61. D(H 14,C 8,C 5,C 4) -179.39 0.000057 -0.08 -179.48 + 62. D(C 1,C 8,C 5,C 6) 179.73 -0.000095 0.21 179.94 + 63. D(C 1,C 8,C 5,C 4) -0.19 -0.000048 0.12 -0.07 + 64. D(H 14,C 8,C 1,C 2) 179.28 -0.000020 -0.01 179.26 + 65. D(H 14,C 8,C 1,O 0) 3.25 0.000312 -0.58 2.68 + 66. D(C 5,C 8,C 1,C 2) 0.06 0.000082 -0.21 -0.15 + 67. D(C 5,C 8,C 1,O 0) -175.96 0.000414 -0.78 -176.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.601 %) +Internal coordinates : 0.000 s ( 2.954 %) +B/P matrices and projection : 0.001 s (18.670 %) +Hessian update/contruction : 0.000 s ( 5.727 %) +Making the step : 0.000 s (10.755 %) +Converting the step to Cartesian: 0.000 s ( 1.240 %) +Storing new data : 0.000 s ( 0.676 %) +Checking convergence : 0.000 s ( 0.789 %) +Final printing : 0.003 s (57.565 %) +Total time : 0.004 s + +Time for energy+gradient : 4.126 s +Time for complete geometry iter : 4.700 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.315560 -1.517909 0.613939 + C -1.318129 -0.633281 0.266766 + C -1.635288 0.700184 -0.072396 + C -0.614943 1.622619 -0.364118 + C 0.728397 1.234874 -0.318198 + C 1.049752 -0.097126 0.025389 + C 2.472836 -0.527377 0.082411 + O 3.431436 0.199862 -0.103743 + C 0.031042 -1.025523 0.315328 + H -2.692044 -1.879218 -0.210181 + H -2.694379 0.998378 -0.091370 + H -0.878276 2.659734 -0.624830 + H 1.551568 1.930874 -0.536176 + H 2.606228 -1.602808 0.425105 + H 0.277361 -2.063283 0.592073 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.375775 -2.868433 1.160177 + 1 C 6.0000 0 12.011 -2.490903 -1.196727 0.504114 + 2 C 6.0000 0 12.011 -3.090246 1.323156 -0.136809 + 3 C 6.0000 0 12.011 -1.162073 3.066305 -0.688083 + 4 C 6.0000 0 12.011 1.376471 2.333573 -0.601306 + 5 C 6.0000 0 12.011 1.983744 -0.183542 0.047979 + 6 C 6.0000 0 12.011 4.672983 -0.996598 0.155735 + 7 O 8.0000 0 15.999 6.484474 0.377684 -0.196045 + 8 C 6.0000 0 12.011 0.058660 -1.937957 0.595883 + 9 H 1.0000 0 1.008 -5.087225 -3.551207 -0.397185 + 10 H 1.0000 0 1.008 -5.091638 1.886661 -0.172664 + 11 H 1.0000 0 1.008 -1.659701 5.026169 -1.180757 + 12 H 1.0000 0 1.008 2.932038 3.648823 -1.013227 + 13 H 1.0000 0 1.008 4.925057 -3.028868 0.803333 + 14 H 1.0000 0 1.008 0.524137 -3.899040 1.118856 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.377666886547 0.00000000 0.00000000 + C 2 1 0 1.412001729445 120.28580532 0.00000000 + C 3 2 1 1.406090921484 120.42285702 176.90412437 + C 4 3 2 1.398934514671 120.54267445 359.77380277 + C 5 4 3 1.412637294230 119.19471652 0.00000000 + C 6 5 4 1.487795738308 119.97301317 180.13494429 + O 7 6 5 1.217555673536 125.06332561 2.65455647 + C 2 1 3 1.405871331308 120.46036696 176.56041311 + H 1 2 3 0.975427012759 107.72073885 83.48501619 + H 3 2 1 1.100433190004 118.43920323 357.55337079 + H 4 3 2 1.101327525526 119.56314208 180.13323059 + H 5 4 3 1.099791277366 122.46744302 180.26450160 + H 7 6 5 1.136566862374 113.41862612 176.80981061 + H 9 2 1 1.101911081338 119.07526677 2.66712066 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.603413119346 0.00000000 0.00000000 + C 2 1 0 2.668296569274 120.28580532 0.00000000 + C 3 2 1 2.657126760997 120.42285702 176.90412437 + C 4 3 2 2.643603112018 120.54267445 359.77380277 + C 5 4 3 2.669497612659 119.19471652 0.00000000 + C 6 5 4 2.811526488618 119.97301317 180.13494429 + O 7 6 5 2.300846775785 125.06332561 2.65455647 + C 2 1 3 2.656711795704 120.46036696 176.56041311 + H 1 2 3 1.843289917744 107.72073885 83.48501619 + H 3 2 1 2.079517357785 118.43920323 357.55337079 + H 4 3 2 2.081207406994 119.56314208 180.13323059 + H 5 4 3 2.078304318698 122.46744302 180.26450160 + H 7 6 5 2.147800102776 113.41862612 176.80981061 + H 9 2 1 2.082310167661 119.07526677 2.66712066 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2436 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6562 + la=0 lb=0: 721 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 318 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.012799248809 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.835e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73661 +Total number of batches ... 1156 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4911 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9850917154403760 0.00e+00 8.18e-04 8.15e-03 1.74e-02 0.700 0.1 + 2 -419.9857400383001504 -6.48e-04 7.42e-04 7.26e-03 1.35e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9862349522214799 -4.95e-04 5.62e-04 5.30e-03 9.78e-03 0.700 0.1 + 4 -419.9865838327151550 -3.49e-04 1.39e-03 1.26e-02 7.01e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9873994918028757 -8.16e-04 6.57e-05 3.63e-04 2.72e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9874008891473522 -1.40e-06 1.17e-04 5.11e-04 2.06e-04 0.1 + 7 -419.9874014444045542 -5.55e-07 6.09e-05 4.80e-04 1.23e-04 0.1 + 8 -419.9874015602753161 -1.16e-07 5.06e-05 3.95e-04 1.01e-04 0.1 + 9 -419.9874017278492602 -1.68e-07 3.70e-05 2.55e-04 7.33e-05 0.1 + 10 -419.9874016763837972 5.15e-08 2.95e-05 1.41e-04 6.23e-05 0.1 + 11 -419.9874018240744817 -1.48e-07 7.81e-06 6.93e-05 1.14e-05 0.1 + 12 -419.9874018211228304 2.95e-09 4.95e-06 4.86e-05 2.30e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.98740182928191 Eh -11428.43821 eV + +Components: +Nuclear Repulsion : 396.01279924880885 Eh 10776.05611 eV +Electronic Energy : -816.00020107809075 Eh -22204.49433 eV +One Electron Energy: -1355.35432031002756 Eh -36881.06605 eV +Two Electron Energy: 539.35411923193681 Eh 14676.57173 eV + +Virial components: +Potential Energy : -836.01120090901486 Eh -22749.02131 eV +Kinetic Energy : 416.02379907973301 Eh 11320.58310 eV +Virial Ratio : 2.00952734617182 + +DFT components: +N(Alpha) : 31.999983424037 electrons +N(Beta) : 31.999983424037 electrons +N(Total) : 63.999966848075 electrons +E(X) : -54.604030473083 Eh +E(C) : -2.143767884486 Eh +E(XC) : -56.747798357569 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.9517e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8585e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9527e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7220e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2992e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8171e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015252826 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.002654655769 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000288447 -0.000251608 0.000059150 + 2 C : -0.000262868 -0.000138270 0.000048243 + 3 C : -0.000269404 0.000135673 -0.000020101 + 4 C : -0.000131479 0.000358664 -0.000090146 + 5 C : 0.000079623 0.000264908 -0.000076407 + 6 C : 0.000226139 -0.000022578 -0.000003112 + 7 C : 0.000367699 -0.000127597 0.000017950 + 8 O : 0.000346245 -0.000003732 -0.000007893 + 9 C : -0.000042608 -0.000241960 0.000070470 + 10 H : -0.000060299 -0.000051561 0.000014438 + 11 H : -0.000105185 0.000044898 -0.000003567 + 12 H : -0.000031591 0.000110496 -0.000027945 + 13 H : 0.000064876 0.000092177 -0.000027580 + 14 H : 0.000106487 -0.000041991 0.000008929 + 15 H : 0.000000815 -0.000127520 0.000037570 + +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 ... 0.0010173531 +RMS gradient ... 0.0001516580 +MAX gradient ... 0.0003676988 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001119094 0.002696754 0.002165938 + 2 C : -0.001592846 -0.004929298 -0.000477941 + 3 C : -0.001493651 0.002239783 0.000132947 + 4 C : -0.000157797 -0.001545223 0.000407072 + 5 C : 0.001290836 0.003119717 -0.000664958 + 6 C : -0.000979203 -0.000607696 0.003707633 + 7 C : 0.002267555 0.000601788 -0.011968055 + 8 O : -0.001085812 -0.000498004 0.004319035 + 9 C : 0.001235644 -0.000368028 -0.000286067 + 10 H : 0.001745739 -0.000352711 -0.001319656 + 11 H : 0.000084577 -0.000142973 -0.000110140 + 12 H : 0.000317708 0.000251898 -0.000107334 + 13 H : 0.000058973 -0.000239258 0.000074358 + 14 H : -0.000436513 -0.000201709 0.004064307 + 15 H : -0.000136116 -0.000025040 0.000062860 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000682767 -0.0000073578 -0.0000101817 + +Norm of the Cartesian gradient ... 0.0164186123 +RMS gradient ... 0.0024475422 +MAX gradient ... 0.0119680554 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.453 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.4%) +RI-J Coulomb gradient .... 0.145 sec ( 32.1%) +XC gradient .... 0.255 sec ( 56.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.002654656 Eh +Current gradient norm .... 0.016418612 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 .... 0.992499706 +Lowest eigenvalues of augmented Hessian: + -0.000991594 0.016201021 0.017517879 0.025142903 0.028502090 +Length of the computed step .... 0.123170836 +The final length of the internal step .... 0.123170836 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0150477126 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0167917737 RMS(Int)= 0.7612724426 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000503319 +Previously predicted energy change .... -0.000375360 +Actually observed energy change .... 0.000102423 +Ratio of predicted to observed change .... 0.272866262 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0001024230 0.0000050000 NO + RMS gradient 0.0012256636 0.0001000000 NO + MAX gradient 0.0038972591 0.0003000000 NO + RMS step 0.0150477126 0.0020000000 NO + MAX step 0.0536263879 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0037 Max(Angles) 0.20 + Max(Dihed) 3.07 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) 1.3777 -0.001746 0.0037 1.3814 + 2. B(C 2,C 1) 1.4120 0.002110 -0.0027 1.4093 + 3. B(C 3,C 2) 1.4061 0.000642 -0.0020 1.4041 + 4. B(C 4,C 3) 1.3989 0.000310 -0.0011 1.3979 + 5. B(C 5,C 4) 1.4126 0.001407 -0.0022 1.4104 + 6. B(C 6,C 5) 1.4878 0.000604 -0.0012 1.4865 + 7. B(O 7,C 6) 1.2176 -0.001812 0.0012 1.2188 + 8. B(C 8,C 5) 1.4085 0.000898 -0.0024 1.4061 + 9. B(C 8,C 1) 1.4059 0.001298 -0.0022 1.4036 + 10. B(H 9,O 0) 0.9754 0.000573 0.0004 0.9758 + 11. B(H 10,C 2) 1.1004 -0.000118 -0.0002 1.1002 + 12. B(H 11,C 3) 1.1013 0.000187 -0.0009 1.1004 + 13. B(H 12,C 4) 1.0998 -0.000122 -0.0005 1.0993 + 14. B(H 13,C 6) 1.1366 0.001365 -0.0033 1.1333 + 15. B(H 14,C 8) 1.1019 0.000009 -0.0004 1.1015 + 16. A(C 1,O 0,H 9) 107.72 -0.002990 0.06 107.78 + 17. A(O 0,C 1,C 8) 120.46 0.001625 -0.20 120.26 + 18. A(C 2,C 1,C 8) 119.17 -0.000701 0.07 119.24 + 19. A(O 0,C 1,C 2) 120.29 -0.000933 0.14 120.43 + 20. A(C 1,C 2,C 3) 120.42 -0.000129 0.03 120.46 + 21. A(C 3,C 2,H 10) 121.13 0.000149 -0.06 121.08 + 22. A(C 1,C 2,H 10) 118.44 -0.000021 0.03 118.47 + 23. A(C 2,C 3,H 11) 119.56 -0.000167 0.06 119.62 + 24. A(C 2,C 3,C 4) 120.54 0.001113 -0.16 120.38 + 25. A(C 4,C 3,H 11) 119.89 -0.000946 0.10 120.00 + 26. A(C 5,C 4,H 12) 118.34 0.000310 -0.11 118.22 + 27. A(C 3,C 4,C 5) 119.19 -0.001089 0.14 119.34 + 28. A(C 3,C 4,H 12) 122.47 0.000780 -0.03 122.44 + 29. A(C 4,C 5,C 6) 119.97 -0.000495 0.08 120.05 + 30. A(C 4,C 5,C 8) 120.47 0.000718 -0.07 120.40 + 31. A(C 6,C 5,C 8) 119.56 -0.000224 -0.01 119.55 + 32. A(C 5,C 6,O 7) 125.06 0.000940 -0.19 124.87 + 33. A(O 7,C 6,H 13) 121.26 0.000063 0.07 121.33 + 34. A(C 5,C 6,H 13) 113.42 -0.001682 0.10 113.52 + 35. A(C 5,C 8,H 14) 120.72 0.000104 -0.01 120.70 + 36. A(C 1,C 8,C 5) 120.20 0.000089 -0.02 120.19 + 37. A(C 1,C 8,H 14) 119.08 -0.000192 0.03 119.11 + 38. D(C 2,C 1,O 0,H 9) 83.49 0.001329 -2.58 80.90 + 39. D(C 8,C 1,O 0,H 9) -99.95 0.001128 -2.21 -102.16 + 40. D(C 3,C 2,C 1,C 8) 0.30 -0.000052 0.16 0.46 + 41. D(H 10,C 2,C 1,O 0) -2.45 -0.000162 0.47 -1.97 + 42. D(C 3,C 2,C 1,O 0) 176.90 -0.000170 0.53 177.44 + 43. D(H 10,C 2,C 1,C 8) -179.05 -0.000044 0.10 -178.95 + 44. D(C 4,C 3,C 2,C 1) -0.23 0.000051 -0.10 -0.33 + 45. D(H 11,C 3,C 2,H 10) -0.53 0.000000 -0.00 -0.54 + 46. D(H 11,C 3,C 2,C 1) -179.87 0.000010 -0.07 -179.93 + 47. D(C 4,C 3,C 2,H 10) 179.11 0.000042 -0.04 179.07 + 48. D(H 12,C 4,C 3,C 2) -179.74 -0.000079 0.04 -179.69 + 49. D(H 12,C 4,C 3,H 11) -0.10 -0.000035 0.00 -0.09 + 50. D(C 5,C 4,C 3,H 11) 179.64 0.000089 -0.07 179.57 + 51. D(C 5,C 4,C 3,C 2) -0.00 0.000045 -0.03 -0.03 + 52. D(C 6,C 5,C 4,C 3) -179.87 -0.000247 0.13 -179.73 + 53. D(C 8,C 5,C 4,H 12) 179.90 -0.000021 0.03 179.93 + 54. D(C 8,C 5,C 4,C 3) 0.15 -0.000141 0.10 0.26 + 55. D(C 6,C 5,C 4,H 12) -0.12 -0.000127 0.06 -0.06 + 56. D(H 13,C 6,C 5,C 8) -3.21 -0.003770 2.99 -0.22 + 57. D(H 13,C 6,C 5,C 4) 176.81 -0.003666 2.96 179.77 + 58. D(O 7,C 6,C 5,C 8) -177.36 0.003793 -3.04 -180.41 + 59. D(O 7,C 6,C 5,C 4) 2.65 0.003897 -3.07 -0.42 + 60. D(H 14,C 8,C 5,C 6) 0.54 0.000199 -0.13 0.41 + 61. D(H 14,C 8,C 5,C 4) -179.48 0.000094 -0.10 -179.58 + 62. D(C 1,C 8,C 5,C 6) 179.94 0.000249 -0.07 179.87 + 63. D(C 1,C 8,C 5,C 4) -0.08 0.000144 -0.04 -0.12 + 64. D(H 14,C 8,C 1,C 2) 179.27 0.000004 -0.03 179.23 + 65. D(H 14,C 8,C 1,O 0) 2.67 0.000211 -0.40 2.26 + 66. D(C 5,C 8,C 1,C 2) -0.15 -0.000047 -0.09 -0.24 + 67. D(C 5,C 8,C 1,O 0) -176.75 0.000161 -0.46 -177.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.110 %) +Internal coordinates : 0.000 s ( 1.457 %) +B/P matrices and projection : 0.001 s (27.706 %) +Hessian update/contruction : 0.000 s ( 3.538 %) +Making the step : 0.000 s ( 7.169 %) +Converting the step to Cartesian: 0.000 s ( 0.809 %) +Storing new data : 0.000 s ( 0.509 %) +Checking convergence : 0.000 s ( 0.578 %) +Final printing : 0.002 s (57.123 %) +Total time : 0.004 s + +Time for energy+gradient : 4.193 s +Time for complete geometry iter : 4.782 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.311404 -1.526651 0.607317 + C -1.313782 -0.632878 0.269349 + C -1.632531 0.696318 -0.073937 + C -0.615515 1.619565 -0.365311 + C 0.726790 1.233102 -0.311734 + C 1.050225 -0.094199 0.038781 + C 2.472669 -0.520713 0.106369 + O 3.428991 0.197118 -0.129303 + C 0.033634 -1.021986 0.326460 + H -2.705296 -1.860616 -0.220646 + H -2.691963 0.992131 -0.097742 + H -0.879941 2.654296 -0.630638 + H 1.549852 1.928905 -0.528317 + H 2.607543 -1.606436 0.401954 + H 0.280729 -2.057958 0.607397 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.367921 -2.884952 1.147662 + 1 C 6.0000 0 12.011 -2.482689 -1.195966 0.508996 + 2 C 6.0000 0 12.011 -3.085036 1.315851 -0.139720 + 3 C 6.0000 0 12.011 -1.163155 3.060534 -0.690338 + 4 C 6.0000 0 12.011 1.373434 2.330225 -0.589093 + 5 C 6.0000 0 12.011 1.984638 -0.178011 0.073286 + 6 C 6.0000 0 12.011 4.672667 -0.984004 0.201009 + 7 O 8.0000 0 15.999 6.479853 0.372500 -0.244347 + 8 C 6.0000 0 12.011 0.063560 -1.931273 0.616920 + 9 H 1.0000 0 1.008 -5.112269 -3.516055 -0.416961 + 10 H 1.0000 0 1.008 -5.087072 1.874856 -0.184705 + 11 H 1.0000 0 1.008 -1.662847 5.015893 -1.191732 + 12 H 1.0000 0 1.008 2.928796 3.645102 -0.998374 + 13 H 1.0000 0 1.008 4.927542 -3.035723 0.759583 + 14 H 1.0000 0 1.008 0.530502 -3.888977 1.147814 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.381413158830 0.00000000 0.00000000 + C 2 1 0 1.409328927051 120.42896225 0.00000000 + C 3 2 1 1.404138352935 120.45511868 177.43063158 + C 4 3 2 1.397858201961 120.38301821 359.67088016 + C 5 4 3 1.410390237618 119.33500896 359.96901735 + C 6 5 4 1.486548953345 120.04933599 180.26474235 + O 7 6 5 1.218759357545 124.96320165 359.58740478 + C 2 1 3 1.403637572695 120.26086004 176.93821475 + H 1 2 3 0.975810245111 107.77961384 80.90141078 + H 3 2 1 1.100212474574 118.46610119 358.02188599 + H 4 3 2 1.100449012678 119.61988594 180.07009116 + H 5 4 3 1.099308810706 122.43981557 180.30962715 + H 7 6 5 1.133294425916 113.61623618 179.76403535 + H 9 2 1 1.101462676624 119.10799353 2.25881325 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.610492547983 0.00000000 0.00000000 + C 2 1 0 2.663245704740 120.42896225 0.00000000 + C 3 2 1 2.653436941183 120.45511868 177.43063158 + C 4 3 2 2.641569175761 120.38301821 359.67088016 + C 5 4 3 2.665251291055 119.33500896 359.96901735 + C 6 5 4 2.809170406489 120.04933599 180.26474235 + O 7 6 5 2.303121408914 124.96320165 359.58740478 + C 2 1 3 2.652490603676 120.26086004 176.93821475 + H 1 2 3 1.844014121934 107.77961384 80.90141078 + H 3 2 1 2.079100266069 118.46610119 358.02188599 + H 4 3 2 2.079547258305 119.61988594 180.07009116 + H 5 4 3 2.077392588840 122.43981557 180.30962715 + H 7 6 5 2.141616094081 113.61623618 179.76403535 + H 9 2 1 2.081462805555 119.10799353 2.25881325 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2436 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6563 + la=0 lb=0: 721 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 318 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.290836805184 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.791e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73650 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9864289822064620 0.00e+00 5.83e-04 5.22e-03 1.66e-02 0.700 0.1 + 2 -419.9868486586075278 -4.20e-04 5.38e-04 4.82e-03 1.28e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9871719715176823 -3.23e-04 4.10e-04 3.79e-03 9.41e-03 0.700 0.1 + 4 -419.9874003042590402 -2.28e-04 1.02e-03 9.48e-03 6.70e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9879335139423802 -5.33e-04 7.17e-05 6.05e-04 3.98e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9879339591710732 -4.45e-07 1.74e-04 2.00e-03 2.29e-04 0.1 + 7 -419.9879295750347410 4.38e-06 1.28e-04 1.67e-03 7.60e-04 0.1 + 8 -419.9879348575130962 -5.28e-06 2.87e-05 1.38e-04 2.86e-05 0.1 + 9 -419.9879348333599864 2.42e-08 1.48e-05 9.79e-05 4.69e-05 0.1 + 10 -419.9879348952034661 -6.18e-08 8.78e-06 4.92e-05 1.01e-05 0.1 + 11 -419.9879348884571755 6.75e-09 4.86e-06 3.23e-05 1.86e-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 : -419.98793489436628 Eh -11428.45272 eV + +Components: +Nuclear Repulsion : 396.29083680518374 Eh 10783.62190 eV +Electronic Energy : -816.27877169955002 Eh -22212.07462 eV +One Electron Energy: -1355.90778762755644 Eh -36896.12666 eV +Two Electron Energy: 539.62901592800642 Eh 14684.05205 eV + +Virial components: +Potential Energy : -836.03545960472206 Eh -22749.68143 eV +Kinetic Energy : 416.04752471035573 Eh 11321.22871 eV +Virial Ratio : 2.00947105787194 + +DFT components: +N(Alpha) : 31.999987423606 electrons +N(Beta) : 31.999987423606 electrons +N(Total) : 63.999974847213 electrons +E(X) : -54.609758489616 Eh +E(C) : -2.144134759416 Eh +E(XC) : -56.753893249032 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.7463e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2330e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.8575e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.9787e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8587e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3938e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015265240 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.003200134828 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000288888 -0.000252228 0.000057490 + 2 C : -0.000262220 -0.000137842 0.000047746 + 3 C : -0.000269052 0.000134964 -0.000021274 + 4 C : -0.000132082 0.000357998 -0.000090922 + 5 C : 0.000078805 0.000264121 -0.000074764 + 6 C : 0.000225538 -0.000021765 -0.000000667 + 7 C : 0.000368219 -0.000126526 0.000021024 + 8 O : 0.000346364 -0.000004042 -0.000012210 + 9 C : -0.000042058 -0.000240338 0.000072919 + 10 H : -0.000060102 -0.000051954 0.000014223 + 11 H : -0.000105309 0.000044799 -0.000004089 + 12 H : -0.000031796 0.000110481 -0.000028511 + 13 H : 0.000065151 0.000092091 -0.000027463 + 14 H : 0.000106636 -0.000042403 0.000008040 + 15 H : 0.000000795 -0.000127358 0.000038458 + +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 ... 0.0010165338 +RMS gradient ... 0.0001515359 +MAX gradient ... 0.0003682185 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002910544 0.001248189 0.002466670 + 2 C : 0.001506260 -0.001209713 -0.000564717 + 3 C : 0.000588404 0.001415950 0.000348011 + 4 C : -0.000652936 -0.001829033 0.000568911 + 5 C : 0.000245122 0.001232482 -0.000359319 + 6 C : -0.001942672 -0.001084429 0.000084128 + 7 C : 0.000850936 0.000837079 0.000105677 + 8 O : 0.000003976 -0.000218014 -0.000070320 + 9 C : 0.001046464 0.001274092 -0.001111899 + 10 H : 0.001566633 -0.000975221 -0.001522499 + 11 H : 0.000300878 -0.000160046 -0.000069122 + 12 H : 0.000369770 -0.000242928 0.000049002 + 13 H : -0.000175321 -0.000541851 0.000206717 + 14 H : -0.000728177 -0.000000234 -0.000095718 + 15 H : -0.000068794 0.000253676 -0.000035521 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000664653 0.0000154193 0.0000000069 + +Norm of the Cartesian gradient ... 0.0067720104 +RMS gradient ... 0.0010095117 +MAX gradient ... 0.0029105441 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.446 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 4.3%) +RI-J Coulomb gradient .... 0.131 sec ( 29.3%) +XC gradient .... 0.260 sec ( 58.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.003200135 Eh +Current gradient norm .... 0.006772010 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 .... 0.993688600 +Lowest eigenvalues of augmented Hessian: + -0.000284556 0.014447990 0.016202074 0.025138837 0.028493492 +Length of the computed step .... 0.112886292 +The final length of the internal step .... 0.112886292 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0137912556 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0175689765 RMS(Int)= 1.0847832594 + Iter 5: RMS(Cart)= 0.0000000229 RMS(Int)= 0.0000000208 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000144091 +Previously predicted energy change .... -0.000503319 +Actually observed energy change .... -0.000545479 +Ratio of predicted to observed change .... 1.083764948 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005454791 0.0000050000 NO + RMS gradient 0.0006046054 0.0001000000 NO + MAX gradient 0.0022802521 0.0003000000 NO + RMS step 0.0137912556 0.0020000000 NO + MAX step 0.0788401036 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0014 Max(Angles) 0.42 + Max(Dihed) 4.52 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) 1.3814 0.001024 0.0004 1.3818 + 2. B(C 2,C 1) 1.4093 0.000092 -0.0012 1.4081 + 3. B(C 3,C 2) 1.4041 -0.001319 0.0002 1.4043 + 4. B(C 4,C 3) 1.3979 -0.000838 0.0001 1.3980 + 5. B(C 5,C 4) 1.4104 -0.000547 -0.0006 1.4098 + 6. B(C 6,C 5) 1.4865 -0.000059 -0.0006 1.4860 + 7. B(O 7,C 6) 1.2188 -0.000112 0.0005 1.2193 + 8. B(C 8,C 5) 1.4061 -0.001466 0.0001 1.4062 + 9. B(C 8,C 1) 1.4036 -0.000437 -0.0006 1.4030 + 10. B(H 9,O 0) 0.9758 0.000995 -0.0005 0.9753 + 11. B(H 10,C 2) 1.1002 -0.000331 0.0003 1.1005 + 12. B(H 11,C 3) 1.1004 -0.000329 -0.0001 1.1004 + 13. B(H 12,C 4) 1.0993 -0.000515 0.0004 1.0997 + 14. B(H 13,C 6) 1.1333 -0.000111 -0.0014 1.1319 + 15. B(H 14,C 8) 1.1015 -0.000263 0.0001 1.1015 + 16. A(C 1,O 0,H 9) 107.78 -0.002280 0.42 108.20 + 17. A(O 0,C 1,C 8) 120.26 0.001307 -0.25 120.01 + 18. A(C 2,C 1,C 8) 119.24 -0.000619 0.10 119.35 + 19. A(O 0,C 1,C 2) 120.43 -0.000686 0.16 120.59 + 20. A(C 1,C 2,C 3) 120.46 0.000049 0.00 120.46 + 21. A(C 3,C 2,H 10) 121.08 0.000029 -0.02 121.05 + 22. A(C 1,C 2,H 10) 118.47 -0.000077 0.02 118.49 + 23. A(C 2,C 3,H 11) 119.62 0.000042 0.01 119.63 + 24. A(C 2,C 3,C 4) 120.38 0.000538 -0.14 120.24 + 25. A(C 4,C 3,H 11) 120.00 -0.000580 0.13 120.13 + 26. A(C 5,C 4,H 12) 118.22 0.000007 -0.03 118.19 + 27. A(C 3,C 4,C 5) 119.34 -0.000669 0.16 119.49 + 28. A(C 3,C 4,H 12) 122.44 0.000661 -0.13 122.31 + 29. A(C 4,C 5,C 6) 120.05 -0.000175 0.05 120.10 + 30. A(C 4,C 5,C 8) 120.40 0.000494 -0.09 120.31 + 31. A(C 6,C 5,C 8) 119.55 -0.000320 0.04 119.60 + 32. A(C 5,C 6,O 7) 124.96 0.000749 -0.16 124.80 + 33. A(O 7,C 6,H 13) 121.42 0.000392 -0.02 121.40 + 34. A(C 5,C 6,H 13) 113.62 -0.001142 0.25 113.87 + 35. A(C 5,C 8,H 14) 120.70 -0.000092 0.01 120.71 + 36. A(C 1,C 8,C 5) 120.19 0.000207 -0.04 120.15 + 37. A(C 1,C 8,H 14) 119.11 -0.000115 0.03 119.14 + 38. D(C 2,C 1,O 0,H 9) 80.90 0.001562 -4.52 76.38 + 39. D(C 8,C 1,O 0,H 9) -102.16 0.001585 -4.46 -106.62 + 40. D(C 3,C 2,C 1,C 8) 0.46 -0.000048 0.14 0.60 + 41. D(H 10,C 2,C 1,O 0) -1.98 0.000012 0.20 -1.78 + 42. D(C 3,C 2,C 1,O 0) 177.43 0.000034 0.18 177.61 + 43. D(H 10,C 2,C 1,C 8) -178.95 -0.000069 0.15 -178.80 + 44. D(C 4,C 3,C 2,C 1) -0.33 0.000044 -0.12 -0.45 + 45. D(H 11,C 3,C 2,H 10) -0.54 0.000043 -0.08 -0.61 + 46. D(H 11,C 3,C 2,C 1) -179.93 0.000021 -0.06 -179.99 + 47. D(C 4,C 3,C 2,H 10) 179.06 0.000065 -0.13 178.93 + 48. D(H 12,C 4,C 3,C 2) -179.69 0.000010 -0.00 -179.70 + 49. D(H 12,C 4,C 3,H 11) -0.09 0.000035 -0.06 -0.15 + 50. D(C 5,C 4,C 3,H 11) 179.57 0.000026 -0.07 179.50 + 51. D(C 5,C 4,C 3,C 2) -0.03 0.000001 -0.01 -0.04 + 52. D(C 6,C 5,C 4,C 3) -179.74 0.000000 0.03 -179.71 + 53. D(C 8,C 5,C 4,H 12) 179.93 -0.000048 0.11 180.04 + 54. D(C 8,C 5,C 4,C 3) 0.26 -0.000042 0.11 0.37 + 55. D(C 6,C 5,C 4,H 12) -0.06 -0.000006 0.03 -0.04 + 56. D(H 13,C 6,C 5,C 8) -0.23 0.000138 0.38 0.15 + 57. D(H 13,C 6,C 5,C 4) 179.76 0.000096 0.47 180.23 + 58. D(O 7,C 6,C 5,C 8) 179.60 -0.000098 -0.49 179.11 + 59. D(O 7,C 6,C 5,C 4) -0.41 -0.000140 -0.40 -0.82 + 60. D(H 14,C 8,C 5,C 6) 0.41 -0.000001 -0.02 0.39 + 61. D(H 14,C 8,C 5,C 4) -179.58 0.000041 -0.11 -179.69 + 62. D(C 1,C 8,C 5,C 6) 179.87 -0.000002 -0.01 179.86 + 63. D(C 1,C 8,C 5,C 4) -0.12 0.000040 -0.09 -0.21 + 64. D(H 14,C 8,C 1,C 2) 179.23 0.000004 -0.01 179.22 + 65. D(H 14,C 8,C 1,O 0) 2.26 -0.000016 -0.07 2.19 + 66. D(C 5,C 8,C 1,C 2) -0.24 0.000005 -0.03 -0.27 + 67. D(C 5,C 8,C 1,O 0) -177.21 -0.000015 -0.09 -177.30 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.302 %) +Internal coordinates : 0.000 s ( 0.323 %) +B/P matrices and projection : 0.000 s ( 7.260 %) +Hessian update/contruction : 0.000 s ( 3.065 %) +Making the step : 0.000 s ( 5.868 %) +Converting the step to Cartesian: 0.000 s ( 0.746 %) +Storing new data : 0.000 s ( 0.504 %) +Checking convergence : 0.000 s ( 0.484 %) +Final printing : 0.004 s (81.428 %) +Total time : 0.005 s + +Time for energy+gradient : 4.139 s +Time for complete geometry iter : 4.708 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.302111 -1.538024 0.602679 + C -1.308847 -0.637773 0.267425 + C -1.630808 0.689474 -0.075380 + C -0.616181 1.615530 -0.367098 + C 0.726434 1.230063 -0.310719 + C 1.053839 -0.095057 0.041974 + C 2.476727 -0.517537 0.112361 + O 3.429150 0.203925 -0.130531 + C 0.038379 -1.024907 0.327510 + H -2.744967 -1.822712 -0.218344 + H -2.691141 0.983086 -0.098701 + H -0.883343 2.649288 -0.633245 + H 1.548037 1.928074 -0.527574 + H 2.618026 -1.602869 0.400952 + H 0.286807 -2.060563 0.608691 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.350359 -2.906443 1.138897 + 1 C 6.0000 0 12.011 -2.473363 -1.205215 0.505360 + 2 C 6.0000 0 12.011 -3.081781 1.302916 -0.142447 + 3 C 6.0000 0 12.011 -1.164414 3.052910 -0.693714 + 4 C 6.0000 0 12.011 1.372761 2.324482 -0.587173 + 5 C 6.0000 0 12.011 1.991467 -0.179632 0.079320 + 6 C 6.0000 0 12.011 4.680336 -0.978003 0.212331 + 7 O 8.0000 0 15.999 6.480155 0.385362 -0.246668 + 8 C 6.0000 0 12.011 0.072526 -1.936794 0.618905 + 9 H 1.0000 0 1.008 -5.187236 -3.444426 -0.412611 + 10 H 1.0000 0 1.008 -5.085519 1.857764 -0.186518 + 11 H 1.0000 0 1.008 -1.669277 5.006429 -1.196660 + 12 H 1.0000 0 1.008 2.925367 3.643533 -0.996971 + 13 H 1.0000 0 1.008 4.947352 -3.028983 0.757690 + 14 H 1.0000 0 1.008 0.541986 -3.893900 1.150258 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.381817616159 0.00000000 0.00000000 + C 2 1 0 1.408103836266 120.58376405 0.00000000 + C 3 2 1 1.404332106889 120.45992201 177.61170970 + C 4 3 2 1.397991145845 120.24360427 359.55270826 + C 5 4 3 1.409797604263 119.49146310 359.96218869 + C 6 5 4 1.485951939458 120.09719396 180.29162549 + O 7 6 5 1.219267749996 124.77262994 359.18383023 + C 2 1 3 1.403033126754 120.00412812 176.99420758 + H 1 2 3 0.975319075333 108.19887974 76.38354902 + H 3 2 1 1.100480549192 118.48636954 358.21673611 + H 4 3 2 1.100393228375 119.62523290 180.00921324 + H 5 4 3 1.099672151769 122.31469984 180.30420955 + H 7 6 5 1.131899351162 113.84296629 180.23081042 + H 9 2 1 1.101526857233 119.13820441 2.18621641 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.611256861568 0.00000000 0.00000000 + C 2 1 0 2.660930618666 120.58376405 0.00000000 + C 3 2 1 2.653803083092 120.45992201 177.61170970 + C 4 3 2 2.641820403294 120.24360427 359.55270826 + C 5 4 3 2.664131376316 119.49146310 359.96218869 + C 6 5 4 2.808042213745 120.09719396 180.29162549 + O 7 6 5 2.304082131414 124.77262994 359.18383023 + C 2 1 3 2.651348366383 120.00412812 176.99420758 + H 1 2 3 1.843085945568 108.19887974 76.38354902 + H 3 2 1 2.079606853680 118.48636954 358.21673611 + H 4 3 2 2.079441841250 119.62523290 180.00921324 + H 5 4 3 2.078079203943 122.31469984 180.30420955 + H 7 6 5 2.138979784859 113.84296629 180.23081042 + H 9 2 1 2.081584089330 119.13820441 2.18621641 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2435 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6563 + la=0 lb=0: 721 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.363671515973 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.782e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73653 +Total number of batches ... 1156 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9874189017719459 0.00e+00 5.61e-04 7.41e-03 1.38e-02 0.700 0.1 + 2 -419.9876544464053154 -2.36e-04 5.04e-04 6.65e-03 1.03e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9878314923268476 -1.77e-04 3.87e-04 4.84e-03 7.39e-03 0.700 0.1 + 4 -419.9879553951778348 -1.24e-04 9.50e-04 1.15e-02 5.22e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9882428000854020 -2.87e-04 4.36e-05 2.93e-04 1.31e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9882430949676859 -2.95e-07 6.08e-05 5.96e-04 6.85e-05 0.1 + 7 -419.9882427522847479 3.43e-07 4.40e-05 5.61e-04 2.19e-04 0.1 + 8 -419.9882432500359641 -4.98e-07 1.95e-05 1.32e-04 2.12e-05 0.1 + 9 -419.9882432328110440 1.72e-08 1.14e-05 9.17e-05 4.22e-05 0.1 + 10 -419.9882432689358325 -3.61e-08 5.19e-06 3.01e-05 5.89e-06 0.1 + 11 -419.9882432702978008 -1.36e-09 2.40e-06 1.95e-05 1.03e-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 : -419.98824327029791 Eh -11428.46111 eV + +Components: +Nuclear Repulsion : 396.36367151597273 Eh 10785.60383 eV +Electronic Energy : -816.35191478627064 Eh -22214.06494 eV +One Electron Energy: -1356.05660328990393 Eh -36900.17614 eV +Two Electron Energy: 539.70468850363329 Eh 14686.11120 eV + +Virial components: +Potential Energy : -836.03806963371539 Eh -22749.75245 eV +Kinetic Energy : 416.04982636341748 Eh 11321.29134 eV +Virial Ratio : 2.00946621451884 + +DFT components: +N(Alpha) : 31.999988487173 electrons +N(Beta) : 31.999988487173 electrons +N(Total) : 63.999976974346 electrons +E(X) : -54.610566693719 Eh +E(C) : -2.144195121259 Eh +E(XC) : -56.754761814978 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3620e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9463e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3989e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3088e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0333e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1214e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015266866 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.003510136748 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000289478 -0.000251968 0.000057540 + 2 C : -0.000261521 -0.000138243 0.000047322 + 3 C : -0.000269343 0.000133885 -0.000021631 + 4 C : -0.000132845 0.000357924 -0.000091275 + 5 C : 0.000078329 0.000263595 -0.000074457 + 6 C : 0.000225710 -0.000021619 -0.000000057 + 7 C : 0.000368552 -0.000125559 0.000021928 + 8 O : 0.000346186 -0.000002909 -0.000012541 + 9 C : -0.000041308 -0.000240520 0.000073160 + 10 H : -0.000059422 -0.000052183 0.000013875 + 11 H : -0.000105306 0.000044650 -0.000004159 + 12 H : -0.000032007 0.000110438 -0.000028647 + 13 H : 0.000065095 0.000092095 -0.000027446 + 14 H : 0.000106662 -0.000042127 0.000008012 + 15 H : 0.000000697 -0.000127459 0.000038376 + +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 ... 0.0010163326 +RMS gradient ... 0.0001515059 +MAX gradient ... 0.0003685519 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003902612 0.001306216 0.001769118 + 2 C : 0.002721585 0.000595536 -0.000608103 + 3 C : 0.000959033 0.000361190 0.000863475 + 4 C : -0.000559842 -0.001005868 0.000389537 + 5 C : -0.000283235 -0.000070017 -0.000031234 + 6 C : -0.001091777 -0.000600732 -0.000646543 + 7 C : 0.000207493 -0.000154286 0.002166835 + 8 O : 0.000093795 0.000096653 -0.000790292 + 9 C : 0.000378233 0.001372419 -0.001425539 + 10 H : 0.001661156 -0.001722560 -0.001083032 + 11 H : 0.000186539 -0.000200890 -0.000010673 + 12 H : 0.000223295 -0.000244038 0.000059317 + 13 H : -0.000079989 -0.000368691 0.000132648 + 14 H : -0.000576790 0.000443775 -0.000817059 + 15 H : 0.000063119 0.000191292 0.000031546 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000562965 0.0000294226 0.0000048920 + +Norm of the Cartesian gradient ... 0.0071747848 +RMS gradient ... 0.0010695538 +MAX gradient ... 0.0039026122 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.560 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 3.5%) +RI-J Coulomb gradient .... 0.136 sec ( 24.2%) +XC gradient .... 0.364 sec ( 65.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.003510137 Eh +Current gradient norm .... 0.007174785 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 .... 0.987731122 +Lowest eigenvalues of augmented Hessian: + -0.000458188 0.014627702 0.016202072 0.025138798 0.028493274 +Length of the computed step .... 0.158103872 +The final length of the internal step .... 0.158103872 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0193154622 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0247033933 RMS(Int)= 0.7677204569 + Iter 5: RMS(Cart)= 0.0000001928 RMS(Int)= 0.0000001710 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000234820 +Previously predicted energy change .... -0.000144091 +Actually observed energy change .... -0.000310002 +Ratio of predicted to observed change .... 2.151426614 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003100019 0.0000050000 NO + RMS gradient 0.0006477938 0.0001000000 NO + MAX gradient 0.0022037399 0.0003000000 NO + RMS step 0.0193154622 0.0020000000 NO + MAX step 0.1125180717 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0014 Max(Angles) 0.46 + Max(Dihed) 6.45 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) 1.3818 0.002048 0.0014 1.3832 + 2. B(C 2,C 1) 1.4081 -0.000920 -0.0007 1.4074 + 3. B(C 3,C 2) 1.4043 -0.001274 -0.0005 1.4038 + 4. B(C 4,C 3) 1.3980 -0.000726 -0.0002 1.3978 + 5. B(C 5,C 4) 1.4098 -0.000965 -0.0006 1.4092 + 6. B(C 6,C 5) 1.4860 -0.000347 -0.0001 1.4858 + 7. B(O 7,C 6) 1.2193 0.000288 0.0002 1.2195 + 8. B(C 8,C 5) 1.4062 -0.001571 -0.0005 1.4057 + 9. B(C 8,C 1) 1.4030 -0.000821 -0.0009 1.4022 + 10. B(H 9,O 0) 0.9753 0.000662 0.0004 0.9758 + 11. B(H 10,C 2) 1.1005 -0.000233 -0.0000 1.1005 + 12. B(H 11,C 3) 1.1004 -0.000298 -0.0003 1.1001 + 13. B(H 12,C 4) 1.0997 -0.000320 -0.0002 1.0995 + 14. B(H 13,C 6) 1.1319 -0.000706 -0.0009 1.1310 + 15. B(H 14,C 8) 1.1015 -0.000158 -0.0002 1.1013 + 16. A(C 1,O 0,H 9) 108.20 -0.001052 -0.46 107.73 + 17. A(O 0,C 1,C 8) 120.00 0.001116 -0.22 119.78 + 18. A(C 2,C 1,C 8) 119.34 -0.000269 0.07 119.41 + 19. A(O 0,C 1,C 2) 120.58 -0.000844 0.17 120.75 + 20. A(C 1,C 2,C 3) 120.46 0.000116 -0.01 120.45 + 21. A(C 3,C 2,H 10) 121.05 0.000083 -0.08 120.97 + 22. A(C 1,C 2,H 10) 118.49 -0.000198 0.09 118.58 + 23. A(C 2,C 3,H 11) 119.63 0.000142 0.05 119.68 + 24. A(C 2,C 3,C 4) 120.24 0.000040 -0.05 120.19 + 25. A(C 4,C 3,H 11) 120.13 -0.000182 -0.00 120.13 + 26. A(C 5,C 4,H 12) 118.19 -0.000147 -0.12 118.08 + 27. A(C 3,C 4,C 5) 119.49 -0.000201 0.04 119.53 + 28. A(C 3,C 4,H 12) 122.31 0.000348 0.08 122.40 + 29. A(C 4,C 5,C 6) 120.10 0.000078 0.02 120.12 + 30. A(C 4,C 5,C 8) 120.31 0.000111 0.00 120.31 + 31. A(C 6,C 5,C 8) 119.60 -0.000188 -0.03 119.57 + 32. A(C 5,C 6,O 7) 124.77 0.000069 -0.05 124.72 + 33. A(O 7,C 6,H 13) 121.38 0.000460 0.07 121.45 + 34. A(C 5,C 6,H 13) 113.84 -0.000551 -0.01 113.83 + 35. A(C 5,C 8,H 14) 120.71 -0.000204 0.05 120.76 + 36. A(C 1,C 8,C 5) 120.15 0.000203 -0.05 120.10 + 37. A(C 1,C 8,H 14) 119.14 0.000001 0.00 119.14 + 38. D(C 2,C 1,O 0,H 9) 76.38 0.002135 -6.45 69.94 + 39. D(C 8,C 1,O 0,H 9) -106.62 0.002204 -6.29 -112.92 + 40. D(C 3,C 2,C 1,C 8) 0.60 -0.000023 0.14 0.74 + 41. D(H 10,C 2,C 1,O 0) -1.78 0.000063 0.28 -1.51 + 42. D(C 3,C 2,C 1,O 0) 177.61 0.000087 0.29 177.90 + 43. D(H 10,C 2,C 1,C 8) -178.80 -0.000047 0.13 -178.67 + 44. D(C 4,C 3,C 2,C 1) -0.45 0.000049 -0.17 -0.61 + 45. D(H 11,C 3,C 2,H 10) -0.61 0.000037 -0.05 -0.67 + 46. D(H 11,C 3,C 2,C 1) -179.99 0.000014 -0.06 -180.05 + 47. D(C 4,C 3,C 2,H 10) 178.93 0.000072 -0.16 178.77 + 48. D(H 12,C 4,C 3,C 2) -179.70 0.000001 0.05 -179.64 + 49. D(H 12,C 4,C 3,H 11) -0.15 0.000038 -0.05 -0.21 + 50. D(C 5,C 4,C 3,H 11) 179.50 0.000004 -0.05 179.45 + 51. D(C 5,C 4,C 3,C 2) -0.04 -0.000032 0.06 0.02 + 52. D(C 6,C 5,C 4,C 3) -179.71 0.000054 -0.02 -179.73 + 53. D(C 8,C 5,C 4,H 12) -179.96 -0.000041 0.08 -179.88 + 54. D(C 8,C 5,C 4,C 3) 0.37 -0.000010 0.08 0.44 + 55. D(C 6,C 5,C 4,H 12) -0.04 0.000024 -0.01 -0.05 + 56. D(H 13,C 6,C 5,C 8) 0.16 0.000712 0.09 0.24 + 57. D(H 13,C 6,C 5,C 4) -179.77 0.000647 0.18 -179.58 + 58. D(O 7,C 6,C 5,C 8) 179.11 -0.000660 -0.23 178.88 + 59. D(O 7,C 6,C 5,C 4) -0.82 -0.000725 -0.13 -0.95 + 60. D(H 14,C 8,C 5,C 6) 0.39 -0.000016 -0.06 0.33 + 61. D(H 14,C 8,C 5,C 4) -179.69 0.000049 -0.16 -179.85 + 62. D(C 1,C 8,C 5,C 6) 179.86 -0.000028 -0.01 179.85 + 63. D(C 1,C 8,C 5,C 4) -0.21 0.000037 -0.10 -0.32 + 64. D(H 14,C 8,C 1,C 2) 179.22 -0.000032 0.05 179.27 + 65. D(H 14,C 8,C 1,O 0) 2.19 -0.000082 -0.10 2.08 + 66. D(C 5,C 8,C 1,C 2) -0.27 -0.000020 -0.00 -0.27 + 67. D(C 5,C 8,C 1,O 0) -177.30 -0.000070 -0.15 -177.45 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.282 %) +Internal coordinates : 0.000 s ( 0.326 %) +B/P matrices and projection : 0.000 s ( 7.379 %) +Hessian update/contruction : 0.000 s ( 2.445 %) +Making the step : 0.000 s ( 6.431 %) +Converting the step to Cartesian: 0.000 s ( 0.741 %) +Storing new data : 0.000 s ( 0.370 %) +Checking convergence : 0.000 s ( 0.459 %) +Final printing : 0.006 s (81.553 %) +Total time : 0.007 s + +Time for energy+gradient : 4.310 s +Time for complete geometry iter : 4.904 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.290117 -1.556039 0.597560 + C -1.301872 -0.646821 0.265870 + C -1.629027 0.678490 -0.076658 + C -0.618459 1.607886 -0.369476 + C 0.725159 1.227190 -0.310655 + C 1.057347 -0.095597 0.044068 + C 2.481551 -0.512794 0.116496 + O 3.430970 0.212113 -0.128949 + C 0.045698 -1.029354 0.327867 + H -2.791085 -1.759982 -0.214560 + H -2.690017 0.969677 -0.099513 + H -0.888645 2.640321 -0.636583 + H 1.545577 1.926471 -0.527064 + H 2.625915 -1.597278 0.403366 + H 0.297005 -2.064286 0.608231 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.327694 -2.940487 1.129225 + 1 C 6.0000 0 12.011 -2.460182 -1.222314 0.502422 + 2 C 6.0000 0 12.011 -3.078414 1.282161 -0.144862 + 3 C 6.0000 0 12.011 -1.168718 3.038464 -0.698208 + 4 C 6.0000 0 12.011 1.370352 2.319054 -0.587052 + 5 C 6.0000 0 12.011 1.998096 -0.180652 0.083276 + 6 C 6.0000 0 12.011 4.689452 -0.969039 0.220145 + 7 O 8.0000 0 15.999 6.483594 0.400836 -0.243678 + 8 C 6.0000 0 12.011 0.086357 -1.945197 0.619579 + 9 H 1.0000 0 1.008 -5.274386 -3.325883 -0.405459 + 10 H 1.0000 0 1.008 -5.083395 1.832424 -0.188053 + 11 H 1.0000 0 1.008 -1.679296 4.989484 -1.202967 + 12 H 1.0000 0 1.008 2.920718 3.640503 -0.996007 + 13 H 1.0000 0 1.008 4.962259 -3.018418 0.762250 + 14 H 1.0000 0 1.008 0.561258 -3.900936 1.149389 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.383229351938 0.00000000 0.00000000 + C 2 1 0 1.407410433832 120.74763514 0.00000000 + C 3 2 1 1.403839683873 120.45430225 177.89540119 + C 4 3 2 1.397747730727 120.19133824 359.38437023 + C 5 4 3 1.409234976240 119.52753962 0.00000000 + C 6 5 4 1.485818747636 120.11770881 180.27031839 + O 7 6 5 1.219479167121 124.71805789 359.05128545 + C 2 1 3 1.402184517255 119.78150852 177.14701712 + H 1 2 3 0.975756227571 107.73489858 69.93669039 + H 3 2 1 1.100460051711 118.57689567 358.49223210 + H 4 3 2 1.100122473238 119.67988821 179.94658625 + H 5 4 3 1.099505672345 122.39604954 180.35641902 + H 7 6 5 1.131035893116 113.82459062 180.41490341 + H 9 2 1 1.101291714283 119.13931442 2.08025892 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.613924655564 0.00000000 0.00000000 + C 2 1 0 2.659620277966 120.74763514 0.00000000 + C 3 2 1 2.652872538450 120.45430225 177.89540119 + C 4 3 2 2.641360415384 120.19133824 359.38437023 + C 5 4 3 2.663068163437 119.52753962 0.00000000 + C 6 5 4 2.807790517677 120.11770881 180.27031839 + O 7 6 5 2.304481651881 124.71805789 359.05128545 + C 2 1 3 2.649744726836 119.78150852 177.14701712 + H 1 2 3 1.843912043578 107.73489858 69.93669039 + H 3 2 1 2.079568119054 118.57689567 358.49223210 + H 4 3 2 2.078930188193 119.67988821 179.94658625 + H 5 4 3 2.077764603425 122.39604954 180.35641902 + H 7 6 5 2.137348085624 113.82459062 180.41490341 + H 9 2 1 2.081139733551 119.13931442 2.08025892 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2436 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6564 + la=0 lb=0: 721 shell pairs + la=1 lb=0: 875 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.455210513333 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.771e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73648 +Total number of batches ... 1156 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +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: 19.9 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: 9.3 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 -419.9871620294204604 0.00e+00 7.83e-04 1.16e-02 2.23e-02 0.700 0.1 + 2 -419.9876223477624535 -4.60e-04 7.05e-04 1.04e-02 1.65e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9879674111115264 -3.45e-04 5.39e-04 7.59e-03 1.18e-02 0.700 0.1 + 4 -419.9882084967181299 -2.41e-04 1.32e-03 1.81e-02 8.35e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9887680933526326 -5.60e-04 5.89e-05 4.20e-04 1.89e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9887686733995906 -5.80e-07 5.92e-05 3.83e-04 9.02e-05 0.1 + 7 -419.9887686480554976 2.53e-08 3.99e-05 2.72e-04 9.68e-05 0.1 + 8 -419.9887688887472450 -2.41e-07 3.08e-05 2.96e-04 5.87e-05 0.1 + 9 -419.9887688357921434 5.30e-08 2.14e-05 1.93e-04 7.02e-05 0.1 + 10 -419.9887689348802269 -9.91e-08 1.19e-05 8.28e-05 1.11e-05 0.1 + 11 -419.9887689381157543 -3.24e-09 4.61e-06 4.33e-05 1.43e-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 : -419.98876894186662 Eh -11428.47542 eV + +Components: +Nuclear Repulsion : 396.45521051333333 Eh 10788.09473 eV +Electronic Energy : -816.44397945519995 Eh -22216.57015 eV +One Electron Energy: -1356.23073040520990 Eh -36904.91438 eV +Two Electron Energy: 539.78675095000995 Eh 14688.34423 eV + +Virial components: +Potential Energy : -836.04448795270355 Eh -22749.92710 eV +Kinetic Energy : 416.05571901083687 Eh 11321.45169 eV +Virial Ratio : 2.00945318079122 + +DFT components: +N(Alpha) : 31.999985957542 electrons +N(Beta) : 31.999985957542 electrons +N(Total) : 63.999971915083 electrons +E(X) : -54.611431333788 Eh +E(C) : -2.144293023394 Eh +E(XC) : -56.755724357182 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.2355e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3279e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6082e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8871e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4336e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4297e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015271718 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.004040659424 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000290294 -0.000251429 0.000056673 + 2 C : -0.000260745 -0.000139209 0.000047054 + 3 C : -0.000269925 0.000132058 -0.000021931 + 4 C : -0.000133754 0.000357556 -0.000091609 + 5 C : 0.000077436 0.000263502 -0.000074366 + 6 C : 0.000225500 -0.000021006 0.000000380 + 7 C : 0.000369015 -0.000124118 0.000022631 + 8 O : 0.000346175 -0.000001465 -0.000012428 + 9 C : -0.000039880 -0.000240869 0.000073197 + 10 H : -0.000058357 -0.000052527 0.000014539 + 11 H : -0.000105378 0.000044459 -0.000004206 + 12 H : -0.000032320 0.000110393 -0.000028811 + 13 H : 0.000064998 0.000092154 -0.000027428 + 14 H : 0.000106782 -0.000041833 0.000008137 + 15 H : 0.000000747 -0.000127665 0.000038166 + +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 ... 0.0010161044 +RMS gradient ... 0.0001514719 +MAX gradient ... 0.0003690148 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.005516691 0.000833536 0.003348389 + 2 C : 0.004255451 0.001908107 -0.001441207 + 3 C : 0.001332928 -0.000027919 0.001290237 + 4 C : -0.000758341 -0.000992602 0.000391139 + 5 C : -0.000752571 -0.000406248 0.000070163 + 6 C : -0.001108850 -0.000475758 -0.000937500 + 7 C : 0.000142317 -0.000689435 0.002981911 + 8 O : 0.000178887 0.000325320 -0.001097960 + 9 C : 0.000159979 0.001698789 -0.001866540 + 10 H : 0.002193880 -0.002013180 -0.001983185 + 11 H : 0.000295886 -0.000269431 0.000018204 + 12 H : 0.000331871 -0.000371602 0.000099523 + 13 H : -0.000045935 -0.000586262 0.000191525 + 14 H : -0.000766946 0.000769300 -0.001116519 + 15 H : 0.000058135 0.000297385 0.000051821 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000608258 0.0000639179 0.0000188226 + +Norm of the Cartesian gradient ... 0.0103750310 +RMS gradient ... 0.0015466183 +MAX gradient ... 0.0055166912 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.412 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.021 sec ( 5.0%) +RI-J Coulomb gradient .... 0.112 sec ( 27.2%) +XC gradient .... 0.246 sec ( 59.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.004040659 Eh +Current gradient norm .... 0.010375031 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 .... 0.981137978 +Lowest eigenvalues of augmented Hessian: + -0.000775997 0.014825531 0.016202117 0.025138804 0.028493294 +Length of the computed step .... 0.197025029 +The final length of the internal step .... 0.197025029 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0240704383 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0307652970 RMS(Int)= 0.7675530850 + Iter 5: RMS(Cart)= 0.0000007210 RMS(Int)= 0.0000006354 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000403060 +Previously predicted energy change .... -0.000234820 +Actually observed energy change .... -0.000530523 +Ratio of predicted to observed change .... 2.259270114 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005305227 0.0000050000 NO + RMS gradient 0.0009346220 0.0001000000 NO + MAX gradient 0.0034755951 0.0003000000 NO + RMS step 0.0240704383 0.0020000000 NO + MAX step 0.1403686984 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.29 + Max(Dihed) 8.04 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) 1.3832 0.003476 0.0004 1.3837 + 2. B(C 2,C 1) 1.4074 -0.001634 -0.0004 1.4070 + 3. B(C 3,C 2) 1.4038 -0.001669 -0.0004 1.4034 + 4. B(C 4,C 3) 1.3977 -0.001012 -0.0002 1.3976 + 5. B(C 5,C 4) 1.4092 -0.001461 -0.0004 1.4088 + 6. B(C 6,C 5) 1.4858 -0.000504 -0.0001 1.4857 + 7. B(O 7,C 6) 1.2195 0.000553 0.0002 1.2197 + 8. B(C 8,C 5) 1.4057 -0.002062 -0.0004 1.4053 + 9. B(C 8,C 1) 1.4022 -0.001370 -0.0006 1.4016 + 10. B(H 9,O 0) 0.9758 0.000948 0.0003 0.9761 + 11. B(H 10,C 2) 1.1005 -0.000357 0.0001 1.1005 + 12. B(H 11,C 3) 1.1001 -0.000454 -0.0002 1.0999 + 13. B(H 12,C 4) 1.0995 -0.000445 -0.0001 1.0994 + 14. B(H 13,C 6) 1.1310 -0.001118 -0.0007 1.1303 + 15. B(H 14,C 8) 1.1013 -0.000253 -0.0002 1.1011 + 16. A(C 1,O 0,H 9) 107.73 -0.001954 -0.29 107.45 + 17. A(O 0,C 1,C 8) 119.78 0.001277 -0.26 119.52 + 18. A(C 2,C 1,C 8) 119.41 -0.000146 0.06 119.47 + 19. A(O 0,C 1,C 2) 120.75 -0.001127 0.22 120.96 + 20. A(C 1,C 2,C 3) 120.45 0.000170 -0.01 120.44 + 21. A(C 3,C 2,H 10) 120.97 0.000101 -0.09 120.87 + 22. A(C 1,C 2,H 10) 118.58 -0.000270 0.10 118.68 + 23. A(C 2,C 3,H 11) 119.68 0.000328 0.03 119.71 + 24. A(C 2,C 3,C 4) 120.19 -0.000183 -0.04 120.15 + 25. A(C 4,C 3,H 11) 120.13 -0.000145 0.01 120.13 + 26. A(C 5,C 4,H 12) 118.08 -0.000428 -0.08 118.00 + 27. A(C 3,C 4,C 5) 119.53 -0.000037 0.03 119.55 + 28. A(C 3,C 4,H 12) 122.40 0.000464 0.05 122.45 + 29. A(C 4,C 5,C 6) 120.12 0.000193 0.01 120.13 + 30. A(C 4,C 5,C 8) 120.31 -0.000007 0.01 120.32 + 31. A(C 6,C 5,C 8) 119.57 -0.000185 -0.02 119.55 + 32. A(C 5,C 6,O 7) 124.72 -0.000120 -0.04 124.68 + 33. A(O 7,C 6,H 13) 121.44 0.000688 0.05 121.49 + 34. A(C 5,C 6,H 13) 113.82 -0.000606 0.02 113.84 + 35. A(C 5,C 8,H 14) 120.76 -0.000221 0.05 120.81 + 36. A(C 1,C 8,C 5) 120.10 0.000203 -0.05 120.05 + 37. A(C 1,C 8,H 14) 119.14 0.000018 0.00 119.14 + 38. D(C 2,C 1,O 0,H 9) 69.94 0.002839 -8.04 61.89 + 39. D(C 8,C 1,O 0,H 9) -112.92 0.002930 -7.87 -120.79 + 40. D(C 3,C 2,C 1,C 8) 0.74 -0.000012 0.13 0.86 + 41. D(H 10,C 2,C 1,O 0) -1.51 0.000092 0.27 -1.23 + 42. D(C 3,C 2,C 1,O 0) 177.90 0.000120 0.29 178.18 + 43. D(H 10,C 2,C 1,C 8) -178.67 -0.000039 0.11 -178.55 + 44. D(C 4,C 3,C 2,C 1) -0.62 0.000050 -0.17 -0.79 + 45. D(H 11,C 3,C 2,H 10) -0.66 0.000043 -0.06 -0.72 + 46. D(H 11,C 3,C 2,C 1) 179.95 0.000017 -0.07 179.88 + 47. D(C 4,C 3,C 2,H 10) 178.77 0.000076 -0.16 178.61 + 48. D(H 12,C 4,C 3,C 2) -179.64 0.000005 0.05 -179.59 + 49. D(H 12,C 4,C 3,H 11) -0.21 0.000041 -0.05 -0.26 + 50. D(C 5,C 4,C 3,H 11) 179.46 -0.000007 -0.03 179.42 + 51. D(C 5,C 4,C 3,C 2) 0.02 -0.000043 0.07 0.09 + 52. D(C 6,C 5,C 4,C 3) -179.73 0.000080 -0.05 -179.78 + 53. D(C 8,C 5,C 4,H 12) -179.88 -0.000047 0.10 -179.78 + 54. D(C 8,C 5,C 4,C 3) 0.45 -0.000004 0.07 0.52 + 55. D(C 6,C 5,C 4,H 12) -0.05 0.000037 -0.03 -0.08 + 56. D(H 13,C 6,C 5,C 8) 0.24 0.000928 0.11 0.35 + 57. D(H 13,C 6,C 5,C 4) -179.59 0.000845 0.23 -179.35 + 58. D(O 7,C 6,C 5,C 8) 178.88 -0.000869 -0.26 178.61 + 59. D(O 7,C 6,C 5,C 4) -0.95 -0.000952 -0.14 -1.09 + 60. D(H 14,C 8,C 5,C 6) 0.33 -0.000016 -0.08 0.25 + 61. D(H 14,C 8,C 5,C 4) -179.85 0.000068 -0.20 -180.05 + 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000043 -0.00 179.85 + 63. D(C 1,C 8,C 5,C 4) -0.32 0.000041 -0.12 -0.45 + 64. D(H 14,C 8,C 1,C 2) 179.27 -0.000060 0.10 179.37 + 65. D(H 14,C 8,C 1,O 0) 2.08 -0.000122 -0.07 2.01 + 66. D(C 5,C 8,C 1,C 2) -0.27 -0.000033 0.03 -0.24 + 67. D(C 5,C 8,C 1,O 0) -177.45 -0.000094 -0.14 -177.60 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.396 %) +Internal coordinates : 0.000 s ( 0.458 %) +B/P matrices and projection : 0.000 s ( 9.583 %) +Hessian update/contruction : 0.000 s ( 3.792 %) +Making the step : 0.000 s ( 8.146 %) +Converting the step to Cartesian: 0.000 s ( 1.271 %) +Storing new data : 0.000 s ( 0.604 %) +Checking convergence : 0.000 s ( 0.750 %) +Final printing : 0.004 s (74.958 %) +Total time : 0.005 s + +Time for energy+gradient : 4.238 s +Time for complete geometry iter : 4.827 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.275340 -1.577896 0.586920 + C -1.294028 -0.658479 0.260995 + C -1.627037 0.665172 -0.080683 + C -0.620782 1.598939 -0.372450 + C 0.724173 1.224305 -0.309601 + C 1.061741 -0.096316 0.046347 + C 2.487519 -0.507020 0.121918 + O 3.433574 0.222238 -0.124556 + C 0.054356 -1.035295 0.326044 + H -2.848311 -1.684349 -0.196084 + H -2.688937 0.953286 -0.104393 + H -0.894854 2.629986 -0.640120 + H 1.542668 1.926288 -0.523971 + H 2.636084 -1.591098 0.405448 + H 0.309173 -2.069762 0.604186 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.299769 -2.981792 1.109118 + 1 C 6.0000 0 12.011 -2.445358 -1.244345 0.493209 + 2 C 6.0000 0 12.011 -3.074654 1.256993 -0.152468 + 3 C 6.0000 0 12.011 -1.173107 3.021558 -0.703829 + 4 C 6.0000 0 12.011 1.368489 2.313601 -0.585061 + 5 C 6.0000 0 12.011 2.006399 -0.182011 0.087583 + 6 C 6.0000 0 12.011 4.700730 -0.958129 0.230392 + 7 O 8.0000 0 15.999 6.488515 0.419969 -0.235376 + 8 C 6.0000 0 12.011 0.102718 -1.956423 0.616134 + 9 H 1.0000 0 1.008 -5.382527 -3.182958 -0.370546 + 10 H 1.0000 0 1.008 -5.081354 1.801450 -0.197273 + 11 H 1.0000 0 1.008 -1.691029 4.969953 -1.209652 + 12 H 1.0000 0 1.008 2.915221 3.640156 -0.990163 + 13 H 1.0000 0 1.008 4.981477 -3.006740 0.766186 + 14 H 1.0000 0 1.008 0.584253 -3.911283 1.141745 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.383665019750 0.00000000 0.00000000 + C 2 1 0 1.407014571817 120.96113059 0.00000000 + C 3 2 1 1.403424344342 120.44530582 178.18088855 + C 4 3 2 1.397570649118 120.15246465 359.21001725 + C 5 4 3 1.408790482963 119.55382865 0.09514562 + C 6 5 4 1.485675665978 120.12896572 180.22271557 + O 7 6 5 1.219666826996 124.66841999 358.91026953 + C 2 1 3 1.401556442383 119.51981873 177.31758402 + H 1 2 3 0.976075170659 107.44730433 61.89458177 + H 3 2 1 1.100546550684 118.67752926 358.76620184 + H 4 3 2 1.099917870366 119.71078266 179.87709169 + H 5 4 3 1.099394843539 122.44819389 180.40999716 + H 7 6 5 1.130348027627 113.82971775 180.64505960 + H 9 2 1 1.101097936362 119.14038642 2.01019629 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.614747948415 0.00000000 0.00000000 + C 2 1 0 2.658872207171 120.96113059 0.00000000 + C 3 2 1 2.652087660484 120.44530582 178.18088855 + C 4 3 2 2.641025779639 120.15246465 359.21001725 + C 5 4 3 2.662228192876 119.55382865 0.09514562 + C 6 5 4 2.807520132530 120.12896572 180.22271557 + O 7 6 5 2.304836277652 124.66841999 358.91026953 + C 2 1 3 2.648557837337 119.51981873 177.31758402 + H 1 2 3 1.844514758665 107.44730433 61.89458177 + H 3 2 1 2.079731578425 118.67752926 358.76620184 + H 4 3 2 2.078543544797 119.71078266 179.87709169 + H 5 4 3 2.077555167334 122.44819389 180.40999716 + H 7 6 5 2.136048208232 113.82971775 180.64505960 + H 9 2 1 2.080773546349 119.14038642 2.01019629 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2435 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6562 + la=0 lb=0: 721 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.548353942841 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.763e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73648 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +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: 19.9 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: 9.3 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 -419.9871569639916515 0.00e+00 9.56e-04 1.41e-02 2.69e-02 0.700 0.1 + 2 -419.9878688304570460 -7.12e-04 8.67e-04 1.26e-02 1.99e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9884016881984508 -5.33e-04 6.63e-04 9.16e-03 1.43e-02 0.700 0.1 + 4 -419.9887735047288970 -3.72e-04 1.62e-03 2.18e-02 1.01e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9896362744937051 -8.63e-04 7.43e-05 4.95e-04 2.45e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9896370387423303 -7.64e-07 7.03e-05 4.54e-04 9.42e-05 0.1 + 7 -419.9896368978886585 1.41e-07 4.70e-05 3.08e-04 1.30e-04 0.1 + 8 -419.9896373403541929 -4.42e-07 3.48e-05 3.54e-04 6.07e-05 0.1 + 9 -419.9896372326778646 1.08e-07 2.39e-05 2.41e-04 9.28e-05 0.1 + 10 -419.9896373882180569 -1.56e-07 1.02e-05 6.64e-05 8.42e-06 0.1 + 11 -419.9896373879801104 2.38e-10 4.26e-06 3.80e-05 1.35e-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 : -419.98963739258829 Eh -11428.49905 eV + +Components: +Nuclear Repulsion : 396.54835394284055 Eh 10790.62930 eV +Electronic Energy : -816.53799133542884 Eh -22219.12834 eV +One Electron Energy: -1356.40462741743272 Eh -36909.64636 eV +Two Electron Energy: 539.86663608200388 Eh 14690.51802 eV + +Virial components: +Potential Energy : -836.04855410047799 Eh -22750.03775 eV +Kinetic Energy : 416.05891670788964 Eh 11321.53870 eV +Virial Ratio : 2.00944750978011 + +DFT components: +N(Alpha) : 31.999987834773 electrons +N(Beta) : 31.999987834773 electrons +N(Total) : 63.999975669546 electrons +E(X) : -54.611787763184 Eh +E(C) : -2.144384007407 Eh +E(XC) : -56.756171770592 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.3795e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7982e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2588e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4540e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3458e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7283e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015276065 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.004913457362 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291264 -0.000250712 0.000056178 + 2 C : -0.000259851 -0.000140531 0.000046331 + 3 C : -0.000270768 0.000129870 -0.000022601 + 4 C : -0.000134722 0.000357187 -0.000091881 + 5 C : 0.000076533 0.000263588 -0.000073923 + 6 C : 0.000225329 -0.000020246 0.000001030 + 7 C : 0.000369537 -0.000122375 0.000023677 + 8 O : 0.000346147 0.000000258 -0.000011921 + 9 C : -0.000038279 -0.000241541 0.000072793 + 10 H : -0.000056991 -0.000053006 0.000014943 + 11 H : -0.000105463 0.000044190 -0.000004459 + 12 H : -0.000032667 0.000110340 -0.000028933 + 13 H : 0.000064807 0.000092334 -0.000027232 + 14 H : 0.000106903 -0.000041427 0.000008316 + 15 H : 0.000000749 -0.000127930 0.000037681 + +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 ... 0.0010159719 +RMS gradient ... 0.0001514522 +MAX gradient ... 0.0003695368 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.006902288 0.000154408 0.004885304 + 2 C : 0.005784997 0.003200270 -0.002150808 + 3 C : 0.001605503 -0.000287927 0.001661300 + 4 C : -0.000904686 -0.000908149 0.000343905 + 5 C : -0.001165370 -0.000803860 0.000175529 + 6 C : -0.000968214 -0.000353552 -0.001227293 + 7 C : 0.000034289 -0.001051217 0.003857786 + 8 O : 0.000254191 0.000482460 -0.001427607 + 9 C : -0.000105702 0.001991300 -0.002266719 + 10 H : 0.002443252 -0.002243382 -0.002921796 + 11 H : 0.000370550 -0.000379905 0.000071568 + 12 H : 0.000412059 -0.000454994 0.000135654 + 13 H : -0.000005841 -0.000723923 0.000230981 + 14 H : -0.000883852 0.001010522 -0.001429493 + 15 H : 0.000031112 0.000367950 0.000061690 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001051924 0.0000761477 0.0000771964 + +Norm of the Cartesian gradient ... 0.0135600287 +RMS gradient ... 0.0020214097 +MAX gradient ... 0.0069022878 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.395 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.4%) +RI-J Coulomb gradient .... 0.101 sec ( 25.6%) +XC gradient .... 0.246 sec ( 62.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.004913457 Eh +Current gradient norm .... 0.013560029 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 .... 0.973632301 +Lowest eigenvalues of augmented Hessian: + -0.001159666 0.015066387 0.016202233 0.025138792 0.028493252 +Length of the computed step .... 0.234301066 +The final length of the internal step .... 0.234301066 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0286244310 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0363931121 RMS(Int)= 0.0284646762 + Iter 5: RMS(Cart)= 0.0000020636 RMS(Int)= 0.0000017952 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000611664 +Previously predicted energy change .... -0.000403060 +Actually observed energy change .... -0.000872798 +Ratio of predicted to observed change .... 2.165428429 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008727979 0.0000050000 NO + RMS gradient 0.0012032279 0.0001000000 NO + MAX gradient 0.0050110639 0.0003000000 NO + RMS step 0.0286244310 0.0020000000 NO + MAX step 0.1671789285 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.30 + Max(Dihed) 9.58 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) 1.3837 0.005011 -0.0004 1.3832 + 2. B(C 2,C 1) 1.4070 -0.002196 -0.0002 1.4068 + 3. B(C 3,C 2) 1.4034 -0.001949 -0.0005 1.4030 + 4. B(C 4,C 3) 1.3976 -0.001202 -0.0002 1.3974 + 5. B(C 5,C 4) 1.4088 -0.001861 -0.0004 1.4084 + 6. B(C 6,C 5) 1.4857 -0.000642 -0.0001 1.4856 + 7. B(O 7,C 6) 1.2197 0.000773 0.0002 1.2198 + 8. B(C 8,C 5) 1.4053 -0.002371 -0.0005 1.4048 + 9. B(C 8,C 1) 1.4016 -0.001842 -0.0005 1.4011 + 10. B(H 9,O 0) 0.9761 0.001158 0.0003 0.9764 + 11. B(H 10,C 2) 1.1005 -0.000459 0.0002 1.1007 + 12. B(H 11,C 3) 1.0999 -0.000562 -0.0002 1.0997 + 13. B(H 12,C 4) 1.0994 -0.000511 -0.0001 1.0993 + 14. B(H 13,C 6) 1.1303 -0.001443 -0.0006 1.1297 + 15. B(H 14,C 8) 1.1011 -0.000323 -0.0002 1.1009 + 16. A(C 1,O 0,H 9) 107.45 -0.002474 -0.27 107.18 + 17. A(O 0,C 1,C 8) 119.52 0.001490 -0.30 119.22 + 18. A(C 2,C 1,C 8) 119.47 -0.000032 0.05 119.51 + 19. A(O 0,C 1,C 2) 120.96 -0.001454 0.27 121.23 + 20. A(C 1,C 2,C 3) 120.45 0.000219 -0.01 120.43 + 21. A(C 3,C 2,H 10) 120.87 0.000177 -0.11 120.76 + 22. A(C 1,C 2,H 10) 118.68 -0.000396 0.13 118.80 + 23. A(C 2,C 3,H 11) 119.71 0.000494 0.02 119.73 + 24. A(C 2,C 3,C 4) 120.15 -0.000404 -0.02 120.13 + 25. A(C 4,C 3,H 11) 120.13 -0.000090 0.00 120.14 + 26. A(C 5,C 4,H 12) 118.00 -0.000662 -0.06 117.94 + 27. A(C 3,C 4,C 5) 119.55 0.000155 0.00 119.56 + 28. A(C 3,C 4,H 12) 122.45 0.000506 0.06 122.50 + 29. A(C 4,C 5,C 6) 120.13 0.000286 0.00 120.13 + 30. A(C 4,C 5,C 8) 120.32 -0.000160 0.03 120.36 + 31. A(C 6,C 5,C 8) 119.55 -0.000125 -0.04 119.51 + 32. A(C 5,C 6,O 7) 124.67 -0.000289 -0.02 124.64 + 33. A(O 7,C 6,H 13) 121.48 0.000835 0.04 121.52 + 34. A(C 5,C 6,H 13) 113.83 -0.000608 0.01 113.84 + 35. A(C 5,C 8,H 14) 120.81 -0.000219 0.05 120.85 + 36. A(C 1,C 8,C 5) 120.05 0.000223 -0.05 120.00 + 37. A(C 1,C 8,H 14) 119.14 -0.000004 0.01 119.15 + 38. D(C 2,C 1,O 0,H 9) 61.89 0.003514 -9.58 52.32 + 39. D(C 8,C 1,O 0,H 9) -120.79 0.003616 -9.36 -130.15 + 40. D(C 3,C 2,C 1,C 8) 0.86 0.000002 0.11 0.97 + 41. D(H 10,C 2,C 1,O 0) -1.23 0.000120 0.29 -0.94 + 42. D(C 3,C 2,C 1,O 0) 178.18 0.000144 0.32 178.50 + 43. D(H 10,C 2,C 1,C 8) -178.55 -0.000023 0.08 -178.47 + 44. D(C 4,C 3,C 2,C 1) -0.79 0.000046 -0.17 -0.96 + 45. D(H 11,C 3,C 2,H 10) -0.72 0.000047 -0.05 -0.78 + 46. D(H 11,C 3,C 2,C 1) 179.88 0.000025 -0.09 179.79 + 47. D(C 4,C 3,C 2,H 10) 178.61 0.000067 -0.14 178.47 + 48. D(H 12,C 4,C 3,C 2) -179.59 0.000015 0.05 -179.54 + 49. D(H 12,C 4,C 3,H 11) -0.26 0.000040 -0.04 -0.30 + 50. D(C 5,C 4,C 3,H 11) 179.43 -0.000025 -0.00 179.42 + 51. D(C 5,C 4,C 3,C 2) 0.10 -0.000050 0.08 0.18 + 52. D(C 6,C 5,C 4,C 3) -179.78 0.000103 -0.06 -179.84 + 53. D(C 8,C 5,C 4,H 12) -179.78 -0.000052 0.10 -179.68 + 54. D(C 8,C 5,C 4,C 3) 0.52 0.000007 0.07 0.59 + 55. D(C 6,C 5,C 4,H 12) -0.08 0.000044 -0.02 -0.10 + 56. D(H 13,C 6,C 5,C 8) 0.35 0.001177 0.10 0.45 + 57. D(H 13,C 6,C 5,C 4) -179.35 0.001081 0.23 -179.13 + 58. D(O 7,C 6,C 5,C 8) 178.61 -0.001121 -0.24 178.38 + 59. D(O 7,C 6,C 5,C 4) -1.09 -0.001217 -0.11 -1.20 + 60. D(H 14,C 8,C 5,C 6) 0.25 -0.000020 -0.10 0.15 + 61. D(H 14,C 8,C 5,C 4) 179.95 0.000077 -0.23 179.72 + 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000060 0.00 179.85 + 63. D(C 1,C 8,C 5,C 4) -0.45 0.000037 -0.13 -0.57 + 64. D(H 14,C 8,C 1,C 2) 179.37 -0.000080 0.14 179.51 + 65. D(H 14,C 8,C 1,O 0) 2.01 -0.000141 -0.08 1.93 + 66. D(C 5,C 8,C 1,C 2) -0.24 -0.000040 0.04 -0.20 + 67. D(C 5,C 8,C 1,O 0) -177.60 -0.000101 -0.18 -177.78 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.320 %) +Internal coordinates : 0.000 s ( 0.363 %) +B/P matrices and projection : 0.000 s ( 7.385 %) +Hessian update/contruction : 0.000 s ( 3.159 %) +Making the step : 0.000 s ( 6.489 %) +Converting the step to Cartesian: 0.000 s ( 0.896 %) +Storing new data : 0.000 s ( 0.534 %) +Checking convergence : 0.000 s ( 0.512 %) +Final printing : 0.004 s (80.342 %) +Total time : 0.005 s + +Time for energy+gradient : 4.067 s +Time for complete geometry iter : 4.639 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.258394 -1.603394 0.568632 + C -1.285731 -0.672333 0.251822 + C -1.624994 0.650001 -0.087932 + C -0.623229 1.589052 -0.375908 + C 0.723247 1.221634 -0.307566 + C 1.066349 -0.097164 0.048299 + C 2.493822 -0.500637 0.128344 + O 3.436534 0.233808 -0.116322 + C 0.063751 -1.042511 0.321219 + H -2.910638 -1.597738 -0.157915 + H -2.687903 0.934757 -0.114209 + H -0.901655 2.618729 -0.643542 + H 1.539490 1.927226 -0.517899 + H 2.646753 -1.584660 0.407329 + H 0.322599 -2.076769 0.595650 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.267747 -3.029975 1.074559 + 1 C 6.0000 0 12.011 -2.429680 -1.270525 0.475874 + 2 C 6.0000 0 12.011 -3.070794 1.228323 -0.166167 + 3 C 6.0000 0 12.011 -1.177732 3.002873 -0.710364 + 4 C 6.0000 0 12.011 1.366739 2.308554 -0.581215 + 5 C 6.0000 0 12.011 2.015107 -0.183614 0.091271 + 6 C 6.0000 0 12.011 4.712641 -0.946067 0.242535 + 7 O 8.0000 0 15.999 6.494108 0.441833 -0.219817 + 8 C 6.0000 0 12.011 0.120472 -1.970061 0.607015 + 9 H 1.0000 0 1.008 -5.500308 -3.019288 -0.298417 + 10 H 1.0000 0 1.008 -5.079401 1.766435 -0.215825 + 11 H 1.0000 0 1.008 -1.703880 4.948682 -1.216119 + 12 H 1.0000 0 1.008 2.909215 3.641929 -0.978688 + 13 H 1.0000 0 1.008 5.001639 -2.994574 0.769741 + 14 H 1.0000 0 1.008 0.609624 -3.924525 1.125616 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.383226662564 0.00000000 0.00000000 + C 2 1 0 1.406804186032 121.22679651 0.00000000 + C 3 2 1 1.402954466389 120.43263352 178.50036497 + C 4 3 2 1.397377755305 120.13232455 359.03863405 + C 5 4 3 1.408399151985 119.55779634 0.17746572 + C 6 5 4 1.485556279277 120.13369961 180.16059247 + O 7 6 5 1.219826514446 124.63000588 358.80214145 + C 2 1 3 1.401053596605 119.21653746 177.53503215 + H 1 2 3 0.976383341776 107.18217038 52.31675959 + H 3 2 1 1.100705734180 118.80388099 359.05602618 + H 4 3 2 1.099720056915 119.72794633 179.79089669 + H 5 4 3 1.099251015992 122.50446799 180.45631695 + H 7 6 5 1.129746105423 113.82760205 180.87328179 + H 9 2 1 1.100910543479 119.14569830 1.92868742 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.613919573383 0.00000000 0.00000000 + C 2 1 0 2.658474635654 121.22679651 0.00000000 + C 3 2 1 2.651199719838 120.43263352 178.50036497 + C 4 3 2 2.640661263161 120.13232455 359.03863405 + C 5 4 3 2.661488684499 119.55779634 0.17746572 + C 6 5 4 2.807294524360 120.13369961 180.16059247 + O 7 6 5 2.305138043198 124.63000588 358.80214145 + C 2 1 3 2.647607596529 119.21653746 177.53503215 + H 1 2 3 1.845097117680 107.18217038 52.31675959 + H 3 2 1 2.080032391637 118.80388099 359.05602618 + H 4 3 2 2.078169731551 119.72794633 179.79089669 + H 5 4 3 2.077283372659 122.50446799 180.45631695 + H 7 6 5 2.134910740113 113.82760205 180.87328179 + H 9 2 1 2.080419425122 119.14569830 1.92868742 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2434 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6559 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.666230453096 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.755e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73643 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +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: 19.9 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: 9.3 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 -419.9873771928437236 0.00e+00 1.12e-03 1.61e-02 3.08e-02 0.700 0.1 + 2 -419.9883810283048433 -1.00e-03 1.02e-03 1.44e-02 2.27e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9891308639126919 -7.50e-04 7.77e-04 1.04e-02 1.63e-02 0.700 0.1 + 4 -419.9896532960339073 -5.22e-04 1.90e-03 2.48e-02 1.15e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9908654812043096 -1.21e-03 8.75e-05 5.61e-04 3.13e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9908663615077558 -8.80e-07 8.07e-05 5.24e-04 8.94e-05 0.1 + 7 -419.9908659924701624 3.69e-07 5.33e-05 3.44e-04 1.76e-04 0.1 + 8 -419.9908667482887950 -7.56e-07 3.60e-05 3.91e-04 5.82e-05 0.1 + 9 -419.9908665908749299 1.57e-07 2.52e-05 2.78e-04 1.14e-04 0.1 + 10 -419.9908667907218387 -2.00e-07 7.94e-06 4.50e-05 9.11e-06 0.1 + 11 -419.9908667872440446 3.48e-09 4.05e-06 3.96e-05 1.74e-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 : -419.99086679564004 Eh -11428.53250 eV + +Components: +Nuclear Repulsion : 396.66623045309575 Eh 10793.83688 eV +Electronic Energy : -816.65709724873579 Eh -22222.36938 eV +One Electron Energy: -1356.62233152850945 Eh -36915.57039 eV +Two Electron Energy: 539.96523427977365 Eh 14693.20101 eV + +Virial components: +Potential Energy : -836.05251264794708 Eh -22750.14546 eV +Kinetic Energy : 416.06164585230704 Eh 11321.61296 eV +Virial Ratio : 2.00944384319608 + +DFT components: +N(Alpha) : 31.999995826528 electrons +N(Beta) : 31.999995826528 electrons +N(Total) : 63.999991653055 electrons +E(X) : -54.612034530039 Eh +E(C) : -2.144501477184 Eh +E(XC) : -56.756536007223 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4778e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9594e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.0499e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1299e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7372e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1531e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015281207 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.006148002949 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000292251 -0.000249970 0.000055951 + 2 C : -0.000258902 -0.000142150 0.000045034 + 3 C : -0.000271865 0.000127436 -0.000023646 + 4 C : -0.000135686 0.000356830 -0.000091991 + 5 C : 0.000075649 0.000263903 -0.000073069 + 6 C : 0.000225158 -0.000019296 0.000001887 + 7 C : 0.000370110 -0.000120418 0.000025076 + 8 O : 0.000346143 0.000002210 -0.000010860 + 9 C : -0.000036641 -0.000242514 0.000071775 + 10 H : -0.000055422 -0.000053664 0.000015129 + 11 H : -0.000105581 0.000043913 -0.000004967 + 12 H : -0.000033025 0.000110302 -0.000028983 + 13 H : 0.000064575 0.000092619 -0.000026823 + 14 H : 0.000107042 -0.000040958 0.000008589 + 15 H : 0.000000696 -0.000128244 0.000036900 + +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 ... 0.0010159724 +RMS gradient ... 0.0001514522 +MAX gradient ... 0.0003701097 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.007854400 -0.001219125 0.006480216 + 2 C : 0.007314731 0.004581178 -0.002876762 + 3 C : 0.001852158 -0.000394344 0.001905118 + 4 C : -0.001115211 -0.000893829 0.000260987 + 5 C : -0.001511305 -0.001201281 0.000269455 + 6 C : -0.000826342 -0.000193369 -0.001431922 + 7 C : -0.000066693 -0.001350353 0.004638783 + 8 O : 0.000331836 0.000619214 -0.001727214 + 9 C : -0.000431158 0.002292816 -0.002543425 + 10 H : 0.002352757 -0.002005554 -0.003898522 + 11 H : 0.000451009 -0.000501638 0.000148563 + 12 H : 0.000500070 -0.000529827 0.000170856 + 13 H : 0.000028839 -0.000855266 0.000269058 + 14 H : -0.000996945 0.001228536 -0.001709075 + 15 H : -0.000029346 0.000422843 0.000043884 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000967951 0.0000858648 0.0001076988 + +Norm of the Cartesian gradient ... 0.0165763245 +RMS gradient ... 0.0024710526 +MAX gradient ... 0.0078544005 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.492 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.021 sec ( 4.3%) +RI-J Coulomb gradient .... 0.139 sec ( 28.2%) +XC gradient .... 0.291 sec ( 59.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.006148003 Eh +Current gradient norm .... 0.016576324 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.200 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.970564902 +Lowest eigenvalues of augmented Hessian: + -0.001421255 0.015164251 0.016202433 0.025138818 0.028493089 +Length of the computed step .... 0.248143858 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013277 + iter: 5 x= 0.006943 g= 226.555691 f(x)= 0.531576 + iter: 10 x= -0.005475 g= 3.931707 f(x)= 0.001139 +The output lambda is .... -0.005482 (13 iterations) +The final length of the internal step .... 0.200000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0244338889 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0311275448 RMS(Int)= 0.0243921538 + Iter 5: RMS(Cart)= 0.0000008244 RMS(Int)= 0.0000007229 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000719620 +Previously predicted energy change .... -0.000611664 +Actually observed energy change .... -0.001234546 +Ratio of predicted to observed change .... 2.018338379 +New trust radius .... 0.133333333 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012345456 0.0000050000 NO + RMS gradient 0.0014552672 0.0001000000 NO + MAX gradient 0.0066284286 0.0003000000 NO + RMS step 0.0244338889 0.0020000000 NO + MAX step 0.1422735295 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0034 Max(Angles) 0.30 + Max(Dihed) 8.15 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) 1.3832 0.006628 -0.0034 1.3799 + 2. B(C 2,C 1) 1.4068 -0.002637 0.0006 1.4074 + 3. B(C 3,C 2) 1.4030 -0.002274 0.0003 1.4033 + 4. B(C 4,C 3) 1.3974 -0.001356 0.0002 1.3975 + 5. B(C 5,C 4) 1.4084 -0.002255 0.0003 1.4087 + 6. B(C 6,C 5) 1.4856 -0.000773 0.0001 1.4856 + 7. B(O 7,C 6) 1.2198 0.000974 0.0000 1.2198 + 8. B(C 8,C 5) 1.4048 -0.002618 0.0003 1.4051 + 9. B(C 8,C 1) 1.4011 -0.002378 0.0005 1.4016 + 10. B(H 9,O 0) 0.9764 0.001322 -0.0002 0.9762 + 11. B(H 10,C 2) 1.1007 -0.000569 0.0004 1.1011 + 12. B(H 11,C 3) 1.0997 -0.000664 0.0001 1.0998 + 13. B(H 12,C 4) 1.0993 -0.000579 0.0001 1.0994 + 14. B(H 13,C 6) 1.1297 -0.001734 0.0003 1.1300 + 15. B(H 14,C 8) 1.1009 -0.000393 0.0000 1.1009 + 16. A(C 1,O 0,H 9) 107.18 -0.003070 0.26 107.45 + 17. A(O 0,C 1,C 8) 119.22 0.001680 -0.30 118.92 + 18. A(C 2,C 1,C 8) 119.51 0.000092 0.02 119.53 + 19. A(O 0,C 1,C 2) 121.23 -0.001768 0.29 121.51 + 20. A(C 1,C 2,C 3) 120.43 0.000253 -0.02 120.42 + 21. A(C 3,C 2,H 10) 120.76 0.000278 -0.09 120.67 + 22. A(C 1,C 2,H 10) 118.80 -0.000531 0.11 118.91 + 23. A(C 2,C 3,H 11) 119.73 0.000663 -0.05 119.68 + 24. A(C 2,C 3,C 4) 120.13 -0.000611 0.01 120.14 + 25. A(C 4,C 3,H 11) 120.14 -0.000052 0.04 120.17 + 26. A(C 5,C 4,H 12) 117.94 -0.000882 0.05 117.99 + 27. A(C 3,C 4,C 5) 119.56 0.000338 -0.01 119.55 + 28. A(C 3,C 4,H 12) 122.50 0.000543 -0.05 122.46 + 29. A(C 4,C 5,C 6) 120.13 0.000355 -0.01 120.12 + 30. A(C 4,C 5,C 8) 120.36 -0.000305 0.03 120.39 + 31. A(C 6,C 5,C 8) 119.51 -0.000050 -0.01 119.49 + 32. A(C 5,C 6,O 7) 124.63 -0.000422 -0.00 124.63 + 33. A(O 7,C 6,H 13) 121.51 0.000965 -0.05 121.45 + 34. A(C 5,C 6,H 13) 113.83 -0.000631 0.10 113.93 + 35. A(C 5,C 8,H 14) 120.85 -0.000179 0.02 120.87 + 36. A(C 1,C 8,C 5) 120.00 0.000234 -0.03 119.97 + 37. A(C 1,C 8,H 14) 119.15 -0.000055 0.01 119.16 + 38. D(C 2,C 1,O 0,H 9) 52.32 0.003919 -8.15 44.17 + 39. D(C 8,C 1,O 0,H 9) -130.15 0.004016 -8.02 -138.17 + 40. D(C 3,C 2,C 1,C 8) 0.97 0.000033 -0.00 0.97 + 41. D(H 10,C 2,C 1,O 0) -0.94 0.000141 0.11 -0.83 + 42. D(C 3,C 2,C 1,O 0) 178.50 0.000168 0.13 178.63 + 43. D(H 10,C 2,C 1,C 8) -178.47 0.000006 -0.02 -178.49 + 44. D(C 4,C 3,C 2,C 1) -0.96 0.000013 -0.06 -1.02 + 45. D(H 11,C 3,C 2,H 10) -0.78 0.000046 -0.04 -0.81 + 46. D(H 11,C 3,C 2,C 1) 179.79 0.000023 -0.05 179.74 + 47. D(C 4,C 3,C 2,H 10) 178.47 0.000036 -0.04 178.43 + 48. D(H 12,C 4,C 3,C 2) -179.54 0.000038 -0.00 -179.55 + 49. D(H 12,C 4,C 3,H 11) -0.30 0.000033 -0.01 -0.31 + 50. D(C 5,C 4,C 3,H 11) 179.42 -0.000049 0.05 179.47 + 51. D(C 5,C 4,C 3,C 2) 0.18 -0.000044 0.05 0.23 + 52. D(C 6,C 5,C 4,C 3) -179.84 0.000123 -0.07 -179.91 + 53. D(C 8,C 5,C 4,H 12) -179.68 -0.000045 0.07 -179.61 + 54. D(C 8,C 5,C 4,C 3) 0.59 0.000030 0.01 0.60 + 55. D(C 6,C 5,C 4,H 12) -0.11 0.000048 -0.01 -0.12 + 56. D(H 13,C 6,C 5,C 8) 0.45 0.001392 -0.11 0.34 + 57. D(H 13,C 6,C 5,C 4) -179.13 0.001301 -0.02 -179.15 + 58. D(O 7,C 6,C 5,C 8) 178.38 -0.001362 0.06 178.44 + 59. D(O 7,C 6,C 5,C 4) -1.20 -0.001453 0.15 -1.05 + 60. D(H 14,C 8,C 5,C 6) 0.14 -0.000029 -0.07 0.07 + 61. D(H 14,C 8,C 5,C 4) 179.72 0.000065 -0.15 179.57 + 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000085 0.01 179.86 + 63. D(C 1,C 8,C 5,C 4) -0.57 0.000009 -0.07 -0.64 + 64. D(H 14,C 8,C 1,C 2) 179.51 -0.000093 0.15 179.66 + 65. D(H 14,C 8,C 1,O 0) 1.93 -0.000140 0.02 1.95 + 66. D(C 5,C 8,C 1,C 2) -0.21 -0.000037 0.07 -0.14 + 67. D(C 5,C 8,C 1,O 0) -177.78 -0.000085 -0.07 -177.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.321 %) +Internal coordinates : 0.000 s ( 0.321 %) +B/P matrices and projection : 0.000 s ( 7.156 %) +Hessian update/contruction : 0.000 s ( 2.813 %) +Making the step : 0.001 s (11.140 %) +Converting the step to Cartesian: 0.000 s ( 0.774 %) +Storing new data : 0.000 s ( 0.378 %) +Checking convergence : 0.000 s ( 0.434 %) +Final printing : 0.004 s (76.662 %) +Total time : 0.005 s + +Time for energy+gradient : 4.193 s +Time for complete geometry iter : 4.782 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.243729 -1.622686 0.548553 + C -1.280741 -0.683741 0.240243 + C -1.624108 0.638736 -0.097234 + C -0.624474 1.582474 -0.378758 + C 0.723328 1.220375 -0.305118 + C 1.070096 -0.098377 0.048503 + C 2.498911 -0.496458 0.132486 + O 3.439420 0.243343 -0.104492 + C 0.070297 -1.049301 0.313793 + H -2.960606 -1.533084 -0.107907 + H -2.687905 0.921317 -0.127517 + H -0.906616 2.611518 -0.645353 + H 1.537087 1.930429 -0.510572 + H 2.656914 -1.580563 0.409504 + H 0.332128 -2.083984 0.583867 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.240033 -3.066432 1.036616 + 1 C 6.0000 0 12.011 -2.420249 -1.292082 0.453994 + 2 C 6.0000 0 12.011 -3.069120 1.207037 -0.183746 + 3 C 6.0000 0 12.011 -1.180085 2.990443 -0.715748 + 4 C 6.0000 0 12.011 1.366891 2.306175 -0.576589 + 5 C 6.0000 0 12.011 2.022187 -0.185906 0.091658 + 6 C 6.0000 0 12.011 4.722257 -0.938169 0.250361 + 7 O 8.0000 0 15.999 6.499561 0.459852 -0.197460 + 8 C 6.0000 0 12.011 0.132843 -1.982891 0.592982 + 9 H 1.0000 0 1.008 -5.594734 -2.897108 -0.203914 + 10 H 1.0000 0 1.008 -5.079405 1.741037 -0.240972 + 11 H 1.0000 0 1.008 -1.713255 4.935054 -1.219541 + 12 H 1.0000 0 1.008 2.904673 3.647982 -0.964841 + 13 H 1.0000 0 1.008 5.020840 -2.986832 0.773850 + 14 H 1.0000 0 1.008 0.627630 -3.938159 1.103349 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.379862036689 0.00000000 0.00000000 + C 2 1 0 1.407386760092 121.51489806 0.00000000 + C 3 2 1 1.403269496109 120.41512144 178.62303875 + C 4 3 2 1.397536518296 120.14485844 358.98133695 + C 5 4 3 1.408688830149 119.55025932 0.23207070 + C 6 5 4 1.485608738872 120.11875748 180.08745631 + O 7 6 5 1.219844805970 124.61376500 358.94900649 + C 2 1 3 1.401552058406 118.91602205 177.66829098 + H 1 2 3 0.976156061737 107.44559506 44.16584973 + H 3 2 1 1.101105043199 118.91123549 359.16566943 + H 4 3 2 1.099822075569 119.67854528 179.73996652 + H 5 4 3 1.099359912118 122.45765144 180.45130754 + H 7 6 5 1.130039493928 113.91618023 180.84895126 + H 9 2 1 1.100938503850 119.16030858 1.94238470 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.607561351938 0.00000000 0.00000000 + C 2 1 0 2.659575541081 121.51489806 0.00000000 + C 3 2 1 2.651795039732 120.41512144 178.62303875 + C 4 3 2 2.640961281734 120.14485844 358.98133695 + C 5 4 3 2.662036096896 119.55025932 0.23207070 + C 6 5 4 2.807393658629 120.11875748 180.08745631 + O 7 6 5 2.305172609170 124.61376500 358.94900649 + C 2 1 3 2.648549552820 118.91602205 177.66829098 + H 1 2 3 1.844667620651 107.44559506 44.16584973 + H 3 2 1 2.080786976326 118.91123549 359.16566943 + H 4 3 2 2.078362518867 119.67854528 179.73996652 + H 5 4 3 2.077489156515 122.45765144 180.45130754 + H 7 6 5 2.135465164040 113.91618023 180.84895126 + H 9 2 1 2.080472262566 119.16030858 1.94238470 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2434 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6558 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.715799209125 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.763e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73637 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +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: 19.9 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: 9.3 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 -419.9895285433236154 0.00e+00 9.61e-04 1.22e-02 2.33e-02 0.700 0.1 + 2 -419.9902676565732804 -7.39e-04 8.76e-04 1.08e-02 1.70e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9908200308391883 -5.52e-04 6.65e-04 7.84e-03 1.22e-02 0.700 0.1 + 4 -419.9912051441106655 -3.85e-04 1.62e-03 1.86e-02 8.60e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9920972766615819 -8.92e-04 6.85e-05 4.23e-04 2.22e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9920978210453200 -5.44e-07 6.21e-05 4.19e-04 5.96e-05 0.1 + 7 -419.9920976307064961 1.90e-07 4.08e-05 3.51e-04 1.46e-04 0.1 + 8 -419.9920980141025098 -3.83e-07 3.06e-05 2.79e-04 5.10e-05 0.1 + 9 -419.9920979214353451 9.27e-08 2.00e-05 1.76e-04 6.89e-05 0.1 + 10 -419.9920980509405695 -1.30e-07 7.44e-06 4.86e-05 6.53e-06 0.1 + 11 -419.9920980499361463 1.00e-09 3.27e-06 3.15e-05 1.09e-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 : -419.99209805566790 Eh -11428.56601 eV + +Components: +Nuclear Repulsion : 396.71579920912535 Eh 10795.18571 eV +Electronic Energy : -816.70789726479325 Eh -22223.75172 eV +One Electron Energy: -1356.70907230220155 Eh -36917.93073 eV +Two Electron Energy: 540.00117503740830 Eh 14694.17901 eV + +Virial components: +Potential Energy : -836.04876774977060 Eh -22750.04356 eV +Kinetic Energy : 416.05666969410271 Eh 11321.47756 eV +Virial Ratio : 2.00945887579319 + +DFT components: +N(Alpha) : 31.999998407955 electrons +N(Beta) : 31.999998407955 electrons +N(Total) : 63.999996815909 electrons +E(X) : -54.611016694529 Eh +E(C) : -2.144532281463 Eh +E(XC) : -56.755548975991 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0044e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1476e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2664e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2230e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0870e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9324e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015281548 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.007379603540 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000292623 -0.000249810 0.000056680 + 2 C : -0.000258261 -0.000143618 0.000043498 + 3 C : -0.000272905 0.000125727 -0.000024823 + 4 C : -0.000136262 0.000356824 -0.000091899 + 5 C : 0.000075323 0.000264512 -0.000072086 + 6 C : 0.000225323 -0.000018617 0.000002565 + 7 C : 0.000370492 -0.000119023 0.000026247 + 8 O : 0.000346061 0.000003719 -0.000009201 + 9 C : -0.000035759 -0.000243785 0.000070259 + 10 H : -0.000054360 -0.000053994 0.000014702 + 11 H : -0.000105654 0.000043784 -0.000005655 + 12 H : -0.000033237 0.000110259 -0.000028877 + 13 H : 0.000064268 0.000092987 -0.000026286 + 14 H : 0.000107075 -0.000040477 0.000008904 + 15 H : 0.000000519 -0.000128489 0.000035974 + +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 ... 0.0010163812 +RMS gradient ... 0.0001515132 +MAX gradient ... 0.0003704917 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.007402856 -0.001375270 0.006560989 + 2 C : 0.007334668 0.004510262 -0.002897958 + 3 C : 0.001520556 -0.000318558 0.001924161 + 4 C : -0.001023328 -0.000528824 0.000102516 + 5 C : -0.001487461 -0.001400229 0.000322896 + 6 C : -0.000295529 0.000078344 -0.001308397 + 7 C : -0.000242396 -0.001332800 0.004294358 + 8 O : 0.000358360 0.000613223 -0.001605877 + 9 C : -0.000802389 0.001914267 -0.002398298 + 10 H : 0.001991994 -0.001891000 -0.004040640 + 11 H : 0.000367870 -0.000543912 0.000218266 + 12 H : 0.000443820 -0.000451339 0.000154756 + 13 H : 0.000067051 -0.000721979 0.000219566 + 14 H : -0.000789826 0.001107664 -0.001566918 + 15 H : -0.000040534 0.000340152 0.000020581 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000693159 0.0000726564 0.0000716349 + +Norm of the Cartesian gradient ... 0.0160936693 +RMS gradient ... 0.0023991026 +MAX gradient ... 0.0074028562 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.465 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.4%) +RI-J Coulomb gradient .... 0.135 sec ( 29.1%) +XC gradient .... 0.275 sec ( 59.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.007379604 Eh +Current gradient norm .... 0.016093669 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.133 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.967678586 +Lowest eigenvalues of augmented Hessian: + -0.001461129 0.015274611 0.016202680 0.025138948 0.028493011 +Length of the computed step .... 0.260610028 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013277 + iter: 5 x= 0.006764 g= 247.251122 f(x)= 0.611218 + iter: 10 x= -0.017215 g= 1.499130 f(x)= 0.005142 + iter: 15 x= -0.017981 g= 0.997690 f(x)= 0.000000 +The output lambda is .... -0.017981 (15 iterations) +The final length of the internal step .... 0.133333333 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0162892592 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0206569781 RMS(Int)= 0.0163055641 + Iter 5: RMS(Cart)= 0.0000000750 RMS(Int)= 0.0000000654 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000606629 +Previously predicted energy change .... -0.000719620 +Actually observed energy change .... -0.001231601 +Ratio of predicted to observed change .... 1.711459045 +New trust radius .... 0.100000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012316006 0.0000050000 NO + RMS gradient 0.0013862651 0.0001000000 NO + MAX gradient 0.0065603766 0.0003000000 NO + RMS step 0.0162892592 0.0020000000 NO + MAX step 0.0943035939 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0046 Max(Angles) 0.43 + Max(Dihed) 5.40 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) 1.3799 0.006560 -0.0046 1.3753 + 2. B(C 2,C 1) 1.4074 -0.002380 0.0010 1.4084 + 3. B(C 3,C 2) 1.4033 -0.001946 0.0007 1.4040 + 4. B(C 4,C 3) 1.3975 -0.001078 0.0003 1.3978 + 5. B(C 5,C 4) 1.4087 -0.002022 0.0007 1.4094 + 6. B(C 6,C 5) 1.4856 -0.000688 0.0002 1.4858 + 7. B(O 7,C 6) 1.2198 0.000959 -0.0001 1.2197 + 8. B(C 8,C 5) 1.4051 -0.002068 0.0006 1.4057 + 9. B(C 8,C 1) 1.4016 -0.002300 0.0011 1.4026 + 10. B(H 9,O 0) 0.9762 0.001084 -0.0004 0.9757 + 11. B(H 10,C 2) 1.1011 -0.000501 0.0004 1.1015 + 12. B(H 11,C 3) 1.0998 -0.000574 0.0003 1.1001 + 13. B(H 12,C 4) 1.0994 -0.000458 0.0002 1.0995 + 14. B(H 13,C 6) 1.1300 -0.001556 0.0008 1.1309 + 15. B(H 14,C 8) 1.1009 -0.000324 0.0001 1.1011 + 16. A(C 1,O 0,H 9) 107.45 -0.002576 0.43 107.87 + 17. A(O 0,C 1,C 8) 118.92 0.001614 -0.25 118.67 + 18. A(C 2,C 1,C 8) 119.53 0.000263 -0.02 119.51 + 19. A(O 0,C 1,C 2) 121.51 -0.001876 0.27 121.78 + 20. A(C 1,C 2,C 3) 120.42 0.000202 -0.01 120.40 + 21. A(C 3,C 2,H 10) 120.67 0.000386 -0.07 120.60 + 22. A(C 1,C 2,H 10) 118.91 -0.000588 0.09 119.00 + 23. A(C 2,C 3,H 11) 119.68 0.000672 -0.08 119.60 + 24. A(C 2,C 3,C 4) 120.14 -0.000705 0.05 120.19 + 25. A(C 4,C 3,H 11) 120.17 0.000033 0.03 120.21 + 26. A(C 5,C 4,H 12) 117.99 -0.000879 0.11 118.10 + 27. A(C 3,C 4,C 5) 119.55 0.000503 -0.04 119.51 + 28. A(C 3,C 4,H 12) 122.46 0.000376 -0.07 122.38 + 29. A(C 4,C 5,C 6) 120.12 0.000353 -0.03 120.09 + 30. A(C 4,C 5,C 8) 120.38 -0.000431 0.04 120.42 + 31. A(C 6,C 5,C 8) 119.49 0.000078 -0.01 119.48 + 32. A(C 5,C 6,O 7) 124.61 -0.000473 0.02 124.64 + 33. A(O 7,C 6,H 13) 121.44 0.000801 -0.09 121.35 + 34. A(C 5,C 6,H 13) 113.92 -0.000402 0.10 114.01 + 35. A(C 5,C 8,H 14) 120.87 -0.000120 0.00 120.88 + 36. A(C 1,C 8,C 5) 119.97 0.000167 -0.01 119.95 + 37. A(C 1,C 8,H 14) 119.16 -0.000048 0.01 119.17 + 38. D(C 2,C 1,O 0,H 9) 44.17 0.003988 -5.40 38.76 + 39. D(C 8,C 1,O 0,H 9) -138.17 0.004032 -5.31 -143.48 + 40. D(C 3,C 2,C 1,C 8) 0.97 0.000060 -0.06 0.91 + 41. D(H 10,C 2,C 1,O 0) -0.83 0.000123 0.01 -0.83 + 42. D(C 3,C 2,C 1,O 0) 178.62 0.000134 0.03 178.65 + 43. D(H 10,C 2,C 1,C 8) -178.49 0.000049 -0.08 -178.57 + 44. D(C 4,C 3,C 2,C 1) -1.02 -0.000016 0.02 -1.00 + 45. D(H 11,C 3,C 2,H 10) -0.81 0.000023 0.00 -0.81 + 46. D(H 11,C 3,C 2,C 1) 179.74 0.000017 -0.02 179.72 + 47. D(C 4,C 3,C 2,H 10) 178.43 -0.000010 0.04 178.47 + 48. D(H 12,C 4,C 3,C 2) -179.55 0.000045 -0.02 -179.57 + 49. D(H 12,C 4,C 3,H 11) -0.31 0.000016 0.01 -0.30 + 50. D(C 5,C 4,C 3,H 11) 179.47 -0.000064 0.07 179.53 + 51. D(C 5,C 4,C 3,C 2) 0.23 -0.000036 0.03 0.26 + 52. D(C 6,C 5,C 4,C 3) -179.91 0.000118 -0.06 -179.97 + 53. D(C 8,C 5,C 4,H 12) -179.61 -0.000028 0.03 -179.59 + 54. D(C 8,C 5,C 4,C 3) 0.60 0.000046 -0.03 0.57 + 55. D(C 6,C 5,C 4,H 12) -0.12 0.000043 -0.01 -0.13 + 56. D(H 13,C 6,C 5,C 8) 0.34 0.001267 -0.22 0.12 + 57. D(H 13,C 6,C 5,C 4) -179.15 0.001199 -0.19 -179.34 + 58. D(O 7,C 6,C 5,C 8) 178.44 -0.001268 0.24 178.69 + 59. D(O 7,C 6,C 5,C 4) -1.05 -0.001336 0.28 -0.77 + 60. D(H 14,C 8,C 5,C 6) 0.07 -0.000029 -0.03 0.04 + 61. D(H 14,C 8,C 5,C 4) 179.56 0.000043 -0.06 179.50 + 62. D(C 1,C 8,C 5,C 6) 179.86 -0.000083 0.01 179.88 + 63. D(C 1,C 8,C 5,C 4) -0.64 -0.000011 -0.02 -0.66 + 64. D(H 14,C 8,C 1,C 2) 179.66 -0.000091 0.11 179.77 + 65. D(H 14,C 8,C 1,O 0) 1.94 -0.000082 0.02 1.96 + 66. D(C 5,C 8,C 1,C 2) -0.14 -0.000038 0.06 -0.08 + 67. D(C 5,C 8,C 1,O 0) -177.85 -0.000029 -0.03 -177.88 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.005 %) +Internal coordinates : 0.000 s ( 1.234 %) +B/P matrices and projection : 0.001 s (28.405 %) +Hessian update/contruction : 0.000 s ( 8.821 %) +Making the step : 0.001 s (19.264 %) +Converting the step to Cartesian: 0.000 s ( 0.891 %) +Storing new data : 0.000 s ( 0.526 %) +Checking convergence : 0.000 s ( 0.548 %) +Final printing : 0.002 s (39.260 %) +Total time : 0.004 s + +Time for energy+gradient : 4.208 s +Time for complete geometry iter : 4.810 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.233299 -1.634078 0.533199 + C -1.279015 -0.690979 0.231095 + C -1.624224 0.632509 -0.104719 + C -0.624844 1.579241 -0.380488 + C 0.723924 1.220376 -0.303385 + C 1.072257 -0.099398 0.047591 + C 2.501929 -0.494611 0.133933 + O 3.441567 0.248919 -0.093925 + C 0.073672 -1.054049 0.307278 + H -2.990551 -1.496616 -0.066545 + H -2.688499 0.914534 -0.138893 + H -0.909492 2.608179 -0.645907 + H 1.535687 1.934086 -0.505039 + H 2.663594 -1.578844 0.411774 + H 0.337294 -2.089268 0.574031 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.220323 -3.087960 1.007601 + 1 C 6.0000 0 12.011 -2.416988 -1.305760 0.436707 + 2 C 6.0000 0 12.011 -3.069338 1.195269 -0.197891 + 3 C 6.0000 0 12.011 -1.180785 2.984332 -0.719018 + 4 C 6.0000 0 12.011 1.368018 2.306176 -0.573314 + 5 C 6.0000 0 12.011 2.026272 -0.187835 0.089934 + 6 C 6.0000 0 12.011 4.727961 -0.934680 0.253097 + 7 O 8.0000 0 15.999 6.503619 0.470388 -0.177493 + 8 C 6.0000 0 12.011 0.139220 -1.991865 0.580671 + 9 H 1.0000 0 1.008 -5.651323 -2.828194 -0.125753 + 10 H 1.0000 0 1.008 -5.080528 1.728218 -0.262469 + 11 H 1.0000 0 1.008 -1.718690 4.928745 -1.220586 + 12 H 1.0000 0 1.008 2.902029 3.654893 -0.954385 + 13 H 1.0000 0 1.008 5.033464 -2.983583 0.778139 + 14 H 1.0000 0 1.008 0.637394 -3.948144 1.084761 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.375267749516 0.00000000 0.00000000 + C 2 1 0 1.408389095116 121.78388598 0.00000000 + C 3 2 1 1.403961447061 120.40025058 178.64556702 + C 4 3 2 1.397821389236 120.19152107 358.99781502 + C 5 4 3 1.409369617697 119.51354170 0.26147607 + C 6 5 4 1.485803392501 120.09089256 180.02644195 + O 7 6 5 1.219702642877 124.62991343 359.22567869 + C 2 1 3 1.402635480032 118.66850759 177.75862642 + H 1 2 3 0.975715664669 107.87198789 38.76331071 + H 3 2 1 1.101539254441 118.99990806 359.17055311 + H 4 3 2 1.100084434462 119.59876055 179.72162763 + H 5 4 3 1.099548753696 122.38481232 180.42635897 + H 7 6 5 1.130880590081 114.00725363 180.65638967 + H 9 2 1 1.101058948647 119.17172011 1.95831219 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.598879407399 0.00000000 0.00000000 + C 2 1 0 2.661469679770 121.78388598 0.00000000 + C 3 2 1 2.653102637530 120.40025058 178.64556702 + C 4 3 2 2.641499609793 120.19152107 358.99781502 + C 5 4 3 2.663322598916 119.51354170 0.26147607 + C 6 5 4 2.807761500678 120.09089256 180.02644195 + O 7 6 5 2.304903959857 124.62991343 359.22567869 + C 2 1 3 2.650596922982 118.66850759 177.75862642 + H 1 2 3 1.843835390801 107.87198789 38.76331071 + H 3 2 1 2.081607516657 118.99990806 359.17055311 + H 4 3 2 2.078858305322 119.59876055 179.72162763 + H 5 4 3 2.077846015380 122.38481232 180.42635897 + H 7 6 5 2.137054605420 114.00725363 180.65638967 + H 9 2 1 2.080699870246 119.17172011 1.95831219 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2434 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6557 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 874 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.720450999064 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.778e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73642 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9918001106622114 0.00e+00 6.54e-04 7.78e-03 1.55e-02 0.700 0.1 + 2 -419.9921359066363493 -3.36e-04 5.93e-04 7.00e-03 1.14e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9923871072885504 -2.51e-04 4.48e-04 5.10e-03 8.20e-03 0.700 0.1 + 4 -419.9925624122689669 -1.75e-04 1.09e-03 1.21e-02 5.78e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9929680643593883 -4.06e-04 4.17e-05 3.08e-04 1.51e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9929682848866150 -2.21e-07 4.66e-05 4.66e-04 4.35e-05 0.1 + 7 -419.9929681358768221 1.49e-07 2.99e-05 3.57e-04 1.62e-04 0.1 + 8 -419.9929683670238774 -2.31e-07 1.52e-05 1.10e-04 1.47e-05 0.1 + 9 -419.9929683648842911 2.14e-09 6.42e-06 6.77e-05 2.23e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99296837579379 Eh -11428.58969 eV + +Components: +Nuclear Repulsion : 396.72045099906404 Eh 10795.31229 eV +Electronic Energy : -816.71341937485784 Eh -22223.90198 eV +One Electron Energy: -1356.71205773373708 Eh -36918.01197 eV +Two Electron Energy: 539.99863835887925 Eh 14694.10998 eV + +Virial components: +Potential Energy : -836.04217719496614 Eh -22749.86422 eV +Kinetic Energy : 416.04920881917241 Eh 11321.27453 eV +Virial Ratio : 2.00947906995861 + +DFT components: +N(Alpha) : 31.999995219051 electrons +N(Beta) : 31.999995219051 electrons +N(Total) : 63.999990438101 electrons +E(X) : -54.609647801977 Eh +E(C) : -2.144519059430 Eh +E(XC) : -56.754166861407 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.1396e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.7654e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.4244e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5118e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2312e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.7805e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015279327 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.008247702975 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000292474 -0.000250182 0.000057568 + 2 C : -0.000258001 -0.000144672 0.000042346 + 3 C : -0.000273671 0.000124845 -0.000025697 + 4 C : -0.000136497 0.000357023 -0.000091726 + 5 C : 0.000075418 0.000265232 -0.000071390 + 6 C : 0.000225636 -0.000018195 0.000002917 + 7 C : 0.000370681 -0.000118311 0.000026913 + 8 O : 0.000345973 0.000004542 -0.000007667 + 9 C : -0.000035520 -0.000244875 0.000068956 + 10 H : -0.000053872 -0.000054002 0.000014198 + 11 H : -0.000105690 0.000043812 -0.000006249 + 12 H : -0.000033323 0.000110213 -0.000028723 + 13 H : 0.000063981 0.000093312 -0.000025856 + 14 H : 0.000107045 -0.000040123 0.000009162 + 15 H : 0.000000314 -0.000128621 0.000035249 + +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 ... 0.0010170020 +RMS gradient ... 0.0001516057 +MAX gradient ... 0.0003706808 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.006045464 -0.000396480 0.005867007 + 2 C : 0.006006796 0.003263528 -0.002488866 + 3 C : 0.000949204 -0.000089640 0.001823725 + 4 C : -0.000775710 -0.000140596 -0.000030836 + 5 C : -0.001210125 -0.001261268 0.000300630 + 6 C : 0.000189974 0.000264792 -0.001000381 + 7 C : -0.000308108 -0.001021183 0.003259856 + 8 O : 0.000292235 0.000470277 -0.001220245 + 9 C : -0.000987069 0.001147926 -0.002073747 + 10 H : 0.001743031 -0.001957848 -0.003776164 + 11 H : 0.000218535 -0.000489723 0.000245258 + 12 H : 0.000334283 -0.000301673 0.000111076 + 13 H : 0.000092584 -0.000490877 0.000144490 + 14 H : -0.000481850 0.000788251 -0.001174813 + 15 H : -0.000018317 0.000214515 0.000013010 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000291490 0.0000585492 0.0000252311 + +Norm of the Cartesian gradient ... 0.0133251600 +RMS gradient ... 0.0019863976 +MAX gradient ... 0.0060454638 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.555 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.021 sec ( 3.7%) +RI-J Coulomb gradient .... 0.141 sec ( 25.4%) +XC gradient .... 0.359 sec ( 64.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.008247703 Eh +Current gradient norm .... 0.013325160 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.100 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.760113800 +Lowest eigenvalues of augmented Hessian: + -0.005143574 0.006570376 0.016201378 0.025134690 0.028350292 +Length of the computed step .... 0.854858804 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000635 + iter: 5 x= -0.005930 g= 519.191158 f(x)= 1.303368 + iter: 10 x= -0.044630 g= 1.614187 f(x)= 0.018648 + iter: 15 x= -0.058122 g= 0.320732 f(x)= 0.000000 +The output lambda is .... -0.058122 (16 iterations) +The final length of the internal step .... 0.100000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0122169444 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0153693315 RMS(Int)= 0.7675767723 + Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000114 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000646993 +Previously predicted energy change .... -0.000606629 +Actually observed energy change .... -0.000868099 +Ratio of predicted to observed change .... 1.431022263 +New trust radius .... 0.100000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008680994 0.0000050000 NO + RMS gradient 0.0011276118 0.0001000000 NO + MAX gradient 0.0050584446 0.0003000000 NO + RMS step 0.0122169444 0.0020000000 NO + MAX step 0.0685608490 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0075 Max(Angles) 0.68 + Max(Dihed) 3.93 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 0.005058 -0.0075 1.3677 + 2. B(C 2,C 1) 1.4084 -0.001692 0.0019 1.4103 + 3. B(C 3,C 2) 1.4040 -0.001315 0.0014 1.4053 + 4. B(C 4,C 3) 1.3978 -0.000653 0.0005 1.3983 + 5. B(C 5,C 4) 1.4094 -0.001436 0.0014 1.4108 + 6. B(C 6,C 5) 1.4858 -0.000492 0.0005 1.4863 + 7. B(O 7,C 6) 1.2197 0.000739 -0.0004 1.2193 + 8. B(C 8,C 5) 1.4057 -0.001233 0.0011 1.4068 + 9. B(C 8,C 1) 1.4026 -0.001816 0.0023 1.4049 + 10. B(H 9,O 0) 0.9757 0.000694 -0.0008 0.9749 + 11. B(H 10,C 2) 1.1015 -0.000344 0.0006 1.1021 + 12. B(H 11,C 3) 1.1001 -0.000395 0.0006 1.1006 + 13. B(H 12,C 4) 1.0995 -0.000277 0.0003 1.0999 + 14. B(H 13,C 6) 1.1309 -0.001113 0.0018 1.1327 + 15. B(H 14,C 8) 1.1011 -0.000203 0.0002 1.1013 + 16. A(C 1,O 0,H 9) 107.87 -0.001763 0.68 108.55 + 17. A(O 0,C 1,C 8) 118.67 0.001296 -0.29 118.38 + 18. A(C 2,C 1,C 8) 119.51 0.000378 -0.09 119.42 + 19. A(O 0,C 1,C 2) 121.78 -0.001675 0.37 122.16 + 20. A(C 1,C 2,C 3) 120.40 0.000109 -0.01 120.39 + 21. A(C 3,C 2,H 10) 120.60 0.000427 -0.10 120.49 + 22. A(C 1,C 2,H 10) 119.00 -0.000536 0.12 119.12 + 23. A(C 2,C 3,H 11) 119.60 0.000577 -0.15 119.45 + 24. A(C 2,C 3,C 4) 120.19 -0.000655 0.12 120.31 + 25. A(C 4,C 3,H 11) 120.21 0.000077 0.03 120.23 + 26. A(C 5,C 4,H 12) 118.10 -0.000733 0.21 118.31 + 27. A(C 3,C 4,C 5) 119.51 0.000550 -0.11 119.41 + 28. A(C 3,C 4,H 12) 122.38 0.000183 -0.10 122.28 + 29. A(C 4,C 5,C 6) 120.09 0.000287 -0.06 120.04 + 30. A(C 4,C 5,C 8) 120.42 -0.000443 0.08 120.50 + 31. A(C 6,C 5,C 8) 119.48 0.000156 -0.02 119.46 + 32. A(C 5,C 6,O 7) 124.63 -0.000414 0.07 124.70 + 33. A(O 7,C 6,H 13) 121.35 0.000524 -0.14 121.20 + 34. A(C 5,C 6,H 13) 114.01 -0.000153 0.09 114.10 + 35. A(C 5,C 8,H 14) 120.88 -0.000061 -0.01 120.87 + 36. A(C 1,C 8,C 5) 119.95 0.000059 0.01 119.96 + 37. A(C 1,C 8,H 14) 119.17 0.000001 -0.00 119.17 + 38. D(C 2,C 1,O 0,H 9) 38.76 0.003904 -3.93 34.84 + 39. D(C 8,C 1,O 0,H 9) -143.48 0.003895 -3.86 -147.34 + 40. D(C 3,C 2,C 1,C 8) 0.91 0.000073 -0.09 0.81 + 41. D(H 10,C 2,C 1,O 0) -0.83 0.000091 -0.05 -0.88 + 42. D(C 3,C 2,C 1,O 0) 178.65 0.000083 -0.02 178.62 + 43. D(H 10,C 2,C 1,C 8) -178.57 0.000081 -0.12 -178.69 + 44. D(C 4,C 3,C 2,C 1) -1.00 -0.000033 0.06 -0.95 + 45. D(H 11,C 3,C 2,H 10) -0.81 -0.000003 0.03 -0.78 + 46. D(H 11,C 3,C 2,C 1) 179.72 0.000010 0.00 179.72 + 47. D(C 4,C 3,C 2,H 10) 178.46 -0.000046 0.09 178.55 + 48. D(H 12,C 4,C 3,C 2) -179.57 0.000042 -0.04 -179.61 + 49. D(H 12,C 4,C 3,H 11) -0.30 0.000002 0.02 -0.28 + 50. D(C 5,C 4,C 3,H 11) 179.53 -0.000066 0.07 179.60 + 51. D(C 5,C 4,C 3,C 2) 0.26 -0.000027 0.02 0.28 + 52. D(C 6,C 5,C 4,C 3) -179.97 0.000098 -0.06 -180.04 + 53. D(C 8,C 5,C 4,H 12) -179.59 -0.000015 0.00 -179.59 + 54. D(C 8,C 5,C 4,C 3) 0.57 0.000050 -0.05 0.52 + 55. D(C 6,C 5,C 4,H 12) -0.13 0.000034 -0.01 -0.14 + 56. D(H 13,C 6,C 5,C 8) 0.12 0.000951 -0.40 -0.28 + 57. D(H 13,C 6,C 5,C 4) -179.34 0.000906 -0.38 -179.73 + 58. D(O 7,C 6,C 5,C 8) 178.69 -0.000968 0.44 179.12 + 59. D(O 7,C 6,C 5,C 4) -0.77 -0.001013 0.45 -0.33 + 60. D(H 14,C 8,C 5,C 6) 0.04 -0.000021 -0.00 0.04 + 61. D(H 14,C 8,C 5,C 4) 179.50 0.000028 -0.01 179.48 + 62. D(C 1,C 8,C 5,C 6) 179.88 -0.000066 0.03 179.90 + 63. D(C 1,C 8,C 5,C 4) -0.66 -0.000017 0.01 -0.65 + 64. D(H 14,C 8,C 1,C 2) 179.77 -0.000085 0.08 179.85 + 65. D(H 14,C 8,C 1,O 0) 1.96 -0.000027 0.01 1.97 + 66. D(C 5,C 8,C 1,C 2) -0.08 -0.000040 0.06 -0.02 + 67. D(C 5,C 8,C 1,O 0) -177.89 0.000017 -0.01 -177.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.314 %) +Internal coordinates : 0.000 s ( 0.376 %) +B/P matrices and projection : 0.000 s ( 7.504 %) +Hessian update/contruction : 0.000 s ( 3.533 %) +Making the step : 0.001 s (12.166 %) +Converting the step to Cartesian: 0.000 s ( 0.815 %) +Storing new data : 0.000 s ( 0.460 %) +Checking convergence : 0.000 s ( 0.523 %) +Final printing : 0.004 s (74.310 %) +Total time : 0.005 s + +Time for energy+gradient : 4.128 s +Time for complete geometry iter : 4.715 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.223293 -1.641256 0.520780 + C -1.280216 -0.696266 0.223656 + C -1.625487 0.629503 -0.110942 + C -0.624517 1.578081 -0.381565 + C 0.725345 1.221785 -0.302481 + C 1.073552 -0.100278 0.045736 + C 2.503974 -0.494390 0.133094 + O 3.443850 0.251521 -0.083356 + C 0.075157 -1.057890 0.301279 + H -3.010511 -1.477818 -0.030592 + H -2.689816 0.913136 -0.149098 + H -0.911502 2.607305 -0.645652 + H 1.534906 1.939279 -0.501309 + H 2.668467 -1.578971 0.415168 + H 0.340093 -2.093740 0.565282 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.201416 -3.101525 0.984132 + 1 C 6.0000 0 12.011 -2.419257 -1.315752 0.422648 + 2 C 6.0000 0 12.011 -3.071725 1.189589 -0.209649 + 3 C 6.0000 0 12.011 -1.180166 2.982141 -0.721054 + 4 C 6.0000 0 12.011 1.370704 2.308838 -0.571606 + 5 C 6.0000 0 12.011 2.028719 -0.189498 0.086428 + 6 C 6.0000 0 12.011 4.731825 -0.934262 0.251512 + 7 O 8.0000 0 15.999 6.507933 0.475306 -0.157521 + 8 C 6.0000 0 12.011 0.142027 -1.999123 0.569334 + 9 H 1.0000 0 1.008 -5.689041 -2.792672 -0.057810 + 10 H 1.0000 0 1.008 -5.083016 1.725577 -0.281754 + 11 H 1.0000 0 1.008 -1.722489 4.927092 -1.220105 + 12 H 1.0000 0 1.008 2.900552 3.664706 -0.947338 + 13 H 1.0000 0 1.008 5.042671 -2.983822 0.784555 + 14 H 1.0000 0 1.008 0.642682 -3.956595 1.068227 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.367729906598 0.00000000 0.00000000 + C 2 1 0 1.410259376180 122.15782716 0.00000000 + C 3 2 1 1.405339028552 120.38776549 178.61692521 + C 4 3 2 1.398331218796 120.31122390 359.05322202 + C 5 4 3 1.410798524184 119.40594642 0.27741071 + C 6 5 4 1.486291850980 120.03512712 179.96316266 + O 7 6 5 1.219262375109 124.69619728 359.67425933 + C 2 1 3 1.404932072046 118.38247167 177.82736361 + H 1 2 3 0.974902148356 108.54704769 34.83549701 + H 3 2 1 1.102134287287 119.11570445 359.11500022 + H 4 3 2 1.100638022623 119.45056411 179.72197486 + H 5 4 3 1.099872304249 122.28255144 180.38970093 + H 7 6 5 1.132668995895 114.09877473 180.27276947 + H 9 2 1 1.101304718182 119.17124701 1.96603279 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.584634948644 0.00000000 0.00000000 + C 2 1 0 2.665003998775 122.15782716 0.00000000 + C 3 2 1 2.655705889275 120.38776549 178.61692521 + C 4 3 2 2.642463048038 120.31122390 359.05322202 + C 5 4 3 2.666022840848 119.40594642 0.27741071 + C 6 5 4 2.808684553432 120.03512712 179.96316266 + O 7 6 5 2.304071974349 124.69619728 359.67425933 + C 2 1 3 2.654936852929 118.38247167 177.82736361 + H 1 2 3 1.842298067764 108.54704769 34.83549701 + H 3 2 1 2.082731965778 119.11570445 359.11500022 + H 4 3 2 2.079904435339 119.45056411 179.72197486 + H 5 4 3 2.078457437315 122.28255144 180.38970093 + H 7 6 5 2.140434202625 114.09877473 180.27276947 + H 9 2 1 2.081164307359 119.17124701 1.96603279 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2433 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6553 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 282 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.669925337590 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.807e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73641 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9929106016696778 0.00e+00 5.25e-04 6.54e-03 1.30e-02 0.700 0.1 + 2 -419.9931146151114945 -2.04e-04 4.73e-04 5.87e-03 9.64e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9932673081652865 -1.53e-04 3.53e-04 4.27e-03 6.88e-03 0.700 0.1 + 4 -419.9933738498847333 -1.07e-04 8.64e-04 1.01e-02 4.88e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9936205115994881 -2.47e-04 3.43e-05 2.44e-04 1.34e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9936206174749032 -1.06e-07 6.30e-05 7.04e-04 7.16e-05 0.1 + 7 -419.9936200729879374 5.44e-07 4.49e-05 5.71e-04 2.53e-04 0.1 + 8 -419.9936207296536850 -6.57e-07 1.66e-05 1.34e-04 1.76e-05 0.1 + 9 -419.9936206955273974 3.41e-08 1.08e-05 9.25e-05 3.82e-05 0.1 + 10 -419.9936207399454133 -4.44e-08 4.32e-06 3.04e-05 5.25e-06 0.1 + 11 -419.9936207358863385 4.06e-09 2.82e-06 2.34e-05 1.21e-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 : -419.99362073799864 Eh -11428.60744 eV + +Components: +Nuclear Repulsion : 396.66992533758969 Eh 10793.93742 eV +Electronic Energy : -816.66354607558833 Eh -22222.54486 eV +One Electron Energy: -1356.60957756731818 Eh -36915.22334 eV +Two Electron Energy: 539.94603149172985 Eh 14692.67848 eV + +Virial components: +Potential Energy : -836.03067636109120 Eh -22749.55127 eV +Kinetic Energy : 416.03705562309256 Eh 11320.94383 eV +Virial Ratio : 2.00951012670970 + +DFT components: +N(Alpha) : 31.999993048178 electrons +N(Beta) : 31.999993048178 electrons +N(Total) : 63.999986096356 electrons +E(X) : -54.607409927285 Eh +E(C) : -2.144448291591 Eh +E(XC) : -56.751858218876 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.0591e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3373e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8242e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3394e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2096e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9774e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015273342 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.008894079632 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291769 -0.000251215 0.000058717 + 2 C : -0.000258104 -0.000145685 0.000041506 + 3 C : -0.000274422 0.000124506 -0.000026349 + 4 C : -0.000136488 0.000357450 -0.000091511 + 5 C : 0.000075991 0.000266362 -0.000071017 + 6 C : 0.000226204 -0.000017845 0.000002989 + 7 C : 0.000370723 -0.000118068 0.000027190 + 8 O : 0.000345862 0.000004822 -0.000006071 + 9 C : -0.000035793 -0.000246035 0.000067803 + 10 H : -0.000053731 -0.000053694 0.000013561 + 11 H : -0.000105696 0.000044042 -0.000006793 + 12 H : -0.000033327 0.000110125 -0.000028521 + 13 H : 0.000063591 0.000093685 -0.000025528 + 14 H : 0.000106940 -0.000039795 0.000009403 + 15 H : 0.000000020 -0.000128654 0.000034621 + +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 ... 0.0010180818 +RMS gradient ... 0.0001517667 +MAX gradient ... 0.0003707230 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003234959 0.002470162 0.004376690 + 2 C : 0.002320701 0.000100675 -0.001459632 + 3 C : -0.000051451 0.000417735 0.001645706 + 4 C : -0.000267551 0.000334876 -0.000171546 + 5 C : -0.000502653 -0.000543424 0.000137240 + 6 C : 0.000675737 0.000297209 -0.000458157 + 7 C : -0.000124638 -0.000103963 0.001333089 + 8 O : 0.000032515 0.000043705 -0.000496902 + 9 C : -0.000860116 -0.000361365 -0.001549935 + 10 H : 0.001774550 -0.002384318 -0.003230482 + 11 H : -0.000050187 -0.000297829 0.000226992 + 12 H : 0.000139716 -0.000008378 0.000026061 + 13 H : 0.000119915 -0.000090020 0.000025619 + 14 H : -0.000011701 0.000106345 -0.000445039 + 15 H : 0.000040124 0.000018591 0.000040296 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000456217 0.0000430983 0.0000338217 + +Norm of the Cartesian gradient ... 0.0085243182 +RMS gradient ... 0.0012707303 +MAX gradient ... 0.0043766903 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.418 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.9%) +RI-J Coulomb gradient .... 0.122 sec ( 29.1%) +XC gradient .... 0.244 sec ( 58.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.008894080 Eh +Current gradient norm .... 0.008524318 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.100 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.767219980 +Lowest eigenvalues of augmented Hessian: + -0.004604146 0.006516842 0.016201558 0.025136335 0.028437735 +Length of the computed step .... 0.835984554 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.000944 + iter: 5 x= -0.005613 g= 464.703049 f(x)= 1.164110 + iter: 10 x= -0.042601 g= 1.524698 f(x)= 0.016048 + iter: 15 x= -0.053111 g= 0.360685 f(x)= 0.000000 +The output lambda is .... -0.053111 (16 iterations) +The final length of the internal step .... 0.100000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0122169444 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0150443717 RMS(Int)= 0.0122189092 + Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000115 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000547869 +Previously predicted energy change .... -0.000646993 +Actually observed energy change .... -0.000646377 +Ratio of predicted to observed change .... 0.999047066 +New trust radius .... 0.150000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006463767 0.0000050000 NO + RMS gradient 0.0007200188 0.0001000000 NO + MAX gradient 0.0038535776 0.0003000000 NO + RMS step 0.0122169444 0.0020000000 NO + MAX step 0.0709848017 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0029 Max(Angles) 0.29 + Max(Dihed) 4.07 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) 1.3677 0.001196 -0.0029 1.3649 + 2. B(C 2,C 1) 1.4103 -0.000263 0.0005 1.4107 + 3. B(C 3,C 2) 1.4053 -0.000092 0.0001 1.4054 + 4. B(C 4,C 3) 1.3983 0.000078 -0.0002 1.3982 + 5. B(C 5,C 4) 1.4108 -0.000210 0.0003 1.4111 + 6. B(C 6,C 5) 1.4863 -0.000089 0.0001 1.4864 + 7. B(O 7,C 6) 1.2193 0.000139 -0.0001 1.2191 + 8. B(C 8,C 5) 1.4068 0.000168 -0.0003 1.4065 + 9. B(C 8,C 1) 1.4049 -0.000602 0.0009 1.4058 + 10. B(H 9,O 0) 0.9749 -0.000004 0.0001 0.9750 + 11. B(H 10,C 2) 1.1021 -0.000036 0.0002 1.1023 + 12. B(H 11,C 3) 1.1006 -0.000050 0.0001 1.1007 + 13. B(H 12,C 4) 1.0999 0.000025 -0.0001 1.0998 + 14. B(H 13,C 6) 1.1327 -0.000214 0.0004 1.1331 + 15. B(H 14,C 8) 1.1013 0.000002 -0.0001 1.1013 + 16. A(C 1,O 0,H 9) 108.55 -0.000539 0.14 108.68 + 17. A(O 0,C 1,C 8) 118.38 0.000552 -0.21 118.17 + 18. A(C 2,C 1,C 8) 119.42 0.000402 -0.08 119.35 + 19. A(O 0,C 1,C 2) 122.16 -0.000956 0.29 122.45 + 20. A(C 1,C 2,C 3) 120.39 -0.000043 0.01 120.39 + 21. A(C 3,C 2,H 10) 120.49 0.000383 -0.12 120.37 + 22. A(C 1,C 2,H 10) 119.12 -0.000340 0.12 119.24 + 23. A(C 2,C 3,H 11) 119.45 0.000325 -0.08 119.37 + 24. A(C 2,C 3,C 4) 120.31 -0.000376 0.08 120.39 + 25. A(C 4,C 3,H 11) 120.23 0.000051 -0.00 120.23 + 26. A(C 5,C 4,H 12) 118.31 -0.000362 0.09 118.40 + 27. A(C 3,C 4,C 5) 119.41 0.000410 -0.10 119.31 + 28. A(C 3,C 4,H 12) 122.28 -0.000049 0.01 122.29 + 29. A(C 4,C 5,C 6) 120.04 0.000111 -0.03 120.01 + 30. A(C 4,C 5,C 8) 120.50 -0.000277 0.07 120.57 + 31. A(C 6,C 5,C 8) 119.46 0.000166 -0.05 119.41 + 32. A(C 5,C 6,O 7) 124.70 -0.000185 0.03 124.73 + 33. A(O 7,C 6,H 13) 121.20 0.000063 -0.02 121.18 + 34. A(C 5,C 6,H 13) 114.10 0.000114 -0.02 114.08 + 35. A(C 5,C 8,H 14) 120.87 0.000017 0.00 120.87 + 36. A(C 1,C 8,C 5) 119.96 -0.000117 0.02 119.98 + 37. A(C 1,C 8,H 14) 119.17 0.000100 -0.02 119.16 + 38. D(C 2,C 1,O 0,H 9) 34.84 0.003854 -4.07 30.77 + 39. D(C 8,C 1,O 0,H 9) -147.34 0.003799 -3.97 -151.31 + 40. D(C 3,C 2,C 1,C 8) 0.81 0.000075 -0.06 0.75 + 41. D(H 10,C 2,C 1,O 0) -0.88 0.000054 -0.01 -0.89 + 42. D(C 3,C 2,C 1,O 0) 178.62 0.000022 0.03 178.65 + 43. D(H 10,C 2,C 1,C 8) -178.69 0.000106 -0.10 -178.79 + 44. D(C 4,C 3,C 2,C 1) -0.95 -0.000036 0.03 -0.92 + 45. D(H 11,C 3,C 2,H 10) -0.78 -0.000029 0.03 -0.75 + 46. D(H 11,C 3,C 2,C 1) 179.72 0.000007 -0.01 179.71 + 47. D(C 4,C 3,C 2,H 10) 178.55 -0.000071 0.07 178.62 + 48. D(H 12,C 4,C 3,C 2) -179.61 0.000028 -0.02 -179.63 + 49. D(H 12,C 4,C 3,H 11) -0.28 -0.000013 0.02 -0.27 + 50. D(C 5,C 4,C 3,H 11) 179.60 -0.000060 0.05 179.66 + 51. D(C 5,C 4,C 3,C 2) 0.28 -0.000019 0.02 0.29 + 52. D(C 6,C 5,C 4,C 3) 179.96 0.000057 -0.04 179.92 + 53. D(C 8,C 5,C 4,H 12) -179.59 -0.000007 0.01 -179.58 + 54. D(C 8,C 5,C 4,C 3) 0.52 0.000038 -0.03 0.49 + 55. D(C 6,C 5,C 4,H 12) -0.14 0.000013 -0.01 -0.15 + 56. D(H 13,C 6,C 5,C 8) -0.28 0.000404 -0.18 -0.45 + 57. D(H 13,C 6,C 5,C 4) -179.73 0.000387 -0.17 -179.89 + 58. D(O 7,C 6,C 5,C 8) 179.12 -0.000433 0.21 179.33 + 59. D(O 7,C 6,C 5,C 4) -0.33 -0.000450 0.22 -0.11 + 60. D(H 14,C 8,C 5,C 6) 0.03 -0.000001 -0.01 0.02 + 61. D(H 14,C 8,C 5,C 4) 179.48 0.000018 -0.02 179.46 + 62. D(C 1,C 8,C 5,C 6) 179.90 -0.000022 0.01 179.91 + 63. D(C 1,C 8,C 5,C 4) -0.65 -0.000002 -0.00 -0.65 + 64. D(H 14,C 8,C 1,C 2) 179.85 -0.000072 0.07 179.92 + 65. D(H 14,C 8,C 1,O 0) 1.97 0.000012 -0.04 1.93 + 66. D(C 5,C 8,C 1,C 2) -0.02 -0.000051 0.05 0.03 + 67. D(C 5,C 8,C 1,O 0) -177.90 0.000032 -0.06 -177.96 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.947 %) +Internal coordinates : 0.000 s ( 1.240 %) +B/P matrices and projection : 0.001 s (19.098 %) +Hessian update/contruction : 0.000 s ( 4.126 %) +Making the step : 0.001 s (14.634 %) +Converting the step to Cartesian: 0.000 s ( 0.924 %) +Storing new data : 0.000 s ( 0.541 %) +Checking convergence : 0.000 s ( 0.586 %) +Final printing : 0.003 s (57.880 %) +Total time : 0.004 s + +Time for energy+gradient : 4.014 s +Time for complete geometry iter : 4.585 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.215637 -1.650564 0.508173 + C -1.279573 -0.701165 0.216152 + C -1.625293 0.625362 -0.116962 + C -0.624516 1.575678 -0.382584 + C 0.725871 1.222537 -0.301172 + C 1.074181 -0.100435 0.044593 + C 2.504949 -0.493328 0.133978 + O 3.444977 0.254395 -0.074788 + C 0.077296 -1.060337 0.295591 + H -3.027017 -1.454548 0.004375 + H -2.689372 0.909988 -0.159093 + H -0.913358 2.604748 -0.645511 + H 1.534199 1.942175 -0.496627 + H 2.669697 -1.578105 0.416724 + H 0.343597 -2.096400 0.557153 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.186947 -3.119113 0.960307 + 1 C 6.0000 0 12.011 -2.418042 -1.325010 0.408468 + 2 C 6.0000 0 12.011 -3.071358 1.181763 -0.221025 + 3 C 6.0000 0 12.011 -1.180164 2.977599 -0.722979 + 4 C 6.0000 0 12.011 1.371697 2.310259 -0.569133 + 5 C 6.0000 0 12.011 2.029907 -0.189794 0.084268 + 6 C 6.0000 0 12.011 4.733668 -0.932255 0.253182 + 7 O 8.0000 0 15.999 6.510062 0.480736 -0.141328 + 8 C 6.0000 0 12.011 0.146068 -2.003747 0.558586 + 9 H 1.0000 0 1.008 -5.720233 -2.748698 0.008267 + 10 H 1.0000 0 1.008 -5.082177 1.719629 -0.300642 + 11 H 1.0000 0 1.008 -1.725996 4.922261 -1.219840 + 12 H 1.0000 0 1.008 2.899216 3.670178 -0.938490 + 13 H 1.0000 0 1.008 5.044995 -2.982186 0.787495 + 14 H 1.0000 0 1.008 0.649304 -3.961622 1.052867 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364862326869 0.00000000 0.00000000 + C 2 1 0 1.410730650272 122.44772040 0.00000000 + C 3 2 1 1.405421616052 120.39380462 178.64949242 + C 4 3 2 1.398170087565 120.39490712 359.08311818 + C 5 4 3 1.411072616730 119.30618388 0.29365953 + C 6 5 4 1.486423001130 120.01005314 179.92205009 + O 7 6 5 1.219148965390 124.73438398 359.89198359 + C 2 1 3 1.405847404706 118.17274989 177.92375572 + H 1 2 3 0.974973079186 108.68392449 30.76896163 + H 3 2 1 1.102294271360 119.23509664 359.10799420 + H 4 3 2 1.100702690285 119.37070183 179.71331165 + H 5 4 3 1.099761996616 122.29383501 180.36885160 + H 7 6 5 1.133061378420 114.08051499 180.10582536 + H 9 2 1 1.101252863193 119.15498170 1.93164555 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579216008288 0.00000000 0.00000000 + C 2 1 0 2.665894577743 122.44772040 0.00000000 + C 3 2 1 2.655861957032 120.39380462 178.64949242 + C 4 3 2 2.642158554139 120.39490712 359.08311818 + C 5 4 3 2.666540800695 119.30618388 0.29365953 + C 6 5 4 2.808932391297 120.01005314 179.92205009 + O 7 6 5 2.303857661041 124.73438398 359.89198359 + C 2 1 3 2.656666580978 118.17274989 177.92375572 + H 1 2 3 1.842432107607 108.68392449 30.76896163 + H 3 2 1 2.083034291862 119.23509664 359.10799420 + H 4 3 2 2.080026639509 119.37070183 179.71331165 + H 5 4 3 2.078248986098 122.29383501 180.36885160 + H 7 6 5 2.141175698136 114.08051499 180.10582536 + H 9 2 1 2.081066315632 119.15498170 1.93164555 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2434 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6553 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.717349725112 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.812e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73643 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9935152441033210 0.00e+00 4.85e-04 6.60e-03 1.32e-02 0.700 0.1 + 2 -419.9937009584356815 -1.86e-04 4.35e-04 5.91e-03 9.56e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9938397180397374 -1.39e-04 3.25e-04 4.29e-03 6.84e-03 0.700 0.1 + 4 -419.9939365333280534 -9.68e-05 7.89e-04 1.02e-02 4.83e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9941606408182793 -2.24e-04 2.92e-05 2.46e-04 1.17e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9941607574136810 -1.17e-07 3.32e-05 3.34e-04 3.11e-05 0.1 + 7 -419.9941606863856691 7.10e-08 2.15e-05 2.57e-04 1.14e-04 0.1 + 8 -419.9941608013711516 -1.15e-07 1.08e-05 8.92e-05 1.13e-05 0.1 + 9 -419.9941608004060640 9.65e-10 4.51e-06 4.54e-05 1.37e-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 : -419.99416080504574 Eh -11428.62214 eV + +Components: +Nuclear Repulsion : 396.71734972511177 Eh 10795.22790 eV +Electronic Energy : -816.71151053015751 Eh -22223.85004 eV +One Electron Energy: -1356.69777000574595 Eh -36917.62318 eV +Two Electron Energy: 539.98625947558844 Eh 14693.77314 eV + +Virial components: +Potential Energy : -836.03090611821835 Eh -22749.55752 eV +Kinetic Energy : 416.03674531317267 Eh 11320.93539 eV +Virial Ratio : 2.00951217779789 + +DFT components: +N(Alpha) : 31.999990828301 electrons +N(Beta) : 31.999990828301 electrons +N(Total) : 63.999981656602 electrons +E(X) : -54.607403807803 Eh +E(C) : -2.144508677638 Eh +E(XC) : -56.751912485441 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.6509e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5355e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5146e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1726e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3699e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5953e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015274222 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.009435026770 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291487 -0.000251825 0.000059160 + 2 C : -0.000258077 -0.000146427 0.000040574 + 3 C : -0.000274861 0.000124020 -0.000027050 + 4 C : -0.000136653 0.000357416 -0.000091234 + 5 C : 0.000076068 0.000266984 -0.000070417 + 6 C : 0.000226198 -0.000017335 0.000003221 + 7 C : 0.000370855 -0.000117702 0.000027711 + 8 O : 0.000345946 0.000005247 -0.000004822 + 9 C : -0.000035669 -0.000246507 0.000066635 + 10 H : -0.000053425 -0.000053749 0.000013402 + 11 H : -0.000105756 0.000044224 -0.000007339 + 12 H : -0.000033404 0.000110112 -0.000028376 + 13 H : 0.000063421 0.000093941 -0.000025173 + 14 H : 0.000106964 -0.000039656 0.000009631 + 15 H : -0.000000121 -0.000128743 0.000034074 + +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 ... 0.0010184923 +RMS gradient ... 0.0001518279 +MAX gradient ... 0.0003708553 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001911295 0.002676417 0.004217592 + 2 C : 0.000927243 -0.000624438 -0.001367825 + 3 C : -0.000028340 0.000748981 0.001478146 + 4 C : -0.000211310 0.000129519 -0.000142613 + 5 C : -0.000219583 -0.000260449 0.000078605 + 6 C : 0.000382821 0.000263175 -0.000125593 + 7 C : -0.000078478 0.000053784 0.000509173 + 8 O : 0.000005853 -0.000018471 -0.000202679 + 9 C : -0.000533061 -0.000615626 -0.001345853 + 10 H : 0.001473794 -0.002169368 -0.003177594 + 11 H : -0.000025948 -0.000170192 0.000204895 + 12 H : 0.000114086 0.000009731 0.000015557 + 13 H : 0.000061516 -0.000052296 0.000008967 + 14 H : 0.000028608 0.000005093 -0.000156707 + 15 H : 0.000014094 0.000024142 0.000005929 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000491670 0.0000298006 0.0000342899 + +Norm of the Cartesian gradient ... 0.0074016626 +RMS gradient ... 0.0011033747 +MAX gradient ... 0.0042175916 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.545 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.020 sec ( 3.6%) +RI-J Coulomb gradient .... 0.138 sec ( 25.3%) +XC gradient .... 0.355 sec ( 65.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.009435027 Eh +Current gradient norm .... 0.007401663 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.150 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.816920198 +Lowest eigenvalues of augmented Hessian: + -0.003603447 0.007204198 0.016201663 0.025121892 0.028084652 +Length of the computed step .... 0.706006191 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.002610 + iter: 5 x= -0.003886 g= 406.546161 f(x)= 1.000924 + iter: 10 x= -0.029170 g= 2.218366 f(x)= 0.009269 + iter: 15 x= -0.030385 g= 1.321566 f(x)= 0.000000 +The output lambda is .... -0.030385 (15 iterations) +The final length of the internal step .... 0.150000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0183254167 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0224014364 RMS(Int)= 0.7676122195 + Iter 5: RMS(Cart)= 0.0000001485 RMS(Int)= 0.0000001265 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000726368 +Previously predicted energy change .... -0.000547869 +Actually observed energy change .... -0.000540947 +Ratio of predicted to observed change .... 0.987365019 +New trust radius .... 0.225000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005409471 0.0000050000 NO + RMS gradient 0.0006332432 0.0001000000 NO + MAX gradient 0.0036497547 0.0003000000 NO + RMS step 0.0183254167 0.0020000000 NO + MAX step 0.1079236386 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0019 Max(Angles) 0.27 + Max(Dihed) 6.18 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) 1.3649 0.000169 -0.0019 1.3630 + 2. B(C 2,C 1) 1.4107 0.000160 -0.0002 1.4105 + 3. B(C 3,C 2) 1.4054 -0.000064 -0.0000 1.4054 + 4. B(C 4,C 3) 1.3982 0.000072 -0.0003 1.3979 + 5. B(C 5,C 4) 1.4111 -0.000090 0.0001 1.4112 + 6. B(C 6,C 5) 1.4864 -0.000044 0.0001 1.4865 + 7. B(O 7,C 6) 1.2191 0.000027 -0.0000 1.2191 + 8. B(C 8,C 5) 1.4065 0.000214 -0.0007 1.4058 + 9. B(C 8,C 1) 1.4058 -0.000314 0.0007 1.4065 + 10. B(H 9,O 0) 0.9750 -0.000019 0.0002 0.9752 + 11. B(H 10,C 2) 1.1023 -0.000027 0.0002 1.1025 + 12. B(H 11,C 3) 1.1007 -0.000025 0.0000 1.1007 + 13. B(H 12,C 4) 1.0998 0.000009 -0.0001 1.0996 + 14. B(H 13,C 6) 1.1331 -0.000039 -0.0000 1.1330 + 15. B(H 14,C 8) 1.1013 -0.000018 -0.0000 1.1012 + 16. A(C 1,O 0,H 9) 108.68 -0.000342 0.06 108.74 + 17. A(O 0,C 1,C 8) 118.17 0.000095 -0.20 117.97 + 18. A(C 2,C 1,C 8) 119.35 0.000237 -0.07 119.28 + 19. A(O 0,C 1,C 2) 122.45 -0.000336 0.27 122.72 + 20. A(C 1,C 2,C 3) 120.39 -0.000058 0.01 120.41 + 21. A(C 3,C 2,H 10) 120.37 0.000253 -0.15 120.22 + 22. A(C 1,C 2,H 10) 119.24 -0.000196 0.14 119.38 + 23. A(C 2,C 3,H 11) 119.37 0.000214 -0.08 119.29 + 24. A(C 2,C 3,C 4) 120.39 -0.000195 0.07 120.47 + 25. A(C 4,C 3,H 11) 120.23 -0.000020 0.01 120.24 + 26. A(C 5,C 4,H 12) 118.40 -0.000207 0.07 118.47 + 27. A(C 3,C 4,C 5) 119.31 0.000246 -0.10 119.21 + 28. A(C 3,C 4,H 12) 122.29 -0.000039 0.03 122.33 + 29. A(C 4,C 5,C 6) 120.01 0.000008 -0.01 120.00 + 30. A(C 4,C 5,C 8) 120.57 -0.000101 0.06 120.64 + 31. A(C 6,C 5,C 8) 119.41 0.000093 -0.06 119.36 + 32. A(C 5,C 6,O 7) 124.73 -0.000058 0.02 124.75 + 33. A(O 7,C 6,H 13) 121.18 -0.000010 0.01 121.20 + 34. A(C 5,C 6,H 13) 114.08 0.000066 -0.02 114.06 + 35. A(C 5,C 8,H 14) 120.87 0.000046 -0.00 120.87 + 36. A(C 1,C 8,C 5) 119.98 -0.000131 0.02 120.00 + 37. A(C 1,C 8,H 14) 119.15 0.000085 -0.02 119.14 + 38. D(C 2,C 1,O 0,H 9) 30.77 0.003650 -6.18 24.59 + 39. D(C 8,C 1,O 0,H 9) -151.31 0.003536 -5.93 -157.24 + 40. D(C 3,C 2,C 1,C 8) 0.75 0.000086 -0.12 0.63 + 41. D(H 10,C 2,C 1,O 0) -0.89 0.000009 0.06 -0.83 + 42. D(C 3,C 2,C 1,O 0) 178.65 -0.000032 0.13 178.78 + 43. D(H 10,C 2,C 1,C 8) -178.79 0.000127 -0.19 -178.98 + 44. D(C 4,C 3,C 2,C 1) -0.92 -0.000057 0.09 -0.83 + 45. D(H 11,C 3,C 2,H 10) -0.75 -0.000045 0.08 -0.68 + 46. D(H 11,C 3,C 2,C 1) 179.71 -0.000001 0.00 179.72 + 47. D(C 4,C 3,C 2,H 10) 178.62 -0.000101 0.16 178.78 + 48. D(H 12,C 4,C 3,C 2) -179.63 0.000030 -0.04 -179.67 + 49. D(H 12,C 4,C 3,H 11) -0.27 -0.000024 0.04 -0.22 + 50. D(C 5,C 4,C 3,H 11) 179.66 -0.000061 0.09 179.75 + 51. D(C 5,C 4,C 3,C 2) 0.29 -0.000006 0.01 0.30 + 52. D(C 6,C 5,C 4,C 3) 179.92 0.000037 -0.05 179.88 + 53. D(C 8,C 5,C 4,H 12) -179.58 0.000008 -0.01 -179.60 + 54. D(C 8,C 5,C 4,C 3) 0.49 0.000043 -0.06 0.43 + 55. D(C 6,C 5,C 4,H 12) -0.15 0.000003 0.00 -0.15 + 56. D(H 13,C 6,C 5,C 8) -0.45 0.000144 -0.01 -0.47 + 57. D(H 13,C 6,C 5,C 4) -179.89 0.000151 -0.03 -179.93 + 58. D(O 7,C 6,C 5,C 8) 179.33 -0.000192 0.10 179.43 + 59. D(O 7,C 6,C 5,C 4) -0.11 -0.000186 0.08 -0.03 + 60. D(H 14,C 8,C 5,C 6) 0.02 0.000008 -0.03 -0.01 + 61. D(H 14,C 8,C 5,C 4) 179.46 0.000002 -0.01 179.45 + 62. D(C 1,C 8,C 5,C 6) 179.91 -0.000009 0.01 179.92 + 63. D(C 1,C 8,C 5,C 4) -0.65 -0.000015 0.03 -0.62 + 64. D(H 14,C 8,C 1,C 2) 179.92 -0.000065 0.10 180.02 + 65. D(H 14,C 8,C 1,O 0) 1.93 0.000057 -0.16 1.78 + 66. D(C 5,C 8,C 1,C 2) 0.03 -0.000048 0.06 0.09 + 67. D(C 5,C 8,C 1,O 0) -177.96 0.000075 -0.20 -178.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.598 %) +Internal coordinates : 0.000 s ( 0.742 %) +B/P matrices and projection : 0.001 s (16.986 %) +Hessian update/contruction : 0.000 s ( 5.999 %) +Making the step : 0.001 s (29.478 %) +Converting the step to Cartesian: 0.000 s ( 1.855 %) +Storing new data : 0.000 s ( 0.866 %) +Checking convergence : 0.000 s ( 1.134 %) +Final printing : 0.002 s (42.301 %) +Total time : 0.005 s + +Time for energy+gradient : 4.036 s +Time for complete geometry iter : 4.602 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.207421 -1.663660 0.487314 + C -1.277835 -0.707690 0.205023 + C -1.624613 0.618824 -0.126270 + C -0.624734 1.572214 -0.383895 + C 0.726225 1.223297 -0.298444 + C 1.075238 -0.100549 0.043687 + C 2.506365 -0.491517 0.136905 + O 3.446152 0.258582 -0.064181 + C 0.080468 -1.063350 0.287930 + H -3.048248 -1.419623 0.057884 + H -2.688583 0.903567 -0.175230 + H -0.916103 2.600933 -0.645405 + H 1.533247 1.945658 -0.488445 + H 2.671296 -1.576979 0.416771 + H 0.348547 -2.099709 0.546356 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.171421 -3.143861 0.920890 + 1 C 6.0000 0 12.011 -2.414759 -1.337341 0.387438 + 2 C 6.0000 0 12.011 -3.070073 1.169408 -0.238616 + 3 C 6.0000 0 12.011 -1.180576 2.971054 -0.725457 + 4 C 6.0000 0 12.011 1.372366 2.311696 -0.563977 + 5 C 6.0000 0 12.011 2.031906 -0.190009 0.082557 + 6 C 6.0000 0 12.011 4.736344 -0.928833 0.258712 + 7 O 8.0000 0 15.999 6.512284 0.488650 -0.121284 + 8 C 6.0000 0 12.011 0.152063 -2.009440 0.544109 + 9 H 1.0000 0 1.008 -5.760354 -2.682699 0.109385 + 10 H 1.0000 0 1.008 -5.080686 1.707495 -0.331137 + 11 H 1.0000 0 1.008 -1.731185 4.915051 -1.219638 + 12 H 1.0000 0 1.008 2.897417 3.676760 -0.923028 + 13 H 1.0000 0 1.008 5.048018 -2.980058 0.787584 + 14 H 1.0000 0 1.008 0.658659 -3.967874 1.032463 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362972557575 0.00000000 0.00000000 + C 2 1 0 1.410549911820 122.72248640 0.00000000 + C 3 2 1 1.405375362637 120.40543330 178.78398272 + C 4 3 2 1.397903362336 120.46708834 359.17065684 + C 5 4 3 1.411180639082 119.20839944 0.29949995 + C 6 5 4 1.486495963266 120.00315247 179.87753588 + O 7 6 5 1.219132557616 124.74908155 359.97058824 + C 6 5 4 1.405776727034 120.63812583 0.42471919 + H 1 2 3 0.975168975215 108.74414419 24.58519209 + H 3 2 1 1.102501183780 119.37784343 359.17076394 + H 4 3 2 1.100702878473 119.29071223 179.71425707 + H 5 4 3 1.099632208551 122.32552156 180.32477820 + H 7 6 5 1.133028924960 114.05451433 180.07348099 + H 9 6 5 1.101222264913 120.86765460 179.44885285 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.575644861866 0.00000000 0.00000000 + C 2 1 0 2.665553031566 122.72248640 0.00000000 + C 3 2 1 2.655774550745 120.40543330 178.78398272 + C 4 3 2 2.641654516503 120.46708834 359.17065684 + C 5 4 3 2.666744933357 119.20839944 0.29949995 + C 6 5 4 2.809070269752 120.00315247 179.87753588 + O 7 6 5 2.303826654841 124.74908155 359.97058824 + C 6 5 4 2.656533019534 120.63812583 0.42471919 + H 1 2 3 1.842802297453 108.74414419 24.58519209 + H 3 2 1 2.083425299669 119.37784343 359.17076394 + H 4 3 2 2.080026995133 119.29071223 179.71425707 + H 5 4 3 2.078003722201 122.32552156 180.32477820 + H 7 6 5 2.141114369985 114.05451433 180.07348099 + H 9 6 5 2.081008493262 120.86765460 179.44885285 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2434 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6552 + la=0 lb=0: 720 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.788666443969 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.810e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73645 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4910 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9934818844757274 0.00e+00 7.14e-04 1.03e-02 2.09e-02 0.700 0.1 + 2 -419.9938823465849964 -4.00e-04 6.34e-04 9.24e-03 1.51e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9941808865355597 -2.99e-04 4.73e-04 6.72e-03 1.07e-02 0.700 0.1 + 4 -419.9943890417573584 -2.08e-04 1.14e-03 1.60e-02 7.54e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9948712689969170 -4.82e-04 4.25e-05 3.75e-04 1.86e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9948715153120702 -2.46e-07 3.83e-05 3.19e-04 4.66e-05 0.1 + 7 -419.9948714881452361 2.72e-08 2.34e-05 1.55e-04 6.18e-05 0.1 + 8 -419.9948715961871812 -1.08e-07 1.79e-05 1.47e-04 3.21e-05 0.1 + 9 -419.9948715773670074 1.88e-08 1.10e-05 1.04e-04 4.22e-05 0.1 + 10 -419.9948716093254006 -3.20e-08 7.91e-06 7.05e-05 8.32e-06 0.1 + 11 -419.9948716100857382 -7.60e-10 3.08e-06 3.05e-05 8.70e-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 : -419.99487161418608 Eh -11428.64148 eV + +Components: +Nuclear Repulsion : 396.78866644396919 Eh 10797.16853 eV +Electronic Energy : -816.78353805815527 Eh -22225.81001 eV +One Electron Energy: -1356.83059758782565 Eh -36921.23760 eV +Two Electron Energy: 540.04705952967038 Eh 14695.42759 eV + +Virial components: +Potential Energy : -836.03305270713952 Eh -22749.61593 eV +Kinetic Energy : 416.03818109295344 Eh 11320.97445 eV +Virial Ratio : 2.00951040241268 + +DFT components: +N(Alpha) : 31.999986615260 electrons +N(Beta) : 31.999986615260 electrons +N(Total) : 63.999973230520 electrons +E(X) : -54.607692819752 Eh +E(C) : -2.144593559192 Eh +E(XC) : -56.752286378945 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.6034e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0469e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.0785e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8574e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.7041e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4423e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015276606 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.010148220255 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291330 -0.000252305 0.000059348 + 2 C : -0.000257931 -0.000147312 0.000039111 + 3 C : -0.000275360 0.000123156 -0.000028173 + 4 C : -0.000136903 0.000357278 -0.000090780 + 5 C : 0.000075981 0.000267649 -0.000069258 + 6 C : 0.000226093 -0.000016668 0.000003806 + 7 C : 0.000371017 -0.000117118 0.000028692 + 8 O : 0.000346066 0.000005900 -0.000003326 + 9 C : -0.000035321 -0.000246964 0.000065062 + 10 H : -0.000053019 -0.000053919 0.000013265 + 11 H : -0.000105824 0.000044307 -0.000008212 + 12 H : -0.000033526 0.000110127 -0.000028186 + 13 H : 0.000063254 0.000094268 -0.000024596 + 14 H : 0.000107014 -0.000039514 0.000009894 + 15 H : -0.000000212 -0.000128885 0.000033354 + +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 ... 0.0010187316 +RMS gradient ... 0.0001518635 +MAX gradient ... 0.0003710170 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001092267 0.001944520 0.004005007 + 2 C : 0.000359188 -0.000409786 -0.001433780 + 3 C : 0.000198928 0.000697448 0.001282330 + 4 C : -0.000260994 -0.000140269 -0.000086487 + 5 C : -0.000026013 -0.000161372 0.000064318 + 6 C : 0.000020893 0.000202607 0.000061181 + 7 C : -0.000061837 -0.000008773 0.000286929 + 8 O : 0.000033131 0.000010560 -0.000132387 + 9 C : -0.000203120 -0.000435506 -0.001149082 + 10 H : 0.000949046 -0.001676429 -0.002934309 + 11 H : 0.000011040 -0.000031997 0.000163814 + 12 H : 0.000089777 -0.000006306 0.000007031 + 13 H : 0.000021911 -0.000055233 0.000001317 + 14 H : -0.000019335 0.000050254 -0.000087158 + 15 H : -0.000020348 0.000020280 -0.000048724 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000530919 0.0000496670 0.0000295565 + +Norm of the Cartesian gradient ... 0.0063039347 +RMS gradient ... 0.0009397351 +MAX gradient ... 0.0040050067 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.440 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.2%) +RI-J Coulomb gradient .... 0.127 sec ( 28.8%) +XC gradient .... 0.261 sec ( 59.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.010148220 Eh +Current gradient norm .... 0.006303935 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.225 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.867693380 +Lowest eigenvalues of augmented Hessian: + -0.002487961 0.007570989 0.016203377 0.025125786 0.027949219 +Length of the computed step .... 0.572897983 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.004086 + iter: 5 x= -0.002211 g= 305.835764 f(x)= 0.710109 + iter: 10 x= -0.014196 g= 5.474925 f(x)= 0.001450 +The output lambda is .... -0.014202 (13 iterations) +The final length of the internal step .... 0.225000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0274881250 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0331541668 RMS(Int)= 0.0273876071 + Iter 5: RMS(Cart)= 0.0000016390 RMS(Int)= 0.0000013717 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000848535 +Previously predicted energy change .... -0.000726368 +Actually observed energy change .... -0.000713193 +Ratio of predicted to observed change .... 0.981862362 +New trust radius .... 0.337500000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007131935 0.0000050000 NO + RMS gradient 0.0005360041 0.0001000000 NO + MAX gradient 0.0031437796 0.0003000000 NO + RMS step 0.0274881250 0.0020000000 NO + MAX step 0.1632210383 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.28 + Max(Dihed) 9.35 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3630 0.000131 -0.0026 1.3604 + 2. B(C 2,C 1) 1.4105 0.000137 -0.0004 1.4102 + 3. B(C 3,C 2) 1.4054 -0.000220 0.0003 1.4056 + 4. B(C 4,C 3) 1.3979 0.000007 -0.0003 1.3976 + 5. B(C 5,C 4) 1.4112 -0.000197 0.0004 1.4116 + 6. B(C 6,C 5) 1.4865 -0.000056 0.0002 1.4867 + 7. B(O 7,C 6) 1.2191 0.000053 -0.0001 1.2191 + 8. B(C 8,C 5) 1.4058 -0.000018 -0.0007 1.4050 + 9. B(C 8,C 1) 1.4065 -0.000217 0.0010 1.4075 + 10. B(H 9,O 0) 0.9752 0.000056 0.0001 0.9753 + 11. B(H 10,C 2) 1.1025 -0.000026 0.0003 1.1028 + 12. B(H 11,C 3) 1.1007 -0.000031 0.0000 1.1007 + 13. B(H 12,C 4) 1.0996 -0.000020 -0.0001 1.0995 + 14. B(H 13,C 6) 1.1330 -0.000072 0.0001 1.1331 + 15. B(H 14,C 8) 1.1012 -0.000036 0.0000 1.1013 + 16. A(C 1,O 0,H 9) 108.74 -0.000190 0.05 108.79 + 17. A(O 0,C 1,C 8) 117.97 -0.000196 -0.20 117.78 + 18. A(C 2,C 1,C 8) 119.28 0.000068 -0.07 119.21 + 19. A(O 0,C 1,C 2) 122.72 0.000124 0.28 123.00 + 20. A(C 1,C 2,C 3) 120.41 -0.000039 0.02 120.42 + 21. A(C 3,C 2,H 10) 120.22 0.000088 -0.19 120.03 + 22. A(C 1,C 2,H 10) 119.38 -0.000049 0.17 119.55 + 23. A(C 2,C 3,H 11) 119.29 0.000116 -0.10 119.19 + 24. A(C 2,C 3,C 4) 120.47 -0.000054 0.08 120.54 + 25. A(C 4,C 3,H 11) 120.24 -0.000062 0.03 120.27 + 26. A(C 5,C 4,H 12) 118.47 -0.000098 0.07 118.54 + 27. A(C 3,C 4,C 5) 119.21 0.000081 -0.11 119.10 + 28. A(C 3,C 4,H 12) 122.33 0.000017 0.04 122.36 + 29. A(C 4,C 5,C 6) 120.00 -0.000028 0.00 120.00 + 30. A(C 4,C 5,C 8) 120.64 0.000002 0.07 120.71 + 31. A(C 6,C 5,C 8) 119.36 0.000026 -0.07 119.28 + 32. A(C 5,C 6,O 7) 124.75 -0.000011 0.01 124.76 + 33. A(O 7,C 6,H 13) 121.20 0.000015 0.01 121.21 + 34. A(C 5,C 6,H 13) 114.05 -0.000004 -0.02 114.03 + 35. A(C 5,C 8,H 14) 120.87 0.000042 -0.01 120.86 + 36. A(C 1,C 8,C 5) 120.00 -0.000059 0.02 120.01 + 37. A(C 1,C 8,H 14) 119.14 0.000017 -0.01 119.12 + 38. D(C 2,C 1,O 0,H 9) 24.59 0.003144 -9.35 15.23 + 39. D(C 8,C 1,O 0,H 9) -157.24 0.002982 -8.79 -166.03 + 40. D(C 3,C 2,C 1,C 8) 0.63 0.000090 -0.25 0.38 + 41. D(H 10,C 2,C 1,O 0) -0.83 -0.000037 0.20 -0.63 + 42. D(C 3,C 2,C 1,O 0) 178.78 -0.000079 0.32 179.10 + 43. D(H 10,C 2,C 1,C 8) -178.99 0.000131 -0.37 -179.35 + 44. D(C 4,C 3,C 2,C 1) -0.83 -0.000080 0.23 -0.60 + 45. D(H 11,C 3,C 2,H 10) -0.68 -0.000057 0.17 -0.51 + 46. D(H 11,C 3,C 2,C 1) 179.71 -0.000014 0.05 179.76 + 47. D(C 4,C 3,C 2,H 10) 178.78 -0.000122 0.35 179.13 + 48. D(H 12,C 4,C 3,C 2) -179.68 0.000035 -0.10 -179.77 + 49. D(H 12,C 4,C 3,H 11) -0.22 -0.000030 0.09 -0.13 + 50. D(C 5,C 4,C 3,H 11) 179.75 -0.000055 0.15 179.91 + 51. D(C 5,C 4,C 3,C 2) 0.30 0.000010 -0.03 0.27 + 52. D(C 6,C 5,C 4,C 3) 179.88 0.000022 -0.04 179.83 + 53. D(C 8,C 5,C 4,H 12) -179.60 0.000026 -0.09 -179.68 + 54. D(C 8,C 5,C 4,C 3) 0.42 0.000051 -0.15 0.28 + 55. D(C 6,C 5,C 4,H 12) -0.15 -0.000002 0.02 -0.13 + 56. D(H 13,C 6,C 5,C 8) -0.47 0.000057 0.09 -0.37 + 57. D(H 13,C 6,C 5,C 4) -179.93 0.000085 -0.01 -179.94 + 58. D(O 7,C 6,C 5,C 8) 179.43 -0.000131 0.17 179.60 + 59. D(O 7,C 6,C 5,C 4) -0.03 -0.000103 0.06 0.03 + 60. D(H 14,C 8,C 5,C 6) -0.01 0.000006 -0.04 -0.05 + 61. D(H 14,C 8,C 5,C 4) 179.45 -0.000023 0.06 179.51 + 62. D(C 1,C 8,C 5,C 6) 179.92 -0.000011 0.03 179.95 + 63. D(C 1,C 8,C 5,C 4) -0.62 -0.000040 0.13 -0.49 + 64. D(H 14,C 8,C 1,C 2) -179.98 -0.000046 0.13 -179.84 + 65. D(H 14,C 8,C 1,O 0) 1.78 0.000109 -0.42 1.36 + 66. D(C 5,C 8,C 1,C 2) 0.09 -0.000030 0.07 0.16 + 67. D(C 5,C 8,C 1,O 0) -178.15 0.000125 -0.49 -178.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.228 %) +Internal coordinates : 0.000 s ( 0.243 %) +B/P matrices and projection : 0.000 s ( 5.370 %) +Hessian update/contruction : 0.000 s ( 2.382 %) +Making the step : 0.001 s ( 8.965 %) +Converting the step to Cartesian: 0.000 s ( 0.607 %) +Storing new data : 0.000 s ( 0.364 %) +Checking convergence : 0.000 s ( 0.410 %) +Final printing : 0.005 s (81.432 %) +Total time : 0.007 s + +Time for energy+gradient : 4.077 s +Time for complete geometry iter : 4.664 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.198423 -1.680453 0.452344 + C -1.275939 -0.716124 0.188274 + C -1.624023 0.610179 -0.140880 + C -0.625108 1.568380 -0.385487 + C 0.726466 1.224632 -0.294084 + C 1.076457 -0.100914 0.042082 + C 2.508017 -0.489470 0.141251 + O 3.447437 0.263875 -0.048681 + C 0.084109 -1.067468 0.276980 + H -3.070904 -1.373805 0.142591 + H -2.687906 0.894241 -0.201408 + H -0.919711 2.596790 -0.644733 + H 1.531965 1.950730 -0.475508 + H 2.673205 -1.576352 0.415675 + H 0.354358 -2.104243 0.531583 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.154418 -3.175595 0.854807 + 1 C 6.0000 0 12.011 -2.411175 -1.353278 0.355787 + 2 C 6.0000 0 12.011 -3.068958 1.153072 -0.266224 + 3 C 6.0000 0 12.011 -1.181283 2.963809 -0.728465 + 4 C 6.0000 0 12.011 1.372822 2.314219 -0.555738 + 5 C 6.0000 0 12.011 2.034210 -0.190700 0.079523 + 6 C 6.0000 0 12.011 4.739464 -0.924965 0.266926 + 7 O 8.0000 0 15.999 6.514711 0.498651 -0.091994 + 8 C 6.0000 0 12.011 0.158943 -2.017222 0.523417 + 9 H 1.0000 0 1.008 -5.803167 -2.596115 0.269458 + 10 H 1.0000 0 1.008 -5.079406 1.689871 -0.380606 + 11 H 1.0000 0 1.008 -1.738002 4.907222 -1.218369 + 12 H 1.0000 0 1.008 2.894995 3.686345 -0.898579 + 13 H 1.0000 0 1.008 5.051625 -2.978873 0.785513 + 14 H 1.0000 0 1.008 0.669640 -3.976443 1.004545 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.360382316345 0.00000000 0.00000000 + C 2 1 0 1.410171876708 122.99964168 0.00000000 + C 3 2 1 1.405635719749 120.42072474 179.10594487 + C 4 3 2 1.397594296406 120.54423144 359.40144658 + C 5 4 3 1.411585631547 119.09884833 0.26610783 + C 6 5 4 1.486664681187 120.00448255 179.83491790 + O 7 6 5 1.219062431334 124.75988090 0.03223343 + C 6 5 4 1.405047678913 120.70941427 0.27785050 + H 1 2 3 0.975296072038 108.78948721 15.23231888 + H 3 2 1 1.102815837374 119.55073351 359.37151862 + H 4 3 2 1.100739174436 119.18803883 179.75960504 + H 5 4 3 1.099527839077 122.36082205 180.22876404 + H 7 6 5 1.133096369715 114.03143351 180.06210299 + H 9 6 5 1.101254028772 120.86174628 179.51205860 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.570750015322 0.00000000 0.00000000 + C 2 1 0 2.664838648735 122.99964168 0.00000000 + C 3 2 1 2.656266554384 120.42072474 179.10594487 + C 4 3 2 2.641070466537 120.54423144 359.40144658 + C 5 4 3 2.667510258202 119.09884833 0.26610783 + C 6 5 4 2.809389100417 120.00448255 179.83491790 + O 7 6 5 2.303694135373 124.75988090 0.03223343 + C 6 5 4 2.655155318246 120.70941427 0.27785050 + H 1 2 3 1.843042475641 108.78948721 15.23231888 + H 3 2 1 2.084019908787 119.55073351 359.37151862 + H 4 3 2 2.080095584563 119.18803883 179.75960504 + H 5 4 3 2.077806492478 122.36082205 180.22876404 + H 7 6 5 2.141241822101 114.03143351 180.06210299 + H 9 6 5 2.081068518256 120.86174628 179.51205860 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2433 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6553 + la=0 lb=0: 719 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.864665123164 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.809e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73631 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4909 +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: 19.9 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: 9.3 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 -419.9926160956302397 0.00e+00 1.06e-03 1.67e-02 3.38e-02 0.700 0.1 + 2 -419.9935022911694773 -8.86e-04 9.32e-04 1.48e-02 2.45e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9941617706670627 -6.59e-04 6.92e-04 1.08e-02 1.72e-02 0.700 0.1 + 4 -419.9946213677835090 -4.60e-04 1.67e-03 2.56e-02 1.21e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9956866299514218 -1.07e-03 6.17e-05 5.77e-04 3.05e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9956871303530193 -5.00e-07 6.10e-05 4.90e-04 7.36e-05 0.1 + 7 -419.9956869164429349 2.14e-07 3.64e-05 2.96e-04 1.28e-04 0.1 + 8 -419.9956873401785629 -4.24e-07 2.41e-05 2.16e-04 3.83e-05 0.1 + 9 -419.9956872748880983 6.53e-08 1.59e-05 1.67e-04 7.47e-05 0.1 + 10 -419.9956873598118250 -8.49e-08 7.53e-06 5.00e-05 8.80e-06 0.1 + 11 -419.9956873540855327 5.73e-09 4.20e-06 3.91e-05 1.57e-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 : -419.99568736175848 Eh -11428.66368 eV + +Components: +Nuclear Repulsion : 396.86466512316423 Eh 10799.23656 eV +Electronic Energy : -816.86035248492271 Eh -22227.90024 eV +One Electron Energy: -1356.97065176003457 Eh -36925.04867 eV +Two Electron Energy: 540.11029927511186 Eh 14697.14843 eV + +Virial components: +Potential Energy : -836.03464931109022 Eh -22749.65938 eV +Kinetic Energy : 416.03896194933174 Eh 11320.99570 eV +Virial Ratio : 2.00951046842798 + +DFT components: +N(Alpha) : 31.999981744621 electrons +N(Beta) : 31.999981744621 electrons +N(Total) : 63.999963489241 electrons +E(X) : -54.607852841903 Eh +E(C) : -2.144683741969 Eh +E(XC) : -56.752536583872 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7263e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9108e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2042e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0517e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5722e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3130e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015278936 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.010966298227 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291169 -0.000252831 0.000059235 + 2 C : -0.000257773 -0.000148464 0.000036898 + 3 C : -0.000275984 0.000121957 -0.000029889 + 4 C : -0.000137134 0.000357266 -0.000089992 + 5 C : 0.000075899 0.000268650 -0.000067394 + 6 C : 0.000226052 -0.000015858 0.000004784 + 7 C : 0.000371171 -0.000116415 0.000030147 + 8 O : 0.000346197 0.000006720 -0.000001157 + 9 C : -0.000034913 -0.000247662 0.000062870 + 10 H : -0.000052610 -0.000054130 0.000013056 + 11 H : -0.000105886 0.000044273 -0.000009614 + 12 H : -0.000033655 0.000110169 -0.000027866 + 13 H : 0.000063031 0.000094729 -0.000023698 + 14 H : 0.000107049 -0.000039332 0.000010236 + 15 H : -0.000000275 -0.000129072 0.000032384 + +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 ... 0.0010190832 +RMS gradient ... 0.0001519160 +MAX gradient ... 0.0003711706 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000042174 0.001143357 0.002955751 + 2 C : -0.000525305 -0.000215348 -0.001178208 + 3 C : 0.000260809 0.000294576 0.000912841 + 4 C : -0.000186410 -0.000285811 -0.000034323 + 5 C : 0.000154900 0.000088216 0.000021376 + 6 C : -0.000294757 0.000054089 0.000204809 + 7 C : 0.000044641 -0.000029072 0.000107564 + 8 O : 0.000000414 -0.000000037 -0.000065393 + 9 C : 0.000168802 -0.000261201 -0.000731857 + 10 H : 0.000375255 -0.000921344 -0.002114433 + 11 H : 0.000023175 0.000157691 0.000083405 + 12 H : 0.000031588 -0.000008823 -0.000017714 + 13 H : -0.000005625 -0.000035124 -0.000009796 + 14 H : -0.000050326 0.000042954 -0.000028987 + 15 H : -0.000039333 -0.000024122 -0.000105036 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000599656 0.0000396729 0.0000508098 + +Norm of the Cartesian gradient ... 0.0043807201 +RMS gradient ... 0.0006530392 +MAX gradient ... 0.0029557510 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.422 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.021 sec ( 4.9%) +RI-J Coulomb gradient .... 0.119 sec ( 28.1%) +XC gradient .... 0.249 sec ( 58.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.010966298 Eh +Current gradient norm .... 0.004380720 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.338 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.934739090 +Lowest eigenvalues of augmented Hessian: + -0.001097530 0.007574889 0.016203737 0.025130071 0.027951790 +Length of the computed step .... 0.380143319 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.005480 + iter: 5 x= 0.000206 g= 166.105627 f(x)= 0.271471 + iter: 10 x= -0.002055 g= 26.689510 f(x)= 0.000000 +The output lambda is .... -0.002055 (11 iterations) +The final length of the internal step .... 0.337500000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0412321875 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0485344764 RMS(Int)= 0.7683157958 + Iter 5: RMS(Cart)= 0.0000180481 RMS(Int)= 0.0000146154 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000604382 +Previously predicted energy change .... -0.000848535 +Actually observed energy change .... -0.000818078 +Ratio of predicted to observed change .... 0.964106584 +New trust radius .... 0.506250000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008180780 0.0000050000 NO + RMS gradient 0.0003717122 0.0001000000 NO + MAX gradient 0.0021213316 0.0003000000 NO + RMS step 0.0412321875 0.0020000000 NO + MAX step 0.2463291090 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0021 Max(Angles) 0.20 + Max(Dihed) 14.11 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) 1.3604 -0.000278 -0.0021 1.3583 + 2. B(C 2,C 1) 1.4102 0.000023 -0.0006 1.4096 + 3. B(C 3,C 2) 1.4056 -0.000184 0.0003 1.4059 + 4. B(C 4,C 3) 1.3976 -0.000006 -0.0004 1.3972 + 5. B(C 5,C 4) 1.4116 -0.000116 0.0004 1.4120 + 6. B(C 6,C 5) 1.4867 -0.000008 0.0001 1.4868 + 7. B(O 7,C 6) 1.2191 0.000010 -0.0000 1.2190 + 8. B(C 8,C 5) 1.4050 -0.000182 -0.0008 1.4043 + 9. B(C 8,C 1) 1.4075 -0.000011 0.0007 1.4082 + 10. B(H 9,O 0) 0.9753 0.000048 0.0002 0.9755 + 11. B(H 10,C 2) 1.1028 0.000014 0.0003 1.1031 + 12. B(H 11,C 3) 1.1007 -0.000012 -0.0000 1.1007 + 13. B(H 12,C 4) 1.0995 -0.000026 -0.0001 1.0994 + 14. B(H 13,C 6) 1.1331 -0.000055 -0.0001 1.1330 + 15. B(H 14,C 8) 1.1013 -0.000011 -0.0000 1.1012 + 16. A(C 1,O 0,H 9) 108.79 -0.000054 -0.12 108.67 + 17. A(O 0,C 1,C 8) 117.78 -0.000492 -0.14 117.64 + 18. A(C 2,C 1,C 8) 119.21 -0.000051 -0.04 119.17 + 19. A(O 0,C 1,C 2) 123.00 0.000540 0.20 123.20 + 20. A(C 1,C 2,C 3) 120.42 -0.000032 0.02 120.44 + 21. A(C 3,C 2,H 10) 120.03 -0.000125 -0.18 119.84 + 22. A(C 1,C 2,H 10) 119.55 0.000157 0.16 119.72 + 23. A(C 2,C 3,H 11) 119.19 -0.000017 -0.08 119.11 + 24. A(C 2,C 3,C 4) 120.54 0.000098 0.04 120.59 + 25. A(C 4,C 3,H 11) 120.27 -0.000081 0.04 120.31 + 26. A(C 5,C 4,H 12) 118.54 0.000035 0.03 118.57 + 27. A(C 3,C 4,C 5) 119.10 -0.000112 -0.08 119.02 + 28. A(C 3,C 4,H 12) 122.36 0.000077 0.05 122.41 + 29. A(C 4,C 5,C 6) 120.00 -0.000018 0.01 120.01 + 30. A(C 4,C 5,C 8) 120.71 0.000088 0.07 120.77 + 31. A(C 6,C 5,C 8) 119.28 -0.000071 -0.07 119.21 + 32. A(C 5,C 6,O 7) 124.76 0.000014 -0.00 124.76 + 33. A(O 7,C 6,H 13) 121.21 0.000039 0.03 121.24 + 34. A(C 5,C 6,H 13) 114.03 -0.000053 -0.03 114.00 + 35. A(C 5,C 8,H 14) 120.86 0.000037 -0.01 120.86 + 36. A(C 1,C 8,C 5) 120.01 0.000008 -0.01 120.01 + 37. A(C 1,C 8,H 14) 119.12 -0.000044 0.01 119.14 + 38. D(C 2,C 1,O 0,H 9) 15.23 0.002121 -14.11 1.12 + 39. D(C 8,C 1,O 0,H 9) -166.03 0.001958 -13.03 -179.06 + 40. D(C 3,C 2,C 1,C 8) 0.38 0.000068 -0.38 0.00 + 41. D(H 10,C 2,C 1,O 0) -0.63 -0.000067 0.51 -0.12 + 42. D(C 3,C 2,C 1,O 0) 179.11 -0.000103 0.71 179.82 + 43. D(H 10,C 2,C 1,C 8) -179.35 0.000104 -0.58 -179.93 + 44. D(C 4,C 3,C 2,C 1) -0.60 -0.000083 0.45 -0.15 + 45. D(H 11,C 3,C 2,H 10) -0.51 -0.000061 0.34 -0.17 + 46. D(H 11,C 3,C 2,C 1) 179.76 -0.000026 0.13 179.89 + 47. D(C 4,C 3,C 2,H 10) 179.13 -0.000118 0.65 179.79 + 48. D(H 12,C 4,C 3,C 2) -179.77 0.000030 -0.16 -179.93 + 49. D(H 12,C 4,C 3,H 11) -0.13 -0.000027 0.16 0.02 + 50. D(C 5,C 4,C 3,H 11) 179.90 -0.000029 0.18 180.09 + 51. D(C 5,C 4,C 3,C 2) 0.27 0.000028 -0.14 0.13 + 52. D(C 6,C 5,C 4,C 3) 179.83 -0.000006 0.03 179.87 + 53. D(C 8,C 5,C 4,H 12) -179.69 0.000039 -0.22 -179.91 + 54. D(C 8,C 5,C 4,C 3) 0.28 0.000041 -0.24 0.03 + 55. D(C 6,C 5,C 4,H 12) -0.13 -0.000008 0.05 -0.08 + 56. D(H 13,C 6,C 5,C 8) -0.37 -0.000005 0.33 -0.04 + 57. D(H 13,C 6,C 5,C 4) -179.94 0.000041 0.05 -179.89 + 58. D(O 7,C 6,C 5,C 8) 179.60 -0.000082 0.25 179.84 + 59. D(O 7,C 6,C 5,C 4) 0.03 -0.000036 -0.03 0.00 + 60. D(H 14,C 8,C 5,C 6) -0.05 -0.000005 -0.04 -0.09 + 61. D(H 14,C 8,C 5,C 4) 179.51 -0.000051 0.24 179.75 + 62. D(C 1,C 8,C 5,C 6) 179.95 -0.000009 0.04 179.99 + 63. D(C 1,C 8,C 5,C 4) -0.49 -0.000055 0.32 -0.18 + 64. D(H 14,C 8,C 1,C 2) -179.84 -0.000003 0.07 -179.77 + 65. D(H 14,C 8,C 1,O 0) 1.36 0.000146 -0.98 0.39 + 66. D(C 5,C 8,C 1,C 2) 0.16 0.000000 -0.01 0.15 + 67. D(C 5,C 8,C 1,O 0) -178.63 0.000149 -1.06 -179.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.932 %) +Internal coordinates : 0.000 s ( 1.198 %) +B/P matrices and projection : 0.001 s (26.964 %) +Hessian update/contruction : 0.000 s ( 7.301 %) +Making the step : 0.001 s (13.693 %) +Converting the step to Cartesian: 0.000 s ( 1.043 %) +Storing new data : 0.000 s ( 0.510 %) +Checking convergence : 0.000 s ( 0.621 %) +Final printing : 0.002 s (47.670 %) +Total time : 0.005 s + +Time for energy+gradient : 4.166 s +Time for complete geometry iter : 4.741 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.191649 -1.700211 0.393529 + C -1.274536 -0.725233 0.162539 + C -1.623495 0.600944 -0.163553 + C -0.625521 1.565558 -0.387682 + C 0.726172 1.226445 -0.287938 + C 1.076847 -0.101645 0.039034 + C 2.508561 -0.487462 0.148132 + O 3.447664 0.269984 -0.026234 + C 0.086665 -1.072289 0.261251 + H -3.083908 -1.323617 0.276463 + H -2.687071 0.882939 -0.242177 + H -0.922799 2.594208 -0.642727 + H 1.530861 1.956499 -0.455842 + H 2.673514 -1.576689 0.412846 + H 0.358695 -2.109431 0.512360 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.141616 -3.212934 0.743662 + 1 C 6.0000 0 12.011 -2.408523 -1.370492 0.307154 + 2 C 6.0000 0 12.011 -3.067961 1.135620 -0.309070 + 3 C 6.0000 0 12.011 -1.182063 2.958476 -0.732613 + 4 C 6.0000 0 12.011 1.372267 2.317646 -0.544123 + 5 C 6.0000 0 12.011 2.034945 -0.192081 0.073763 + 6 C 6.0000 0 12.011 4.740494 -0.921169 0.279929 + 7 O 8.0000 0 15.999 6.515141 0.510195 -0.049575 + 8 C 6.0000 0 12.011 0.163773 -2.026333 0.493693 + 9 H 1.0000 0 1.008 -5.827742 -2.501274 0.522439 + 10 H 1.0000 0 1.008 -5.077828 1.668512 -0.457649 + 11 H 1.0000 0 1.008 -1.743837 4.902343 -1.214578 + 12 H 1.0000 0 1.008 2.892908 3.697246 -0.861417 + 13 H 1.0000 0 1.008 5.052209 -2.979510 0.780165 + 14 H 1.0000 0 1.008 0.677835 -3.986247 0.968219 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358320762064 0.00000000 0.00000000 + C 2 1 0 1.409558011333 123.19645820 0.00000000 + C 3 2 1 1.405939743077 120.44187712 179.82869198 + C 4 3 2 1.397147157788 120.58556356 359.85232071 + C 5 4 3 1.411986558717 119.01925682 0.12780151 + C 6 5 4 1.486796620695 120.01476597 179.86957845 + O 7 6 5 1.219032848721 124.75678099 0.00000000 + C 6 5 4 1.404275990098 120.77452643 0.03218475 + H 1 2 3 0.975528264938 108.66588639 1.11759646 + H 3 2 1 1.103130605846 119.71511128 359.88888220 + H 4 3 2 1.100701435836 119.10523496 179.89384130 + H 5 4 3 1.099405933281 122.41445625 180.06693505 + H 7 6 5 1.133004119690 114.00447263 180.11558275 + H 9 6 5 1.101234976651 120.85587571 179.75218879 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.566854242320 0.00000000 0.00000000 + C 2 1 0 2.663678611293 123.19645820 0.00000000 + C 3 2 1 2.656841075212 120.44187712 179.82869198 + C 4 3 2 2.640225497005 120.58556356 359.85232071 + C 5 4 3 2.668267900754 119.01925682 0.12780151 + C 6 5 4 2.809638429953 120.01476597 179.86957845 + O 7 6 5 2.303638232337 124.75678099 0.00000000 + C 6 5 4 2.653697037726 120.77452643 0.03218475 + H 1 2 3 1.843481256632 108.66588639 1.11759646 + H 3 2 1 2.084614734996 119.71511128 359.88888220 + H 4 3 2 2.080024268943 119.10523496 179.89384130 + H 5 4 3 2.077576123908 122.41445625 180.06693505 + H 7 6 5 2.141067494819 114.00447263 180.11558275 + H 9 6 5 2.081032514966 120.85587571 179.75218879 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2433 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6555 + la=0 lb=0: 719 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.950702473904 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.807e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73619 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9894147500793906 0.00e+00 1.58e-03 2.70e-02 5.44e-02 0.700 0.1 + 2 -419.9913796060097866 -1.96e-03 1.37e-03 2.39e-02 3.94e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9928382454630764 -1.46e-03 1.01e-03 1.74e-02 2.75e-02 0.700 0.1 + 4 -419.9938538387983726 -1.02e-03 2.44e-03 4.12e-02 1.94e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9962093610660077 -2.36e-03 9.21e-05 8.88e-04 4.63e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9962103963447362 -1.04e-06 1.02e-04 8.51e-04 1.33e-04 0.1 + 7 -419.9962094508084647 9.46e-07 6.07e-05 6.12e-04 2.89e-04 0.1 + 8 -419.9962109879076024 -1.54e-06 2.44e-05 1.64e-04 3.00e-05 0.1 + 9 -419.9962109185228201 6.94e-08 1.52e-05 1.06e-04 6.23e-05 0.1 + 10 -419.9962110081347646 -8.96e-08 8.57e-06 6.96e-05 1.09e-05 0.1 + 11 -419.9962110009810203 7.15e-09 5.59e-06 4.69e-05 2.25e-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 : -419.99621101187665 Eh -11428.67792 eV + +Components: +Nuclear Repulsion : 396.95070247390390 Eh 10801.57776 eV +Electronic Energy : -816.94691348578056 Eh -22230.25568 eV +One Electron Energy: -1357.13325896275592 Eh -36929.47343 eV +Two Electron Energy: 540.18634547697536 Eh 14699.21775 eV + +Virial components: +Potential Energy : -836.03837325381551 Eh -22749.76071 eV +Kinetic Energy : 416.04216224193891 Eh 11321.08279 eV +Virial Ratio : 2.00950396168655 + +DFT components: +N(Alpha) : 31.999978251598 electrons +N(Beta) : 31.999978251598 electrons +N(Total) : 63.999956503195 electrons +E(X) : -54.608469630752 Eh +E(C) : -2.144793482693 Eh +E(XC) : -56.753263113445 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.1537e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6925e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5945e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.6312e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2450e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7240e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015282069 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.011493080530 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291124 -0.000253343 0.000058369 + 2 C : -0.000257675 -0.000149700 0.000033476 + 3 C : -0.000276417 0.000120729 -0.000032464 + 4 C : -0.000137302 0.000357516 -0.000088645 + 5 C : 0.000075809 0.000269808 -0.000064504 + 6 C : 0.000225987 -0.000015030 0.000006379 + 7 C : 0.000371281 -0.000115691 0.000032406 + 8 O : 0.000346329 0.000007676 0.000001986 + 9 C : -0.000034615 -0.000248523 0.000059816 + 10 H : -0.000052297 -0.000054448 0.000012720 + 11 H : -0.000105919 0.000044009 -0.000011760 + 12 H : -0.000033753 0.000110285 -0.000027317 + 13 H : 0.000062895 0.000095223 -0.000022332 + 14 H : 0.000107078 -0.000039180 0.000010715 + 15 H : -0.000000277 -0.000129330 0.000031156 + +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 ... 0.0010194325 +RMS gradient ... 0.0001519680 +MAX gradient ... 0.0003712806 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001336150 -0.000003167 0.000374611 + 2 C : -0.001556944 0.000237320 -0.000339820 + 3 C : 0.000392172 -0.000451723 0.000190505 + 4 C : -0.000021915 -0.000314933 0.000012020 + 5 C : 0.000117871 0.000372789 -0.000050574 + 6 C : -0.000672406 -0.000159375 0.000160927 + 7 C : 0.000148861 -0.000162731 0.000245845 + 8 O : -0.000037758 0.000033061 -0.000101107 + 9 C : 0.000508244 -0.000091754 0.000029239 + 10 H : -0.000018037 0.000222084 -0.000218859 + 11 H : 0.000004213 0.000388712 -0.000040626 + 12 H : -0.000021251 -0.000055360 -0.000036824 + 13 H : -0.000027088 -0.000067680 0.000008394 + 14 H : -0.000120713 0.000078361 -0.000088961 + 15 H : -0.000031399 -0.000025606 -0.000144770 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000329010 0.0000436825 0.0000570289 + +Norm of the Cartesian gradient ... 0.0025249791 +RMS gradient ... 0.0003764017 +MAX gradient ... 0.0015569442 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.445 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.5%) +RI-J Coulomb gradient .... 0.123 sec ( 27.7%) +XC gradient .... 0.267 sec ( 59.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.011493081 Eh +Current gradient norm .... 0.002524979 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.506 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999667320 +Lowest eigenvalues of augmented Hessian: + -0.000015967 0.008007588 0.016204350 0.025136596 0.027953127 +Length of the computed step .... 0.025801025 +The final length of the internal step .... 0.025801025 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031520969 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0033597301 RMS(Int)= 0.7674677026 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007989 +Previously predicted energy change .... -0.000604382 +Actually observed energy change .... -0.000526782 +Ratio of predicted to observed change .... 0.871604274 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005267823 0.0000050000 NO + RMS gradient 0.0002404736 0.0001000000 NO + MAX gradient 0.0010213461 0.0003000000 NO + RMS step 0.0031520969 0.0020000000 NO + MAX step 0.0178408615 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.13 + Max(Dihed) 1.02 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) 1.3583 -0.001021 0.0011 1.3594 + 2. B(C 2,C 1) 1.4096 -0.000240 0.0001 1.4096 + 3. B(C 3,C 2) 1.4059 -0.000163 0.0001 1.4060 + 4. B(C 4,C 3) 1.3971 -0.000164 0.0001 1.3972 + 5. B(C 5,C 4) 1.4120 -0.000009 -0.0001 1.4119 + 6. B(C 6,C 5) 1.4868 0.000008 -0.0001 1.4867 + 7. B(O 7,C 6) 1.2190 0.000005 0.0000 1.2191 + 8. B(C 8,C 5) 1.4043 -0.000500 0.0003 1.4046 + 9. B(C 8,C 1) 1.4082 0.000064 -0.0002 1.4080 + 10. B(H 9,O 0) 0.9755 0.000130 -0.0001 0.9754 + 11. B(H 10,C 2) 1.1031 0.000098 -0.0002 1.1030 + 12. B(H 11,C 3) 1.1007 -0.000037 0.0000 1.1007 + 13. B(H 12,C 4) 1.0994 -0.000066 0.0001 1.0995 + 14. B(H 13,C 6) 1.1330 -0.000113 0.0000 1.1330 + 15. B(H 14,C 8) 1.1012 -0.000017 -0.0000 1.1012 + 16. A(C 1,O 0,H 9) 108.67 -0.000441 0.07 108.74 + 17. A(O 0,C 1,C 8) 117.63 -0.000847 0.12 117.75 + 18. A(C 2,C 1,C 8) 119.17 -0.000056 0.02 119.19 + 19. A(O 0,C 1,C 2) 123.20 0.000903 -0.13 123.06 + 20. A(C 1,C 2,C 3) 120.44 -0.000019 0.00 120.44 + 21. A(C 3,C 2,H 10) 119.84 -0.000382 0.07 119.91 + 22. A(C 1,C 2,H 10) 119.72 0.000401 -0.07 119.65 + 23. A(C 2,C 3,H 11) 119.11 -0.000109 0.02 119.13 + 24. A(C 2,C 3,C 4) 120.59 0.000152 -0.03 120.55 + 25. A(C 4,C 3,H 11) 120.31 -0.000043 0.01 120.32 + 26. A(C 5,C 4,H 12) 118.57 0.000094 -0.02 118.55 + 27. A(C 3,C 4,C 5) 119.02 -0.000255 0.05 119.07 + 28. A(C 3,C 4,H 12) 122.41 0.000161 -0.03 122.39 + 29. A(C 4,C 5,C 6) 120.01 0.000029 -0.00 120.01 + 30. A(C 4,C 5,C 8) 120.77 0.000204 -0.03 120.74 + 31. A(C 6,C 5,C 8) 119.21 -0.000233 0.03 119.25 + 32. A(C 5,C 6,O 7) 124.76 -0.000026 -0.01 124.75 + 33. A(O 7,C 6,H 13) 121.24 0.000127 -0.02 121.22 + 34. A(C 5,C 6,H 13) 114.00 -0.000101 0.03 114.03 + 35. A(C 5,C 8,H 14) 120.86 0.000045 -0.01 120.85 + 36. A(C 1,C 8,C 5) 120.01 -0.000026 0.00 120.01 + 37. A(C 1,C 8,H 14) 119.13 -0.000019 0.01 119.14 + 38. D(C 2,C 1,O 0,H 9) 1.12 0.000168 -1.02 0.10 + 39. D(C 8,C 1,O 0,H 9) -179.06 0.000107 -0.84 -179.90 + 40. D(C 3,C 2,C 1,C 8) 0.01 0.000018 -0.05 -0.05 + 41. D(H 10,C 2,C 1,O 0) -0.11 -0.000038 0.11 -0.00 + 42. D(C 3,C 2,C 1,O 0) 179.83 -0.000045 0.13 179.96 + 43. D(H 10,C 2,C 1,C 8) -179.93 0.000025 -0.07 -180.01 + 44. D(C 4,C 3,C 2,C 1) -0.15 -0.000060 0.14 -0.01 + 45. D(H 11,C 3,C 2,H 10) -0.17 -0.000041 0.10 -0.07 + 46. D(H 11,C 3,C 2,C 1) 179.89 -0.000034 0.08 179.97 + 47. D(C 4,C 3,C 2,H 10) 179.79 -0.000066 0.16 179.95 + 48. D(H 12,C 4,C 3,C 2) -179.93 0.000021 -0.04 -179.98 + 49. D(H 12,C 4,C 3,H 11) 0.02 -0.000006 0.02 0.04 + 50. D(C 5,C 4,C 3,H 11) -179.91 0.000017 -0.03 -179.94 + 51. D(C 5,C 4,C 3,C 2) 0.13 0.000043 -0.09 0.03 + 52. D(C 6,C 5,C 4,C 3) 179.87 -0.000031 0.08 179.95 + 53. D(C 8,C 5,C 4,H 12) -179.91 0.000036 -0.09 -180.00 + 54. D(C 8,C 5,C 4,C 3) 0.03 0.000014 -0.04 -0.01 + 55. D(C 6,C 5,C 4,H 12) -0.07 -0.000009 0.03 -0.04 + 56. D(H 13,C 6,C 5,C 8) -0.04 0.000044 0.08 0.04 + 57. D(H 13,C 6,C 5,C 4) -179.88 0.000088 -0.04 -179.92 + 58. D(O 7,C 6,C 5,C 8) 179.84 -0.000106 0.11 179.95 + 59. D(O 7,C 6,C 5,C 4) 0.00 -0.000062 -0.01 -0.01 + 60. D(H 14,C 8,C 5,C 6) -0.09 -0.000028 0.04 -0.05 + 61. D(H 14,C 8,C 5,C 4) 179.75 -0.000072 0.16 179.91 + 62. D(C 1,C 8,C 5,C 6) 179.99 -0.000011 0.01 179.99 + 63. D(C 1,C 8,C 5,C 4) -0.17 -0.000055 0.13 -0.05 + 64. D(H 14,C 8,C 1,C 2) -179.77 0.000055 -0.11 -179.89 + 65. D(H 14,C 8,C 1,O 0) 0.39 0.000111 -0.29 0.11 + 66. D(C 5,C 8,C 1,C 2) 0.15 0.000039 -0.08 0.07 + 67. D(C 5,C 8,C 1,O 0) -179.68 0.000095 -0.25 -179.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.304 %) +Internal coordinates : 0.000 s ( 0.344 %) +B/P matrices and projection : 0.000 s ( 7.374 %) +Hessian update/contruction : 0.000 s ( 3.444 %) +Making the step : 0.000 s ( 7.455 %) +Converting the step to Cartesian: 0.000 s ( 0.648 %) +Storing new data : 0.000 s ( 0.446 %) +Checking convergence : 0.000 s ( 0.567 %) +Final printing : 0.004 s (79.417 %) +Total time : 0.005 s + +Time for energy+gradient : 4.157 s +Time for complete geometry iter : 4.714 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.194064 -1.700713 0.387910 + C -1.274065 -0.725820 0.161452 + C -1.623284 0.600331 -0.164747 + C -0.625512 1.565678 -0.387080 + C 0.726147 1.225844 -0.288092 + C 1.077460 -0.102199 0.038004 + C 2.509288 -0.487112 0.147811 + O 3.447944 0.271211 -0.025471 + C 0.086903 -1.072755 0.261121 + H -3.086098 -1.320057 0.283716 + H -2.687088 0.880380 -0.244899 + H -0.922653 2.594651 -0.640979 + H 1.530795 1.956204 -0.455307 + H 2.675294 -1.576217 0.412407 + H 0.358934 -2.109426 0.514156 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.146181 -3.213881 0.733044 + 1 C 6.0000 0 12.011 -2.407635 -1.371601 0.305101 + 2 C 6.0000 0 12.011 -3.067562 1.134461 -0.311327 + 3 C 6.0000 0 12.011 -1.182046 2.958702 -0.731476 + 4 C 6.0000 0 12.011 1.372218 2.316510 -0.544416 + 5 C 6.0000 0 12.011 2.036104 -0.193127 0.071817 + 6 C 6.0000 0 12.011 4.741867 -0.920507 0.279322 + 7 O 8.0000 0 15.999 6.515669 0.512514 -0.048134 + 8 C 6.0000 0 12.011 0.164223 -2.027214 0.493447 + 9 H 1.0000 0 1.008 -5.831879 -2.494545 0.536146 + 10 H 1.0000 0 1.008 -5.077860 1.663676 -0.462793 + 11 H 1.0000 0 1.008 -1.743562 4.903180 -1.211275 + 12 H 1.0000 0 1.008 2.892784 3.696689 -0.860406 + 13 H 1.0000 0 1.008 5.055573 -2.978618 0.779335 + 14 H 1.0000 0 1.008 0.678288 -3.986238 0.971614 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359447298715 0.00000000 0.00000000 + C 2 1 0 1.409622630905 123.06236178 0.00000000 + C 3 2 1 1.406013854715 120.44515101 179.95761213 + C 4 3 2 1.397234971230 120.55101239 0.00000000 + C 5 4 3 1.411898687355 119.06769144 0.03367729 + C 6 5 4 1.486723375808 120.01441009 179.95281548 + O 7 6 5 1.219079351144 124.74987045 0.00000000 + C 6 5 4 1.404622789060 120.74039742 0.00000000 + H 1 2 3 0.975437681448 108.73763073 0.09550354 + H 3 2 1 1.102964444765 119.64532534 0.00000000 + H 4 3 2 1.100701601321 119.12683347 179.97212275 + H 5 4 3 1.099474727229 122.38706595 180.02351714 + H 7 6 5 1.133013456640 114.03048669 180.07677288 + H 9 6 5 1.101232864958 120.84765954 179.91229152 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.568983088071 0.00000000 0.00000000 + C 2 1 0 2.663800724587 123.06236178 0.00000000 + C 3 2 1 2.656981125910 120.44515101 179.95761213 + C 4 3 2 2.640391440363 120.55101239 0.00000000 + C 5 4 3 2.668101847943 119.06769144 0.03367729 + C 6 5 4 2.809500017177 120.01441009 179.95281548 + O 7 6 5 2.303726109180 124.74987045 0.00000000 + C 6 5 4 2.654352392788 120.74039742 0.00000000 + H 1 2 3 1.843310078644 108.73763073 0.09550354 + H 3 2 1 2.084300736059 119.64532534 0.00000000 + H 4 3 2 2.080024581666 119.12683347 179.97212275 + H 5 4 3 2.077706125630 122.38706595 180.02351714 + H 7 6 5 2.141085139098 114.03048669 180.07677288 + H 9 6 5 2.081028524444 120.84765954 179.91229152 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2433 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6555 + la=0 lb=0: 719 shell pairs + la=1 lb=0: 873 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.902595544031 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.807e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73617 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.3 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 -419.9961863229301002 0.00e+00 1.16e-04 1.79e-03 3.65e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -419.9961968043648426 -1.05e-05 3.39e-04 5.26e-03 2.65e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -419.9962223928036451 -2.56e-05 5.91e-05 5.29e-04 1.12e-04 0.1 + 4 -419.9962226341834253 -2.41e-07 2.97e-05 2.48e-04 5.99e-05 0.1 + 5 -419.9962226298234214 4.36e-09 2.21e-05 1.35e-04 8.14e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99622270782760 Eh -11428.67824 eV + +Components: +Nuclear Repulsion : 396.90259554403070 Eh 10800.26870 eV +Electronic Energy : -816.89881825185830 Eh -22228.94694 eV +One Electron Energy: -1357.03677491783287 Eh -36926.84797 eV +Two Electron Energy: 540.13795666597457 Eh 14697.90103 eV + +Virial components: +Potential Energy : -836.03476764895299 Eh -22749.66260 eV +Kinetic Energy : 416.03854494112545 Eh 11320.98436 eV +Virial Ratio : 2.00951276706167 + +DFT components: +N(Alpha) : 31.999978444195 electrons +N(Beta) : 31.999978444195 electrons +N(Total) : 63.999956888390 electrons +E(X) : -54.607765967869 Eh +E(C) : -2.144724060168 Eh +E(XC) : -56.752490028038 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.3600e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3512e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2081e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6460e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.1441e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7363e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015280461 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.011503169115 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291312 -0.000252962 0.000058018 + 2 C : -0.000257578 -0.000149739 0.000033328 + 3 C : -0.000276350 0.000120612 -0.000032548 + 4 C : -0.000137287 0.000357589 -0.000088390 + 5 C : 0.000075709 0.000269626 -0.000064383 + 6 C : 0.000226009 -0.000015202 0.000006406 + 7 C : 0.000371235 -0.000115583 0.000032391 + 8 O : 0.000346238 0.000007847 0.000002104 + 9 C : -0.000034445 -0.000248603 0.000059841 + 10 H : -0.000052348 -0.000054435 0.000012622 + 11 H : -0.000105893 0.000043808 -0.000011873 + 12 H : -0.000033750 0.000110320 -0.000027203 + 13 H : 0.000062897 0.000095191 -0.000022289 + 14 H : 0.000107054 -0.000039128 0.000010707 + 15 H : -0.000000179 -0.000129340 0.000031269 + +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 ... 0.0010192083 +RMS gradient ... 0.0001519346 +MAX gradient ... 0.0003712349 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000349996 -0.000243244 0.000113948 + 2 C : -0.000542654 0.000502719 -0.000123221 + 3 C : 0.000129860 -0.000489343 0.000083453 + 4 C : 0.000074721 -0.000105236 0.000042565 + 5 C : 0.000006007 0.000166266 -0.000043117 + 6 C : -0.000314572 -0.000090724 -0.000000922 + 7 C : 0.000048360 -0.000157546 0.000205020 + 8 O : 0.000014570 0.000054343 -0.000076140 + 9 C : 0.000408391 0.000068551 0.000018769 + 10 H : -0.000093039 0.000069189 -0.000036955 + 11 H : 0.000069251 0.000241443 -0.000041125 + 12 H : -0.000032951 -0.000040689 -0.000021247 + 13 H : -0.000012625 -0.000046496 0.000018150 + 14 H : -0.000067691 0.000071409 -0.000075062 + 15 H : -0.000037625 -0.000000643 -0.000064116 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000404820 0.0000369587 0.0000646221 + +Norm of the Cartesian gradient ... 0.0012376513 +RMS gradient ... 0.0001844982 +MAX gradient ... 0.0005426544 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.537 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 3.7%) +RI-J Coulomb gradient .... 0.141 sec ( 26.3%) +XC gradient .... 0.341 sec ( 63.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.011503169 Eh +Current gradient norm .... 0.001237651 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 .... 0.999969732 +Lowest eigenvalues of augmented Hessian: + -0.000003327 0.008082990 0.016205939 0.024904395 0.027432249 +Length of the computed step .... 0.007780685 +The final length of the internal step .... 0.007780685 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009505620 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0013469278 RMS(Int)= 2.1706789059 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001664 +Previously predicted energy change .... -0.000007989 +Actually observed energy change .... -0.000010089 +Ratio of predicted to observed change .... 1.262818546 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000100886 0.0000050000 NO + RMS gradient 0.0001062783 0.0001000000 NO + MAX gradient 0.0004159027 0.0003000000 NO + RMS step 0.0009505620 0.0020000000 YES + MAX step 0.0037280984 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.10 + Max(Dihed) 0.21 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) 1.3594 -0.000037 0.0002 1.3597 + 2. B(C 2,C 1) 1.4096 -0.000276 0.0003 1.4099 + 3. B(C 3,C 2) 1.4060 -0.000026 0.0000 1.4060 + 4. B(C 4,C 3) 1.3972 -0.000120 0.0001 1.3974 + 5. B(C 5,C 4) 1.4119 -0.000049 0.0000 1.4119 + 6. B(C 6,C 5) 1.4867 0.000008 -0.0000 1.4867 + 7. B(O 7,C 6) 1.2191 0.000055 -0.0000 1.2191 + 8. B(C 8,C 5) 1.4046 -0.000287 0.0003 1.4050 + 9. B(C 8,C 1) 1.4080 0.000147 -0.0002 1.4078 + 10. B(H 9,O 0) 0.9754 0.000117 -0.0002 0.9753 + 11. B(H 10,C 2) 1.1030 -0.000003 -0.0000 1.1029 + 12. B(H 11,C 3) 1.1007 -0.000024 0.0000 1.1007 + 13. B(H 12,C 4) 1.0995 -0.000043 0.0001 1.0995 + 14. B(H 13,C 6) 1.1330 -0.000095 0.0001 1.1332 + 15. B(H 14,C 8) 1.1012 -0.000024 0.0000 1.1013 + 16. A(C 1,O 0,H 9) 108.74 -0.000060 0.02 108.76 + 17. A(O 0,C 1,C 8) 117.75 -0.000330 0.08 117.83 + 18. A(C 2,C 1,C 8) 119.19 -0.000086 0.02 119.20 + 19. A(O 0,C 1,C 2) 123.06 0.000416 -0.10 122.96 + 20. A(C 1,C 2,C 3) 120.45 0.000007 -0.00 120.44 + 21. A(C 3,C 2,H 10) 119.91 -0.000270 0.07 119.98 + 22. A(C 1,C 2,H 10) 119.65 0.000262 -0.07 119.58 + 23. A(C 2,C 3,H 11) 119.13 -0.000091 0.02 119.15 + 24. A(C 2,C 3,C 4) 120.55 0.000099 -0.02 120.53 + 25. A(C 4,C 3,H 11) 120.32 -0.000008 0.00 120.32 + 26. A(C 5,C 4,H 12) 118.55 0.000034 -0.01 118.54 + 27. A(C 3,C 4,C 5) 119.07 -0.000129 0.03 119.10 + 28. A(C 3,C 4,H 12) 122.39 0.000094 -0.02 122.36 + 29. A(C 4,C 5,C 6) 120.01 0.000042 -0.01 120.01 + 30. A(C 4,C 5,C 8) 120.74 0.000065 -0.02 120.72 + 31. A(C 6,C 5,C 8) 119.25 -0.000107 0.02 119.27 + 32. A(C 5,C 6,O 7) 124.75 -0.000028 0.00 124.75 + 33. A(O 7,C 6,H 13) 121.22 0.000074 -0.02 121.20 + 34. A(C 5,C 6,H 13) 114.03 -0.000045 0.01 114.04 + 35. A(C 5,C 8,H 14) 120.85 0.000014 -0.01 120.84 + 36. A(C 1,C 8,C 5) 120.01 0.000044 -0.01 120.00 + 37. A(C 1,C 8,H 14) 119.14 -0.000058 0.01 119.16 + 38. D(C 2,C 1,O 0,H 9) 0.10 0.000015 -0.21 -0.12 + 39. D(C 8,C 1,O 0,H 9) -179.90 0.000019 -0.19 -180.09 + 40. D(C 3,C 2,C 1,C 8) -0.05 -0.000010 0.02 -0.03 + 41. D(H 10,C 2,C 1,O 0) -0.00 0.000001 0.01 0.01 + 42. D(C 3,C 2,C 1,O 0) 179.96 -0.000007 0.04 180.00 + 43. D(H 10,C 2,C 1,C 8) 179.99 -0.000002 -0.01 179.99 + 44. D(C 4,C 3,C 2,C 1) -0.01 -0.000006 0.03 0.03 + 45. D(H 11,C 3,C 2,H 10) -0.07 -0.000017 0.06 -0.01 + 46. D(H 11,C 3,C 2,C 1) 179.97 -0.000009 0.04 180.01 + 47. D(C 4,C 3,C 2,H 10) 179.95 -0.000013 0.06 180.01 + 48. D(H 12,C 4,C 3,C 2) -179.98 0.000005 -0.02 -179.99 + 49. D(H 12,C 4,C 3,H 11) 0.04 0.000009 -0.02 0.03 + 50. D(C 5,C 4,C 3,H 11) -179.95 0.000016 -0.05 -179.99 + 51. D(C 5,C 4,C 3,C 2) 0.03 0.000012 -0.04 -0.01 + 52. D(C 6,C 5,C 4,C 3) 179.95 -0.000012 0.05 180.00 + 53. D(C 8,C 5,C 4,H 12) -180.00 0.000004 -0.02 -180.02 + 54. D(C 8,C 5,C 4,C 3) -0.01 -0.000003 0.00 -0.00 + 55. D(C 6,C 5,C 4,H 12) -0.04 -0.000005 0.02 -0.01 + 56. D(H 13,C 6,C 5,C 8) 0.04 0.000051 -0.01 0.03 + 57. D(H 13,C 6,C 5,C 4) -179.92 0.000059 -0.05 -179.98 + 58. D(O 7,C 6,C 5,C 8) 179.95 -0.000062 0.07 180.02 + 59. D(O 7,C 6,C 5,C 4) -0.01 -0.000053 0.02 0.01 + 60. D(H 14,C 8,C 5,C 6) -0.05 -0.000020 0.05 0.00 + 61. D(H 14,C 8,C 5,C 4) 179.91 -0.000028 0.10 180.01 + 62. D(C 1,C 8,C 5,C 6) 179.99 -0.000004 0.00 180.00 + 63. D(C 1,C 8,C 5,C 4) -0.05 -0.000013 0.05 0.00 + 64. D(H 14,C 8,C 1,C 2) -179.89 0.000035 -0.11 -179.99 + 65. D(H 14,C 8,C 1,O 0) 0.11 0.000031 -0.13 -0.02 + 66. D(C 5,C 8,C 1,C 2) 0.07 0.000020 -0.06 0.01 + 67. D(C 5,C 8,C 1,O 0) -179.93 0.000016 -0.08 -180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.359 %) +Internal coordinates : 0.000 s ( 0.380 %) +B/P matrices and projection : 0.000 s ( 8.951 %) +Hessian update/contruction : 0.000 s ( 3.948 %) +Making the step : 0.000 s ( 7.030 %) +Converting the step to Cartesian: 0.000 s ( 0.633 %) +Storing new data : 0.000 s ( 0.464 %) +Checking convergence : 0.000 s ( 0.528 %) +Final printing : 0.004 s (77.665 %) +Total time : 0.005 s + +Time for energy+gradient : 3.798 s +Time for complete geometry iter : 4.383 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.195413 -1.700264 0.386101 + C -1.273719 -0.726297 0.161063 + C -1.623253 0.600167 -0.164773 + C -0.625640 1.565757 -0.386822 + C 0.726056 1.225351 -0.288508 + C 1.077776 -0.102648 0.037389 + C 2.509734 -0.486885 0.147367 + O 3.448079 0.271935 -0.025227 + C 0.086968 -1.073306 0.261069 + H -3.086857 -1.317909 0.284601 + H -2.687426 0.878683 -0.244938 + H -0.922548 2.595044 -0.639831 + H 1.530668 1.955849 -0.455772 + H 2.676494 -1.575834 0.412752 + H 0.359082 -2.109642 0.515527 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.148729 -3.213033 0.729625 + 1 C 6.0000 0 12.011 -2.406980 -1.372503 0.304365 + 2 C 6.0000 0 12.011 -3.067503 1.134151 -0.311375 + 3 C 6.0000 0 12.011 -1.182289 2.958852 -0.730988 + 4 C 6.0000 0 12.011 1.372047 2.315577 -0.545200 + 5 C 6.0000 0 12.011 2.036702 -0.193977 0.070656 + 6 C 6.0000 0 12.011 4.742710 -0.920079 0.278484 + 7 O 8.0000 0 15.999 6.515925 0.513883 -0.047672 + 8 C 6.0000 0 12.011 0.164346 -2.028255 0.493349 + 9 H 1.0000 0 1.008 -5.833314 -2.490487 0.537819 + 10 H 1.0000 0 1.008 -5.078499 1.660471 -0.462865 + 11 H 1.0000 0 1.008 -1.743364 4.903922 -1.209105 + 12 H 1.0000 0 1.008 2.892543 3.696019 -0.861285 + 13 H 1.0000 0 1.008 5.057840 -2.977894 0.779989 + 14 H 1.0000 0 1.008 0.678566 -3.986647 0.974205 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359695794675 0.00000000 0.00000000 + C 2 1 0 1.409911144956 122.96415057 0.00000000 + C 3 2 1 1.406023171535 120.44451514 179.99809356 + C 4 3 2 1.397363731573 120.52612606 0.02607416 + C 5 4 3 1.411912509719 119.10000837 0.00000000 + C 6 5 4 1.486686381173 120.00693177 180.00444394 + O 7 6 5 1.219051800839 124.75347054 0.00000000 + C 6 5 4 1.404959524277 120.72314942 0.00000000 + H 1 2 3 0.975279425135 108.75641116 359.88194000 + H 3 2 1 1.102933374478 119.57579355 0.00000000 + H 4 3 2 1.100726465361 119.14978405 180.00801176 + H 5 4 3 1.099547819209 122.36463686 180.00815540 + H 7 6 5 1.133158345854 114.04407613 180.02226178 + H 9 6 5 1.101266074061 120.84237194 180.00964129 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569452677380 0.00000000 0.00000000 + C 2 1 0 2.664345937129 122.96415057 0.00000000 + C 3 2 1 2.656998732149 120.44451514 179.99809356 + C 4 3 2 2.640634762146 120.52612606 0.02607416 + C 5 4 3 2.668127968426 119.10000837 0.00000000 + C 6 5 4 2.809430107448 120.00693177 180.00444394 + O 7 6 5 2.303674046650 124.75347054 0.00000000 + C 6 5 4 2.654988730128 120.72314942 0.00000000 + H 1 2 3 1.843011017552 108.75641116 359.88194000 + H 3 2 1 2.084242021725 119.57579355 0.00000000 + H 4 3 2 2.080071567892 119.14978405 180.00801176 + H 5 4 3 2.077844249454 122.36463686 180.00815540 + H 7 6 5 2.141358940031 114.04407613 180.02226178 + H 9 6 5 2.081091280555 120.84237194 180.00964129 + + + + ************************************************************ + * 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2431 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6552 + la=0 lb=0: 718 shell pairs + la=1 lb=0: 872 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.67 + MB left = 4089.33 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.879282333356 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.809e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 73615 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +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: 19.9 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: 9.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -419.9962216556042449 0.00e+00 1.40e-04 1.22e-03 4.39e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -419.9962253172476494 -3.66e-06 5.11e-05 3.41e-04 4.10e-05 0.1 + 3 -419.9962254895892784 -1.72e-07 3.54e-05 2.46e-04 7.23e-05 0.1 + 4 -419.9962254409418847 4.86e-08 2.80e-05 1.57e-04 8.34e-05 0.1 + 5 -419.9962255785283105 -1.38e-07 6.61e-06 5.28e-05 8.43e-06 0.1 + 6 -419.9962255720952271 6.43e-09 4.65e-06 3.70e-05 1.75e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99622558121712 Eh -11428.67832 eV + +Components: +Nuclear Repulsion : 396.87928233335595 Eh 10799.63432 eV +Electronic Energy : -816.87550791457306 Eh -22228.31264 eV +One Electron Energy: -1356.99087824186358 Eh -36925.59906 eV +Two Electron Energy: 540.11537032729052 Eh 14697.28642 eV + +Virial components: +Potential Energy : -836.03321949619180 Eh -22749.62047 eV +Kinetic Energy : 416.03699391497463 Eh 11320.94215 eV +Virial Ratio : 2.00951653752948 + +DFT components: +N(Alpha) : 31.999978530233 electrons +N(Beta) : 31.999978530233 electrons +N(Total) : 63.999957060465 electrons +E(X) : -54.607428283385 Eh +E(C) : -2.144694105350 Eh +E(XC) : -56.752122388735 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4331e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6986e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6462e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.5118e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7544e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0002e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015279569 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.011505150197 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000291458 -0.000252682 0.000057853 + 2 C : -0.000257512 -0.000149780 0.000033284 + 3 C : -0.000276353 0.000120539 -0.000032493 + 4 C : -0.000137256 0.000357696 -0.000088298 + 5 C : 0.000075678 0.000269533 -0.000064429 + 6 C : 0.000226054 -0.000015337 0.000006362 + 7 C : 0.000371229 -0.000115500 0.000032336 + 8 O : 0.000346172 0.000007958 0.000002163 + 9 C : -0.000034359 -0.000248749 0.000059870 + 10 H : -0.000052385 -0.000054428 0.000012583 + 11 H : -0.000105879 0.000043666 -0.000011850 + 12 H : -0.000033739 0.000110342 -0.000027137 + 13 H : 0.000062893 0.000095162 -0.000022307 + 14 H : 0.000107038 -0.000039077 0.000010713 + 15 H : -0.000000121 -0.000129342 0.000031350 + +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 ... 0.0010191531 +RMS gradient ... 0.0001519264 +MAX gradient ... 0.0003712289 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000103825 -0.000139973 0.000004550 + 2 C : -0.000035220 0.000295392 -0.000029935 + 3 C : -0.000070332 -0.000328996 0.000060067 + 4 C : 0.000094083 0.000014598 0.000016392 + 5 C : -0.000045224 0.000100724 -0.000042092 + 6 C : -0.000059070 -0.000074295 -0.000010499 + 7 C : 0.000049186 -0.000039702 0.000035397 + 8 O : -0.000005825 0.000014550 -0.000010145 + 9 C : 0.000191775 0.000070290 -0.000002729 + 10 H : -0.000007985 -0.000019957 0.000018616 + 11 H : 0.000062861 0.000121092 -0.000032671 + 12 H : -0.000031240 -0.000013683 -0.000004399 + 13 H : 0.000014049 -0.000010730 0.000011164 + 14 H : -0.000020512 0.000013188 -0.000013658 + 15 H : -0.000032723 -0.000002498 -0.000000057 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000337824 0.0000402289 0.0000612696 + +Norm of the Cartesian gradient ... 0.0005833394 +RMS gradient ... 0.0000869591 +MAX gradient ... 0.0003289961 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.399 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 4.8%) +RI-J Coulomb gradient .... 0.110 sec ( 27.6%) +XC gradient .... 0.239 sec ( 59.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 +Number of internal coordinates .... 67 +Current Energy .... -420.011505150 Eh +Current gradient norm .... 0.000583339 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 .... 0.999997442 +Lowest eigenvalues of augmented Hessian: + -0.000000561 0.008593678 0.016211257 0.025024029 0.026915036 +Length of the computed step .... 0.002261761 +The final length of the internal step .... 0.002261761 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002763181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005034639 RMS(Int)= 1.0854983226 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000280 +Previously predicted energy change .... -0.000001664 +Actually observed energy change .... -0.000001981 +Ratio of predicted to observed change .... 1.190735731 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000019811 0.0000050000 YES + RMS gradient 0.0000484021 0.0001000000 YES + MAX gradient 0.0001934364 0.0003000000 YES + RMS step 0.0002763181 0.0020000000 YES + MAX step 0.0010279313 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.06 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3597 0.000193 -0.0001 1.3596 + 2. B(C 2,C 1) 1.4099 -0.000151 0.0002 1.4101 + 3. B(C 3,C 2) 1.4060 0.000067 -0.0001 1.4060 + 4. B(C 4,C 3) 1.3974 -0.000043 0.0001 1.3974 + 5. B(C 5,C 4) 1.4119 0.000033 -0.0000 1.4119 + 6. B(C 6,C 5) 1.4867 0.000026 -0.0000 1.4866 + 7. B(O 7,C 6) 1.2191 0.000005 -0.0000 1.2190 + 8. B(C 8,C 5) 1.4050 -0.000066 0.0001 1.4051 + 9. B(C 8,C 1) 1.4078 0.000112 -0.0002 1.4076 + 10. B(H 9,O 0) 0.9753 -0.000001 -0.0000 0.9753 + 11. B(H 10,C 2) 1.1029 -0.000028 0.0000 1.1030 + 12. B(H 11,C 3) 1.1007 -0.000003 0.0000 1.1007 + 13. B(H 12,C 4) 1.0995 0.000002 0.0000 1.0996 + 14. B(H 13,C 6) 1.1332 -0.000018 0.0000 1.1332 + 15. B(H 14,C 8) 1.1013 -0.000006 0.0000 1.1013 + 16. A(C 1,O 0,H 9) 108.76 0.000044 -0.00 108.75 + 17. A(O 0,C 1,C 8) 117.83 -0.000032 0.02 117.85 + 18. A(C 2,C 1,C 8) 119.21 -0.000042 0.01 119.22 + 19. A(O 0,C 1,C 2) 122.96 0.000074 -0.03 122.93 + 20. A(C 1,C 2,C 3) 120.44 0.000004 -0.00 120.44 + 21. A(C 3,C 2,H 10) 119.98 -0.000146 0.04 120.02 + 22. A(C 1,C 2,H 10) 119.58 0.000143 -0.04 119.53 + 23. A(C 2,C 3,H 11) 119.15 -0.000058 0.02 119.17 + 24. A(C 2,C 3,C 4) 120.53 0.000050 -0.01 120.51 + 25. A(C 4,C 3,H 11) 120.32 0.000009 -0.00 120.32 + 26. A(C 5,C 4,H 12) 118.54 0.000003 -0.00 118.53 + 27. A(C 3,C 4,C 5) 119.10 -0.000048 0.01 119.11 + 28. A(C 3,C 4,H 12) 122.36 0.000045 -0.01 122.35 + 29. A(C 4,C 5,C 6) 120.01 0.000023 -0.00 120.00 + 30. A(C 4,C 5,C 8) 120.72 -0.000009 -0.00 120.72 + 31. A(C 6,C 5,C 8) 119.27 -0.000014 0.01 119.28 + 32. A(C 5,C 6,O 7) 124.75 -0.000010 0.00 124.76 + 33. A(O 7,C 6,H 13) 121.20 0.000025 -0.01 121.19 + 34. A(C 5,C 6,H 13) 114.04 -0.000015 0.01 114.05 + 35. A(C 5,C 8,H 14) 120.84 0.000012 -0.00 120.84 + 36. A(C 1,C 8,C 5) 120.00 0.000045 -0.01 119.99 + 37. A(C 1,C 8,H 14) 119.16 -0.000057 0.01 119.17 + 38. D(C 2,C 1,O 0,H 9) -0.12 -0.000016 0.06 -0.06 + 39. D(C 8,C 1,O 0,H 9) 179.91 -0.000005 0.04 179.94 + 40. D(C 3,C 2,C 1,C 8) -0.03 -0.000007 0.02 -0.01 + 41. D(H 10,C 2,C 1,O 0) 0.01 0.000005 -0.01 0.00 + 42. D(C 3,C 2,C 1,O 0) 180.00 0.000005 -0.00 179.99 + 43. D(H 10,C 2,C 1,C 8) 179.99 -0.000006 0.01 180.00 + 44. D(C 4,C 3,C 2,C 1) 0.03 0.000007 -0.01 0.02 + 45. D(H 11,C 3,C 2,H 10) -0.01 0.000000 0.01 0.00 + 46. D(H 11,C 3,C 2,C 1) -179.99 0.000001 0.00 -179.99 + 47. D(C 4,C 3,C 2,H 10) -179.99 0.000006 -0.00 -179.99 + 48. D(H 12,C 4,C 3,C 2) -179.99 0.000001 -0.01 -180.00 + 49. D(H 12,C 4,C 3,H 11) 0.03 0.000007 -0.02 0.01 + 50. D(C 5,C 4,C 3,H 11) -179.99 0.000004 -0.02 -180.01 + 51. D(C 5,C 4,C 3,C 2) -0.01 -0.000002 -0.00 -0.01 + 52. D(C 6,C 5,C 4,C 3) -180.00 0.000001 0.01 -179.99 + 53. D(C 8,C 5,C 4,H 12) 179.98 -0.000006 0.01 179.99 + 54. D(C 8,C 5,C 4,C 3) -0.00 -0.000003 0.01 0.00 + 55. D(C 6,C 5,C 4,H 12) -0.01 -0.000002 0.01 -0.00 + 56. D(H 13,C 6,C 5,C 8) 0.03 0.000012 -0.02 0.01 + 57. D(H 13,C 6,C 5,C 4) -179.98 0.000008 -0.01 -179.99 + 58. D(O 7,C 6,C 5,C 8) -179.98 -0.000003 -0.00 -179.98 + 59. D(O 7,C 6,C 5,C 4) 0.01 -0.000007 -0.00 0.01 + 60. D(H 14,C 8,C 5,C 6) 0.00 -0.000004 0.02 0.02 + 61. D(H 14,C 8,C 5,C 4) -179.99 0.000000 0.02 -179.97 + 62. D(C 1,C 8,C 5,C 6) 180.00 -0.000001 0.00 180.00 + 63. D(C 1,C 8,C 5,C 4) 0.00 0.000003 0.00 0.00 + 64. D(H 14,C 8,C 1,C 2) -179.99 0.000005 -0.03 -180.02 + 65. D(H 14,C 8,C 1,O 0) -0.02 -0.000006 -0.01 -0.03 + 66. D(C 5,C 8,C 1,C 2) 0.01 0.000001 -0.01 -0.00 + 67. D(C 5,C 8,C 1,O 0) 179.99 -0.000009 0.01 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.515 %) +Internal coordinates : 0.000 s ( 0.472 %) +B/P matrices and projection : 0.000 s ( 7.879 %) +Hessian update/contruction : 0.000 s ( 3.693 %) +Making the step : 0.000 s ( 6.655 %) +Converting the step to Cartesian: 0.000 s ( 0.666 %) +Storing new data : 0.000 s ( 0.472 %) +Checking convergence : 0.000 s ( 0.537 %) +Final printing : 0.004 s (79.111 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 19 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.195692 -1.699845 0.386084 + C -1.273546 -0.726449 0.161020 + C -1.623221 0.600222 -0.164647 + C -0.625719 1.565800 -0.386815 + C 0.725980 1.225118 -0.288580 + C 1.077809 -0.102793 0.037366 + C 2.509790 -0.486782 0.147293 + O 3.448026 0.272141 -0.025421 + C 0.086944 -1.073563 0.261099 + H -3.086890 -1.317170 0.283819 + H -2.687662 0.877956 -0.244443 + H -0.922412 2.595212 -0.639593 + H 1.530564 1.955614 -0.456038 + H 2.676860 -1.575654 0.412993 + H 0.359169 -2.109809 0.515862 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.149256 -3.212242 0.729593 + 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 + 2 C 6.0000 0 12.011 -3.067443 1.134256 -0.311137 + 3 C 6.0000 0 12.011 -1.182437 2.958933 -0.730974 + 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545336 + 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 + 6 C 6.0000 0 12.011 4.742817 -0.919884 0.278343 + 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048038 + 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493405 + 9 H 1.0000 0 1.008 -5.833377 -2.489090 0.536341 + 10 H 1.0000 0 1.008 -5.078944 1.659097 -0.461931 + 11 H 1.0000 0 1.008 -1.743107 4.904241 -1.208655 + 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 + 13 H 1.0000 0 1.008 5.058531 -2.977554 0.780443 + 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974837 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359597993086 0.00000000 0.00000000 + C 2 1 0 1.410102416098 122.93069227 0.00000000 + C 3 2 1 1.405954964340 120.44431677 179.99477982 + C 4 3 2 1.397427343435 120.51261509 0.00000000 + C 5 4 3 1.411868891680 119.11494605 0.00000000 + C 6 5 4 1.486640850766 120.00235411 180.01142954 + O 7 6 5 1.219048541548 124.75517788 0.00000000 + C 6 5 4 1.405084969293 120.71989965 0.00000000 + H 1 2 3 0.975260607222 108.75397376 359.94086864 + H 3 2 1 1.102967385903 119.53353122 0.00000000 + H 4 3 2 1.100733341689 119.16529184 180.01274421 + H 5 4 3 1.099555470253 122.35205724 180.00230700 + H 7 6 5 1.133203790417 114.05010188 180.00761559 + H 9 6 5 1.101279296273 120.83820709 180.02566758 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569267859162 0.00000000 0.00000000 + C 2 1 0 2.664707387207 122.93069227 0.00000000 + C 3 2 1 2.656869839230 120.44431677 179.99477982 + C 4 3 2 2.640754971145 120.51261509 0.00000000 + C 5 4 3 2.668045542279 119.11494605 0.00000000 + C 6 5 4 2.809344067448 120.00235411 180.01142954 + O 7 6 5 2.303667887483 124.75517788 0.00000000 + C 6 5 4 2.655225786852 120.71989965 0.00000000 + H 1 2 3 1.842975456852 108.75397376 359.94086864 + H 3 2 1 2.084306294005 119.53353122 0.00000000 + H 4 3 2 2.080084562267 119.16529184 180.01274421 + H 5 4 3 2.077858707833 122.35205724 180.00230700 + H 7 6 5 2.141444817810 114.05010188 180.00761559 + H 9 6 5 2.081116266914 120.83820709 180.02566758 + +--------------------- +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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 ... 15 +Number of basis functions ... 156 +Number of shells ... 72 +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 ... 507 + # of shells in Aux-J ... 165 + 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 = 72 + => 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 ... 2628 +Shell pairs after pre-screening ... 2432 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6553 + la=0 lb=0: 719 shell pairs + la=1 lb=0: 872 shell pairs + la=1 lb=1: 283 shell pairs + la=2 lb=0: 317 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 41 shell pairs + +Checking whether 4 symmetric matrices of dimension 156 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.68 + MB left = 4089.32 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881515639516 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.810e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73617 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 507 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 64 + Basis Dimension Dim .... 156 + Nuclear Repulsion ENuc .... 396.8815156395 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -419.9962255091259067 0.00e+00 5.24e-05 3.58e-04 1.63e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -419.9962258533762451 -3.44e-07 1.74e-05 9.96e-05 1.22e-05 0.1 + 3 -419.9962258661562373 -1.28e-08 1.23e-05 1.11e-04 2.50e-05 0.1 + 4 -419.9962258707014371 -4.55e-09 9.68e-06 7.76e-05 2.42e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99622587805118 Eh -11428.67833 eV + +Components: +Nuclear Repulsion : 396.88151563951624 Eh 10799.69509 eV +Electronic Energy : -816.87774151756742 Eh -22228.37342 eV +One Electron Energy: -1356.99495692653727 Eh -36925.71004 eV +Two Electron Energy: 540.11721540896986 Eh 14697.33663 eV + +Virial components: +Potential Energy : -836.03318672704472 Eh -22749.61958 eV +Kinetic Energy : 416.03696084899354 Eh 11320.94125 eV +Virial Ratio : 2.00951661847779 + +DFT components: +N(Alpha) : 31.999978575239 electrons +N(Beta) : 31.999978575239 electrons +N(Total) : 63.999957150478 electrons +E(X) : -54.607421745218 Eh +E(C) : -2.144695833139 Eh +E(XC) : -56.752117578357 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.5452e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.7603e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.6769e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1190e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4212e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.2985e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.805413 -511.7213 + 1 2.0000 -18.752492 -510.2813 + 2 2.0000 -9.977203 -271.4935 + 3 2.0000 -9.975174 -271.4383 + 4 2.0000 -9.921150 -269.9682 + 5 2.0000 -9.919233 -269.9161 + 6 2.0000 -9.916495 -269.8415 + 7 2.0000 -9.916274 -269.8355 + 8 2.0000 -9.909274 -269.6450 + 9 2.0000 -0.978576 -26.6284 + 10 2.0000 -0.938427 -25.5359 + 11 2.0000 -0.781750 -21.2725 + 12 2.0000 -0.694524 -18.8990 + 13 2.0000 -0.676419 -18.4063 + 14 2.0000 -0.595080 -16.1930 + 15 2.0000 -0.554566 -15.0905 + 16 2.0000 -0.540327 -14.7031 + 17 2.0000 -0.474914 -12.9231 + 18 2.0000 -0.455264 -12.3884 + 19 2.0000 -0.430494 -11.7143 + 20 2.0000 -0.414570 -11.2810 + 21 2.0000 -0.388278 -10.5656 + 22 2.0000 -0.382341 -10.4040 + 23 2.0000 -0.373968 -10.1762 + 24 2.0000 -0.355569 -9.6755 + 25 2.0000 -0.349803 -9.5186 + 26 2.0000 -0.333573 -9.0770 + 27 2.0000 -0.312977 -8.5165 + 28 2.0000 -0.304416 -8.2836 + 29 2.0000 -0.245784 -6.6881 + 30 2.0000 -0.212293 -5.7768 + 31 2.0000 -0.208294 -5.6680 + 32 0.0000 -0.096937 -2.6378 + 33 0.0000 -0.044814 -1.2194 + 34 0.0000 -0.000246 -0.0067 + 35 0.0000 0.009832 0.2675 + 36 0.0000 0.041552 1.1307 + 37 0.0000 0.060668 1.6509 + 38 0.0000 0.092394 2.5142 + 39 0.0000 0.106372 2.8945 + 40 0.0000 0.109931 2.9914 + 41 0.0000 0.123495 3.3605 + 42 0.0000 0.172045 4.6816 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.155545 + 1 C : 0.129875 + 2 C : -0.045999 + 3 C : 0.003889 + 4 C : 0.017853 + 5 C : -0.030010 + 6 C : 0.133622 + 7 O : -0.164432 + 8 C : -0.032693 + 9 H : 0.177777 + 10 H : -0.016638 + 11 H : 0.005359 + 12 H : 0.002153 + 13 H : -0.017736 + 14 H : -0.007474 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.681571 s : 3.681571 + pz : 1.781612 p : 4.460372 + px : 1.146662 + py : 1.532098 + dz2 : 0.001978 d : 0.013602 + dxz : 0.001047 + dyz : 0.002460 + dx2y2 : 0.002788 + dxy : 0.005329 + + 1 C s : 2.974422 s : 2.974422 + pz : 0.977584 p : 2.823086 + px : 0.948033 + py : 0.897468 + dz2 : 0.006134 d : 0.072618 + dxz : 0.012106 + dyz : 0.011516 + dx2y2 : 0.019826 + dxy : 0.023036 + + 2 C s : 3.213240 s : 3.213240 + pz : 1.042627 p : 2.803270 + px : 0.806898 + py : 0.953745 + dz2 : 0.002821 d : 0.029489 + dxz : 0.002617 + dyz : 0.005564 + dx2y2 : 0.011097 + dxy : 0.007389 + + 3 C s : 3.182097 s : 3.182097 + pz : 0.969545 p : 2.781737 + px : 0.945136 + py : 0.867055 + dz2 : 0.002288 d : 0.032277 + dxz : 0.006729 + dyz : 0.002815 + dx2y2 : 0.010230 + dxy : 0.010215 + + 4 C s : 3.232957 s : 3.232957 + pz : 0.968635 p : 2.718593 + px : 0.826386 + py : 0.923573 + dz2 : 0.002482 d : 0.030597 + dxz : 0.004521 + dyz : 0.003893 + dx2y2 : 0.009201 + dxy : 0.010500 + + 5 C s : 3.080690 s : 3.080690 + pz : 0.997410 p : 2.911928 + px : 0.944475 + py : 0.970043 + dz2 : 0.003467 d : 0.037392 + dxz : 0.004262 + dyz : 0.006589 + dx2y2 : 0.011727 + dxy : 0.011347 + + 6 C s : 3.175892 s : 3.175892 + pz : 0.802904 p : 2.609626 + px : 0.907318 + py : 0.899404 + dz2 : 0.004463 d : 0.080860 + dxz : 0.012984 + dyz : 0.006875 + dx2y2 : 0.038506 + dxy : 0.018031 + + 7 O s : 3.757814 s : 3.757814 + pz : 1.300464 p : 4.389355 + px : 1.525721 + py : 1.563169 + dz2 : 0.001940 d : 0.017263 + dxz : 0.003433 + dyz : 0.002125 + dx2y2 : 0.004219 + dxy : 0.005546 + + 8 C s : 3.296418 s : 3.296418 + pz : 0.999216 p : 2.707654 + px : 0.918496 + py : 0.789942 + dz2 : 0.002379 d : 0.028621 + dxz : 0.005753 + dyz : 0.002710 + dx2y2 : 0.010065 + dxy : 0.007713 + + 9 H s : 0.753727 s : 0.753727 + pz : 0.018092 p : 0.068496 + px : 0.033027 + py : 0.017377 + + 10 H s : 0.994102 s : 0.994102 + pz : 0.005311 p : 0.022536 + px : 0.012891 + py : 0.004334 + + 11 H s : 0.972207 s : 0.972207 + pz : 0.005270 p : 0.022434 + px : 0.004253 + py : 0.012910 + + 12 H s : 0.974852 s : 0.974852 + pz : 0.004943 p : 0.022995 + px : 0.009953 + py : 0.008098 + + 13 H s : 0.999198 s : 0.999198 + pz : 0.003038 p : 0.018538 + px : 0.002685 + py : 0.012815 + + 14 H s : 0.984738 s : 0.984738 + pz : 0.005455 p : 0.022737 + px : 0.004077 + py : 0.013205 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.028930 + 1 C : 0.034677 + 2 C : -0.067504 + 3 C : -0.017688 + 4 C : -0.015610 + 5 C : -0.075955 + 6 C : 0.091013 + 7 O : -0.119311 + 8 C : -0.033289 + 9 H : 0.097382 + 10 H : 0.030624 + 11 H : 0.036941 + 12 H : 0.037473 + 13 H : -0.007444 + 14 H : 0.037621 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.425869 s : 3.425869 + pz : 1.754464 p : 4.576349 + px : 1.239134 + py : 1.582751 + dz2 : 0.003886 d : 0.026712 + dxz : 0.002097 + dyz : 0.002911 + dx2y2 : 0.006011 + dxy : 0.011806 + + 1 C s : 2.846627 s : 2.846627 + pz : 0.967829 p : 2.950521 + px : 0.991559 + py : 0.991133 + dz2 : 0.012997 d : 0.168175 + dxz : 0.024602 + dyz : 0.023996 + dx2y2 : 0.050206 + dxy : 0.056374 + + 2 C s : 2.875424 s : 2.875424 + pz : 1.023772 p : 3.109304 + px : 1.037959 + py : 1.047573 + dz2 : 0.006879 d : 0.082776 + dxz : 0.005353 + dyz : 0.012690 + dx2y2 : 0.033011 + dxy : 0.024842 + + 3 C s : 2.868890 s : 2.868890 + pz : 0.962874 p : 3.060961 + px : 1.064270 + py : 1.033816 + dz2 : 0.005778 d : 0.087837 + dxz : 0.015051 + dyz : 0.005771 + dx2y2 : 0.030366 + dxy : 0.030871 + + 4 C s : 2.868380 s : 2.868380 + pz : 0.969230 p : 3.062623 + px : 1.048775 + py : 1.044618 + dz2 : 0.006146 d : 0.084608 + dxz : 0.009665 + dyz : 0.008642 + dx2y2 : 0.028429 + dxy : 0.031726 + + 5 C s : 2.874317 s : 2.874317 + pz : 0.979852 p : 3.098035 + px : 1.048410 + py : 1.069772 + dz2 : 0.009112 d : 0.103603 + dxz : 0.009198 + dyz : 0.014964 + dx2y2 : 0.035619 + dxy : 0.034711 + + 6 C s : 2.900613 s : 2.900613 + pz : 0.797247 p : 2.813538 + px : 1.012298 + py : 1.003993 + dz2 : 0.011224 d : 0.194836 + dxz : 0.025277 + dyz : 0.013577 + dx2y2 : 0.097664 + dxy : 0.047095 + + 7 O s : 3.560286 s : 3.560286 + pz : 1.299316 p : 4.529076 + px : 1.595324 + py : 1.634436 + dz2 : 0.004026 d : 0.029949 + dxz : 0.004459 + dyz : 0.002880 + dx2y2 : 0.006851 + dxy : 0.011733 + + 8 C s : 2.872545 s : 2.872545 + pz : 0.998143 p : 3.079080 + px : 1.039933 + py : 1.041003 + dz2 : 0.005988 d : 0.081665 + dxz : 0.012640 + dyz : 0.005597 + dx2y2 : 0.031818 + dxy : 0.025622 + + 9 H s : 0.730618 s : 0.730618 + pz : 0.046562 p : 0.172000 + px : 0.078358 + py : 0.047081 + + 10 H s : 0.901765 s : 0.901765 + pz : 0.015520 p : 0.067611 + px : 0.038523 + py : 0.013568 + + 11 H s : 0.897016 s : 0.897016 + pz : 0.014972 p : 0.066043 + px : 0.012922 + py : 0.038149 + + 12 H s : 0.892710 s : 0.892710 + pz : 0.014408 p : 0.069817 + px : 0.030604 + py : 0.024805 + + 13 H s : 0.944303 s : 0.944303 + pz : 0.009948 p : 0.063141 + px : 0.009088 + py : 0.044105 + + 14 H s : 0.892912 s : 0.892912 + pz : 0.016394 p : 0.069467 + px : 0.013104 + py : 0.039969 + + + + ***************************** + * 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 8.1555 8.0000 -0.1555 2.2933 2.2933 0.0000 + 1 C 5.8701 6.0000 0.1299 4.0193 4.0193 0.0000 + 2 C 6.0460 6.0000 -0.0460 3.7799 3.7799 -0.0000 + 3 C 5.9961 6.0000 0.0039 3.8388 3.8388 0.0000 + 4 C 5.9821 6.0000 0.0179 3.8223 3.8223 0.0000 + 5 C 6.0300 6.0000 -0.0300 3.7174 3.7174 -0.0000 + 6 C 5.8664 6.0000 0.1336 4.0801 4.0801 0.0000 + 7 O 8.1644 8.0000 -0.1644 2.3140 2.3140 -0.0000 + 8 C 6.0327 6.0000 -0.0327 3.7855 3.7855 -0.0000 + 9 H 0.8222 1.0000 0.1778 1.0115 1.0115 0.0000 + 10 H 1.0166 1.0000 -0.0166 0.9900 0.9900 -0.0000 + 11 H 0.9946 1.0000 0.0054 0.9798 0.9798 0.0000 + 12 H 0.9978 1.0000 0.0022 1.0097 1.0097 0.0000 + 13 H 1.0177 1.0000 -0.0177 0.9785 0.9785 -0.0000 + 14 H 1.0075 1.0000 -0.0075 1.0057 1.0057 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2186 B( 0-O , 9-H ) : 0.9585 B( 1-C , 2-C ) : 1.3168 +B( 1-C , 8-C ) : 1.3230 B( 2-C , 3-C ) : 1.3556 B( 2-C , 10-H ) : 0.9691 +B( 3-C , 4-C ) : 1.3781 B( 3-C , 11-H ) : 0.9738 B( 4-C , 5-C ) : 1.3323 +B( 4-C , 12-H ) : 0.9777 B( 5-C , 6-C ) : 0.9857 B( 5-C , 8-C ) : 1.3231 +B( 6-C , 7-O ) : 2.1404 B( 6-C , 13-H ) : 0.9236 B( 8-C , 14-H ) : 0.9785 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.771 sec +Sum of individual times .... 0.700 sec ( 90.8%) + +SCF preparation .... 0.381 sec ( 49.4%) +Fock matrix formation .... 0.260 sec ( 33.7%) + Startup .... 0.001 sec ( 0.4% of F) + Split-RI-J .... 0.100 sec ( 38.5% of F) + XC integration .... 0.204 sec ( 78.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.059 sec ( 28.8% of XC) + Density eval. .... 0.031 sec ( 15.1% of XC) + XC-Functional eval. .... 0.012 sec ( 5.6% of XC) + XC-Potential eval. .... 0.041 sec ( 20.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.030 sec ( 3.9%) +Orbital Transformation .... 0.004 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.6%) +SOSCF solution .... 0.015 sec ( 1.9%) +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.015279640 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.011505517807 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 15 +Number of basis functions ... 156 +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 ... 0.439999 -0.160660 0.043948 + +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 : -419.9962258780511775 Eh +Basis : AO + X Y Z +Electronic contribution: 1.635121947 -0.908668404 0.238717603 +Nuclear contribution : -3.297685489 0.859774166 -0.245788110 + ----------------------------------------- +Total Dipole Moment : -1.662563542 -0.048894238 -0.007070508 + ----------------------------------------- +Magnitude (a.u.) : 1.663297378 +Magnitude (Debye) : 4.227765950 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.121093 0.037416 0.028584 +Rotational constants in MHz : 3630.274016 1121.716718 856.933295 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.642945 0.259405 0.000583 +x,y,z [Debye]: -4.176033 0.659355 0.001481 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 8.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 81.661 sec (= 1.361 min) +Startup calculation ... 18.659 sec (= 0.311 min) 22.8 % +SCF iterations ... 41.673 sec (= 0.695 min) 51.0 % +Property calculations ... 0.640 sec (= 0.011 min) 0.8 % +SCF Gradient evaluation ... 20.589 sec (= 0.343 min) 25.2 % +Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 948 msec diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out b/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out new file mode 100644 index 0000000..6a29e9e --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out @@ -0,0 +1,2429 @@ + + ***************** + * 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 11:48:23 2026 + * Host name: algochem-pc1 + * Process ID: 14619 + * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd + *********************************** + + + +*************************************** +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 -2.195692 -1.699845 0.386084 + C -1.273546 -0.726449 0.161020 + C -1.623221 0.600222 -0.164647 + C -0.625719 1.565800 -0.386815 + C 0.725980 1.225118 -0.288580 + C 1.077809 -0.102793 0.037366 + C 2.509790 -0.486782 0.147293 + O 3.448026 0.272141 -0.025421 + C 0.086944 -1.073563 0.261099 + H -3.086890 -1.317170 0.283819 + H -2.687662 0.877956 -0.244443 + H -0.922412 2.595212 -0.639593 + H 1.530564 1.955614 -0.456038 + H 2.676860 -1.575654 0.412993 + H 0.359169 -2.109809 0.515862 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593 + 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 + 2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138 + 3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974 + 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337 + 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 + 6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343 + 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039 + 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406 + 9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340 + 10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930 + 11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656 + 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 + 13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444 + 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359598037005 0.00000000 0.00000000 + C 2 1 0 1.410101961829 122.93068713 0.00000000 + C 3 2 1 1.405955096833 120.44435335 179.99478027 + C 4 3 2 1.397427825310 120.51257691 0.00000000 + C 5 4 3 1.411868288502 119.11494532 0.00000000 + C 6 5 4 1.486640871835 120.00237586 180.01145739 + O 7 6 5 1.219049235027 124.75513998 0.00000000 + C 6 5 4 1.405085156286 120.71993463 0.00000000 + H 1 2 3 0.975260047912 108.75400584 359.94085299 + H 3 2 1 1.102967913791 119.53352732 0.00000000 + H 4 3 2 1.100732719272 119.16534092 180.01273676 + H 5 4 3 1.099555365062 122.35205306 180.00231716 + H 7 6 5 1.133203912491 114.05018062 180.00760296 + H 9 6 5 1.101279441972 120.83822087 180.02564776 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569267942156 0.00000000 0.00000000 + C 2 1 0 2.664706528763 122.93068713 0.00000000 + C 3 2 1 2.656870089606 120.44435335 179.99478027 + C 4 3 2 2.640755881757 120.51257691 0.00000000 + C 5 4 3 2.668044402437 119.11494532 0.00000000 + C 6 5 4 2.809344107262 120.00237586 180.01145739 + O 7 6 5 2.303669197968 124.75513998 0.00000000 + C 6 5 4 2.655226140218 120.71993463 0.00000000 + H 1 2 3 1.842974399909 108.75400584 359.94085299 + H 3 2 1 2.084307291568 119.53352732 0.00000000 + H 4 3 2 2.080083386071 119.16534092 180.01273676 + H 5 4 3 2.077858509050 122.35205306 180.00231716 + H 7 6 5 2.141445048495 114.05018062 180.00760296 + H 9 6 5 2.081116542245 120.83822087 180.02564776 + +--------------------- +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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 2C basis set group => 2 +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 7O basis set group => 1 +Atom 8C basis set group => 2 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H 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 ... 15 +Number of basis functions ... 1023 +Number of shells ... 315 +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 ... 5253 + # of shells in Aux-J ... 1179 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5253 + # of shells in Aux-JK ... 1179 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5253 + # of shells in Aux-C ... 1179 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 315 + => 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 ... 49770 +Shell pairs after pre-screening ... 35285 +Total number of primitive shell pairs ... 95082 +Primitive shell pairs kept ... 53494 + la=0 lb=0: 4764 shell pairs + la=1 lb=0: 7896 shell pairs + la=1 lb=1: 3357 shell pairs + la=2 lb=0: 4987 shell pairs + la=2 lb=1: 4236 shell pairs + la=2 lb=2: 1376 shell pairs + la=3 lb=0: 2566 shell pairs + la=3 lb=1: 2210 shell pairs + la=3 lb=2: 1382 shell pairs + la=3 lb=3: 381 shell pairs + la=4 lb=0: 789 shell pairs + la=4 lb=1: 649 shell pairs + la=4 lb=2: 427 shell pairs + la=4 lb=3: 227 shell pairs + la=4 lb=4: 38 shell pairs + +Checking whether 4 symmetric matrices of dimension 1023 fit in memory +:Max Core in MB = 4096.00 + MB in use = 51.19 + MB left = 4044.81 + MB needed = 15.98 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.055e-06 +Time for diagonalization ... 0.081 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.048 sec +Total time needed ... 0.134 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 ... 77244 +Total number of batches ... 1214 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5150 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 105.7 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 .... 5253 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 64 + Basis Dimension Dim .... 1023 + Nuclear Repulsion ENuc .... 396.8815046668 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 63.995619719 + EX = -53.817022068 + EC = -2.126904635 + EX+EC = -55.943926703 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.2 sec +Maximum memory used throughout the entire GUESS-calculation: 89.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -420.2763566287006824 0.00e+00 9.98e-04 3.49e-02 2.59e-01 0.700 2.9 +Warning: op=0 Small HOMO/LUMO gap ( 0.098) - skipping pre-diagonalization + Will do a full diagonalization + 2 -420.3856706675230726 -1.09e-01 6.99e-04 1.45e-02 7.67e-02 0.700 3.2 + ***Turning on AO-DIIS*** + 3 -420.4199718506977206 -3.43e-02 3.25e-04 6.74e-03 2.26e-02 0.700 2.8 + 4 -420.4415615613044110 -2.16e-02 5.28e-04 1.27e-02 1.30e-02 0.000 2.8 + 5 -420.4914837041110331 -4.99e-02 1.89e-04 4.98e-03 7.47e-03 0.000 2.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -420.4919769951123953 -4.93e-04 9.65e-05 2.75e-03 1.72e-03 2.9 + *** Restarting incremental Fock matrix formation *** + 7 -420.4920220384724416 -4.50e-05 9.47e-05 2.85e-03 4.01e-04 2.8 + 8 -420.4920067576404108 1.53e-05 2.30e-05 4.77e-04 1.09e-03 2.4 + 9 -420.4920294362511868 -2.27e-05 2.56e-05 7.60e-04 1.35e-04 2.4 + 10 -420.4920286314949180 8.05e-07 4.02e-06 1.80e-04 2.57e-04 2.3 + 11 -420.4920298503493541 -1.22e-06 1.53e-05 4.85e-04 1.30e-04 2.3 + 12 -420.4920298013058755 4.90e-08 6.92e-06 2.08e-04 1.29e-04 2.4 + 13 -420.4920301777667646 -3.76e-07 3.49e-06 9.82e-05 2.05e-05 2.2 + 14 -420.4920299055993382 2.72e-07 1.58e-06 4.15e-05 3.90e-05 2.2 + 15 -420.4920301831058396 -2.78e-07 1.56e-06 3.47e-05 1.09e-05 2.2 + 16 -420.4920304958387760 -3.13e-07 7.61e-07 1.17e-05 1.65e-05 2.1 + 17 -420.4920303317736625 1.64e-07 1.46e-06 5.51e-05 2.88e-06 2.3 + 18 -420.4920303119829441 1.98e-08 1.17e-06 4.25e-05 4.09e-06 2.8 + 19 -420.4920305067296340 -1.95e-07 1.79e-06 3.77e-05 6.26e-07 2.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -420.49203054840427 Eh -11442.16986 eV + +Components: +Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV +Electronic Energy : -817.37353521516309 Eh -22241.86465 eV +One Electron Energy: -1357.55286047219784 Eh -36940.89137 eV +Two Electron Energy: 540.17932525703475 Eh 14699.02672 eV + +Virial components: +Potential Energy : -839.02017677716640 Eh -22830.89971 eV +Kinetic Energy : 418.52814622876213 Eh 11388.72985 eV +Virial Ratio : 2.00469235901417 + +DFT components: +N(Alpha) : 32.000009458191 electrons +N(Beta) : 32.000009458191 electrons +N(Total) : 64.000018916382 electrons +E(X) : -54.694653120382 Eh +E(C) : -2.129254189229 Eh +E(XC) : -56.823907309611 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.9475e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7749e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7919e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7174e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.2632e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.3917e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.804741 -511.7030 + 1 2.0000 -18.748983 -510.1858 + 2 2.0000 -9.972436 -271.3638 + 3 2.0000 -9.971872 -271.3484 + 4 2.0000 -9.916688 -269.8468 + 5 2.0000 -9.915104 -269.8037 + 6 2.0000 -9.914045 -269.7749 + 7 2.0000 -9.912689 -269.7380 + 8 2.0000 -9.904375 -269.5117 + 9 2.0000 -0.998131 -27.1605 + 10 2.0000 -0.956482 -26.0272 + 11 2.0000 -0.793551 -21.5936 + 12 2.0000 -0.706652 -19.2290 + 13 2.0000 -0.688759 -18.7421 + 14 2.0000 -0.605425 -16.4744 + 15 2.0000 -0.564602 -15.3636 + 16 2.0000 -0.549217 -14.9450 + 17 2.0000 -0.483650 -13.1608 + 18 2.0000 -0.463037 -12.5999 + 19 2.0000 -0.437641 -11.9088 + 20 2.0000 -0.422270 -11.4906 + 21 2.0000 -0.394001 -10.7213 + 22 2.0000 -0.389769 -10.6062 + 23 2.0000 -0.384467 -10.4619 + 24 2.0000 -0.362752 -9.8710 + 25 2.0000 -0.359779 -9.7901 + 26 2.0000 -0.339037 -9.2257 + 27 2.0000 -0.319901 -8.7049 + 28 2.0000 -0.312574 -8.5056 + 29 2.0000 -0.252248 -6.8640 + 30 2.0000 -0.220217 -5.9924 + 31 2.0000 -0.218048 -5.9334 + 32 0.0000 -0.106657 -2.9023 + 33 0.0000 -0.056095 -1.5264 + 34 0.0000 -0.032741 -0.8909 + 35 0.0000 -0.013331 -0.3628 + 36 0.0000 -0.003078 -0.0838 + 37 0.0000 0.003977 0.1082 + 38 0.0000 0.021651 0.5891 + 39 0.0000 0.038165 1.0385 + 40 0.0000 0.038768 1.0549 + 41 0.0000 0.041767 1.1365 + 42 0.0000 0.055639 1.5140 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.350930 + 1 C : 0.233452 + 2 C : -0.148105 + 3 C : -0.065389 + 4 C : -0.140256 + 5 C : 0.055921 + 6 C : 0.177181 + 7 O : -0.339461 + 8 C : -0.126794 + 9 H : 0.242750 + 10 H : 0.063104 + 11 H : 0.103377 + 12 H : 0.142619 + 13 H : 0.045166 + 14 H : 0.107364 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.792557 s : 3.792557 + pz : 1.756422 p : 4.517526 + px : 1.236367 + py : 1.524738 + dz2 : 0.004597 d : 0.037799 + dxz : 0.004950 + dyz : 0.007042 + dx2y2 : 0.009008 + dxy : 0.012201 + f0 : 0.000445 f : 0.002829 + f+1 : 0.000497 + f-1 : 0.000350 + f+2 : 0.000080 + f-2 : 0.000408 + f+3 : 0.000471 + f-3 : 0.000577 + g0 : 0.000016 g : 0.000219 + g+1 : 0.000012 + g-1 : 0.000017 + g+2 : 0.000006 + g-2 : 0.000026 + g+3 : 0.000014 + g-3 : 0.000015 + g+4 : 0.000047 + g-4 : 0.000066 + + 1 C s : 3.072337 s : 3.072337 + pz : 0.930340 p : 2.519235 + px : 0.788900 + py : 0.799995 + dz2 : 0.011472 d : 0.158725 + dxz : 0.035931 + dyz : 0.033135 + dx2y2 : 0.058593 + dxy : 0.019594 + f0 : 0.001899 f : 0.015326 + f+1 : 0.001318 + f-1 : 0.001383 + f+2 : 0.001211 + f-2 : 0.002440 + f+3 : 0.003745 + f-3 : 0.003330 + g0 : 0.000054 g : 0.000926 + g+1 : 0.000077 + g-1 : 0.000059 + g+2 : 0.000053 + g-2 : 0.000087 + g+3 : 0.000084 + g-3 : 0.000084 + g+4 : 0.000234 + g-4 : 0.000194 + + 2 C s : 3.207607 s : 3.207607 + pz : 0.983293 p : 2.856910 + px : 0.961668 + py : 0.911949 + dz2 : 0.009633 d : 0.074811 + dxz : 0.007752 + dyz : 0.018676 + dx2y2 : 0.020681 + dxy : 0.018070 + f0 : 0.001126 f : 0.008289 + f+1 : 0.000853 + f-1 : 0.001111 + f+2 : 0.000642 + f-2 : 0.001071 + f+3 : 0.001784 + f-3 : 0.001702 + g0 : 0.000023 g : 0.000487 + g+1 : 0.000016 + g-1 : 0.000026 + g+2 : 0.000034 + g-2 : 0.000036 + g+3 : 0.000046 + g-3 : 0.000052 + g+4 : 0.000123 + g-4 : 0.000130 + + 3 C s : 3.148100 s : 3.148100 + pz : 0.939086 p : 2.809221 + px : 0.901027 + py : 0.969109 + dz2 : 0.006208 d : 0.099103 + dxz : 0.023527 + dyz : 0.009818 + dx2y2 : 0.029742 + dxy : 0.029807 + f0 : 0.001261 f : 0.008462 + f+1 : 0.000804 + f-1 : 0.000781 + f+2 : 0.000761 + f-2 : 0.001033 + f+3 : 0.001979 + f-3 : 0.001842 + g0 : 0.000016 g : 0.000502 + g+1 : 0.000038 + g-1 : 0.000022 + g+2 : 0.000024 + g-2 : 0.000034 + g+3 : 0.000052 + g-3 : 0.000050 + g+4 : 0.000126 + g-4 : 0.000139 + + 4 C s : 3.189379 s : 3.189379 + pz : 0.935989 p : 2.837661 + px : 0.959905 + py : 0.941766 + dz2 : 0.007665 d : 0.104341 + dxz : 0.016871 + dyz : 0.013345 + dx2y2 : 0.023172 + dxy : 0.043287 + f0 : 0.001137 f : 0.008379 + f+1 : 0.000757 + f-1 : 0.000986 + f+2 : 0.001175 + f-2 : 0.000526 + f+3 : 0.001747 + f-3 : 0.002051 + g0 : 0.000019 g : 0.000496 + g+1 : 0.000031 + g-1 : 0.000018 + g+2 : 0.000038 + g-2 : 0.000027 + g+3 : 0.000052 + g-3 : 0.000050 + g+4 : 0.000144 + g-4 : 0.000119 + + 5 C s : 3.144572 s : 3.144572 + pz : 0.948249 p : 2.641248 + px : 0.838786 + py : 0.854213 + dz2 : 0.011593 d : 0.147023 + dxz : 0.017100 + dyz : 0.024738 + dx2y2 : 0.046888 + dxy : 0.046704 + f0 : 0.001451 f : 0.010702 + f+1 : 0.000911 + f-1 : 0.001059 + f+2 : 0.000944 + f-2 : 0.001097 + f+3 : 0.002576 + f-3 : 0.002664 + g0 : 0.000025 g : 0.000534 + g+1 : 0.000027 + g-1 : 0.000028 + g+2 : 0.000034 + g-2 : 0.000037 + g+3 : 0.000056 + g-3 : 0.000060 + g+4 : 0.000131 + g-4 : 0.000135 + + 6 C s : 3.119116 s : 3.119116 + pz : 0.743003 p : 2.514226 + px : 0.844487 + py : 0.926736 + dz2 : 0.007168 d : 0.176130 + dxz : 0.034384 + dyz : 0.013538 + dx2y2 : 0.092083 + dxy : 0.028956 + f0 : 0.001298 f : 0.012178 + f+1 : 0.001052 + f-1 : 0.000747 + f+2 : 0.000727 + f-2 : 0.002006 + f+3 : 0.003695 + f-3 : 0.002654 + g0 : 0.000042 g : 0.001170 + g+1 : 0.000082 + g-1 : 0.000052 + g+2 : 0.000044 + g-2 : 0.000109 + g+3 : 0.000064 + g-3 : 0.000154 + g+4 : 0.000307 + g-4 : 0.000315 + + 7 O s : 3.868485 s : 3.868485 + pz : 1.327671 p : 4.428557 + px : 1.523045 + py : 1.577842 + dz2 : 0.004038 d : 0.039247 + dxz : 0.009458 + dyz : 0.005620 + dx2y2 : 0.010384 + dxy : 0.009746 + f0 : 0.000276 f : 0.002949 + f+1 : 0.000200 + f-1 : 0.000109 + f+2 : 0.000100 + f-2 : 0.000757 + f+3 : 0.000922 + f-3 : 0.000585 + g0 : 0.000013 g : 0.000223 + g+1 : 0.000025 + g-1 : 0.000015 + g+2 : 0.000006 + g-2 : 0.000024 + g+3 : 0.000012 + g-3 : 0.000035 + g+4 : 0.000038 + g-4 : 0.000054 + + 8 C s : 3.172006 s : 3.172006 + pz : 0.968584 p : 2.855650 + px : 0.896174 + py : 0.990892 + dz2 : 0.006361 d : 0.090267 + dxz : 0.023822 + dyz : 0.008466 + dx2y2 : 0.026824 + dxy : 0.024793 + f0 : 0.001321 f : 0.008380 + f+1 : 0.000861 + f-1 : 0.000785 + f+2 : 0.000804 + f-2 : 0.001012 + f+3 : 0.001766 + f-3 : 0.001831 + g0 : 0.000017 g : 0.000491 + g+1 : 0.000034 + g-1 : 0.000022 + g+2 : 0.000025 + g-2 : 0.000032 + g+3 : 0.000048 + g-3 : 0.000053 + g+4 : 0.000127 + g-4 : 0.000134 + + 9 H s : 0.654726 s : 0.654726 + pz : 0.039886 p : 0.092435 + px : 0.024088 + py : 0.028461 + dz2 : 0.000646 d : 0.009835 + dxz : 0.003657 + dyz : 0.000632 + dx2y2 : 0.002321 + dxy : 0.002579 + f0 : 0.000037 f : 0.000254 + f+1 : 0.000031 + f-1 : 0.000009 + f+2 : 0.000035 + f-2 : 0.000027 + f+3 : 0.000066 + f-3 : 0.000050 + + 10 H s : 0.887873 s : 0.887873 + pz : 0.019044 p : 0.045040 + px : 0.013597 + py : 0.012399 + dz2 : 0.000266 d : 0.003951 + dxz : 0.001403 + dyz : 0.000166 + dx2y2 : 0.000715 + dxy : 0.001401 + f0 : 0.000007 f : 0.000031 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000007 + + 11 H s : 0.849954 s : 0.849954 + pz : 0.017494 p : 0.042912 + px : 0.011546 + py : 0.013871 + dz2 : 0.000366 d : 0.003731 + dxz : 0.000216 + dyz : 0.001152 + dx2y2 : 0.000770 + dxy : 0.001228 + f0 : 0.000003 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000005 + + 12 H s : 0.810874 s : 0.810874 + pz : 0.015450 p : 0.042708 + px : 0.016976 + py : 0.010282 + dz2 : 0.000259 d : 0.003773 + dxz : 0.000824 + dyz : 0.000590 + dx2y2 : 0.001444 + dxy : 0.000657 + f0 : 0.000005 f : 0.000026 + f+1 : 0.000002 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000008 + f+3 : 0.000006 + f-3 : 0.000004 + + 13 H s : 0.914778 s : 0.914778 + pz : 0.009420 p : 0.036550 + px : 0.009508 + py : 0.017621 + dz2 : 0.000408 d : 0.003489 + dxz : 0.000155 + dyz : 0.001005 + dx2y2 : 0.000690 + dxy : 0.001232 + f0 : 0.000002 f : 0.000017 + f+1 : 0.000000 + f-1 : 0.000003 + f+2 : 0.000004 + f-2 : 0.000001 + f+3 : 0.000005 + f-3 : 0.000002 + + 14 H s : 0.845150 s : 0.845150 + pz : 0.016812 p : 0.043649 + px : 0.012263 + py : 0.014574 + dz2 : 0.000385 d : 0.003807 + dxz : 0.000164 + dyz : 0.001214 + dx2y2 : 0.000791 + dxy : 0.001253 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000006 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000005 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.594812 + 1 C : -0.249468 + 2 C : 0.112523 + 3 C : 0.097694 + 4 C : 0.114570 + 5 C : -0.106554 + 6 C : -0.203315 + 7 O : 0.245686 + 8 C : 0.129928 + 9 H : -0.336331 + 10 H : -0.085130 + 11 H : -0.081508 + 12 H : -0.077588 + 13 H : -0.081274 + 14 H : -0.074047 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.051106 s : 3.051106 + pz : 1.501571 p : 4.154903 + px : 1.217849 + py : 1.435482 + dz2 : 0.020168 d : 0.180138 + dxz : 0.022449 + dyz : 0.023905 + dx2y2 : 0.064180 + dxy : 0.049436 + f0 : 0.001703 f : 0.017867 + f+1 : 0.001497 + f-1 : 0.001103 + f+2 : 0.000738 + f-2 : 0.002930 + f+3 : 0.004345 + f-3 : 0.005551 + g0 : 0.000093 g : 0.001174 + g+1 : 0.000124 + g-1 : 0.000086 + g+2 : 0.000083 + g-2 : 0.000153 + g+3 : 0.000127 + g-3 : 0.000138 + g+4 : 0.000041 + g-4 : 0.000328 + + 1 C s : 2.588638 s : 2.588638 + pz : 0.795297 p : 2.650293 + px : 0.920434 + py : 0.934563 + dz2 : 0.080211 d : 0.881489 + dxz : 0.139842 + dyz : 0.139086 + dx2y2 : 0.254339 + dxy : 0.268011 + f0 : 0.007591 f : 0.121518 + f+1 : 0.008769 + f-1 : 0.008317 + f+2 : 0.010086 + f-2 : 0.022896 + f+3 : 0.035134 + f-3 : 0.028725 + g0 : 0.000613 g : 0.007530 + g+1 : 0.000884 + g-1 : 0.000718 + g+2 : 0.000537 + g-2 : 0.001017 + g+3 : 0.000589 + g-3 : 0.000472 + g+4 : 0.001390 + g-4 : 0.001310 + + 2 C s : 2.599704 s : 2.599704 + pz : 0.812074 p : 2.737346 + px : 0.958064 + py : 0.967208 + dz2 : 0.050710 d : 0.497944 + dxz : 0.033416 + dyz : 0.091876 + dx2y2 : 0.182730 + dxy : 0.139212 + f0 : 0.002760 f : 0.049994 + f+1 : 0.003723 + f-1 : 0.004326 + f+2 : 0.005035 + f-2 : 0.007869 + f+3 : 0.013472 + f-3 : 0.012809 + g0 : 0.000221 g : 0.002489 + g+1 : 0.000205 + g-1 : 0.000273 + g+2 : 0.000300 + g-2 : 0.000267 + g+3 : 0.000162 + g-3 : 0.000203 + g+4 : 0.000345 + g-4 : 0.000513 + + 3 C s : 2.601939 s : 2.601939 + pz : 0.779860 p : 2.722284 + px : 0.993861 + py : 0.948563 + dz2 : 0.039966 d : 0.524424 + dxz : 0.105213 + dyz : 0.036869 + dx2y2 : 0.180809 + dxy : 0.161568 + f0 : 0.003180 f : 0.051137 + f+1 : 0.004389 + f-1 : 0.002595 + f+2 : 0.005053 + f-2 : 0.007904 + f+3 : 0.014183 + f-3 : 0.013833 + g0 : 0.000146 g : 0.002523 + g+1 : 0.000418 + g-1 : 0.000176 + g+2 : 0.000243 + g-2 : 0.000344 + g+3 : 0.000137 + g-3 : 0.000131 + g+4 : 0.000391 + g-4 : 0.000539 + + 4 C s : 2.595773 s : 2.595773 + pz : 0.778863 p : 2.723660 + px : 0.985097 + py : 0.959700 + dz2 : 0.045804 d : 0.511825 + dxz : 0.067434 + dyz : 0.061121 + dx2y2 : 0.141499 + dxy : 0.195967 + f0 : 0.003011 f : 0.051662 + f+1 : 0.003484 + f-1 : 0.004037 + f+2 : 0.008946 + f-2 : 0.003709 + f+3 : 0.014189 + f-3 : 0.014285 + g0 : 0.000178 g : 0.002510 + g+1 : 0.000325 + g-1 : 0.000194 + g+2 : 0.000328 + g-2 : 0.000246 + g+3 : 0.000169 + g-3 : 0.000153 + g+4 : 0.000585 + g-4 : 0.000332 + + 5 C s : 2.601540 s : 2.601540 + pz : 0.802680 p : 2.771649 + px : 0.976905 + py : 0.992064 + dz2 : 0.065866 d : 0.663419 + dxz : 0.074393 + dyz : 0.108133 + dx2y2 : 0.211483 + dxy : 0.203544 + f0 : 0.004402 f : 0.066764 + f+1 : 0.004893 + f-1 : 0.004378 + f+2 : 0.007089 + f-2 : 0.008984 + f+3 : 0.018739 + f-3 : 0.018279 + g0 : 0.000259 g : 0.003182 + g+1 : 0.000288 + g-1 : 0.000289 + g+2 : 0.000338 + g-2 : 0.000302 + g+3 : 0.000244 + g-3 : 0.000237 + g+4 : 0.000590 + g-4 : 0.000636 + + 6 C s : 2.640327 s : 2.640327 + pz : 0.665477 p : 2.593752 + px : 0.983395 + py : 0.944880 + dz2 : 0.063189 d : 0.842945 + dxz : 0.136742 + dyz : 0.054077 + dx2y2 : 0.364898 + dxy : 0.224039 + f0 : 0.007013 f : 0.115908 + f+1 : 0.009989 + f-1 : 0.005406 + f+2 : 0.005199 + f-2 : 0.019486 + f+3 : 0.040046 + f-3 : 0.028769 + g0 : 0.000593 g : 0.010383 + g+1 : 0.001191 + g-1 : 0.000692 + g+2 : 0.000790 + g-2 : 0.001181 + g+3 : 0.000482 + g-3 : 0.000842 + g+4 : 0.001863 + g-4 : 0.002750 + + 7 O s : 3.293890 s : 3.293890 + pz : 1.229527 p : 4.293460 + px : 1.535029 + py : 1.528904 + dz2 : 0.014116 d : 0.148552 + dxz : 0.017771 + dyz : 0.012530 + dx2y2 : 0.062398 + dxy : 0.041739 + f0 : 0.001199 f : 0.016787 + f+1 : 0.001456 + f-1 : 0.000874 + f+2 : 0.000490 + f-2 : 0.002264 + f+3 : 0.006281 + f-3 : 0.004221 + g0 : 0.000073 g : 0.001626 + g+1 : 0.000112 + g-1 : 0.000077 + g+2 : 0.000078 + g-2 : 0.000142 + g+3 : 0.000086 + g-3 : 0.000142 + g+4 : 0.000324 + g-4 : 0.000591 + + 8 C s : 2.593081 s : 2.593081 + pz : 0.792269 p : 2.727152 + px : 0.980472 + py : 0.954411 + dz2 : 0.042802 d : 0.496006 + dxz : 0.096058 + dyz : 0.036193 + dx2y2 : 0.174018 + dxy : 0.146935 + f0 : 0.003478 f : 0.051284 + f+1 : 0.004671 + f-1 : 0.002624 + f+2 : 0.005236 + f-2 : 0.007533 + f+3 : 0.013518 + f-3 : 0.014225 + g0 : 0.000153 g : 0.002548 + g+1 : 0.000391 + g-1 : 0.000174 + g+2 : 0.000263 + g-2 : 0.000313 + g+3 : 0.000161 + g-3 : 0.000141 + g+4 : 0.000390 + g-4 : 0.000560 + + 9 H s : 0.675746 s : 0.675746 + pz : 0.134480 p : 0.470014 + px : 0.189488 + py : 0.146046 + dz2 : 0.015593 d : 0.180110 + dxz : 0.054187 + dyz : 0.010198 + dx2y2 : 0.043075 + dxy : 0.057056 + f0 : 0.001407 f : 0.010461 + f+1 : 0.001158 + f-1 : 0.000379 + f+2 : 0.001271 + f-2 : 0.001260 + f+3 : 0.002724 + f-3 : 0.002261 + + 10 H s : 0.793586 s : 0.793586 + pz : 0.067528 p : 0.230128 + px : 0.107708 + py : 0.054892 + dz2 : 0.004594 d : 0.059775 + dxz : 0.018597 + dyz : 0.001511 + dx2y2 : 0.015179 + dxy : 0.019894 + f0 : 0.000209 f : 0.001641 + f+1 : 0.000156 + f-1 : 0.000044 + f+2 : 0.000276 + f-2 : 0.000099 + f+3 : 0.000428 + f-3 : 0.000429 + + 11 H s : 0.795839 s : 0.795839 + pz : 0.065623 p : 0.225479 + px : 0.054876 + py : 0.104981 + dz2 : 0.005933 d : 0.058563 + dxz : 0.002507 + dyz : 0.016281 + dx2y2 : 0.015086 + dxy : 0.018756 + f0 : 0.000143 f : 0.001626 + f+1 : 0.000040 + f-1 : 0.000244 + f+2 : 0.000243 + f-2 : 0.000148 + f+3 : 0.000391 + f-3 : 0.000416 + + 12 H s : 0.784507 s : 0.784507 + pz : 0.063096 p : 0.232124 + px : 0.090930 + py : 0.078099 + dz2 : 0.005083 d : 0.059310 + dxz : 0.010738 + dyz : 0.008586 + dx2y2 : 0.021115 + dxy : 0.013787 + f0 : 0.000177 f : 0.001647 + f+1 : 0.000130 + f-1 : 0.000110 + f+2 : 0.000045 + f-2 : 0.000334 + f+3 : 0.000463 + f-3 : 0.000388 + + 13 H s : 0.820947 s : 0.820947 + pz : 0.043016 p : 0.207487 + px : 0.043096 + py : 0.121375 + dz2 : 0.005502 d : 0.051472 + dxz : 0.001327 + dyz : 0.013394 + dx2y2 : 0.013635 + dxy : 0.017615 + f0 : 0.000108 f : 0.001367 + f+1 : 0.000020 + f-1 : 0.000207 + f+2 : 0.000234 + f-2 : 0.000078 + f+3 : 0.000404 + f-3 : 0.000318 + + 14 H s : 0.784883 s : 0.784883 + pz : 0.067150 p : 0.227823 + px : 0.054522 + py : 0.106151 + dz2 : 0.006125 d : 0.059689 + dxz : 0.002249 + dyz : 0.017270 + dx2y2 : 0.015022 + dxy : 0.019023 + f0 : 0.000147 f : 0.001652 + f+1 : 0.000038 + f-1 : 0.000259 + f+2 : 0.000263 + f-2 : 0.000142 + f+3 : 0.000404 + f-3 : 0.000400 + + + + ***************************** + * 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 8.3509 8.0000 -0.3509 2.1285 2.1285 -0.0000 + 1 C 5.7665 6.0000 0.2335 3.9465 3.9465 -0.0000 + 2 C 6.1481 6.0000 -0.1481 4.0061 4.0061 -0.0000 + 3 C 6.0654 6.0000 -0.0654 3.9915 3.9915 0.0000 + 4 C 6.1403 6.0000 -0.1403 3.9970 3.9970 -0.0000 + 5 C 5.9441 6.0000 0.0559 3.8670 3.8670 -0.0000 + 6 C 5.8228 6.0000 0.1772 4.0589 4.0589 -0.0000 + 7 O 8.3395 8.0000 -0.3395 2.1259 2.1259 -0.0000 + 8 C 6.1268 6.0000 -0.1268 3.9830 3.9830 -0.0000 + 9 H 0.7572 1.0000 0.2428 1.0367 1.0367 0.0000 + 10 H 0.9369 1.0000 0.0631 1.0440 1.0440 0.0000 + 11 H 0.8966 1.0000 0.1034 1.0166 1.0166 0.0000 + 12 H 0.8574 1.0000 0.1426 1.0182 1.0182 0.0000 + 13 H 0.9548 1.0000 0.0452 1.0190 1.0190 0.0000 + 14 H 0.8926 1.0000 0.1074 1.0388 1.0388 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.0574 B( 0-O , 9-H ) : 0.9759 B( 1-C , 2-C ) : 1.3944 +B( 1-C , 8-C ) : 1.3578 B( 2-C , 3-C ) : 1.3918 B( 2-C , 10-H ) : 1.0033 +B( 3-C , 4-C ) : 1.4494 B( 3-C , 11-H ) : 0.9768 B( 4-C , 5-C ) : 1.3478 +B( 4-C , 12-H ) : 0.9745 B( 5-C , 6-C ) : 1.0310 B( 5-C , 8-C ) : 1.3829 +B( 6-C , 7-O ) : 1.9666 B( 6-C , 13-H ) : 0.9598 B( 8-C , 14-H ) : 0.9914 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 52 sec + +Total time .... 52.153 sec +Sum of individual times .... 49.637 sec ( 95.2%) + +SCF preparation .... 0.555 sec ( 1.1%) +Fock matrix formation .... 43.937 sec ( 84.2%) + Startup .... 0.144 sec ( 0.3% of F) + Split-RI-J .... 36.879 sec ( 83.9% of F) + XC integration .... 8.746 sec ( 19.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.193 sec ( 13.6% of XC) + Density eval. .... 2.294 sec ( 26.2% of XC) + XC-Functional eval. .... 0.054 sec ( 0.6% of XC) + XC-Potential eval. .... 3.353 sec ( 38.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.551 sec ( 1.1%) +Total Energy calculation .... 0.216 sec ( 0.4%) +Population analysis .... 0.201 sec ( 0.4%) +Orbital Transformation .... 0.633 sec ( 1.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.672 sec ( 3.2%) +SOSCF solution .... 1.873 sec ( 3.6%) +Finished LeanSCF after 52.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 115.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1023 +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 ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 15 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4400, -0.1607, 0.0439) +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 ( 1.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec) + +Property integrals calculated in 2.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.492030548404 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1023 +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 ... 0.439999 -0.160660 0.043947 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 45 perturbations) +Nucleus-orbit perturbations ... YES ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 12 +Total number of triplet perturbations ... 28 +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 ... 1023 +Dimension of the CPSCF-problem ... 31712 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 12 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 4.5702e-17 ( 0.5 sec 12/ 12 done) + +CP-SCF equations solved in 0.5 sec +Response densities calculated in 0.3 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1023 +Dimension of the CPSCF-problem ... 31712 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 28 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5250e-01 ( 6.5 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.5049e-02 ( 5.8 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.8399e-02 ( 6.2 sec 0/ 28 done) + ITERATION 3: ||err||_max = 3.0313e-03 ( 5.8 sec 2/ 28 done) + ITERATION 4: ||err||_max = 3.3216e-04 ( 5.5 sec 23/ 28 done) + ITERATION 5: ||err||_max = 4.1609e-05 ( 1.2 sec 28/ 28 done) + +CP-SCF equations solved in 30.9 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 542.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1023 +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 ... 0.439999 -0.160660 0.043947 + +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 ( 6 nuclei, 10 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 : -420.4920305484042728 Eh +Basis : AO + X Y Z +Electronic contribution: 1.593233976 -0.896146714 0.235174154 +Nuclear contribution : -3.297684033 0.859772904 -0.245787068 + ----------------------------------------- +Total Dipole Moment : -1.704450057 -0.036373810 -0.010612914 + ----------------------------------------- +Magnitude (a.u.) : 1.704871163 +Magnitude (Debye) : 4.333438114 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.121093 0.037416 0.028584 +Rotational constants in MHz : 3630.274157 1121.716676 856.933279 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.681744 0.279859 0.000567 +x,y,z [Debye]: -4.274655 0.711344 0.001441 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 10 + ---- + Number of nuclear pairs to calculate DSO terms: 10 + Number of nuclear pairs to calculate PSO terms: 10 + Number of nuclear pairs to calculate FC terms: 10 + Number of nuclear pairs to calculate SD terms: 10 + Number of nuclear pairs to calculate SD/FC terms: 10 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.3 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.6 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2928 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2606 -2.6202 0.6074 + 5.5020 4.0211 -0.2465 + -1.3636 -0.3368 2.8276 +Paramagnetic contribution to J (Hz): + -0.9584 2.9099 -0.6807 + -5.2844 -3.1069 -0.0785 + 1.3079 0.0128 -3.1846 +Fermi-contact contribution to J (Hz): + 0.2452 0.0000 0.0000 + 0.0000 0.2452 0.0000 + 0.0000 0.0000 0.2452 +Spin-dipolar contribution to J (Hz): + 0.2583 0.1171 -0.0255 + -0.1924 0.2107 -0.0360 + 0.0488 -0.0307 0.0850 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5519 0.1132 -0.0310 + 0.1132 0.6412 -0.1873 + -0.0310 -0.1873 -0.0893 + +Total spin-spin coupling tensor J (Hz): + -0.7461 0.5200 -0.1298 + 0.1384 2.0113 -0.5484 + -0.0379 -0.5420 -0.1161 + + Diagonalized JT*J matrix: + + J[9,10](DSO) 2.761 0.326 4.023 iso= 2.370 + J[9,10](PSO) -3.196 -1.012 -3.042 iso= -2.417 + J[9,10](FC) 0.245 0.245 0.245 iso= 0.245 + J[9,10](SD) 0.077 0.257 0.221 iso= 0.185 + J[9,10](SD/FC) -0.135 -0.546 0.681 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) -0.248 -0.730 2.127 iso= 0.383 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5656 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1064 -0.1236 0.0330 + 2.9377 -0.0790 -0.2896 + -0.7082 -0.3234 -1.3378 +Paramagnetic contribution to J (Hz): + 1.0937 0.1547 -0.0400 + -2.8586 0.1591 0.2581 + 0.6895 0.2913 1.2915 +Fermi-contact contribution to J (Hz): + 0.1988 0.0000 0.0000 + 0.0000 0.1988 0.0000 + 0.0000 0.0000 0.1988 +Spin-dipolar contribution to J (Hz): + 0.0080 -0.0001 -0.0002 + -0.0257 -0.0030 0.0060 + 0.0061 0.0063 0.0216 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0865 -0.0131 0.0013 + -0.0131 0.0056 0.0193 + 0.0013 0.0193 0.0808 + +Total spin-spin coupling tensor J (Hz): + 0.1077 0.0180 -0.0059 + 0.0403 0.2816 -0.0062 + -0.0113 -0.0065 0.2548 + + Diagonalized JT*J matrix: + + J[9,11](DSO) -1.618 -1.408 0.503 iso= -0.841 + J[9,11](PSO) 1.587 1.354 -0.398 iso= 0.848 + J[9,11](FC) 0.199 0.199 0.199 iso= 0.199 + J[9,11](SD) 0.013 0.023 -0.009 iso= 0.009 + J[9,11](SD/FC) -0.078 0.085 -0.007 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 0.103 0.253 0.288 iso= 0.215 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5436 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8639 -1.1527 0.3359 + -3.3433 -4.4784 0.0096 + 0.8717 0.0338 -4.2812 +Paramagnetic contribution to J (Hz): + -0.4747 1.0232 -0.2978 + 3.2181 4.2398 0.0051 + -0.8349 -0.0193 4.1060 +Fermi-contact contribution to J (Hz): + -0.1200 0.0000 0.0000 + 0.0000 -0.1200 0.0000 + 0.0000 0.0000 -0.1200 +Spin-dipolar contribution to J (Hz): + -0.1350 -0.0444 0.0094 + 0.0744 -0.0002 -0.0016 + -0.0196 -0.0029 -0.0096 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5219 0.0897 -0.0335 + 0.0897 0.1196 0.0743 + -0.0335 0.0743 0.4023 + +Total spin-spin coupling tensor J (Hz): + -0.3877 -0.0842 0.0140 + 0.0389 -0.2391 0.0874 + -0.0162 0.0860 0.0975 + + Diagonalized JT*J matrix: + + J[9,14](DSO) -4.283 -2.961 -0.652 iso= -2.632 + J[9,14](PSO) 4.111 2.827 0.933 iso= 2.624 + J[9,14](FC) -0.120 -0.120 -0.120 iso= -0.120 + J[9,14](SD) -0.010 -0.017 -0.118 iso= -0.048 + J[9,14](SD/FC) 0.421 0.012 -0.433 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,14](Total) 0.119 -0.258 -0.390 iso= -0.176 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4942 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2252 -0.0165 0.0196 + 7.1018 0.0472 -0.1926 + -1.7044 -0.2763 -1.0464 +Paramagnetic contribution to J (Hz): + -0.2223 1.0883 -0.2739 + -6.3922 -0.0246 0.0890 + 1.5378 0.1770 0.6288 +Fermi-contact contribution to J (Hz): + 8.2925 0.0000 0.0000 + 0.0000 8.2925 0.0000 + 0.0000 0.0000 8.2925 +Spin-dipolar contribution to J (Hz): + 0.1594 -0.1608 0.0419 + 0.2284 0.1558 -0.0537 + -0.0529 -0.0581 -0.0637 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0734 -0.0712 0.0154 + -0.0712 -0.0698 0.0537 + 0.0154 0.0537 0.1433 + +Total spin-spin coupling tensor J (Hz): + 8.3814 0.8398 -0.1970 + 0.8668 8.4011 -0.1037 + -0.2041 -0.1038 7.9546 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.480 -1.093 3.799 iso= -0.258 + J[10,11](PSO) 2.588 0.654 -2.860 iso= 0.127 + J[10,11](FC) 8.293 8.293 8.293 iso= 8.293 + J[10,11](SD) 0.130 -0.077 0.199 iso= 0.084 + J[10,11](SD/FC) -0.005 0.156 -0.151 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 7.526 7.932 9.279 iso= 8.246 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3588 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6713 -0.0527 0.0523 + 2.1133 -2.9799 0.0955 + -0.4726 0.0701 -2.7107 +Paramagnetic contribution to J (Hz): + -0.5596 0.0658 -0.0533 + -2.0170 2.8956 -0.0911 + 0.4514 -0.0667 2.6388 +Fermi-contact contribution to J (Hz): + 1.1380 0.0000 0.0000 + 0.0000 1.1380 0.0000 + 0.0000 0.0000 1.1380 +Spin-dipolar contribution to J (Hz): + 0.0069 -0.0835 0.0203 + 0.0894 0.0130 -0.0009 + -0.0216 -0.0031 0.0050 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3399 -0.1544 0.0308 + -0.1544 0.1149 0.0263 + 0.0308 0.0263 0.2250 + +Total spin-spin coupling tensor J (Hz): + 0.9167 -0.2248 0.0501 + 0.0314 1.1816 0.0298 + -0.0120 0.0266 1.2961 + + Diagonalized JT*J matrix: + + J[10,12](DSO) 0.951 -3.282 -2.688 iso= -1.673 + J[10,12](PSO) -0.825 3.182 2.617 iso= 1.658 + J[10,12](FC) 1.138 1.138 1.138 iso= 1.138 + J[10,12](SD) 0.009 0.011 0.005 iso= 0.008 + J[10,12](SD/FC) -0.389 0.158 0.231 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 0.885 1.207 1.303 iso= 1.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3345 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3896 -1.4892 0.3795 + -3.1136 -1.3123 -0.4373 + 0.7739 -0.4187 -2.8551 +Paramagnetic contribution to J (Hz): + 1.4149 1.4713 -0.3739 + 2.9791 1.3337 0.4104 + -0.7400 0.3931 2.7783 +Fermi-contact contribution to J (Hz): + 3.1705 0.0000 0.0000 + 0.0000 3.1705 0.0000 + 0.0000 0.0000 3.1705 +Spin-dipolar contribution to J (Hz): + 0.0178 0.0340 -0.0081 + -0.0280 0.0147 -0.0037 + 0.0070 -0.0030 0.0013 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0968 0.1477 -0.0393 + 0.1477 -0.0805 0.0685 + -0.0393 0.0685 0.1773 + +Total spin-spin coupling tensor J (Hz): + 3.1168 0.1637 -0.0418 + -0.0149 3.1261 0.0378 + 0.0016 0.0399 3.2723 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 1.074 -3.665 -2.966 iso= -1.852 + J[10,14](PSO) -0.968 3.613 2.882 iso= 1.842 + J[10,14](FC) 3.171 3.171 3.171 iso= 3.171 + J[10,14](SD) 0.014 0.020 0.001 iso= 0.011 + J[10,14](SD/FC) -0.250 0.056 0.194 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 3.040 3.194 3.282 iso= 3.172 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5416 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1935 -5.1636 1.3021 + 1.8278 -2.9738 0.4445 + -0.3910 0.3628 -1.3190 +Paramagnetic contribution to J (Hz): + -2.4134 4.9233 -1.2301 + -2.5047 2.2345 -0.3718 + 0.5687 -0.2849 0.8962 +Fermi-contact contribution to J (Hz): + 8.2184 0.0000 0.0000 + 0.0000 8.2184 0.0000 + 0.0000 0.0000 8.2184 +Spin-dipolar contribution to J (Hz): + 0.1346 -0.2536 0.0633 + 0.2134 0.0798 -0.0345 + -0.0490 -0.0402 -0.0640 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2679 0.1073 -0.0320 + 0.1073 0.0504 0.0442 + -0.0320 0.0442 0.2178 + +Total spin-spin coupling tensor J (Hz): + 8.8652 -0.3865 0.1034 + -0.3562 7.6093 0.0825 + 0.0968 0.0819 7.9495 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -3.509 -1.227 3.637 iso= -0.366 + J[11,12](PSO) 2.618 0.821 -2.721 iso= 0.239 + J[11,12](FC) 8.218 8.218 8.218 iso= 8.218 + J[11,12](SD) 0.081 -0.073 0.142 iso= 0.050 + J[11,12](SD/FC) 0.075 0.229 -0.304 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 7.484 7.968 8.972 iso= 8.141 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8130 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7720 -1.5626 0.3670 + -0.2450 1.2466 -0.9800 + 0.0477 -0.9953 -2.5446 +Paramagnetic contribution to J (Hz): + 3.6547 1.5851 -0.3726 + 0.1853 -1.1043 0.9200 + -0.0334 0.9363 2.4567 +Fermi-contact contribution to J (Hz): + 0.0371 0.0000 0.0000 + 0.0000 0.0371 0.0000 + 0.0000 0.0000 0.0371 +Spin-dipolar contribution to J (Hz): + -0.0217 0.0147 -0.0037 + 0.0565 -0.0371 0.0080 + -0.0138 0.0075 -0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0348 0.1339 -0.0362 + 0.1339 -0.2094 0.1191 + -0.0362 0.1191 0.2443 + +Total spin-spin coupling tensor J (Hz): + -0.1367 0.1712 -0.0455 + 0.1307 -0.0671 0.0671 + -0.0357 0.0675 0.1844 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -2.118 -2.786 -0.165 iso= -1.690 + J[12,13](PSO) 2.117 2.684 0.207 iso= 1.669 + J[12,13](FC) 0.037 0.037 0.037 iso= 0.037 + J[12,13](SD) 0.006 -0.007 -0.067 iso= -0.023 + J[12,13](SD/FC) 0.004 0.274 -0.277 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 0.045 0.201 -0.266 iso= -0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3308 0.3388 -0.0878 + 1.8964 0.6616 -0.8271 + -0.4657 -0.8464 -2.6439 +Paramagnetic contribution to J (Hz): + 3.2418 -0.2984 0.0778 + -1.8202 -0.5770 0.7905 + 0.4470 0.8093 2.5825 +Fermi-contact contribution to J (Hz): + 1.6925 0.0000 0.0000 + 0.0000 1.6925 0.0000 + 0.0000 0.0000 1.6925 +Spin-dipolar contribution to J (Hz): + -0.0145 -0.0635 0.0151 + 0.0604 -0.0239 0.0096 + -0.0149 0.0082 0.0108 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0622 -0.1212 0.0274 + -0.1212 -0.2671 0.1202 + 0.0274 0.1202 0.2054 + +Total spin-spin coupling tensor J (Hz): + 1.6512 -0.1444 0.0325 + 0.0154 1.4861 0.0932 + -0.0062 0.0913 1.8472 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 1.125 -3.595 -2.844 iso= -1.771 + J[12,14](PSO) -1.014 3.488 2.773 iso= 1.749 + J[12,14](FC) 1.692 1.692 1.692 iso= 1.692 + J[12,14](SD) -0.026 -0.015 0.013 iso= -0.009 + J[12,14](SD/FC) -0.334 0.101 0.234 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 1.443 1.672 1.869 iso= 1.662 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3807 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4013 -2.1107 0.5243 + 3.9422 0.3170 0.5163 + -0.9438 0.4466 2.1403 +Paramagnetic contribution to J (Hz): + -2.6360 2.3852 -0.5776 + -3.6636 -0.7330 -0.5058 + 0.8895 -0.4362 -2.5296 +Fermi-contact contribution to J (Hz): + 0.1121 0.0000 0.0000 + 0.0000 0.1121 0.0000 + 0.0000 0.0000 0.1121 +Spin-dipolar contribution to J (Hz): + 0.1188 0.1557 -0.0361 + -0.1280 0.0474 -0.0217 + 0.0328 -0.0180 -0.0293 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6247 0.2566 -0.0537 + 0.2566 -0.4379 0.0675 + -0.0537 0.0675 -0.1872 + +Total spin-spin coupling tensor J (Hz): + 1.6208 0.6868 -0.1431 + 0.4072 -0.6944 0.0563 + -0.0752 0.0599 -0.4936 + + Diagonalized JT*J matrix: + + J[13,14](DSO) 2.259 -0.012 3.611 iso= 1.953 + J[13,14](PSO) -2.646 -0.440 -2.813 iso= -1.966 + J[13,14](FC) 0.112 0.112 0.112 iso= 0.112 + J[13,14](SD) -0.034 0.052 0.119 iso= 0.046 + J[13,14](SD/FC) -0.170 -0.488 0.658 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -0.478 -0.776 1.688 iso= 0.144 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 10 H 11 H 12 H 13 H 14 H + 9 H 0.000 0.383 0.215 0.000 0.000 -0.176 + 10 H 0.383 0.000 8.246 1.131 0.000 3.172 + 11 H 0.215 8.246 0.000 8.141 0.000 0.000 + 12 H 0.000 1.131 8.141 0.000 -0.006 1.662 + 13 H 0.000 0.000 0.000 -0.006 0.000 0.144 + 14 H -0.176 3.172 0.000 1.662 0.144 0.000 + +NMR spin-spin coupling calculation done in 1.5 sec + +Maximum memory used throughout the entire PROP-calculation: 118.2 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_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 ... 96.861 sec (= 1.614 min) +Startup calculation ... 3.900 sec (= 0.065 min) 4.0 % +SCF iterations ... 53.913 sec (= 0.899 min) 55.7 % +Property integrals ... 3.523 sec (= 0.059 min) 3.6 % +SCF Response ... 33.324 sec (= 0.555 min) 34.4 % +Property calculations ... 2.201 sec (= 0.037 min) 2.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 37 seconds 565 msec diff --git a/Vanilla/3-Hydroxybenzaldehyd/output b/Vanilla/3-Hydroxybenzaldehyd/output new file mode 100644 index 0000000..474ecf8 --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/output @@ -0,0 +1,82 @@ +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 15 + +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 2 ... ... 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 6 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 4.39 1.00 + 10 6.68 1.00 + 10 6.57 1.00 + 10 6.66 1.00 + 10 6.56 1.00 + 10 6.64 1.00 + 10 6.53 1.00 + 10 6.62 1.00 + 10 6.52 1.00 + 11 7.32 1.00 + 11 7.22 2.00 + 11 7.12 2.00 + 12 7.80 1.00 + 12 7.78 2.00 + 12 7.69 1.00 + 12 7.68 2.00 + 12 7.76 1.00 + 12 7.66 1.00 + 13 10.06 1.00 + 14 7.16 1.00 + 14 7.14 1.00 + 14 7.10 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 164.39 1.00 + 2 122.95 1.00 + 3 133.96 1.00 + 4 123.33 1.00 + 5 143.41 1.00 + 6 195.16 1.00 + 8 124.61 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 193.0962 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 0.00 5.00 + 7 498.95 5.00 + +----------------------------------------------------- +Total time ... 0.008 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +