diff --git a/Vanilla/4-Hydroxybenzaldehyd/orca.inp b/Vanilla/4-Hydroxybenzaldehyd/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/4-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/4-Hydroxybenzaldehyd/orca_nmr.out b/Vanilla/4-Hydroxybenzaldehyd/orca_nmr.out new file mode 100644 index 0000000..775999b --- /dev/null +++ b/Vanilla/4-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 11:50:25 2026 + * Host name: algochem-pc1 + * Process ID: 17490 + * Working dir.: /home/kilian/NMRProject/Vanilla/4-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) +--------------------------------- + C -2.621354 0.072548 -0.130339 + O -3.330573 -0.921822 -0.100239 + C -1.145361 0.063104 -0.059157 + C -0.448733 -1.160426 0.050246 + C 0.942877 -1.177710 0.118213 + C 1.667649 0.037161 0.077968 + O 3.020274 0.078227 0.140731 + C 0.980321 1.265797 -0.031320 + C -0.413100 1.269294 -0.098814 + H -3.071741 1.109373 -0.218711 + H -1.037662 -2.089994 0.079569 + H 1.487884 -2.132916 0.203743 + H 3.359902 -0.833798 0.213294 + H 1.565475 2.196039 -0.060772 + H -0.955859 2.225123 -0.184410 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305 + 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424 + 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791 + 3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951 + 4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390 + 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 + 6 O 8.0000 0 15.999 5.707491 0.147828 0.265943 + 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186 + 8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731 + 9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304 + 10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364 + 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 + 12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067 + 13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842 + 14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221748458915 0.00000000 0.00000000 + C 1 2 0 1.477738610956 124.98914172 0.00000000 + C 3 1 2 1.412191646942 120.13119572 0.12479893 + C 4 3 1 1.393375987250 120.47727515 180.01585862 + C 5 4 3 1.415212230957 119.96328319 0.00000000 + O 6 5 4 1.354702919887 122.41507264 179.98618804 + C 6 5 4 1.412058804379 119.98990316 0.00000000 + C 8 6 5 1.395059049749 119.47935835 0.00000000 + H 1 2 3 1.133871306974 121.03569188 179.99453923 + H 4 3 1 1.100815094371 118.01984343 0.00000000 + H 5 4 3 1.103071399949 120.52930201 179.99614887 + H 7 6 5 0.975910942647 108.81981312 0.00000000 + H 8 6 5 1.099373822948 118.63544087 180.00554260 + H 9 8 6 1.102507634685 119.84440448 180.01110412 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308769991890 0.00000000 0.00000000 + C 1 2 0 2.792521272227 124.98914172 0.00000000 + C 3 1 2 2.668655461332 120.13119572 0.12479893 + C 4 3 1 2.633099017485 120.47727515 180.01585862 + C 5 4 3 2.674363537884 119.96328319 0.00000000 + O 6 5 4 2.560017511410 122.41507264 179.98618804 + C 6 5 4 2.668404425268 119.98990316 0.00000000 + C 8 6 5 2.636279544674 119.47935835 0.00000000 + H 1 2 3 2.142706241291 121.03569188 179.99453923 + H 4 3 1 2.080239052447 118.01984343 0.00000000 + H 5 4 3 2.084502852064 120.52930201 179.99614887 + H 7 6 5 1.844204412700 108.81981312 0.00000000 + H 8 6 5 2.077515444174 118.63544087 180.00554260 + H 9 8 6 2.083437490111 119.84440448 180.01110412 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 ... 24541 +Total number of primitive shell pairs ... 76719 +Primitive shell pairs kept ... 45844 + la=0 lb=0: 2115 shell pairs + la=1 lb=0: 5478 shell pairs + la=1 lb=1: 3549 shell pairs + la=2 lb=0: 2802 shell pairs + la=2 lb=1: 3612 shell pairs + la=2 lb=2: 956 shell pairs + la=3 lb=0: 1381 shell pairs + la=3 lb=1: 1757 shell pairs + la=3 lb=2: 894 shell pairs + la=3 lb=3: 225 shell pairs + la=4 lb=0: 529 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 = 39.15 + MB left = 4056.85 + MB needed = 10.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985170781959 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.597e-06 +Time for diagonalization ... 0.083 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.038 sec +Total time needed ... 0.125 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 ... 77204 +Total number of batches ... 1213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5147 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 70.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 395.9851707820 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 = 64.000182465 + EX = -53.820074873 + EC = -2.127395765 + EX+EC = -55.947470638 +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: 66.6 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 -420.8387484143810298 0.00e+00 1.47e-03 4.19e-02 2.65e-01 0.700 2.7 + 2 -420.9452455665468733 -1.06e-01 1.04e-03 2.62e-02 8.48e-02 0.700 3.0 + ***Turning on AO-DIIS*** + 3 -420.9789374115231340 -3.37e-02 6.22e-04 1.46e-02 2.49e-02 0.700 2.5 + 4 -421.0015299528319019 -2.26e-02 1.36e-03 3.13e-02 1.51e-02 0.000 2.5 + 5 -421.0528914613081497 -5.14e-02 2.45e-04 5.80e-03 6.80e-03 0.000 2.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -421.0533900084576544 -4.99e-04 1.22e-04 2.40e-03 1.59e-03 2.5 + *** Restarting incremental Fock matrix formation *** + 7 -421.0534231314388762 -3.31e-05 1.01e-04 2.50e-03 5.07e-04 3.1 + 8 -421.0534001187487547 2.30e-05 2.36e-05 5.30e-04 1.52e-03 2.6 + 9 -421.0534314459074494 -3.13e-05 2.12e-05 4.75e-04 1.52e-04 3.0 + 10 -421.0534303449329627 1.10e-06 5.40e-06 1.40e-04 2.76e-04 2.9 + 11 -421.0534320822760037 -1.74e-06 9.43e-06 2.16e-04 8.41e-05 2.9 + 12 -421.0534317456773579 3.37e-07 4.75e-06 1.02e-04 1.87e-04 3.0 + 13 -421.0534321876430113 -4.42e-07 2.89e-06 4.76e-05 1.47e-05 2.8 + 14 -421.0534321109528264 7.67e-08 1.52e-06 2.51e-05 2.41e-05 2.7 + 15 -421.0534321958793953 -8.49e-08 1.28e-06 2.47e-05 4.14e-06 2.6 + 16 -421.0534322518176396 -5.59e-08 1.22e-06 3.32e-05 5.55e-06 2.4 + 17 -421.0534322290914133 2.27e-08 1.69e-06 3.96e-05 9.77e-07 2.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -421.05343219826329 Eh -11457.44638 eV + +Components: +Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV +Electronic Energy : -817.03860298022278 Eh -22232.75068 eV +One Electron Energy: -1355.84349842227198 Eh -36894.37727 eV +Two Electron Energy: 538.80489544204920 Eh 14661.62659 eV + +Virial components: +Potential Energy : -840.17474724644080 Eh -22862.31717 eV +Kinetic Energy : 419.12131504817745 Eh 11404.87079 eV +Virial Ratio : 2.00460992338188 + +DFT components: +N(Alpha) : 31.999999545681 electrons +N(Beta) : 31.999999545681 electrons +N(Total) : 63.999999091361 electrons +E(X) : -55.302176921752 Eh +E(C) : -2.139284928850 Eh +E(XC) : -57.441461850601 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2726e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9576e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6855e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5871e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7680e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.1300e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.943545 -515.4801 + 1 2.0000 -18.873038 -513.5615 + 2 2.0000 -10.079245 -274.2702 + 3 2.0000 -10.069948 -274.0172 + 4 2.0000 -10.020561 -272.6733 + 5 2.0000 -10.017302 -272.5847 + 6 2.0000 -10.016831 -272.5718 + 7 2.0000 -10.011921 -272.4382 + 8 2.0000 -10.007672 -272.3226 + 9 2.0000 -1.023748 -27.8576 + 10 2.0000 -0.965738 -26.2791 + 11 2.0000 -0.809490 -22.0273 + 12 2.0000 -0.713567 -19.4171 + 13 2.0000 -0.712693 -19.3934 + 14 2.0000 -0.608646 -16.5621 + 15 2.0000 -0.590974 -16.0812 + 16 2.0000 -0.532526 -14.4908 + 17 2.0000 -0.519474 -14.1356 + 18 2.0000 -0.470952 -12.8152 + 19 2.0000 -0.435043 -11.8381 + 20 2.0000 -0.412375 -11.2213 + 21 2.0000 -0.400524 -10.8988 + 22 2.0000 -0.396715 -10.7952 + 23 2.0000 -0.394899 -10.7457 + 24 2.0000 -0.365024 -9.9328 + 25 2.0000 -0.361207 -9.8290 + 26 2.0000 -0.353422 -9.6171 + 27 2.0000 -0.318921 -8.6783 + 28 2.0000 -0.312110 -8.4929 + 29 2.0000 -0.252414 -6.8685 + 30 2.0000 -0.222864 -6.0644 + 31 2.0000 -0.216176 -5.8824 + 32 0.0000 -0.091932 -2.5016 + 33 0.0000 -0.058704 -1.5974 + 34 0.0000 -0.026373 -0.7177 + 35 0.0000 -0.004419 -0.1202 + 36 0.0000 0.001723 0.0469 + 37 0.0000 0.014000 0.3810 + 38 0.0000 0.026529 0.7219 + 39 0.0000 0.037910 1.0316 + 40 0.0000 0.053270 1.4496 + 41 0.0000 0.057068 1.5529 + 42 0.0000 0.064067 1.7434 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.253483 + 1 O : -0.392905 + 2 C : -0.067905 + 3 C : -0.059097 + 4 C : -0.199461 + 5 C : 0.276579 + 6 O : -0.318303 + 7 C : -0.226976 + 8 C : -0.049641 + 9 H : 0.041384 + 10 H : 0.146808 + 11 H : 0.088621 + 12 H : 0.266734 + 13 H : 0.134958 + 14 H : 0.105722 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.147342 s : 3.147342 + pz : 0.736659 p : 2.435425 + px : 0.846632 + py : 0.852134 + dz2 : 0.009718 d : 0.152633 + dxz : 0.028663 + dyz : 0.017339 + dx2y2 : 0.054112 + dxy : 0.042800 + f0 : 0.001029 f : 0.010003 + f+1 : 0.000540 + f-1 : 0.000546 + f+2 : 0.000826 + f-2 : 0.001731 + f+3 : 0.001653 + f-3 : 0.003678 + g0 : 0.000025 g : 0.001115 + g+1 : 0.000065 + g-1 : 0.000094 + g+2 : 0.000072 + g-2 : 0.000071 + g+3 : 0.000156 + g-3 : 0.000013 + g+4 : 0.000291 + g-4 : 0.000330 + + 1 O s : 3.772886 s : 3.772886 + pz : 1.334454 p : 4.571252 + px : 1.695207 + py : 1.541592 + dz2 : 0.004957 d : 0.044125 + dxz : 0.005691 + dyz : 0.009739 + dx2y2 : 0.009563 + dxy : 0.014174 + f0 : 0.000331 f : 0.004259 + f+1 : 0.000277 + f-1 : 0.000465 + f+2 : 0.000086 + f-2 : 0.000731 + f+3 : 0.001334 + f-3 : 0.001036 + g0 : 0.000025 g : 0.000384 + g+1 : 0.000022 + g-1 : 0.000042 + g+2 : 0.000013 + g-2 : 0.000052 + g+3 : 0.000048 + g-3 : 0.000005 + g+4 : 0.000095 + g-4 : 0.000081 + + 2 C s : 3.338754 s : 3.338754 + pz : 0.993913 p : 2.644991 + px : 0.818902 + py : 0.832176 + dz2 : 0.004773 d : 0.072520 + dxz : 0.015392 + dyz : 0.024883 + dx2y2 : 0.021149 + dxy : 0.006324 + f0 : 0.001709 f : 0.010954 + f+1 : 0.000863 + f-1 : 0.000873 + f+2 : 0.000510 + f-2 : 0.001097 + f+3 : 0.002201 + f-3 : 0.003701 + g0 : 0.000025 g : 0.000685 + g+1 : 0.000033 + g-1 : 0.000045 + g+2 : 0.000038 + g-2 : 0.000045 + g+3 : 0.000130 + g-3 : 0.000004 + g+4 : 0.000191 + g-4 : 0.000176 + + 3 C s : 3.206173 s : 3.206173 + pz : 0.890875 p : 2.755947 + px : 0.895426 + py : 0.969646 + dz2 : 0.005520 d : 0.087326 + dxz : 0.023570 + dyz : 0.011735 + dx2y2 : 0.010256 + dxy : 0.036245 + f0 : 0.001117 f : 0.009052 + f+1 : 0.000815 + f-1 : 0.000976 + f+2 : 0.001063 + f-2 : 0.000604 + f+3 : 0.001573 + f-3 : 0.002905 + g0 : 0.000022 g : 0.000599 + g+1 : 0.000048 + g-1 : 0.000029 + g+2 : 0.000043 + g-2 : 0.000038 + g+3 : 0.000095 + g-3 : 0.000003 + g+4 : 0.000156 + g-4 : 0.000165 + + 4 C s : 3.239395 s : 3.239395 + pz : 1.009391 p : 2.885975 + px : 0.913459 + py : 0.963125 + dz2 : 0.007030 d : 0.064748 + dxz : 0.016496 + dyz : 0.008566 + dx2y2 : 0.005789 + dxy : 0.026867 + f0 : 0.001332 f : 0.008756 + f+1 : 0.000938 + f-1 : 0.000969 + f+2 : 0.000924 + f-2 : 0.000584 + f+3 : 0.001632 + f-3 : 0.002376 + g0 : 0.000021 g : 0.000587 + g+1 : 0.000043 + g-1 : 0.000030 + g+2 : 0.000040 + g-2 : 0.000036 + g+3 : 0.000100 + g-3 : 0.000002 + g+4 : 0.000153 + g-4 : 0.000162 + + 5 C s : 3.174379 s : 3.174379 + pz : 0.906512 p : 2.384049 + px : 0.651209 + py : 0.826328 + dz2 : 0.007987 d : 0.149627 + dxz : 0.045816 + dyz : 0.024513 + dx2y2 : 0.040970 + dxy : 0.030341 + f0 : 0.002086 f : 0.014370 + f+1 : 0.000899 + f-1 : 0.000907 + f+2 : 0.002389 + f-2 : 0.001010 + f+3 : 0.001784 + f-3 : 0.005294 + g0 : 0.000034 g : 0.000996 + g+1 : 0.000144 + g-1 : 0.000046 + g+2 : 0.000058 + g-2 : 0.000060 + g+3 : 0.000153 + g-3 : 0.000004 + g+4 : 0.000253 + g-4 : 0.000245 + + 6 O s : 3.713274 s : 3.713274 + pz : 1.760452 p : 4.565357 + px : 1.325873 + py : 1.479033 + dz2 : 0.004309 d : 0.036273 + dxz : 0.009623 + dyz : 0.001847 + dx2y2 : 0.011474 + dxy : 0.009020 + f0 : 0.000429 f : 0.003114 + f+1 : 0.000617 + f-1 : 0.000315 + f+2 : 0.000359 + f-2 : 0.000037 + f+3 : 0.000856 + f-3 : 0.000502 + g0 : 0.000021 g : 0.000285 + g+1 : 0.000029 + g-1 : 0.000004 + g+2 : 0.000045 + g-2 : 0.000009 + g+3 : 0.000028 + g-3 : 0.000002 + g+4 : 0.000072 + g-4 : 0.000076 + + 7 C s : 3.220683 s : 3.220683 + pz : 0.996139 p : 2.917860 + px : 0.946862 + py : 0.974858 + dz2 : 0.005277 d : 0.079077 + dxz : 0.018809 + dyz : 0.010689 + dx2y2 : 0.009883 + dxy : 0.034418 + f0 : 0.001269 f : 0.008762 + f+1 : 0.000993 + f-1 : 0.001068 + f+2 : 0.000924 + f-2 : 0.000554 + f+3 : 0.001585 + f-3 : 0.002369 + g0 : 0.000021 g : 0.000596 + g+1 : 0.000041 + g-1 : 0.000028 + g+2 : 0.000043 + g-2 : 0.000041 + g+3 : 0.000099 + g-3 : 0.000004 + g+4 : 0.000158 + g-4 : 0.000161 + + 8 C s : 3.185841 s : 3.185841 + pz : 0.910822 p : 2.768748 + px : 0.900811 + py : 0.957115 + dz2 : 0.004632 d : 0.085558 + dxz : 0.023235 + dyz : 0.011498 + dx2y2 : 0.013246 + dxy : 0.032947 + f0 : 0.001174 f : 0.008906 + f+1 : 0.000809 + f-1 : 0.000933 + f+2 : 0.001000 + f-2 : 0.000661 + f+3 : 0.001587 + f-3 : 0.002743 + g0 : 0.000021 g : 0.000589 + g+1 : 0.000051 + g-1 : 0.000031 + g+2 : 0.000041 + g-2 : 0.000035 + g+3 : 0.000095 + g-3 : 0.000001 + g+4 : 0.000147 + g-4 : 0.000166 + + 9 H s : 0.920206 s : 0.920206 + pz : 0.009143 p : 0.034450 + px : 0.011353 + py : 0.013954 + dz2 : 0.000407 d : 0.003899 + dxz : 0.000249 + dyz : 0.000965 + dx2y2 : 0.000788 + dxy : 0.001491 + f0 : 0.000002 f : 0.000061 + f+1 : 0.000004 + f-1 : 0.000017 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000040 + f-3 : -0.000003 + + 10 H s : 0.799672 s : 0.799672 + pz : 0.014173 p : 0.048229 + px : 0.018100 + py : 0.015956 + dz2 : 0.000656 d : 0.005209 + dxz : 0.000427 + dyz : 0.000840 + dx2y2 : 0.001656 + dxy : 0.001630 + f0 : -0.000000 f : 0.000082 + f+1 : 0.000010 + f-1 : 0.000024 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : 0.000055 + f-3 : -0.000007 + + 11 H s : 0.857930 s : 0.857930 + pz : 0.018544 p : 0.048167 + px : 0.012412 + py : 0.017211 + dz2 : 0.000687 d : 0.005199 + dxz : 0.000335 + dyz : 0.001039 + dx2y2 : 0.001651 + dxy : 0.001487 + f0 : 0.000002 f : 0.000083 + f+1 : 0.000007 + f-1 : 0.000025 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000053 + f-3 : -0.000005 + + 12 H s : 0.633895 s : 0.633895 + pz : 0.037620 p : 0.089404 + px : 0.020887 + py : 0.030897 + dz2 : 0.000569 d : 0.009635 + dxz : 0.000808 + dyz : 0.003607 + dx2y2 : 0.003046 + dxy : 0.001605 + f0 : 0.000032 f : 0.000331 + f+1 : 0.000016 + f-1 : 0.000066 + f+2 : 0.000024 + f-2 : 0.000025 + f+3 : 0.000110 + f-3 : 0.000059 + + 13 H s : 0.814273 s : 0.814273 + pz : 0.016427 p : 0.045624 + px : 0.011525 + py : 0.017672 + dz2 : 0.000680 d : 0.005063 + dxz : 0.000418 + dyz : 0.000886 + dx2y2 : 0.001592 + dxy : 0.001487 + f0 : 0.000001 f : 0.000082 + f+1 : 0.000010 + f-1 : 0.000025 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : 0.000054 + f-3 : -0.000006 + + 14 H s : 0.840659 s : 0.840659 + pz : 0.016297 p : 0.048348 + px : 0.014910 + py : 0.017141 + dz2 : 0.000659 d : 0.005190 + dxz : 0.000338 + dyz : 0.000960 + dx2y2 : 0.001658 + dxy : 0.001575 + f0 : 0.000002 f : 0.000082 + f+1 : 0.000008 + f-1 : 0.000025 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000055 + f-3 : -0.000007 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.241130 + 1 O : 0.252865 + 2 C : -0.117203 + 3 C : 0.111418 + 4 C : 0.095699 + 5 C : -0.246273 + 6 O : 0.603450 + 7 C : 0.102724 + 8 C : 0.099247 + 9 H : -0.073858 + 10 H : -0.060617 + 11 H : -0.073860 + 12 H : -0.320681 + 13 H : -0.067281 + 14 H : -0.064501 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.590807 s : 2.590807 + pz : 0.656190 p : 2.630586 + px : 0.983472 + py : 0.990923 + dz2 : 0.069107 d : 0.884793 + dxz : 0.114209 + dyz : 0.066238 + dx2y2 : 0.359488 + dxy : 0.275750 + f0 : 0.006467 f : 0.123929 + f+1 : 0.007445 + f-1 : 0.010191 + f+2 : 0.007735 + f-2 : 0.015937 + f+3 : 0.026805 + f-3 : 0.049348 + g0 : 0.000443 g : 0.011015 + g+1 : 0.000878 + g-1 : 0.001238 + g+2 : 0.001172 + g-2 : 0.001296 + g+3 : 0.000780 + g-3 : 0.000096 + g+4 : 0.002193 + g-4 : 0.002919 + + 1 O s : 3.254443 s : 3.254443 + pz : 1.225492 p : 4.317822 + px : 1.562413 + py : 1.529917 + dz2 : 0.015645 d : 0.154455 + dxz : 0.010175 + dyz : 0.017079 + dx2y2 : 0.061984 + dxy : 0.049572 + f0 : 0.001207 f : 0.018590 + f+1 : 0.001237 + f-1 : 0.001813 + f+2 : 0.000201 + f-2 : 0.002030 + f+3 : 0.004753 + f-3 : 0.007349 + g0 : 0.000092 g : 0.001824 + g+1 : 0.000072 + g-1 : 0.000126 + g+2 : 0.000100 + g-2 : 0.000200 + g+3 : 0.000136 + g-3 : 0.000024 + g+4 : 0.000519 + g-4 : 0.000554 + + 2 C s : 2.555741 s : 2.555741 + pz : 0.819529 p : 2.814506 + px : 0.990083 + py : 1.004895 + dz2 : 0.061606 d : 0.673546 + dxz : 0.066372 + dyz : 0.098442 + dx2y2 : 0.239543 + dxy : 0.207582 + f0 : 0.004573 f : 0.070065 + f+1 : 0.005098 + f-1 : 0.004877 + f+2 : 0.004758 + f-2 : 0.009340 + f+3 : 0.012509 + f-3 : 0.028912 + g0 : 0.000132 g : 0.003344 + g+1 : 0.000255 + g-1 : 0.000397 + g+2 : 0.000400 + g-2 : 0.000412 + g+3 : 0.000273 + g-3 : 0.000034 + g+4 : 0.000775 + g-4 : 0.000665 + + 3 C s : 2.549271 s : 2.549271 + pz : 0.737968 p : 2.728120 + px : 1.002876 + py : 0.987276 + dz2 : 0.046556 d : 0.550676 + dxz : 0.091383 + dyz : 0.045110 + dx2y2 : 0.163000 + dxy : 0.204627 + f0 : 0.002671 f : 0.057552 + f+1 : 0.004699 + f-1 : 0.004426 + f+2 : 0.008687 + f-2 : 0.004682 + f+3 : 0.011832 + f-3 : 0.020555 + g0 : 0.000143 g : 0.002962 + g+1 : 0.000427 + g-1 : 0.000243 + g+2 : 0.000389 + g-2 : 0.000442 + g+3 : 0.000148 + g-3 : 0.000024 + g+4 : 0.000529 + g-4 : 0.000616 + + 4 C s : 2.550895 s : 2.550895 + pz : 0.816337 p : 2.777186 + px : 0.995771 + py : 0.965078 + dz2 : 0.046504 d : 0.518034 + dxz : 0.074779 + dyz : 0.039810 + dx2y2 : 0.153589 + dxy : 0.203352 + f0 : 0.002895 f : 0.055266 + f+1 : 0.004742 + f-1 : 0.004562 + f+2 : 0.007257 + f-2 : 0.004576 + f+3 : 0.011913 + f-3 : 0.019321 + g0 : 0.000132 g : 0.002920 + g+1 : 0.000365 + g-1 : 0.000244 + g+2 : 0.000374 + g-2 : 0.000461 + g+3 : 0.000160 + g-3 : 0.000028 + g+4 : 0.000456 + g-4 : 0.000701 + + 5 C s : 2.547924 s : 2.547924 + pz : 0.766608 p : 2.650372 + px : 0.848111 + py : 1.035653 + dz2 : 0.075377 d : 0.912348 + dxz : 0.175860 + dyz : 0.105255 + dx2y2 : 0.285984 + dxy : 0.269874 + f0 : 0.007615 f : 0.127683 + f+1 : 0.011739 + f-1 : 0.005282 + f+2 : 0.023239 + f-2 : 0.009587 + f+3 : 0.022678 + f-3 : 0.047543 + g0 : 0.000368 g : 0.007944 + g+1 : 0.001585 + g-1 : 0.000414 + g+2 : 0.001100 + g-2 : 0.000646 + g+3 : 0.000670 + g-3 : 0.000044 + g+4 : 0.001612 + g-4 : 0.001505 + + 6 O s : 3.009010 s : 3.009010 + pz : 1.490539 p : 4.172420 + px : 1.290132 + py : 1.391750 + dz2 : 0.020779 d : 0.193241 + dxz : 0.042669 + dyz : 0.001811 + dx2y2 : 0.058918 + dxy : 0.069064 + f0 : 0.002022 f : 0.020478 + f+1 : 0.001722 + f-1 : 0.001323 + f+2 : 0.002805 + f-2 : 0.000307 + f+3 : 0.004843 + f-3 : 0.007456 + g0 : 0.000077 g : 0.001400 + g+1 : 0.000200 + g-1 : 0.000073 + g+2 : 0.000204 + g-2 : 0.000146 + g+3 : 0.000215 + g-3 : 0.000025 + g+4 : 0.000045 + g-4 : 0.000415 + + 7 C s : 2.550667 s : 2.550667 + pz : 0.806056 p : 2.773833 + px : 0.997329 + py : 0.970448 + dz2 : 0.046818 d : 0.514637 + dxz : 0.073075 + dyz : 0.040515 + dx2y2 : 0.153043 + dxy : 0.201185 + f0 : 0.002875 f : 0.055195 + f+1 : 0.004762 + f-1 : 0.004638 + f+2 : 0.007456 + f-2 : 0.004306 + f+3 : 0.011972 + f-3 : 0.019185 + g0 : 0.000143 g : 0.002945 + g+1 : 0.000354 + g-1 : 0.000238 + g+2 : 0.000373 + g-2 : 0.000467 + g+3 : 0.000166 + g-3 : 0.000036 + g+4 : 0.000509 + g-4 : 0.000658 + + 8 C s : 2.549581 s : 2.549581 + pz : 0.749007 p : 2.736188 + px : 1.003968 + py : 0.983212 + dz2 : 0.045096 d : 0.554575 + dxz : 0.096717 + dyz : 0.044079 + dx2y2 : 0.165905 + dxy : 0.202777 + f0 : 0.002699 f : 0.057460 + f+1 : 0.004644 + f-1 : 0.004342 + f+2 : 0.008359 + f-2 : 0.004985 + f+3 : 0.011778 + f-3 : 0.020653 + g0 : 0.000127 g : 0.002949 + g+1 : 0.000441 + g-1 : 0.000255 + g+2 : 0.000397 + g-2 : 0.000429 + g+3 : 0.000147 + g-3 : 0.000012 + g+4 : 0.000464 + g-4 : 0.000677 + + 9 H s : 0.806031 s : 0.806031 + pz : 0.039071 p : 0.211585 + px : 0.055299 + py : 0.117214 + dz2 : 0.005736 d : 0.054830 + dxz : 0.002067 + dyz : 0.011758 + dx2y2 : 0.017184 + dxy : 0.018085 + f0 : 0.000124 f : 0.001412 + f+1 : 0.000053 + f-1 : 0.000172 + f+2 : 0.000140 + f-2 : 0.000105 + f+3 : 0.000378 + f-3 : 0.000442 + + 10 H s : 0.762909 s : 0.762909 + pz : 0.056484 p : 0.233211 + px : 0.077635 + py : 0.099092 + dz2 : 0.005633 d : 0.062813 + dxz : 0.005510 + dyz : 0.012531 + dx2y2 : 0.021369 + dxy : 0.017770 + f0 : 0.000182 f : 0.001685 + f+1 : 0.000085 + f-1 : 0.000158 + f+2 : 0.000064 + f-2 : 0.000262 + f+3 : 0.000371 + f-3 : 0.000563 + + 11 H s : 0.774025 s : 0.774025 + pz : 0.068458 p : 0.234329 + px : 0.065834 + py : 0.100036 + dz2 : 0.005715 d : 0.063807 + dxz : 0.005046 + dyz : 0.015096 + dx2y2 : 0.020256 + dxy : 0.017693 + f0 : 0.000202 f : 0.001699 + f+1 : 0.000075 + f-1 : 0.000166 + f+2 : 0.000101 + f-2 : 0.000266 + f+3 : 0.000344 + f-3 : 0.000545 + + 12 H s : 0.647133 s : 0.647133 + pz : 0.131111 p : 0.475259 + px : 0.103492 + py : 0.240656 + dz2 : 0.016872 d : 0.187601 + dxz : 0.008496 + dyz : 0.056209 + dx2y2 : 0.060306 + dxy : 0.045719 + f0 : 0.001443 f : 0.010688 + f+1 : 0.000334 + f-1 : 0.001221 + f+2 : 0.001399 + f-2 : 0.001123 + f+3 : 0.002126 + f-3 : 0.003041 + + 13 H s : 0.770961 s : 0.770961 + pz : 0.065354 p : 0.230703 + px : 0.067864 + py : 0.097484 + dz2 : 0.005562 d : 0.063897 + dxz : 0.005913 + dyz : 0.014098 + dx2y2 : 0.020774 + dxy : 0.017550 + f0 : 0.000207 f : 0.001721 + f+1 : 0.000081 + f-1 : 0.000156 + f+2 : 0.000072 + f-2 : 0.000293 + f+3 : 0.000358 + f-3 : 0.000554 + + 14 H s : 0.769947 s : 0.769947 + pz : 0.060922 p : 0.230443 + px : 0.068240 + py : 0.101281 + dz2 : 0.005705 d : 0.062437 + dxz : 0.004620 + dyz : 0.013540 + dx2y2 : 0.020696 + dxy : 0.017877 + f0 : 0.000180 f : 0.001674 + f+1 : 0.000077 + f-1 : 0.000167 + f+2 : 0.000093 + f-2 : 0.000240 + f+3 : 0.000357 + f-3 : 0.000561 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.7465 6.0000 0.2535 3.9934 3.9934 -0.0000 + 1 O 8.3929 8.0000 -0.3929 2.1100 2.1100 -0.0000 + 2 C 6.0679 6.0000 -0.0679 3.6100 3.6100 -0.0000 + 3 C 6.0591 6.0000 -0.0591 3.8313 3.8313 -0.0000 + 4 C 6.1995 6.0000 -0.1995 3.9253 3.9253 0.0000 + 5 C 5.7234 6.0000 0.2766 3.8260 3.8260 -0.0000 + 6 O 8.3183 8.0000 -0.3183 2.1550 2.1550 -0.0000 + 7 C 6.2270 6.0000 -0.2270 3.9034 3.9034 -0.0000 + 8 C 6.0496 6.0000 -0.0496 3.8769 3.8769 -0.0000 + 9 H 0.9586 1.0000 0.0414 1.0052 1.0052 -0.0000 + 10 H 0.8532 1.0000 0.1468 1.0011 1.0011 -0.0000 + 11 H 0.9114 1.0000 0.0886 1.0364 1.0364 0.0000 + 12 H 0.7333 1.0000 0.2667 1.0144 1.0144 -0.0000 + 13 H 0.8650 1.0000 0.1350 1.0294 1.0294 -0.0000 + 14 H 0.8943 1.0000 0.1057 1.0282 1.0282 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-O ) : 1.9663 B( 0-C , 2-C ) : 0.9959 B( 0-C , 9-H ) : 0.9839 +B( 2-C , 3-C ) : 1.2574 B( 2-C , 8-C ) : 1.2671 B( 3-C , 4-C ) : 1.4370 +B( 3-C , 10-H ) : 1.0058 B( 4-C , 5-C ) : 1.3262 B( 4-C , 11-H ) : 1.0240 +B( 5-C , 6-O ) : 1.0977 B( 5-C , 7-C ) : 1.3037 B( 6-O , 12-H ) : 0.9593 +B( 7-C , 8-C ) : 1.4388 B( 7-C , 13-H ) : 1.0202 B( 8-C , 14-H ) : 1.0198 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 49 sec + +Total time .... 49.408 sec +Sum of individual times .... 47.267 sec ( 95.7%) + +SCF preparation .... 0.601 sec ( 1.2%) +Fock matrix formation .... 41.733 sec ( 84.5%) + Startup .... 0.085 sec ( 0.2% of F) + Split-RI-J .... 26.775 sec ( 64.2% of F) + XC integration .... 16.494 sec ( 39.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.344 sec ( 8.2% of XC) + Density eval. .... 5.458 sec ( 33.1% of XC) + XC-Functional eval. .... 0.128 sec ( 0.8% of XC) + XC-Potential eval. .... 8.378 sec ( 50.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.409 sec ( 0.8%) +Total Energy calculation .... 0.163 sec ( 0.3%) +Population analysis .... 0.223 sec ( 0.5%) +Orbital Transformation .... 0.469 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.564 sec ( 3.2%) +SOSCF solution .... 2.103 sec ( 4.3%) +Finished LeanSCF after 49.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 83.1 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 ... ( -0.2487, -0.1327, -0.0031) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 14.5 sec) + DFT XC-terms ... done ( 24.9 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 ( 0.2 sec) + Recalculating density on grid ... done ( 0.6 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 4.8 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 45.6 sec) + + +Property integrals calculated in 45.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 174.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -421.053432198263 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... -0.248659 -0.132732 -0.003071 +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 = 1.1515e-01 ( 1.1 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.7370e-03 ( 1.5 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.6213e-05 ( 1.5 sec 3/ 3 done) + +CP-SCF equations solved in 4.1 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 104.3 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 ... -0.248659 -0.132732 -0.003071 + +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 : -421.0534321982632946 Eh +Basis : AO + X Y Z +Electronic contribution: -0.560666831 -0.669992539 0.016999709 +Nuclear contribution : 2.004661789 0.829513128 0.040484010 + ----------------------------------------- +Total Dipole Moment : 1.443994958 0.159520589 0.057483719 + ----------------------------------------- +Magnitude (a.u.) : 1.453916310 +Magnitude (Debye) : 3.695561568 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.167043 0.032855 0.027455 +Rotational constants in MHz : 5007.827747 984.956392 823.072067 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.453915 0.001105 -0.001708 +x,y,z [Debye]: -3.695558 0.002808 -0.004342 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.4 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.758 8.235 1.898 + 7.208 253.570 -2.392 + 1.958 -2.306 211.285 + +Paramagnetic contribution to the shielding tensor (ppm): + -315.024 32.055 -10.455 + 37.813 -306.673 12.647 + -10.859 12.365 -140.328 + +Total shielding tensor (ppm): + -53.266 40.290 -8.558 + 45.022 -53.104 10.255 + -8.901 10.058 70.957 + + + Diagonalized sT*s matrix: + + sDSO 265.206 211.043 250.364 iso= 242.204 + sPSO -275.790 -139.011 -347.225 iso= -254.009 + --------------- --------------- --------------- + Total -10.584 72.032 -96.861 iso= -11.804 + + Orientation: + X 0.6919960 0.0467723 -0.7203845 + Y 0.7217669 -0.0640834 0.6891632 + Z -0.0139310 -0.9968479 -0.0781042 + + -------------- + Nucleus 1O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 409.221 9.116 0.672 + 14.564 412.729 -1.227 + 0.351 -1.479 382.898 + +Paramagnetic contribution to the shielding tensor (ppm): + -968.378 -271.289 -27.902 + -210.153 -1047.876 56.243 + -31.342 54.034 -23.251 + +Total shielding tensor (ppm): + -559.157 -262.173 -27.230 + -195.589 -635.147 55.017 + -30.991 52.556 359.647 + + + Diagonalized sT*s matrix: + + sDSO 382.787 399.140 422.922 iso= 401.616 + sPSO -18.284 -769.074 -1252.148 iso= -679.835 + --------------- --------------- --------------- + Total 364.503 -369.934 -829.225 iso= -278.219 + + Orientation: + X -0.0455995 -0.7806913 -0.6232510 + Y 0.0618402 0.6204974 -0.7817665 + Z 0.9970439 -0.0741901 0.0199837 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.715 1.552 1.067 + 1.437 261.785 -1.190 + 1.068 -1.164 241.412 + +Paramagnetic contribution to the shielding tensor (ppm): + -297.348 -11.965 -9.572 + -6.101 -255.067 10.500 + -9.983 10.051 -82.546 + +Total shielding tensor (ppm): + -31.633 -10.412 -8.504 + -4.664 6.718 9.310 + -8.915 8.887 158.866 + + + Diagonalized sT*s matrix: + + sDSO 261.392 266.231 241.289 iso= 256.304 + sPSO -254.464 -299.053 -81.444 iso= -211.654 + --------------- --------------- --------------- + Total 6.928 -32.822 159.845 iso= 44.650 + + Orientation: + X -0.2809122 0.9585320 -0.0480070 + Y 0.9570131 0.2835289 0.0611337 + Z -0.0722100 0.0287701 0.9969744 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.282 -6.063 1.705 + -2.736 257.497 -1.104 + 1.487 -1.291 241.748 + +Paramagnetic contribution to the shielding tensor (ppm): + -262.994 -28.303 -7.625 + -23.620 -301.481 13.348 + -7.849 13.155 -68.632 + +Total shielding tensor (ppm): + 6.288 -34.366 -5.921 + -26.356 -43.984 12.244 + -6.362 11.864 173.117 + + + Diagonalized sT*s matrix: + + sDSO 270.865 256.064 241.598 iso= 256.176 + sPSO -251.855 -313.811 -67.441 iso= -211.036 + --------------- --------------- --------------- + Total 19.010 -57.746 174.156 iso= 45.140 + + Orientation: + X -0.9440718 0.3263040 -0.0474783 + Y 0.3232723 0.9442879 0.0617690 + Z -0.0649887 -0.0429660 0.9969606 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.475 3.203 1.136 + 3.310 262.756 -1.200 + 1.114 -1.136 240.831 + +Paramagnetic contribution to the shielding tensor (ppm): + -227.221 28.808 -8.152 + 28.708 -264.559 11.878 + -8.134 11.800 -96.252 + +Total shielding tensor (ppm): + 41.254 32.011 -7.016 + 32.018 -1.803 10.679 + -7.020 10.664 144.579 + + + Diagonalized sT*s matrix: + + sDSO 261.436 269.917 240.707 iso= 257.354 + sPSO -281.275 -211.628 -95.129 iso= -196.011 + --------------- --------------- --------------- + Total -19.838 58.289 145.578 iso= 61.343 + + Orientation: + X -0.4696287 0.8815516 -0.0481210 + Y 0.8794924 0.4718988 0.0616823 + Z -0.0770844 0.0133543 0.9969351 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.524 0.969 1.226 + -0.136 256.824 -1.240 + 1.322 -1.149 237.016 + +Paramagnetic contribution to the shielding tensor (ppm): + -337.071 6.087 -10.434 + -0.695 -256.446 7.891 + -10.084 8.187 -129.495 + +Total shielding tensor (ppm): + -73.547 7.056 -9.207 + -0.830 0.377 6.651 + -8.762 7.038 107.521 + + + Diagonalized sT*s matrix: + + sDSO 257.035 263.448 236.881 iso= 252.454 + sPSO -257.121 -337.390 -128.502 iso= -241.004 + --------------- --------------- --------------- + Total -0.086 -73.942 108.379 iso= 11.450 + + Orientation: + X 0.1023582 0.9935496 -0.0488050 + Y 0.9931354 -0.0992770 0.0618567 + Z -0.0566125 0.0548015 0.9968911 + + -------------- + Nucleus 6O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 405.660 -4.327 1.644 + -14.159 392.960 -1.656 + 2.290 -1.176 377.269 + +Paramagnetic contribution to the shielding tensor (ppm): + -194.765 16.201 -2.211 + 20.730 -271.048 7.253 + -2.511 7.092 -170.204 + +Total shielding tensor (ppm): + 210.895 11.873 -0.567 + 6.571 121.913 5.597 + -0.222 5.916 207.065 + + + Diagonalized sT*s matrix: + + sDSO 395.269 377.087 403.534 iso= 391.963 + sPSO -274.680 -169.646 -191.690 iso= -212.005 + --------------- --------------- --------------- + Total 120.588 207.441 211.844 iso= 179.958 + + Orientation: + X 0.1095945 -0.0507256 0.9926812 + Y -0.9917190 0.0616885 0.1126406 + Z 0.0669508 0.9968056 0.0435449 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.890 -4.513 1.648 + -5.934 263.862 -1.730 + 1.700 -1.680 240.724 + +Paramagnetic contribution to the shielding tensor (ppm): + -238.905 -25.044 -5.986 + -24.262 -267.581 10.304 + -5.980 10.310 -83.413 + +Total shielding tensor (ppm): + 29.986 -29.557 -4.337 + -30.196 -3.719 8.574 + -4.280 8.630 157.311 + + + Diagonalized sT*s matrix: + + sDSO 260.628 272.310 240.538 iso= 257.825 + sPSO -281.941 -225.472 -82.486 iso= -196.633 + --------------- --------------- --------------- + Total -21.313 46.839 158.053 iso= 61.193 + + Orientation: + X 0.4901897 -0.8702978 -0.0479153 + Y 0.8710790 0.4872181 0.0619670 + Z -0.0305845 -0.0721136 0.9969274 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.467 4.977 1.103 + 3.279 258.718 -1.110 + 1.174 -0.948 238.340 + +Paramagnetic contribution to the shielding tensor (ppm): + -270.013 32.062 -11.456 + 18.892 -301.716 14.999 + -10.495 15.593 -75.977 + +Total shielding tensor (ppm): + -2.546 37.038 -10.353 + 22.172 -42.997 13.889 + -9.321 14.645 162.363 + + + Diagonalized sT*s matrix: + + sDSO 269.102 257.198 238.225 iso= 254.842 + sPSO -257.765 -315.438 -74.503 iso= -215.902 + --------------- --------------- --------------- + Total 11.338 -58.241 163.723 iso= 38.940 + + Orientation: + X 0.9440245 -0.3264189 -0.0476287 + Y 0.3289540 0.9423075 0.0620151 + Z 0.0246380 -0.0742114 0.9969381 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.730 -5.334 1.193 + -5.476 36.194 -1.819 + 1.188 -1.801 12.259 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.530 7.032 -1.079 + 3.900 -14.557 1.551 + -0.862 1.692 6.346 + +Total shielding tensor (ppm): + 23.200 1.698 0.114 + -1.576 21.638 -0.268 + 0.327 -0.109 18.605 + + + Diagonalized sT*s matrix: + + sDSO 12.085 37.027 29.071 iso= 26.061 + sPSO 6.497 -15.377 -5.860 iso= -4.913 + --------------- --------------- --------------- + Total 18.583 21.650 23.211 iso= 21.148 + + Orientation: + X -0.0483197 -0.0667142 -0.9966014 + Y 0.0624370 0.9956139 -0.0696753 + Z 0.9968785 -0.0655915 -0.0439423 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.495 4.808 -0.149 + 6.021 36.377 -0.126 + -0.210 -0.193 29.374 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.067 -6.024 0.546 + -7.020 -13.478 -0.124 + 0.590 -0.062 -9.645 + +Total shielding tensor (ppm): + 26.428 -1.216 0.398 + -0.999 22.898 -0.250 + 0.380 -0.255 19.729 + + + Diagonalized sT*s matrix: + + sDSO 29.374 39.006 29.866 iso= 32.749 + sPSO -9.679 -16.421 -3.091 iso= -9.730 + --------------- --------------- --------------- + Total 19.695 22.586 26.775 iso= 23.019 + + Orientation: + X -0.0473993 0.2831133 -0.9579145 + Y 0.0622920 0.9579636 0.2800455 + Z 0.9969318 -0.0463964 -0.0630425 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.150 -5.918 0.564 + -6.257 39.048 -0.979 + 0.586 -0.947 28.144 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.087 7.817 -0.418 + 7.745 -13.779 0.820 + -0.415 0.808 -6.547 + +Total shielding tensor (ppm): + 27.063 1.899 0.146 + 1.488 25.269 -0.158 + 0.171 -0.138 21.597 + + + Diagonalized sT*s matrix: + + sDSO 28.057 42.678 28.606 iso= 33.114 + sPSO -6.477 -18.412 -0.524 iso= -8.471 + --------------- --------------- --------------- + Total 21.580 24.266 28.083 iso= 24.643 + + Orientation: + X -0.0480414 -0.5164595 -0.8549629 + Y 0.0621513 0.8527470 -0.5186133 + Z 0.9969098 -0.0780519 -0.0088686 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.762 -8.161 1.255 + -8.628 38.553 -1.793 + 1.286 -1.777 16.289 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.502 3.455 -0.528 + 5.524 -7.023 0.881 + -0.667 0.787 2.993 + +Total shielding tensor (ppm): + 28.260 -4.706 0.727 + -3.104 31.530 -0.912 + 0.618 -0.990 19.283 + + + Diagonalized sT*s matrix: + + sDSO 16.118 26.109 44.377 iso= 28.868 + sPSO 3.074 -0.446 -10.159 iso= -2.511 + --------------- --------------- --------------- + Total 19.192 25.663 34.217 iso= 26.357 + + Orientation: + X -0.0474012 -0.8394556 0.5413571 + Y 0.0618475 -0.5433929 -0.8371971 + Z 0.9969594 -0.0062026 0.0776757 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.626 6.423 0.129 + 6.732 38.724 -0.789 + 0.110 -0.805 20.778 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.254 -8.177 0.233 + -8.265 -13.647 0.468 + 0.241 0.475 0.370 + +Total shielding tensor (ppm): + 26.372 -1.755 0.362 + -1.533 25.077 -0.321 + 0.351 -0.330 21.148 + + + Diagonalized sT*s matrix: + + sDSO 20.723 42.602 27.804 iso= 30.376 + sPSO 0.387 -18.642 -0.277 iso= -6.177 + --------------- --------------- --------------- + Total 21.110 23.960 27.527 iso= 24.199 + + Orientation: + X -0.0481775 -0.5670577 0.8222679 + Y 0.0617924 -0.8233391 -0.5641759 + Z 0.9969256 0.0236293 0.0747063 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.430 -5.307 0.638 + -6.570 38.528 -1.147 + 0.704 -1.068 25.199 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.371 6.933 -0.513 + 7.401 -15.168 1.059 + -0.528 1.019 -3.838 + +Total shielding tensor (ppm): + 26.059 1.627 0.125 + 0.832 23.360 -0.088 + 0.177 -0.049 21.361 + + + Diagonalized sT*s matrix: + + sDSO 25.099 41.722 28.336 iso= 31.719 + sPSO -3.750 -18.828 -1.799 iso= -8.126 + --------------- --------------- --------------- + Total 21.349 22.894 26.538 iso= 23.593 + + Orientation: + X -0.0484972 -0.3651574 -0.9296817 + Y 0.0635731 0.9277612 -0.3677194 + Z 0.9967981 -0.0769361 -0.0217796 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C -11.804 -127.585 + 1 O -278.219 -826.510 + 2 C 44.650 172.792 + 3 C 45.140 193.524 + 4 C 61.343 126.353 + 5 C 11.450 145.393 + 6 O 179.958 47.829 + 7 C 61.193 145.290 + 8 C 38.940 187.174 + 9 H 21.148 3.094 + 10 H 23.019 5.635 + 11 H 24.643 5.160 + 12 H 26.357 11.790 + 13 H 24.199 4.992 + 14 H 23.593 4.416 + + +NMR shielding tensor and spin rotation calculation done in 1.4 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 ... 107.606 sec (= 1.793 min) +Startup calculation ... 2.833 sec (= 0.047 min) 2.6 % +SCF iterations ... 50.883 sec (= 0.848 min) 47.3 % +Property integrals ... 46.491 sec (= 0.775 min) 43.2 % +SCF Response ... 5.145 sec (= 0.086 min) 4.8 % +Property calculations ... 2.253 sec (= 0.038 min) 2.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 48 seconds 312 msec diff --git a/Vanilla/4-Hydroxybenzaldehyd/orca_opt.out b/Vanilla/4-Hydroxybenzaldehyd/orca_opt.out new file mode 100644 index 0000000..78e75da --- /dev/null +++ b/Vanilla/4-Hydroxybenzaldehyd/orca_opt.out @@ -0,0 +1,7318 @@ + + ***************** + * 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 11:49:10 2026 + * Host name: algochem-pc1 + * Process ID: 14759 + * Working dir.: /home/kilian/NMRProject/Vanilla/4-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(O 1,C 0) 1.2759 0.850919 + 2. B(C 2,C 0) 1.4586 0.485548 + 3. B(C 3,C 2) 1.3793 0.649924 + 4. B(C 4,C 3) 1.3987 0.605144 + 5. B(C 5,C 4) 1.3860 0.633974 + 6. B(O 6,C 5) 1.3913 0.556855 + 7. B(C 7,C 5) 1.3848 0.636847 + 8. B(C 8,C 7) 1.3906 0.623424 + 9. B(C 8,C 2) 1.3702 0.671928 + 10. B(H 9,C 0) 1.0816 0.371364 + 11. B(H 10,C 3) 1.0816 0.371362 + 12. B(H 11,C 4) 1.0683 0.389992 + 13. B(H 12,O 6) 1.0127 0.428419 + 14. B(H 13,C 7) 1.0801 0.373490 + 15. B(H 14,C 8) 1.0737 0.382344 + 16. A(O 1,C 0,C 2) 116.8373 0.436862 + 17. A(O 1,C 0,H 9) 119.9219 0.372148 + 18. A(C 2,C 0,H 9) 123.2408 0.340451 + 19. A(C 3,C 2,C 8) 119.9973 0.444174 + 20. A(C 0,C 2,C 8) 122.2455 0.421492 + 21. A(C 0,C 2,C 3) 117.7572 0.418995 + 22. A(C 4,C 3,H 10) 116.2557 0.353300 + 23. A(C 2,C 3,C 4) 120.0769 0.435858 + 24. A(C 2,C 3,H 10) 123.6674 0.357605 + 25. A(C 3,C 4,C 5) 118.4305 0.433913 + 26. A(C 5,C 4,H 11) 121.2294 0.359075 + 27. A(C 3,C 4,H 11) 120.3401 0.356245 + 28. A(O 6,C 5,C 7) 121.5101 0.425040 + 29. A(C 4,C 5,C 7) 122.3302 0.437922 + 30. A(C 4,C 5,O 6) 116.1597 0.424696 + 31. A(C 5,O 6,H 12) 119.4667 0.351599 + 32. A(C 5,C 7,C 8) 117.3372 0.436599 + 33. A(C 8,C 7,H 13) 122.4253 0.355431 + 34. A(C 5,C 7,H 13) 120.2376 0.356718 + 35. A(C 7,C 8,H 14) 117.4056 0.356847 + 36. A(C 2,C 8,C 7) 121.8279 0.440844 + 37. A(C 2,C 8,H 14) 120.7665 0.361428 + 38. D(C 3,C 2,C 0,H 9) -179.9987 0.016052 + 39. D(C 8,C 2,C 0,O 1) 179.9999 0.016052 + 40. D(C 3,C 2,C 0,O 1) 0.0007 0.016052 + 41. D(C 8,C 2,C 0,H 9) 0.0005 0.016052 + 42. D(C 4,C 3,C 2,C 8) -0.0001 0.029410 + 43. D(H 10,C 3,C 2,C 0) -0.0000 0.029410 + 44. D(C 4,C 3,C 2,C 0) 179.9991 0.029410 + 45. D(H 10,C 3,C 2,C 8) -179.9992 0.029410 + 46. D(H 11,C 4,C 3,H 10) -0.0003 0.025269 + 47. D(C 5,C 4,C 3,H 10) 179.9993 0.025269 + 48. D(H 11,C 4,C 3,C 2) -179.9995 0.025269 + 49. D(C 5,C 4,C 3,C 2) 0.0001 0.025269 + 50. D(C 7,C 5,C 4,C 3) -0.0000 0.027890 + 51. D(O 6,C 5,C 4,C 3) -179.9997 0.027890 + 52. D(O 6,C 5,C 4,H 11) -0.0001 0.027890 + 53. D(C 7,C 5,C 4,H 11) 179.9996 0.027890 + 54. D(H 12,O 6,C 5,C 7) 115.9166 0.022454 + 55. D(H 12,O 6,C 5,C 4) -64.0837 0.022454 + 56. D(H 13,C 7,C 5,O 6) -0.0004 0.028160 + 57. D(H 13,C 7,C 5,C 4) 179.9999 0.028160 + 58. D(C 8,C 7,C 5,O 6) 179.9996 0.028160 + 59. D(C 8,C 7,C 5,C 4) -0.0001 0.028160 + 60. D(H 14,C 8,C 7,H 13) 0.0006 0.026912 + 61. D(H 14,C 8,C 7,C 5) -179.9994 0.026912 + 62. D(C 2,C 8,C 7,H 13) -179.9998 0.026912 + 63. D(C 2,C 8,C 7,C 5) 0.0002 0.026912 + 64. D(H 14,C 8,C 2,C 3) 179.9995 0.031589 + 65. D(H 14,C 8,C 2,C 0) 0.0003 0.031589 + 66. D(C 7,C 8,C 2,C 3) -0.0001 0.031589 + 67. D(C 7,C 8,C 2,C 0) -179.9992 0.031589 + ----------------------------------------------------------------- + +Number of atoms .... 15 +Number of degrees of freedom .... 67 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.596402 0.131230 -0.074418 + O -3.185945 -0.999533 -0.032262 + C -1.137897 0.114223 -0.064624 + C -0.510146 -1.112736 -0.010985 + C 0.886606 -1.185594 0.000668 + C 1.609414 -0.003754 -0.042727 + O 2.994835 -0.131180 -0.028939 + C 0.997237 1.237206 -0.096834 + C -0.393078 1.263546 -0.106565 + H -3.178461 1.041974 -0.114978 + H -1.038777 -2.055724 0.023928 + H 1.377187 -2.133676 0.042141 + H 3.450537 -0.528115 0.783688 + H 1.593759 2.136996 -0.129583 + H -0.868870 2.225138 -0.148510 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.906489 0.247989 -0.140630 + 1 O 8.0000 0 15.999 -6.020564 -1.888844 -0.060966 + 2 C 6.0000 0 12.011 -2.150314 0.215850 -0.122122 + 3 C 6.0000 0 12.011 -0.964036 -2.102766 -0.020759 + 4 C 6.0000 0 12.011 1.675443 -2.240448 0.001262 + 5 C 6.0000 0 12.011 3.041352 -0.007094 -0.080742 + 6 O 8.0000 0 15.999 5.659418 -0.247894 -0.054687 + 7 C 6.0000 0 12.011 1.884505 2.337981 -0.182990 + 8 C 6.0000 0 12.011 -0.742810 2.387756 -0.201379 + 9 H 1.0000 0 1.008 -6.006421 1.969045 -0.217277 + 10 H 1.0000 0 1.008 -1.963004 -3.884755 0.045217 + 11 H 1.0000 0 1.008 2.602506 -4.032063 0.079635 + 12 H 1.0000 0 1.008 6.520570 -0.997993 1.480956 + 13 H 1.0000 0 1.008 3.011768 4.038337 -0.244876 + 14 H 1.0000 0 1.008 -1.641926 4.204901 -0.280643 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.275916548742 0.00000000 0.00000000 + C 1 2 0 1.458637033504 116.83725108 0.00000000 + C 3 1 2 1.379266779127 117.75720271 0.00000000 + C 4 3 1 1.398699478114 120.07689786 179.99911271 + C 5 4 3 1.386030416870 118.43048511 0.00000000 + O 6 5 4 1.391337069750 116.15968675 180.00027220 + C 6 5 4 1.384799613077 122.33021770 0.00000000 + C 3 1 2 1.370203542752 122.24549678 179.99990328 + H 1 2 3 1.081615655682 119.92193659 179.99945242 + H 4 3 1 1.081617316741 123.66737810 0.00000000 + H 5 4 3 1.068292659347 120.34011985 180.00053780 + H 7 6 5 1.012711384432 119.46671209 295.91632583 + H 8 6 5 1.080061589718 120.23755035 179.99989215 + H 9 3 1 1.073683652084 120.76647552 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.411132846861 0.00000000 0.00000000 + C 1 2 0 2.756424522118 116.83725108 0.00000000 + C 3 1 2 2.606436478165 117.75720271 0.00000000 + C 4 3 1 2.643158957294 120.07689786 179.99911271 + C 5 4 3 2.619217901169 118.43048511 0.00000000 + O 6 5 4 2.629246021800 116.15968675 180.00027220 + C 6 5 4 2.616892019076 122.33021770 0.00000000 + C 3 1 2 2.589309443531 122.24549678 179.99990328 + H 1 2 3 2.043957371401 119.92193659 179.99945242 + H 4 3 1 2.043960510347 123.66737810 0.00000000 + H 5 4 3 2.018780557044 120.34011985 180.00053780 + H 7 6 5 1.913747169281 119.46671209 295.91632583 + H 8 6 5 2.041020612335 120.23755035 179.99989215 + H 9 3 1 2.028968056908 120.76647552 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 ... 2422 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6546 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 872 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 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 = 6.48 + MB left = 4089.52 + 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= 400.111551830727 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.511e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.009 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 ... 73583 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 19.7 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 .... 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 .... 400.1115518307 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 63.997396831 + EX = -53.846728817 + EC = -2.131042573 + EX+EC = -55.977771391 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.8 sec +Maximum memory used throughout the entire GUESS-calculation: 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 -419.7705139892765942 0.00e+00 1.66e-02 1.78e-01 2.39e-01 0.700 0.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.085) - skipping pre-diagonalization + Will do a full diagonalization + 2 -419.8707080557296081 -1.00e-01 8.78e-03 7.02e-02 7.94e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -419.9026432804136562 -3.19e-02 3.36e-03 1.56e-02 2.15e-02 0.700 0.4 + 4 -419.9230534253684368 -2.04e-02 5.73e-03 3.07e-02 1.74e-02 0.000 0.6 + 5 -419.9693495857449648 -4.63e-02 1.43e-03 7.15e-03 6.59e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -419.9697581385804028 -4.09e-04 6.15e-04 3.84e-03 1.79e-03 0.7 + *** Restarting incremental Fock matrix formation *** + 7 -419.9697943771545283 -3.62e-05 5.13e-04 3.23e-03 5.41e-04 0.2 + 8 -419.9697742358538903 2.01e-05 3.34e-04 4.10e-03 1.49e-03 0.2 + 9 -419.9698020874594135 -2.79e-05 2.15e-04 1.29e-03 2.20e-04 0.3 + 10 -419.9697976764675218 4.41e-06 1.27e-04 1.09e-03 4.13e-04 0.6 + 11 -419.9698031482921010 -5.47e-06 1.09e-04 6.44e-04 1.78e-04 1.4 + 12 -419.9698025768950060 5.71e-07 6.29e-05 4.81e-04 2.17e-04 0.9 + 13 -419.9698035533298821 -9.76e-07 1.91e-05 1.26e-04 1.93e-05 0.2 + 14 -419.9698035217466554 3.16e-08 1.11e-05 8.42e-05 3.10e-05 0.5 + 15 -419.9698035695245721 -4.78e-08 4.64e-06 3.32e-05 5.62e-06 0.2 + 16 -419.9698035675590404 1.97e-09 2.72e-06 2.15e-05 8.37e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.96980356889247 Eh -11427.95934 eV + +Components: +Nuclear Repulsion : 400.11155183072702 Eh 10887.58884 eV +Electronic Energy : -820.08135539961950 Eh -22315.54818 eV +One Electron Energy: -1363.74713059367173 Eh -37109.44603 eV +Two Electron Energy: 543.66577519405223 Eh 14793.89785 eV + +Virial components: +Potential Energy : -836.29752786572817 Eh -22756.81267 eV +Kinetic Energy : 416.32772429683575 Eh 11328.85333 eV +Virial Ratio : 2.00874810650241 + +DFT components: +N(Alpha) : 32.000009536031 electrons +N(Beta) : 32.000009536031 electrons +N(Total) : 64.000019072061 electrons +E(X) : -54.678374605139 Eh +E(C) : -2.149043577018 Eh +E(XC) : -56.827418182157 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9655e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1550e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7152e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7878e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.3663e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3937e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.782904 -511.1088 + 1 2.0000 -18.741713 -509.9879 + 2 2.0000 -9.972275 -271.3594 + 3 2.0000 -9.968222 -271.2491 + 4 2.0000 -9.916158 -269.8324 + 5 2.0000 -9.910742 -269.6850 + 6 2.0000 -9.909290 -269.6455 + 7 2.0000 -9.906856 -269.5792 + 8 2.0000 -9.906055 -269.5575 + 9 2.0000 -0.941176 -25.6107 + 10 2.0000 -0.907118 -24.6839 + 11 2.0000 -0.790908 -21.5217 + 12 2.0000 -0.691821 -18.8254 + 13 2.0000 -0.687893 -18.7185 + 14 2.0000 -0.586667 -15.9640 + 15 2.0000 -0.567858 -15.4522 + 16 2.0000 -0.523748 -14.2519 + 17 2.0000 -0.505500 -13.7554 + 18 2.0000 -0.458766 -12.4837 + 19 2.0000 -0.427520 -11.6334 + 20 2.0000 -0.407275 -11.0825 + 21 2.0000 -0.390958 -10.6385 + 22 2.0000 -0.382015 -10.3951 + 23 2.0000 -0.366756 -9.9799 + 24 2.0000 -0.351643 -9.5687 + 25 2.0000 -0.335631 -9.1330 + 26 2.0000 -0.325802 -8.8655 + 27 2.0000 -0.303093 -8.2476 + 28 2.0000 -0.259713 -7.0672 + 29 2.0000 -0.245710 -6.6861 + 30 2.0000 -0.224593 -6.1115 + 31 2.0000 -0.200356 -5.4520 + 32 0.0000 -0.097102 -2.6423 + 33 0.0000 -0.054252 -1.4763 + 34 0.0000 -0.010996 -0.2992 + 35 0.0000 0.018107 0.4927 + 36 0.0000 0.045754 1.2450 + 37 0.0000 0.064821 1.7639 + 38 0.0000 0.091014 2.4766 + 39 0.0000 0.113504 3.0886 + 40 0.0000 0.115612 3.1460 + 41 0.0000 0.128778 3.5042 + 42 0.0000 0.183241 4.9862 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.162063 + 1 O : -0.229598 + 2 C : 0.056293 + 3 C : -0.004324 + 4 C : -0.011689 + 5 C : 0.183825 + 6 O : -0.276281 + 7 C : -0.001421 + 8 C : -0.005265 + 9 H : -0.015126 + 10 H : -0.001553 + 11 H : -0.029878 + 12 H : 0.213210 + 13 H : -0.018153 + 14 H : -0.022103 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.185340 s : 3.185340 + pz : 0.815171 p : 2.579276 + px : 0.913614 + py : 0.850490 + dz2 : 0.003893 d : 0.073321 + dxz : 0.007316 + dyz : 0.008810 + dx2y2 : 0.028776 + dxy : 0.024526 + + 1 O s : 3.800453 s : 3.800453 + pz : 1.285826 p : 4.414549 + px : 1.732067 + py : 1.396655 + dz2 : 0.001623 d : 0.014597 + dxz : 0.001047 + dyz : 0.003549 + dx2y2 : 0.003879 + dxy : 0.004498 + + 2 C s : 3.017032 s : 3.017032 + pz : 1.024538 p : 2.886646 + px : 0.897072 + py : 0.965036 + dz2 : 0.002854 d : 0.040029 + dxz : 0.004357 + dyz : 0.006855 + dx2y2 : 0.014091 + dxy : 0.011873 + + 3 C s : 3.261570 s : 3.261570 + pz : 0.916122 p : 2.709570 + px : 0.904074 + py : 0.889375 + dz2 : 0.002194 d : 0.033184 + dxz : 0.005471 + dyz : 0.003707 + dx2y2 : 0.010551 + dxy : 0.011260 + + 4 C s : 3.244370 s : 3.244370 + pz : 1.011832 p : 2.736614 + px : 0.903269 + py : 0.821513 + dz2 : 0.002240 d : 0.030705 + dxz : 0.004781 + dyz : 0.003154 + dx2y2 : 0.008538 + dxy : 0.011992 + + 5 C s : 2.971339 s : 2.971339 + pz : 0.983985 p : 2.772743 + px : 0.799814 + py : 0.988944 + dz2 : 0.004679 d : 0.072093 + dxz : 0.012514 + dyz : 0.007413 + dx2y2 : 0.023781 + dxy : 0.023706 + + 6 O s : 3.705453 s : 3.705453 + pz : 1.480472 p : 4.559968 + px : 1.285664 + py : 1.793832 + dz2 : 0.002342 d : 0.010860 + dxz : 0.002521 + dyz : 0.001526 + dx2y2 : 0.002819 + dxy : 0.001652 + + 7 C s : 3.253648 s : 3.253648 + pz : 1.015514 p : 2.716911 + px : 0.849479 + py : 0.851917 + dz2 : 0.002298 d : 0.030863 + dxz : 0.004753 + dyz : 0.003526 + dx2y2 : 0.008500 + dxy : 0.011786 + + 8 C s : 3.231181 s : 3.231181 + pz : 0.962473 p : 2.739868 + px : 0.906222 + py : 0.871173 + dz2 : 0.002248 d : 0.034216 + dxz : 0.006417 + dyz : 0.003304 + dx2y2 : 0.010588 + dxy : 0.011658 + + 9 H s : 0.994219 s : 0.994219 + pz : 0.003142 p : 0.020907 + px : 0.006908 + py : 0.010856 + + 10 H s : 0.977598 s : 0.977598 + pz : 0.004482 p : 0.023955 + px : 0.007750 + py : 0.011722 + + 11 H s : 1.006105 s : 1.006105 + pz : 0.005338 p : 0.023773 + px : 0.006047 + py : 0.012388 + + 12 H s : 0.723580 s : 0.723580 + pz : 0.026711 p : 0.063210 + px : 0.016574 + py : 0.019925 + + 13 H s : 0.994728 s : 0.994728 + pz : 0.005209 p : 0.023425 + px : 0.007059 + py : 0.011157 + + 14 H s : 0.998182 s : 0.998182 + pz : 0.005146 p : 0.023921 + px : 0.006151 + py : 0.012624 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.116388 + 1 O : -0.170484 + 2 C : -0.095049 + 3 C : 0.026791 + 4 C : -0.044303 + 5 C : 0.054692 + 6 O : -0.102639 + 7 C : -0.043908 + 8 C : 0.002783 + 9 H : 0.000143 + 10 H : 0.035707 + 11 H : 0.029163 + 12 H : 0.125403 + 13 H : 0.036062 + 14 H : 0.029251 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.899178 s : 2.899178 + pz : 0.798908 p : 2.811527 + px : 1.022350 + py : 0.990269 + dz2 : 0.009975 d : 0.172908 + dxz : 0.014213 + dyz : 0.015436 + dx2y2 : 0.074625 + dxy : 0.058658 + + 1 O s : 3.600265 s : 3.600265 + pz : 1.285171 p : 4.544970 + px : 1.748050 + py : 1.511749 + dz2 : 0.003611 d : 0.025249 + dxz : 0.001273 + dyz : 0.004377 + dx2y2 : 0.006865 + dxy : 0.009124 + + 2 C s : 2.848329 s : 2.848329 + pz : 0.997425 p : 3.132439 + px : 1.052777 + py : 1.082237 + dz2 : 0.008560 d : 0.114282 + dxz : 0.008662 + dyz : 0.014826 + dx2y2 : 0.044171 + dxy : 0.038063 + + 3 C s : 2.858968 s : 2.858968 + pz : 0.910673 p : 3.023548 + px : 1.057840 + py : 1.055035 + dz2 : 0.005947 d : 0.090693 + dxz : 0.011513 + dyz : 0.007480 + dx2y2 : 0.032427 + dxy : 0.033326 + + 4 C s : 2.862990 s : 2.862990 + pz : 0.990134 p : 3.093948 + px : 1.064074 + py : 1.039740 + dz2 : 0.006453 d : 0.087365 + dxz : 0.010082 + dyz : 0.006163 + dx2y2 : 0.028837 + dxy : 0.035830 + + 5 C s : 2.848180 s : 2.848180 + pz : 0.954181 p : 2.928577 + px : 0.869178 + py : 1.105218 + dz2 : 0.010850 d : 0.168550 + dxz : 0.022034 + dyz : 0.015457 + dx2y2 : 0.059183 + dxy : 0.061026 + + 6 O s : 3.438190 s : 3.438190 + pz : 1.525323 p : 4.643077 + px : 1.342082 + py : 1.775673 + dz2 : 0.004622 d : 0.021372 + dxz : 0.005174 + dyz : 0.002554 + dx2y2 : 0.005861 + dxy : 0.003162 + + 7 C s : 2.861564 s : 2.861564 + pz : 0.999161 p : 3.095343 + px : 1.054443 + py : 1.041738 + dz2 : 0.006505 d : 0.087001 + dxz : 0.010166 + dyz : 0.006822 + dx2y2 : 0.028379 + dxy : 0.035128 + + 8 C s : 2.849951 s : 2.849951 + pz : 0.944689 p : 3.052464 + px : 1.057194 + py : 1.050581 + dz2 : 0.006096 d : 0.094801 + dxz : 0.013808 + dyz : 0.006641 + dx2y2 : 0.033433 + dxy : 0.034823 + + 9 H s : 0.928451 s : 0.928451 + pz : 0.010488 p : 0.071406 + px : 0.022629 + py : 0.038289 + + 10 H s : 0.890789 s : 0.890789 + pz : 0.013224 p : 0.073504 + px : 0.023770 + py : 0.036510 + + 11 H s : 0.897867 s : 0.897867 + pz : 0.016353 p : 0.072970 + px : 0.019025 + py : 0.037592 + + 12 H s : 0.716517 s : 0.716517 + pz : 0.071563 p : 0.158080 + px : 0.036252 + py : 0.050265 + + 13 H s : 0.892608 s : 0.892608 + pz : 0.015722 p : 0.071329 + px : 0.021565 + py : 0.034042 + + 14 H s : 0.899276 s : 0.899276 + pz : 0.015132 p : 0.071473 + px : 0.018857 + py : 0.037484 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.8379 6.0000 0.1621 4.0232 4.0232 0.0000 + 1 O 8.2296 8.0000 -0.2296 2.2404 2.2404 -0.0000 + 2 C 5.9437 6.0000 0.0563 3.6215 3.6215 0.0000 + 3 C 6.0043 6.0000 -0.0043 3.8467 3.8467 0.0000 + 4 C 6.0117 6.0000 -0.0117 3.8038 3.8038 -0.0000 + 5 C 5.8162 6.0000 0.1838 3.9000 3.9000 -0.0000 + 6 O 8.2763 8.0000 -0.2763 2.1396 2.1396 -0.0000 + 7 C 6.0014 6.0000 -0.0014 3.8021 3.8021 0.0000 + 8 C 6.0053 6.0000 -0.0053 3.7856 3.7856 -0.0000 + 9 H 1.0151 1.0000 -0.0151 0.9824 0.9824 0.0000 + 10 H 1.0016 1.0000 -0.0016 1.0188 1.0188 0.0000 + 11 H 1.0299 1.0000 -0.0299 0.9968 0.9968 0.0000 + 12 H 0.7868 1.0000 0.2132 0.9814 0.9814 -0.0000 + 13 H 1.0182 1.0000 -0.0182 0.9971 0.9971 0.0000 + 14 H 1.0221 1.0000 -0.0221 0.9880 0.9880 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-O ) : 2.0467 B( 0-C , 2-C ) : 1.0175 B( 0-C , 9-H ) : 0.9573 +B( 2-C , 3-C ) : 1.3119 B( 2-C , 8-C ) : 1.3136 B( 3-C , 4-C ) : 1.3744 +B( 3-C , 10-H ) : 0.9820 B( 4-C , 5-C ) : 1.3156 B( 4-C , 11-H ) : 0.9974 +B( 5-C , 6-O ) : 1.0766 B( 5-C , 7-C ) : 1.3541 B( 6-O , 12-H ) : 0.9328 +B( 7-C , 8-C ) : 1.3447 B( 7-C , 13-H ) : 0.9950 B( 8-C , 14-H ) : 0.9879 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 8 sec + +Total time .... 8.076 sec +Sum of individual times .... 7.688 sec ( 95.2%) + +SCF preparation .... 0.594 sec ( 7.3%) +Fock matrix formation .... 4.691 sec ( 58.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 0.775 sec ( 16.5% of F) + XC integration .... 3.119 sec ( 66.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.318 sec ( 10.2% of XC) + Density eval. .... 0.181 sec ( 5.8% of XC) + XC-Functional eval. .... 0.063 sec ( 2.0% of XC) + XC-Potential eval. .... 0.245 sec ( 7.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.103 sec ( 1.3%) +Total Energy calculation .... 0.680 sec ( 8.4%) +Population analysis .... 0.027 sec ( 0.3%) +Orbital Transformation .... 0.031 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.283 sec ( 3.5%) +SOSCF solution .... 1.278 sec ( 15.8%) +Finished LeanSCF after 8.1 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 -0.015465039 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -419.985268608392 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000389817 0.000035010 -0.000003425 + 2 O : -0.000327092 -0.000115382 0.000002934 + 3 C : -0.000205588 0.000021171 -0.000003560 + 4 C : -0.000081484 -0.000242702 0.000005997 + 5 C : 0.000200093 -0.000256164 0.000005659 + 6 C : 0.000265409 -0.000003989 -0.000000133 + 7 O : 0.000385941 -0.000037498 0.000021669 + 8 C : 0.000179750 0.000267568 -0.000016297 + 9 C : -0.000037131 0.000311440 -0.000015022 + 10 H : -0.000112605 0.000012356 -0.000001141 + 11 H : -0.000051728 -0.000110400 0.000003758 + 12 H : 0.000057221 -0.000111587 0.000001626 + 13 H : 0.000080108 -0.000006282 0.000009735 + 14 H : 0.000060668 0.000106151 -0.000006176 + 15 H : -0.000023745 0.000130309 -0.000005624 + +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 ... 0.0009970499 +RMS gradient ... 0.0001486314 +MAX gradient ... 0.0003898173 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.019700302 0.095667779 -0.003933957 + 2 O : -0.010502155 -0.057821355 0.002314069 + 3 C : 0.026054249 -0.004373283 0.000179255 + 4 C : -0.034167982 0.025481018 -0.000939410 + 5 C : 0.035322558 -0.010285364 -0.000222506 + 6 C : -0.049102404 0.020444092 -0.016539309 + 7 O : -0.015404803 -0.010635135 -0.009921343 + 8 C : 0.004645555 0.000105105 0.002388972 + 9 C : -0.021048975 -0.021401718 0.002833657 + 10 H : 0.008889736 -0.024587604 0.001047264 + 11 H : 0.014627917 0.005102178 -0.000039197 + 12 H : -0.012354693 0.018194789 -0.000522193 + 13 H : 0.028709384 -0.008472323 0.022988618 + 14 H : -0.007376165 -0.010475794 -0.000193672 + 15 H : 0.012007473 -0.016942382 0.000559752 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000366452 0.0000498021 0.0000905839 + +Norm of the Cartesian gradient ... 0.1574822537 +RMS gradient ... 0.0234760683 +MAX gradient ... 0.0956677786 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.668 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.022 sec ( 3.3%) +RI-J Coulomb gradient .... 0.188 sec ( 28.1%) +XC gradient .... 0.391 sec ( 58.4%) + +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 .... -419.985268608 Eh +Current gradient norm .... 0.157482254 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 .... 0.969121641 +Lowest eigenvalues of augmented Hessian: + -0.026389094 0.016051859 0.016051915 0.022816211 0.025727104 +Length of the computed step .... 0.254439822 +The final length of the internal step .... 0.254439822 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0310847717 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0569148048 RMS(Int)= 1.7159724675 + Iter 5: RMS(Cart)= 0.0000000735 RMS(Int)= 0.0000000506 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0144677234 0.0001000000 NO + MAX gradient 0.0561710596 0.0003000000 NO + RMS step 0.0310847717 0.0020000000 NO + MAX step 0.0825410591 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0404 Max(Angles) 4.21 + Max(Dihed) 4.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(O 1,C 0) 1.2759 0.056171 -0.0339 1.2420 + 2. B(C 2,C 0) 1.4586 -0.017928 0.0185 1.4772 + 3. B(C 3,C 2) 1.3793 -0.031471 0.0249 1.4042 + 4. B(C 4,C 3) 1.3987 -0.003495 0.0028 1.4015 + 5. B(C 5,C 4) 1.3860 -0.026930 0.0211 1.4071 + 6. B(O 6,C 5) 1.3913 0.015127 -0.0137 1.3776 + 7. B(C 7,C 5) 1.3848 -0.018884 0.0147 1.3995 + 8. B(C 8,C 7) 1.3906 -0.011812 0.0098 1.4004 + 9. B(C 8,C 2) 1.3702 -0.038354 0.0295 1.3997 + 10. B(H 9,C 0) 1.0816 -0.025525 0.0340 1.1156 + 11. B(H 10,C 3) 1.0816 -0.011599 0.0154 1.0970 + 12. B(H 11,C 4) 1.0683 -0.021841 0.0278 1.0961 + 13. B(H 12,O 6) 1.0127 0.034688 -0.0404 0.9724 + 14. B(H 13,C 7) 1.0801 -0.012795 0.0169 1.0970 + 15. B(H 14,C 8) 1.0737 -0.020517 0.0266 1.1002 + 16. A(O 1,C 0,C 2) 116.84 -0.031924 4.21 121.05 + 17. A(O 1,C 0,H 9) 119.92 0.010086 -1.14 118.78 + 18. A(C 2,C 0,H 9) 123.24 0.021838 -3.07 120.17 + 19. A(C 3,C 2,C 8) 120.00 0.005417 -0.56 119.44 + 20. A(C 0,C 2,C 8) 122.25 0.005579 -0.78 121.46 + 21. A(C 0,C 2,C 3) 117.76 -0.010996 1.34 119.10 + 22. A(C 4,C 3,H 10) 116.26 -0.010590 1.58 117.84 + 23. A(C 2,C 3,C 4) 120.08 0.000192 -0.02 120.06 + 24. A(C 2,C 3,H 10) 123.67 0.010399 -1.57 122.10 + 25. A(C 3,C 4,C 5) 118.43 -0.007644 0.89 119.32 + 26. A(C 5,C 4,H 11) 121.23 0.006463 -0.84 120.39 + 27. A(C 3,C 4,H 11) 120.34 0.001181 -0.05 120.29 + 28. A(O 6,C 5,C 7) 121.51 0.013550 -1.66 119.85 + 29. A(C 4,C 5,C 7) 122.33 0.005813 -0.86 121.47 + 30. A(C 4,C 5,O 6) 116.16 -0.019363 2.52 118.68 + 31. A(C 5,O 6,H 12) 119.47 0.027536 -4.17 115.29 + 32. A(C 5,C 7,C 8) 117.34 -0.006128 0.77 118.10 + 33. A(C 8,C 7,H 13) 122.43 0.002682 -0.33 122.10 + 34. A(C 5,C 7,H 13) 120.24 0.003445 -0.44 119.80 + 35. A(C 7,C 8,H 14) 117.41 -0.004475 0.60 118.00 + 36. A(C 2,C 8,C 7) 121.83 0.002350 -0.22 121.61 + 37. A(C 2,C 8,H 14) 120.77 0.002125 -0.38 120.38 + 38. D(C 3,C 2,C 0,H 9) -180.00 -0.000044 0.05 -179.95 + 39. D(C 8,C 2,C 0,O 1) 180.00 0.000085 -0.10 179.90 + 40. D(C 3,C 2,C 0,O 1) 0.00 -0.000013 0.01 0.01 + 41. D(C 8,C 2,C 0,H 9) 0.00 0.000054 -0.06 -0.06 + 42. D(C 4,C 3,C 2,C 8) -0.00 -0.000094 0.09 0.09 + 43. D(H 10,C 3,C 2,C 0) -0.00 -0.000225 0.23 0.23 + 44. D(C 4,C 3,C 2,C 0) 180.00 0.000001 -0.01 179.99 + 45. D(H 10,C 3,C 2,C 8) -180.00 -0.000321 0.33 -179.66 + 46. D(H 11,C 4,C 3,H 10) -0.00 -0.000406 0.45 0.45 + 47. D(C 5,C 4,C 3,H 10) 180.00 -0.000046 0.06 180.06 + 48. D(H 11,C 4,C 3,C 2) -180.00 -0.000616 0.67 -179.33 + 49. D(C 5,C 4,C 3,C 2) 0.00 -0.000256 0.28 0.28 + 50. D(C 7,C 5,C 4,C 3) -0.00 0.000356 -0.39 -0.39 + 51. D(O 6,C 5,C 4,C 3) -180.00 -0.001594 1.70 -178.30 + 52. D(O 6,C 5,C 4,H 11) -0.00 -0.001230 1.31 1.31 + 53. D(C 7,C 5,C 4,H 11) 180.00 0.000719 -0.78 179.22 + 54. D(H 12,O 6,C 5,C 7) 115.92 -0.004114 4.73 120.65 + 55. D(H 12,O 6,C 5,C 4) -64.08 -0.002182 2.66 -61.43 + 56. D(H 13,C 7,C 5,O 6) -0.00 0.001689 -1.80 -1.80 + 57. D(H 13,C 7,C 5,C 4) 180.00 -0.000363 0.40 180.40 + 58. D(C 8,C 7,C 5,O 6) 180.00 0.001954 -2.08 177.92 + 59. D(C 8,C 7,C 5,C 4) -0.00 -0.000098 0.12 0.12 + 60. D(H 14,C 8,C 7,H 13) 0.00 0.000312 -0.33 -0.33 + 61. D(H 14,C 8,C 7,C 5) -180.00 0.000041 -0.05 -180.04 + 62. D(C 2,C 8,C 7,H 13) -180.00 0.000002 -0.01 -180.01 + 63. D(C 2,C 8,C 7,C 5) 0.00 -0.000269 0.27 0.27 + 64. D(H 14,C 8,C 2,C 3) 180.00 0.000046 -0.05 179.95 + 65. D(H 14,C 8,C 2,C 0) 0.00 -0.000054 0.06 0.06 + 66. D(C 7,C 8,C 2,C 3) -0.00 0.000367 -0.38 -0.38 + 67. D(C 7,C 8,C 2,C 0) -180.00 0.000267 -0.27 -180.27 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.301 %) +Internal coordinates : 0.000 s ( 1.239 %) +B/P matrices and projection : 0.001 s (33.333 %) +Hessian update/contruction : 0.000 s (11.214 %) +Making the step : 0.000 s (28.377 %) +Converting the step to Cartesian: 0.000 s ( 3.903 %) +Storing new data : 0.000 s ( 1.983 %) +Checking convergence : 0.000 s ( 1.487 %) +Final printing : 0.000 s (17.162 %) +Total time : 0.002 s + +Time for energy+gradient : 12.136 s +Time for complete geometry iter : 12.809 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.624709 0.113890 -0.079890 + O -3.287910 -0.935618 -0.043148 + C -1.147973 0.083075 -0.061781 + C -0.491424 -1.156733 -0.002127 + C 0.908927 -1.209354 0.015654 + C 1.644012 -0.010033 -0.020633 + O 3.019797 -0.078497 -0.039180 + C 1.007895 1.235082 -0.082365 + C -0.392096 1.260349 -0.105026 + H -3.164528 1.088978 -0.127905 + H -1.040200 -2.106186 0.027877 + H 1.425403 -2.175450 0.050834 + H 3.425143 -0.502370 0.736381 + H 1.608044 2.152739 -0.115910 + H -0.890384 2.240130 -0.152780 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.959981 0.215220 -0.150970 + 1 O 8.0000 0 15.999 -6.213249 -1.768061 -0.081538 + 2 C 6.0000 0 12.011 -2.169354 0.156988 -0.116750 + 3 C 6.0000 0 12.011 -0.928657 -2.185909 -0.004019 + 4 C 6.0000 0 12.011 1.717623 -2.285348 0.029582 + 5 C 6.0000 0 12.011 3.106733 -0.018960 -0.038991 + 6 O 8.0000 0 15.999 5.706589 -0.148337 -0.074039 + 7 C 6.0000 0 12.011 1.904646 2.333968 -0.155648 + 8 C 6.0000 0 12.011 -0.740954 2.381715 -0.198470 + 9 H 1.0000 0 1.008 -5.980091 2.057870 -0.241706 + 10 H 1.0000 0 1.008 -1.965693 -3.980115 0.052679 + 11 H 1.0000 0 1.008 2.693622 -4.111005 0.096062 + 12 H 1.0000 0 1.008 6.472581 -0.949342 1.391558 + 13 H 1.0000 0 1.008 3.038763 4.068086 -0.219039 + 14 H 1.0000 0 1.008 -1.682581 4.233232 -0.288712 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.242035120485 0.00000000 0.00000000 + C 1 2 0 1.477168678754 121.05206338 0.00000000 + C 3 1 2 1.404186051036 119.10213865 0.00000000 + C 4 3 1 1.401452435672 120.05881867 179.98227114 + C 5 4 3 1.407138141875 119.31807162 0.28909104 + O 6 5 4 1.377612193988 118.66541067 181.73564936 + C 6 5 4 1.399560088208 121.46378180 359.60445544 + C 3 1 2 1.399712508648 121.46247444 179.89618013 + H 1 2 3 1.115574952980 118.78152550 179.95773130 + H 4 3 1 1.097048584067 122.10144627 0.22849870 + H 5 4 3 1.096050405513 120.28809480 180.68703124 + H 7 6 5 0.972351649656 115.29280546 298.56145326 + H 8 6 5 1.096994207013 119.79506820 180.38652567 + H 9 3 1 1.100245933226 120.38216264 0.06176947 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.347106226429 0.00000000 0.00000000 + C 1 2 0 2.791444256452 121.05206338 0.00000000 + C 3 1 2 2.653527077531 119.10213865 0.00000000 + C 4 3 1 2.648361293137 120.05881867 179.98227114 + C 5 4 3 2.659105720739 119.31807162 0.28909104 + O 6 5 4 2.603309765388 118.66541067 181.73564936 + C 6 5 4 2.644785274680 121.46378180 359.60445544 + C 3 1 2 2.645073307569 121.46247444 179.89618013 + H 1 2 3 2.108131142995 118.78152550 179.95773130 + H 4 3 1 2.073121379493 122.10144627 0.22849870 + H 5 4 3 2.071235095394 120.28809480 180.68703124 + H 7 6 5 1.837478323716 115.29280546 298.56145326 + H 8 6 5 2.073018621752 119.79506820 180.38652567 + H 9 3 1 2.079163493758 120.38216264 0.06176947 + + + + ************************************************************ + * 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 ... 2419 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6530 + la=0 lb=0: 714 shell pairs + la=1 lb=0: 870 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 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 = 6.66 + MB left = 4089.34 + MB needed = 0.37 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.338788080221 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 ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73613 +Total number of batches ... 1159 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9799588343191772 0.00e+00 3.32e-03 3.00e-02 3.46e-02 0.700 0.3 + 2 -419.9821687223868594 -2.21e-03 2.71e-03 2.24e-02 2.63e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -419.9837471770809998 -1.58e-03 1.94e-03 1.32e-02 1.89e-02 0.700 0.4 + 4 -419.9848283534745406 -1.08e-03 4.79e-03 3.93e-02 1.33e-02 0.000 0.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9873799563671355 -2.55e-03 2.49e-04 1.88e-03 1.24e-03 0.7 + *** Restarting incremental Fock matrix formation *** + 6 -419.9873826547689077 -2.70e-06 4.20e-04 4.46e-03 5.31e-04 0.2 + 7 -419.9873473033322853 3.54e-05 3.42e-04 3.79e-03 1.68e-03 0.2 + 8 -419.9873874426685916 -4.01e-05 1.82e-04 1.82e-03 1.76e-04 1.0 + 9 -419.9873836402059624 3.80e-06 1.22e-04 1.11e-03 3.84e-04 0.8 + 10 -419.9873883414784359 -4.70e-06 4.97e-05 3.06e-04 5.82e-05 1.1 + 11 -419.9873880187122950 3.23e-07 3.42e-05 2.16e-04 1.07e-04 0.6 + 12 -419.9873884329557541 -4.14e-07 7.44e-06 6.23e-05 7.28e-06 0.4 + 13 -419.9873884262794945 6.68e-09 5.02e-06 4.48e-05 1.40e-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 : -419.98738843399815 Eh -11428.43785 eV + +Components: +Nuclear Repulsion : 396.33878808022087 Eh 10784.92672 eV +Electronic Energy : -816.32617651421901 Eh -22213.36457 eV +One Electron Energy: -1356.11537327542169 Eh -36901.77536 eV +Two Electron Energy: 539.78919676120267 Eh 14688.41079 eV + +Virial components: +Potential Energy : -836.04156527283226 Eh -22749.84757 eV +Kinetic Energy : 416.05417683883411 Eh 11321.40972 eV +Virial Ratio : 2.00945360439606 + +DFT components: +N(Alpha) : 32.000014148902 electrons +N(Beta) : 32.000014148902 electrons +N(Total) : 64.000028297803 electrons +E(X) : -54.617608791668 Eh +E(C) : -2.144833544007 Eh +E(XC) : -56.762442335675 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6763e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4805e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0201e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2419e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3952e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4699e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 7 sec +Finished LeanSCF after 7.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015294148 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.002682582115 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000385355 0.000034168 -0.000005434 + 2 O : -0.000330997 -0.000098724 0.000000740 + 3 C : -0.000210738 0.000016920 -0.000003994 + 4 C : -0.000069906 -0.000261545 0.000007913 + 5 C : 0.000193155 -0.000263147 0.000008706 + 6 C : 0.000268550 -0.000003882 0.000002608 + 7 O : 0.000382370 -0.000024303 0.000015641 + 8 C : 0.000181168 0.000268360 -0.000013731 + 9 C : -0.000041430 0.000316350 -0.000015290 + 10 H : -0.000111009 0.000012080 -0.000001734 + 11 H : -0.000044199 -0.000112589 0.000003757 + 12 H : 0.000053324 -0.000110703 0.000001895 + 13 H : 0.000079423 -0.000005725 0.000010565 + 14 H : 0.000058958 0.000103917 -0.000005558 + 15 H : -0.000023314 0.000128823 -0.000006082 + +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 ... 0.0010000454 +RMS gradient ... 0.0001490780 +MAX gradient ... 0.0003853551 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.013556350 0.039359661 -0.001400247 + 2 O : -0.008150917 -0.022078232 0.000766038 + 3 C : 0.008819940 -0.004386904 0.000274042 + 4 C : -0.016854852 0.009378623 -0.000836169 + 5 C : 0.015648476 -0.004055557 -0.001454611 + 6 C : -0.022070372 0.013614060 -0.007244563 + 7 O : -0.001279503 -0.016200822 0.007312318 + 8 C : 0.005585129 0.000976925 0.002268070 + 9 C : -0.006659386 -0.011372102 0.001177612 + 10 H : -0.003275283 -0.009383112 0.000340045 + 11 H : 0.007174307 -0.002181220 0.000301511 + 12 H : -0.002923831 0.001225648 0.000108931 + 13 H : 0.008248778 0.005867124 -0.001278033 + 14 H : -0.001070374 -0.000610086 -0.000280441 + 15 H : 0.003251538 -0.000154004 -0.000054503 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000156136 0.0000171197 0.0001260025 + +Norm of the Cartesian gradient ... 0.0675211029 +RMS gradient ... 0.0100654517 +MAX gradient ... 0.0393596607 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.960 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.061 sec ( 6.3%) +RI-J Coulomb gradient .... 0.299 sec ( 31.1%) +XC gradient .... 0.558 sec ( 58.1%) + +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 .... -420.002682582 Eh +Current gradient norm .... 0.067521103 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 .... 0.957558631 +Lowest eigenvalues of augmented Hessian: + -0.007804886 0.016051864 0.016053156 0.023670088 0.025727066 +Length of the computed step .... 0.301014009 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015052 + iter: 5 x= -0.006760 g= 8.379871 f(x)= 0.031978 + iter: 10 x= -0.007929 g= 4.876503 f(x)= -0.000000 +The output lambda is .... -0.007929 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0366508333 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0444536103 RMS(Int)= 1.7161110351 + Iter 5: RMS(Cart)= 0.0000043885 RMS(Int)= 0.0000035159 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004253644 +Previously predicted energy change .... -0.014048757 +Actually observed energy change .... -0.017413974 +Ratio of predicted to observed change .... 1.239538407 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0174139737 0.0000050000 NO + RMS gradient 0.0052691391 0.0001000000 NO + MAX gradient 0.0230291121 0.0003000000 NO + RMS step 0.0366508333 0.0020000000 NO + MAX step 0.1887480064 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0246 Max(Angles) 4.17 + Max(Dihed) 10.81 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(O 1,C 0) 1.2420 0.023029 -0.0246 1.2175 + 2. B(C 2,C 0) 1.4772 -0.001961 0.0050 1.4822 + 3. B(C 3,C 2) 1.4042 -0.006421 0.0103 1.4145 + 4. B(C 4,C 3) 1.4015 0.002736 -0.0032 1.3982 + 5. B(C 5,C 4) 1.4071 -0.006066 0.0095 1.4166 + 6. B(O 6,C 5) 1.3776 0.007392 -0.0116 1.3661 + 7. B(C 7,C 5) 1.3996 -0.006064 0.0088 1.4084 + 8. B(C 8,C 7) 1.4004 -0.000551 0.0019 1.4023 + 9. B(C 8,C 2) 1.3997 -0.008004 0.0125 1.4122 + 10. B(H 9,C 0) 1.1156 -0.006630 0.0167 1.1323 + 11. B(H 10,C 3) 1.0970 -0.001693 0.0049 1.1020 + 12. B(H 11,C 4) 1.0961 -0.002454 0.0075 1.1035 + 13. B(H 12,O 6) 0.9724 -0.000137 -0.0039 0.9685 + 14. B(H 13,C 7) 1.0970 -0.001087 0.0038 1.1008 + 15. B(H 14,C 8) 1.1002 -0.001608 0.0058 1.1060 + 16. A(O 1,C 0,C 2) 121.05 -0.012876 3.03 124.09 + 17. A(O 1,C 0,H 9) 118.78 -0.001371 0.42 119.20 + 18. A(C 2,C 0,H 9) 120.17 0.014247 -3.45 116.72 + 19. A(C 3,C 2,C 8) 119.44 0.000935 -0.21 119.23 + 20. A(C 0,C 2,C 8) 121.46 0.001992 -0.48 120.98 + 21. A(C 0,C 2,C 3) 119.10 -0.002927 0.69 119.79 + 22. A(C 4,C 3,H 10) 117.84 -0.007300 1.84 119.68 + 23. A(C 2,C 3,C 4) 120.06 -0.000551 0.09 120.15 + 24. A(C 2,C 3,H 10) 122.10 0.007852 -1.93 120.17 + 25. A(C 3,C 4,C 5) 119.32 -0.003241 0.68 120.00 + 26. A(C 5,C 4,H 11) 120.39 0.003695 -0.85 119.54 + 27. A(C 3,C 4,H 11) 120.29 -0.000453 0.17 120.45 + 28. A(O 6,C 5,C 7) 119.84 0.005198 -1.16 118.67 + 29. A(C 4,C 5,C 7) 121.46 0.004822 -1.04 120.42 + 30. A(C 4,C 5,O 6) 118.67 -0.010000 2.19 120.85 + 31. A(C 5,O 6,H 12) 115.29 0.016302 -4.17 111.12 + 32. A(C 5,C 7,C 8) 118.11 -0.004187 0.91 119.02 + 33. A(C 8,C 7,H 13) 122.10 0.001503 -0.32 121.78 + 34. A(C 5,C 7,H 13) 119.80 0.002685 -0.60 119.20 + 35. A(C 7,C 8,H 14) 118.00 -0.004054 0.93 118.93 + 36. A(C 2,C 8,C 7) 121.61 0.002223 -0.43 121.18 + 37. A(C 2,C 8,H 14) 120.38 0.001832 -0.50 119.88 + 38. D(C 3,C 2,C 0,H 9) -179.95 0.000011 -0.06 -180.01 + 39. D(C 8,C 2,C 0,O 1) 179.90 -0.000061 0.26 180.16 + 40. D(C 3,C 2,C 0,O 1) 0.01 -0.000086 0.29 0.29 + 41. D(C 8,C 2,C 0,H 9) -0.06 0.000035 -0.09 -0.15 + 42. D(C 4,C 3,C 2,C 8) 0.09 0.000047 -0.13 -0.04 + 43. D(H 10,C 3,C 2,C 0) 0.23 -0.000129 0.25 0.48 + 44. D(C 4,C 3,C 2,C 0) 179.98 0.000072 -0.15 179.83 + 45. D(H 10,C 3,C 2,C 8) -179.66 -0.000154 0.27 -179.39 + 46. D(H 11,C 4,C 3,H 10) 0.45 -0.000121 0.15 0.60 + 47. D(C 5,C 4,C 3,H 10) -179.95 0.000047 -0.08 -180.03 + 48. D(H 11,C 4,C 3,C 2) -179.31 -0.000350 0.52 -178.79 + 49. D(C 5,C 4,C 3,C 2) 0.29 -0.000182 0.30 0.59 + 50. D(C 7,C 5,C 4,C 3) -0.40 0.000130 -0.20 -0.60 + 51. D(O 6,C 5,C 4,C 3) -178.26 -0.000603 0.73 -177.54 + 52. D(O 6,C 5,C 4,H 11) 1.34 -0.000453 0.50 1.84 + 53. D(C 7,C 5,C 4,H 11) 179.21 0.000281 -0.43 178.78 + 54. D(H 12,O 6,C 5,C 7) 120.66 -0.004540 10.81 131.47 + 55. D(H 12,O 6,C 5,C 4) -61.44 -0.003820 9.91 -51.53 + 56. D(H 13,C 7,C 5,O 6) -1.77 0.000444 -0.92 -2.69 + 57. D(H 13,C 7,C 5,C 4) -179.61 0.000020 0.01 -179.61 + 58. D(C 8,C 7,C 5,O 6) 177.96 0.000474 -0.99 176.97 + 59. D(C 8,C 7,C 5,C 4) 0.11 0.000050 -0.07 0.05 + 60. D(H 14,C 8,C 7,H 13) -0.33 0.000054 -0.08 -0.41 + 61. D(H 14,C 8,C 7,C 5) 179.95 0.000020 -0.01 179.95 + 62. D(C 2,C 8,C 7,H 13) 180.00 -0.000124 0.17 180.17 + 63. D(C 2,C 8,C 7,C 5) 0.28 -0.000158 0.24 0.52 + 64. D(H 14,C 8,C 2,C 3) 179.95 -0.000049 0.11 180.06 + 65. D(H 14,C 8,C 2,C 0) 0.06 -0.000069 0.13 0.20 + 66. D(C 7,C 8,C 2,C 3) -0.38 0.000114 -0.15 -0.53 + 67. D(C 7,C 8,C 2,C 0) 179.73 0.000094 -0.12 179.60 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.953 %) +Internal coordinates : 0.000 s ( 1.003 %) +B/P matrices and projection : 0.001 s (25.627 %) +Hessian update/contruction : 0.000 s (10.532 %) +Making the step : 0.001 s (40.221 %) +Converting the step to Cartesian: 0.000 s ( 3.761 %) +Storing new data : 0.000 s ( 1.655 %) +Checking convergence : 0.000 s ( 1.805 %) +Final printing : 0.000 s (14.393 %) +Total time : 0.002 s + +Time for energy+gradient : 11.867 s +Time for complete geometry iter : 12.505 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.632005 0.093027 -0.087396 + O -3.334176 -0.900764 -0.047443 + C -1.150350 0.064839 -0.060396 + C -0.472107 -1.174449 0.009875 + C 0.925483 -1.209648 0.032178 + C 1.665171 -0.001991 -0.002901 + O 3.030811 -0.017834 -0.032892 + C 1.002177 1.238627 -0.073019 + C -0.399528 1.260007 -0.106718 + H -3.120842 1.112824 -0.143758 + H -1.042217 -2.117109 0.036718 + H 1.460187 -2.174370 0.066549 + H 3.389019 -0.572597 0.675569 + H 1.597041 2.164320 -0.105561 + H -0.918665 2.235117 -0.160804 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.973769 0.175795 -0.165154 + 1 O 8.0000 0 15.999 -6.300679 -1.702196 -0.089655 + 2 C 6.0000 0 12.011 -2.173847 0.122529 -0.114131 + 3 C 6.0000 0 12.011 -0.892153 -2.219387 0.018661 + 4 C 6.0000 0 12.011 1.748909 -2.285903 0.060807 + 5 C 6.0000 0 12.011 3.146717 -0.003762 -0.005482 + 6 O 8.0000 0 15.999 5.727404 -0.033702 -0.062156 + 7 C 6.0000 0 12.011 1.893840 2.340666 -0.137985 + 8 C 6.0000 0 12.011 -0.754998 2.381068 -0.201668 + 9 H 1.0000 0 1.008 -5.897537 2.102932 -0.271664 + 10 H 1.0000 0 1.008 -1.969504 -4.000756 0.069387 + 11 H 1.0000 0 1.008 2.759354 -4.108963 0.125760 + 12 H 1.0000 0 1.008 6.404318 -1.082051 1.276640 + 13 H 1.0000 0 1.008 3.017970 4.089973 -0.199482 + 14 H 1.0000 0 1.008 -1.736026 4.223759 -0.303876 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.217480752397 0.00000000 0.00000000 + C 1 2 0 1.482168874852 124.08480185 0.00000000 + C 3 1 2 1.414491855589 119.79490067 0.29447493 + C 4 3 1 1.398210793251 120.14112052 179.83096610 + C 5 4 3 1.416617565684 120.00418272 0.59534587 + O 6 5 4 1.366061636747 120.84028586 182.49365085 + C 6 5 4 1.408407020956 120.42218156 359.39919006 + C 8 6 5 1.402272699430 119.02403196 0.03779782 + H 1 2 3 1.132309282875 119.19632545 180.31647518 + H 4 3 1 1.101976809954 120.17298458 0.46814128 + H 5 4 3 1.103529824244 120.45287974 181.22896936 + H 7 6 5 0.968498967710 111.12037410 308.44881337 + H 8 6 5 1.100831850864 119.19724535 180.37646986 + H 9 8 6 1.106014660855 118.93412803 179.94206426 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.300705195351 0.00000000 0.00000000 + C 1 2 0 2.800893257693 124.08480185 0.00000000 + C 3 1 2 2.673002225726 119.79490067 0.29447493 + C 4 3 1 2.642235476736 120.14112052 179.83096610 + C 5 4 3 2.677019235645 120.00418272 0.59534587 + O 6 5 4 2.581482375508 120.84028586 182.49365085 + C 6 5 4 2.661503554699 120.42218156 359.39919006 + C 8 6 5 2.649911366996 119.02403196 0.03779782 + H 1 2 3 2.139754443531 119.19632545 180.31647518 + H 4 3 1 2.082434376745 120.17298458 0.46814128 + H 5 4 3 2.085369148435 120.45287974 181.22896936 + H 7 6 5 1.830197809957 111.12037410 308.44881337 + H 8 6 5 2.080270717630 119.19724535 180.37646986 + H 9 8 6 2.090064809118 118.93412803 179.94206426 + + + + ************************************************************ + * 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 ... 2416 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6521 + la=0 lb=0: 714 shell pairs + la=1 lb=0: 869 shell pairs + la=1 lb=1: 279 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 395.309129047163 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.884e-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 ... 0.002 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73622 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9860845054639071 0.00e+00 1.85e-03 1.97e-02 3.67e-02 0.700 0.3 + 2 -419.9880237132190928 -1.94e-03 1.60e-03 1.74e-02 2.75e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -419.9894509606206725 -1.43e-03 1.18e-03 1.25e-02 1.96e-02 0.700 0.3 + 4 -419.9904378513912775 -9.87e-04 2.88e-03 2.97e-02 1.39e-02 0.000 0.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9927527317907447 -2.31e-03 1.91e-04 1.87e-03 1.56e-03 0.8 + *** Restarting incremental Fock matrix formation *** + 6 -419.9927531749097511 -4.43e-07 4.39e-04 5.05e-03 6.15e-04 0.1 + 7 -419.9927166841102348 3.65e-05 3.53e-04 4.44e-03 1.93e-03 0.1 + 8 -419.9927580991285936 -4.14e-05 1.07e-04 9.89e-04 9.88e-05 0.7 + 9 -419.9927568212020219 1.28e-06 6.96e-05 5.21e-04 2.18e-04 0.2 + 10 -419.9927584730234571 -1.65e-06 3.29e-05 2.07e-04 4.65e-05 0.1 + 11 -419.9927583275437541 1.45e-07 2.27e-05 1.50e-04 7.97e-05 0.1 + 12 -419.9927585150023219 -1.87e-07 4.66e-06 3.45e-05 1.03e-05 0.1 + 13 -419.9927585096360758 5.37e-09 3.38e-06 2.39e-05 2.50e-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 : -419.99275851664930 Eh -11428.58398 eV + +Components: +Nuclear Repulsion : 395.30912904716325 Eh 10756.90827 eV +Electronic Energy : -815.30188756381256 Eh -22185.49225 eV +One Electron Energy: -1353.94636335701739 Eh -36842.75360 eV +Two Electron Energy: 538.64447579320483 Eh 14657.26135 eV + +Virial components: +Potential Energy : -836.00683704053290 Eh -22748.90257 eV +Kinetic Energy : 416.01407852388360 Eh 11320.31859 eV +Virial Ratio : 2.00956381093371 + +DFT components: +N(Alpha) : 32.000006360322 electrons +N(Beta) : 32.000006360322 electrons +N(Total) : 64.000012720644 electrons +E(X) : -54.605099224219 Eh +E(C) : -2.144053733120 Eh +E(XC) : -56.749152957339 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.3662e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3894e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3768e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5619e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4994e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8012e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 4 sec +Finished LeanSCF after 4.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015244351 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.008002867414 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000382372 0.000031607 -0.000007750 + 2 O : -0.000334219 -0.000091603 -0.000000484 + 3 C : -0.000212707 0.000013620 -0.000004825 + 4 C : -0.000062382 -0.000270234 0.000009769 + 5 C : 0.000192409 -0.000264558 0.000011921 + 6 C : 0.000271274 -0.000002646 0.000004579 + 7 O : 0.000380905 -0.000017883 0.000016276 + 8 C : 0.000180942 0.000268306 -0.000012426 + 9 C : -0.000046767 0.000317294 -0.000016602 + 10 H : -0.000110639 0.000011850 -0.000002395 + 11 H : -0.000041515 -0.000113093 0.000004031 + 12 H : 0.000052413 -0.000110192 0.000002543 + 13 H : 0.000078396 -0.000003265 0.000007220 + 14 H : 0.000058554 0.000102838 -0.000005069 + 15 H : -0.000024292 0.000127960 -0.000006786 + +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 ... 0.0010016764 +RMS gradient ... 0.0001493211 +MAX gradient ... 0.0003823725 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000188123 -0.001489572 -0.000457352 + 2 O : 0.003619616 0.006841149 -0.000108014 + 3 C : 0.000126331 -0.002165697 0.000289309 + 4 C : -0.005987929 0.000789525 -0.000332598 + 5 C : 0.003605045 -0.001834362 -0.002194942 + 6 C : -0.002672795 0.005818461 -0.000260021 + 7 O : -0.000448757 -0.012465563 0.001789046 + 8 C : 0.004374540 0.001692258 0.002279156 + 9 C : -0.001637966 -0.002523559 0.000138762 + 10 H : -0.004771820 -0.002567181 0.000258561 + 11 H : 0.002572477 -0.002845185 0.000182458 + 12 H : 0.000024417 -0.001776365 0.000111374 + 13 H : 0.000785607 0.008535345 -0.001349084 + 14 H : 0.000194769 0.001233720 -0.000190186 + 15 H : 0.000404587 0.002757026 -0.000156470 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000131269 -0.0000172573 0.0001036498 + +Norm of the Cartesian gradient ... 0.0222053315 +RMS gradient ... 0.0033101754 +MAX gradient ... 0.0124655634 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.025 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.046 sec ( 4.5%) +RI-J Coulomb gradient .... 0.297 sec ( 28.9%) +XC gradient .... 0.610 sec ( 59.5%) + +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 .... -420.008002867 Eh +Current gradient norm .... 0.022205332 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 .... 0.911457793 +Lowest eigenvalues of augmented Hessian: + -0.004394044 0.016051258 0.016080955 0.017721853 0.025726944 +Length of the computed step .... 0.451357815 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013004 + iter: 5 x= 0.006727 g= 1107.102122 f(x)= 2.553947 + iter: 10 x= -0.004447 g= 22.380407 f(x)= 0.004150 +The output lambda is .... -0.004450 (13 iterations) +The final length of the internal step .... 0.439528298 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0536969280 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0653079548 RMS(Int)= 1.0847469590 + Iter 5: RMS(Cart)= 0.0000702753 RMS(Int)= 0.0000543730 + Iter 10: RMS(Cart)= 0.0000001479 RMS(Int)= 0.0000001236 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002571950 +Previously predicted energy change .... -0.004253644 +Actually observed energy change .... -0.005320285 +Ratio of predicted to observed change .... 1.250759365 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0053202853 0.0000050000 NO + RMS gradient 0.0022914681 0.0001000000 NO + MAX gradient 0.0076766808 0.0003000000 NO + RMS step 0.0536969280 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0100 Max(Angles) 3.12 + Max(Dihed) 17.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(O 1,C 0) 1.2175 -0.007677 -0.0056 1.2119 + 2. B(C 2,C 0) 1.4822 0.001398 0.0016 1.4838 + 3. B(C 3,C 2) 1.4145 0.002216 0.0038 1.4182 + 4. B(C 4,C 3) 1.3982 0.002769 -0.0043 1.3940 + 5. B(C 5,C 4) 1.4166 0.001847 0.0035 1.4201 + 6. B(O 6,C 5) 1.3661 0.000372 -0.0060 1.3600 + 7. B(C 7,C 5) 1.4084 -0.000006 0.0048 1.4132 + 8. B(C 8,C 7) 1.4023 0.003084 -0.0020 1.4003 + 9. B(C 8,C 2) 1.4122 0.002924 0.0043 1.4165 + 10. B(H 9,C 0) 1.1323 -0.000263 0.0100 1.1424 + 11. B(H 10,C 3) 1.1020 0.001108 0.0012 1.1031 + 12. B(H 11,C 4) 1.1035 0.001568 0.0026 1.1062 + 13. B(H 12,O 6) 0.9685 -0.005585 0.0040 0.9725 + 14. B(H 13,C 7) 1.1008 0.001148 0.0009 1.1017 + 15. B(H 14,C 8) 1.1060 0.002248 0.0005 1.1065 + 16. A(O 1,C 0,C 2) 124.08 -0.002349 2.01 126.10 + 17. A(O 1,C 0,H 9) 119.20 -0.004617 1.09 120.29 + 18. A(C 2,C 0,H 9) 116.72 0.006964 -3.10 113.62 + 19. A(C 3,C 2,C 8) 119.22 -0.000283 -0.10 119.12 + 20. A(C 0,C 2,C 8) 120.98 0.000912 -0.42 120.57 + 21. A(C 0,C 2,C 3) 119.79 -0.000630 0.52 120.32 + 22. A(C 4,C 3,H 10) 119.68 -0.003456 1.61 121.29 + 23. A(C 2,C 3,C 4) 120.14 -0.000741 0.16 120.30 + 24. A(C 2,C 3,H 10) 120.17 0.004198 -1.77 118.40 + 25. A(C 3,C 4,C 5) 120.00 -0.000142 0.37 120.37 + 26. A(C 5,C 4,H 11) 119.54 0.000949 -0.60 118.94 + 27. A(C 3,C 4,H 11) 120.45 -0.000807 0.23 120.68 + 28. A(O 6,C 5,C 7) 118.67 0.000972 -0.79 117.88 + 29. A(C 4,C 5,C 7) 120.42 0.001939 -0.81 119.62 + 30. A(C 4,C 5,O 6) 120.84 -0.002917 1.57 122.41 + 31. A(C 5,O 6,H 12) 111.12 0.005353 -3.12 108.00 + 32. A(C 5,C 7,C 8) 119.02 -0.001827 0.77 119.79 + 33. A(C 8,C 7,H 13) 121.78 0.000385 -0.21 121.57 + 34. A(C 5,C 7,H 13) 119.20 0.001442 -0.56 118.64 + 35. A(C 7,C 8,H 14) 118.93 -0.002256 0.89 119.82 + 36. A(C 2,C 8,C 7) 121.18 0.001055 -0.39 120.79 + 37. A(C 2,C 8,H 14) 119.88 0.001202 -0.50 119.39 + 38. D(C 3,C 2,C 0,H 9) 179.99 -0.000191 0.78 180.76 + 39. D(C 8,C 2,C 0,O 1) -179.84 0.000159 -0.63 -180.47 + 40. D(C 3,C 2,C 0,O 1) 0.29 0.000178 -0.67 -0.37 + 41. D(C 8,C 2,C 0,H 9) -0.15 -0.000210 0.81 0.66 + 42. D(C 4,C 3,C 2,C 8) -0.03 0.000043 -0.13 -0.16 + 43. D(H 10,C 3,C 2,C 0) 0.47 -0.000001 0.11 0.58 + 44. D(C 4,C 3,C 2,C 0) 179.83 0.000026 -0.09 179.74 + 45. D(H 10,C 3,C 2,C 8) -179.40 0.000016 0.07 -179.32 + 46. D(H 11,C 4,C 3,H 10) 0.59 0.000022 0.03 0.62 + 47. D(C 5,C 4,C 3,H 10) 179.96 0.000019 -0.01 179.95 + 48. D(H 11,C 4,C 3,C 2) -178.77 -0.000055 0.24 -178.53 + 49. D(C 5,C 4,C 3,C 2) 0.60 -0.000057 0.20 0.80 + 50. D(C 7,C 5,C 4,C 3) -0.60 -0.000004 -0.06 -0.66 + 51. D(O 6,C 5,C 4,C 3) -177.51 0.000102 -0.03 -177.54 + 52. D(O 6,C 5,C 4,H 11) 1.87 0.000088 -0.06 1.80 + 53. D(C 7,C 5,C 4,H 11) 178.77 -0.000018 -0.10 178.67 + 54. D(H 12,O 6,C 5,C 7) 131.49 -0.005051 17.19 148.68 + 55. D(H 12,O 6,C 5,C 4) -51.55 -0.005123 17.19 -34.36 + 56. D(H 13,C 7,C 5,O 6) -2.65 -0.000085 -0.21 -2.86 + 57. D(H 13,C 7,C 5,C 4) -179.62 0.000139 -0.28 -179.90 + 58. D(C 8,C 7,C 5,O 6) 177.01 -0.000163 -0.08 176.93 + 59. D(C 8,C 7,C 5,C 4) 0.04 0.000061 -0.14 -0.11 + 60. D(H 14,C 8,C 7,H 13) -0.41 -0.000051 0.09 -0.31 + 61. D(H 14,C 8,C 7,C 5) 179.94 0.000026 -0.04 179.90 + 62. D(C 2,C 8,C 7,H 13) -179.82 -0.000138 0.35 -179.47 + 63. D(C 2,C 8,C 7,C 5) 0.53 -0.000062 0.21 0.74 + 64. D(H 14,C 8,C 2,C 3) -179.94 -0.000059 0.18 -179.77 + 65. D(H 14,C 8,C 2,C 0) 0.19 -0.000040 0.14 0.33 + 66. D(C 7,C 8,C 2,C 3) -0.54 0.000009 -0.08 -0.62 + 67. D(C 7,C 8,C 2,C 0) 179.60 0.000029 -0.12 179.48 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.953 %) +Internal coordinates : 0.000 s ( 0.953 %) +B/P matrices and projection : 0.001 s (29.789 %) +Hessian update/contruction : 0.000 s ( 9.178 %) +Making the step : 0.001 s (40.973 %) +Converting the step to Cartesian: 0.000 s ( 2.909 %) +Storing new data : 0.000 s ( 1.354 %) +Checking convergence : 0.000 s ( 1.204 %) +Final printing : 0.000 s (12.638 %) +Total time : 0.002 s + +Time for energy+gradient : 8.676 s +Time for complete geometry iter : 9.190 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.632618 0.076005 -0.095525 + O -3.361384 -0.891881 -0.067131 + C -1.149486 0.054901 -0.056171 + C -0.453090 -1.177588 0.029955 + C 0.940361 -1.197299 0.061462 + C 1.676681 0.016492 0.024695 + O 3.036264 0.044216 0.004274 + C 0.989118 1.248359 -0.058423 + C -0.410298 1.262230 -0.106068 + H -3.073257 1.126646 -0.178954 + H -1.040134 -2.111179 0.056838 + H 1.490533 -2.155999 0.104238 + H 3.360026 -0.701509 0.537878 + H 1.576478 2.180005 -0.087629 + H -0.949195 2.226603 -0.169438 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.974927 0.143628 -0.180516 + 1 O 8.0000 0 15.999 -6.352094 -1.685411 -0.126859 + 2 C 6.0000 0 12.011 -2.172214 0.103747 -0.106148 + 3 C 6.0000 0 12.011 -0.856216 -2.225319 0.056606 + 4 C 6.0000 0 12.011 1.777025 -2.262567 0.116146 + 5 C 6.0000 0 12.011 3.168467 0.031165 0.046666 + 6 O 8.0000 0 15.999 5.737708 0.083557 0.008077 + 7 C 6.0000 0 12.011 1.869162 2.359057 -0.110404 + 8 C 6.0000 0 12.011 -0.775351 2.385268 -0.200439 + 9 H 1.0000 0 1.008 -5.807615 2.129053 -0.338175 + 10 H 1.0000 0 1.008 -1.965569 -3.989550 0.107408 + 11 H 1.0000 0 1.008 2.816699 -4.074247 0.196981 + 12 H 1.0000 0 1.008 6.349530 -1.325660 1.016442 + 13 H 1.0000 0 1.008 2.979111 4.119612 -0.165595 + 14 H 1.0000 0 1.008 -1.793718 4.207670 -0.320190 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.211902359973 0.00000000 0.00000000 + C 1 2 0 1.483804071774 126.09225113 0.00000000 + C 3 1 2 1.418243402991 120.31646657 359.62640794 + C 4 3 1 1.393946400795 120.29907381 179.74051110 + C 5 4 3 1.420143224210 120.37302686 0.79603220 + O 6 5 4 1.360019488479 122.42045920 182.44890332 + C 6 5 4 1.413204843073 119.62301758 359.33635899 + C 8 6 5 1.400295478547 119.79228932 359.89253243 + H 1 2 3 1.142353311960 120.28411332 178.79478121 + H 4 3 1 1.103147959656 118.40042902 0.56929050 + H 5 4 3 1.106175328738 120.68488275 181.46709679 + H 7 6 5 0.972450783038 107.99634623 325.62754481 + H 8 6 5 1.101729298108 118.63921945 180.10020565 + H 9 8 6 1.106544763494 119.82046323 179.89749547 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.290163561401 0.00000000 0.00000000 + C 1 2 0 2.803983332050 126.09225113 0.00000000 + C 3 1 2 2.680091622894 120.31646657 359.62640794 + C 4 3 1 2.634176942869 120.29907381 179.74051110 + C 5 4 3 2.683681764701 120.37302686 0.79603220 + O 6 5 4 2.570064370020 122.42045920 182.44890332 + C 6 5 4 2.670570124539 119.62301758 359.33635899 + C 8 6 5 2.646174961023 119.79228932 359.89253243 + H 1 2 3 2.158734907782 120.28411332 178.79478121 + H 4 3 1 2.084647528945 118.40042902 0.56929050 + H 5 4 3 2.090368427416 120.68488275 181.46709679 + H 7 6 5 1.837665658660 107.99634623 325.62754481 + H 8 6 5 2.081966647142 118.63921945 180.10020565 + H 9 8 6 2.091066557928 119.82046323 179.89749547 + + + + ************************************************************ + * 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 ... 2411 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6515 + la=0 lb=0: 714 shell pairs + la=1 lb=0: 865 shell pairs + la=1 lb=1: 279 shell pairs + la=2 lb=0: 314 shell pairs + la=2 lb=1: 198 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 = 6.65 + MB left = 4089.35 + 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= 394.904930050892 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.894e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73622 +Total number of batches ... 1159 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4908 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9842015800561512 0.00e+00 2.16e-03 2.71e-02 5.10e-02 0.700 0.1 + 2 -419.9876325350087427 -3.43e-03 1.92e-03 2.37e-02 3.70e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9901759888666675 -2.54e-03 1.42e-03 1.70e-02 2.68e-02 0.700 0.1 + 4 -419.9919409981730496 -1.77e-03 3.45e-03 4.02e-02 1.87e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9960575272573351 -4.12e-03 2.04e-04 1.53e-03 1.27e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9960581108796305 -5.84e-07 4.53e-04 5.40e-03 6.00e-04 0.1 + 7 -419.9960219072406744 3.62e-05 3.56e-04 4.58e-03 1.92e-03 0.1 + 8 -419.9960632404529406 -4.13e-05 8.27e-05 5.93e-04 7.14e-05 0.1 + 9 -419.9960623751208004 8.65e-07 5.35e-05 2.89e-04 1.45e-04 0.1 + 10 -419.9960634887802371 -1.11e-06 1.96e-05 1.40e-04 2.31e-05 0.1 + 11 -419.9960634408683973 4.79e-08 1.32e-05 1.03e-04 4.62e-05 0.1 + 12 -419.9960635029019613 -6.20e-08 5.64e-06 4.27e-05 6.24e-06 0.1 + 13 -419.9960634985816341 4.32e-09 3.71e-06 2.86e-05 1.50e-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 : -419.99606350208262 Eh -11428.67391 eV + +Components: +Nuclear Repulsion : 394.90493005089206 Eh 10745.90946 eV +Electronic Energy : -814.90099355297468 Eh -22174.58337 eV +One Electron Energy: -1353.03901106900548 Eh -36818.06329 eV +Two Electron Energy: 538.13801751603080 Eh 14643.47992 eV + +Virial components: +Potential Energy : -835.98729835832421 Eh -22748.37089 eV +Kinetic Energy : 415.99123485624159 Eh 11319.69698 eV +Virial Ratio : 2.00962719478266 + +DFT components: +N(Alpha) : 31.999994692749 electrons +N(Beta) : 31.999994692749 electrons +N(Total) : 63.999989385499 electrons +E(X) : -54.596663145491 Eh +E(C) : -2.143798092090 Eh +E(XC) : -56.740461237581 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.3203e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8593e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7080e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2678e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4953e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5966e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015234210 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.011297712347 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000380672 0.000028731 -0.000011129 + 2 O : -0.000335849 -0.000089916 -0.000004199 + 3 C : -0.000212697 0.000011365 -0.000006107 + 4 C : -0.000056393 -0.000273938 0.000012723 + 5 C : 0.000194277 -0.000263571 0.000016900 + 6 C : 0.000272814 -0.000000632 0.000007237 + 7 O : 0.000379746 -0.000015394 0.000016807 + 8 C : 0.000179415 0.000268489 -0.000010890 + 9 C : -0.000052297 0.000316315 -0.000018412 + 10 H : -0.000110807 0.000012122 -0.000003953 + 11 H : -0.000040583 -0.000113187 0.000004667 + 12 H : 0.000052484 -0.000109821 0.000004220 + 13 H : 0.000077891 -0.000000075 0.000004214 + 14 H : 0.000058519 0.000102376 -0.000004372 + 15 H : -0.000025848 0.000127136 -0.000007706 + +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 ... 0.0010017137 +RMS gradient ... 0.0001493267 +MAX gradient ... 0.0003806717 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005844543 -0.016479489 0.002980453 + 2 O : 0.005319528 0.012575794 -0.001318397 + 3 C : -0.002125087 0.000792867 -0.000683434 + 4 C : 0.001745271 -0.003483716 0.000256839 + 5 C : -0.004372223 0.000005435 -0.002286953 + 6 C : 0.006137504 -0.000569514 0.003861566 + 7 O : 0.001916883 -0.004000169 -0.005605729 + 8 C : 0.001511242 0.000337204 0.001923794 + 9 C : 0.000485435 0.002637726 -0.000838602 + 10 H : -0.002624805 0.002508681 -0.000963912 + 11 H : -0.000464403 -0.001560515 -0.000037138 + 12 H : 0.001466974 -0.001832941 0.000004982 + 13 H : -0.002710535 0.005208783 0.002810006 + 14 H : 0.000552658 0.001350182 0.000014375 + 15 H : -0.000993899 0.002509672 -0.000117850 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000782089 -0.0000136791 0.0000964982 + +Norm of the Cartesian gradient ... 0.0272045494 +RMS gradient ... 0.0040554148 +MAX gradient ... 0.0164794892 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.535 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.022 sec ( 4.2%) +RI-J Coulomb gradient .... 0.139 sec ( 26.0%) +XC gradient .... 0.337 sec ( 63.0%) + +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 .... -420.011297712 Eh +Current gradient norm .... 0.027204549 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 .... 0.870143977 +Lowest eigenvalues of augmented Hessian: + -0.003824585 0.009766870 0.016052442 0.017430351 0.025728301 +Length of the computed step .... 0.566340282 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.005479 + iter: 5 x= -0.000486 g= 586.842789 f(x)= 1.228279 + iter: 10 x= -0.006500 g= 31.089149 f(x)= 0.000132 +The output lambda is .... -0.006500 (12 iterations) +The final length of the internal step .... 0.437272513 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0534213399 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0637527133 RMS(Int)= 1.3242550379 + Iter 5: RMS(Cart)= 0.0000681824 RMS(Int)= 0.0000534339 + Iter 10: RMS(Cart)= 0.0000001409 RMS(Int)= 0.0000001190 +done +Storing new coordinates .... done +The predicted energy change is .... 0.041002401 +Previously predicted energy change .... -0.002571950 +Actually observed energy change .... -0.003294845 +Ratio of predicted to observed change .... 1.281068929 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0032948449 0.0000050000 NO + RMS gradient 0.0024875318 0.0001000000 NO + MAX gradient 0.0132746189 0.0003000000 NO + RMS step 0.0534213399 0.0020000000 NO + MAX step 0.3000000000 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0040 Max(Angles) 1.71 + Max(Dihed) 17.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(O 1,C 0) 1.2119 -0.013275 0.0038 1.2157 + 2. B(C 2,C 0) 1.4838 0.003110 -0.0022 1.4816 + 3. B(C 3,C 2) 1.4182 0.004779 -0.0011 1.4171 + 4. B(C 4,C 3) 1.3939 0.001050 -0.0030 1.3909 + 5. B(C 5,C 4) 1.4201 0.004319 -0.0010 1.4192 + 6. B(O 6,C 5) 1.3600 -0.000727 -0.0037 1.3563 + 7. B(C 7,C 5) 1.4132 0.002407 0.0012 1.4144 + 8. B(C 8,C 7) 1.4003 0.003463 -0.0039 1.3964 + 9. B(C 8,C 2) 1.4165 0.005593 -0.0011 1.4154 + 10. B(H 9,C 0) 1.1424 0.003392 0.0015 1.1438 + 11. B(H 10,C 3) 1.1031 0.001567 -0.0009 1.1022 + 12. B(H 11,C 4) 1.1062 0.002319 -0.0005 1.1056 + 13. B(H 12,O 6) 0.9725 -0.003354 0.0040 0.9764 + 14. B(H 13,C 7) 1.1017 0.001436 -0.0008 1.1009 + 15. B(H 14,C 8) 1.1065 0.002678 -0.0024 1.1042 + 16. A(O 1,C 0,C 2) 126.09 0.004085 0.63 126.72 + 17. A(O 1,C 0,H 9) 120.28 -0.003616 1.07 121.36 + 18. A(C 2,C 0,H 9) 113.61 -0.000492 -1.71 111.91 + 19. A(C 3,C 2,C 8) 119.12 -0.000628 -0.02 119.10 + 20. A(C 0,C 2,C 8) 120.57 0.000094 -0.26 120.30 + 21. A(C 0,C 2,C 3) 120.32 0.000534 0.28 120.60 + 22. A(C 4,C 3,H 10) 121.30 -0.000206 0.98 122.27 + 23. A(C 2,C 3,C 4) 120.30 -0.000487 0.16 120.46 + 24. A(C 2,C 3,H 10) 118.40 0.000692 -1.13 117.27 + 25. A(C 3,C 4,C 5) 120.37 0.001644 -0.00 120.37 + 26. A(C 5,C 4,H 11) 118.94 -0.001196 -0.16 118.78 + 27. A(C 3,C 4,H 11) 120.68 -0.000449 0.16 120.85 + 28. A(O 6,C 5,C 7) 117.89 -0.000750 -0.42 117.47 + 29. A(C 4,C 5,C 7) 119.62 -0.000881 -0.29 119.33 + 30. A(C 4,C 5,O 6) 122.42 0.001605 0.72 123.14 + 31. A(C 5,O 6,H 12) 108.00 -0.003111 -1.26 106.74 + 32. A(C 5,C 7,C 8) 119.79 0.000557 0.35 120.14 + 33. A(C 8,C 7,H 13) 121.57 -0.000537 -0.03 121.54 + 34. A(C 5,C 7,H 13) 118.64 -0.000020 -0.31 118.33 + 35. A(C 7,C 8,H 14) 119.82 -0.000272 0.55 120.37 + 36. A(C 2,C 8,C 7) 120.79 -0.000207 -0.20 120.59 + 37. A(C 2,C 8,H 14) 119.39 0.000478 -0.36 119.03 + 38. D(C 3,C 2,C 0,H 9) -179.24 0.000693 -2.31 -181.55 + 39. D(C 8,C 2,C 0,O 1) 179.53 -0.000759 2.57 182.10 + 40. D(C 3,C 2,C 0,O 1) -0.37 -0.000738 2.53 2.16 + 41. D(C 8,C 2,C 0,H 9) 0.66 0.000671 -2.27 -1.61 + 42. D(C 4,C 3,C 2,C 8) -0.16 0.000049 -0.12 -0.28 + 43. D(H 10,C 3,C 2,C 0) 0.57 0.000130 -0.19 0.38 + 44. D(C 4,C 3,C 2,C 0) 179.74 0.000029 -0.09 179.66 + 45. D(H 10,C 3,C 2,C 8) -179.33 0.000150 -0.23 -179.56 + 46. D(H 11,C 4,C 3,H 10) 0.61 0.000100 -0.12 0.49 + 47. D(C 5,C 4,C 3,H 10) 179.94 -0.000007 0.00 179.95 + 48. D(H 11,C 4,C 3,C 2) -178.53 0.000196 -0.19 -178.72 + 49. D(C 5,C 4,C 3,C 2) 0.80 0.000090 -0.06 0.73 + 50. D(C 7,C 5,C 4,C 3) -0.66 -0.000132 0.19 -0.47 + 51. D(O 6,C 5,C 4,C 3) -177.55 0.000483 -0.66 -178.21 + 52. D(O 6,C 5,C 4,H 11) 1.79 0.000383 -0.53 1.26 + 53. D(C 7,C 5,C 4,H 11) 178.68 -0.000233 0.33 179.00 + 54. D(H 12,O 6,C 5,C 7) 148.69 -0.004338 17.19 165.88 + 55. D(H 12,O 6,C 5,C 4) -34.37 -0.004949 17.19 -17.18 + 56. D(H 13,C 7,C 5,O 6) -2.87 -0.000383 0.56 -2.32 + 57. D(H 13,C 7,C 5,C 4) -179.90 0.000131 -0.37 -180.27 + 58. D(C 8,C 7,C 5,O 6) 176.92 -0.000490 0.79 177.71 + 59. D(C 8,C 7,C 5,C 4) -0.11 0.000024 -0.13 -0.24 + 60. D(H 14,C 8,C 7,H 13) -0.32 -0.000110 0.23 -0.08 + 61. D(H 14,C 8,C 7,C 5) 179.90 -0.000001 -0.01 179.89 + 62. D(C 2,C 8,C 7,H 13) -179.47 -0.000012 0.17 -179.30 + 63. D(C 2,C 8,C 7,C 5) 0.75 0.000097 -0.07 0.68 + 64. D(H 14,C 8,C 2,C 3) -179.77 -0.000030 0.12 -179.65 + 65. D(H 14,C 8,C 2,C 0) 0.33 -0.000010 0.08 0.41 + 66. D(C 7,C 8,C 2,C 3) -0.61 -0.000134 0.20 -0.42 + 67. D(C 7,C 8,C 2,C 0) 179.48 -0.000114 0.16 179.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.867 %) +Internal coordinates : 0.000 s ( 1.020 %) +B/P matrices and projection : 0.000 s (25.204 %) +Hessian update/contruction : 0.000 s ( 9.337 %) +Making the step : 0.001 s (44.694 %) +Converting the step to Cartesian: 0.000 s ( 3.469 %) +Storing new data : 0.000 s ( 1.173 %) +Checking convergence : 0.000 s ( 1.582 %) +Final printing : 0.000 s (12.551 %) +Total time : 0.002 s + +Time for energy+gradient : 4.935 s +Time for complete geometry iter : 5.485 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.626678 0.066981 -0.130750 + O -3.367024 -0.895196 -0.066500 + C -1.146584 0.050952 -0.065983 + C -0.442430 -1.174298 0.039743 + C 0.947428 -1.186427 0.093088 + C 1.677520 0.030059 0.058314 + O 3.032808 0.082284 0.070387 + C 0.978077 1.255224 -0.042736 + C -0.416618 1.262814 -0.110707 + H -3.039399 1.132345 -0.185483 + H -1.040421 -2.099859 0.064192 + H 1.504106 -2.139722 0.154430 + H 3.345154 -0.791330 0.374757 + H 1.560735 2.189021 -0.065204 + H -0.966675 2.217155 -0.187550 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.963702 0.126576 -0.247081 + 1 O 8.0000 0 15.999 -6.362753 -1.691676 -0.125667 + 2 C 6.0000 0 12.011 -2.166731 0.096285 -0.124689 + 3 C 6.0000 0 12.011 -0.836071 -2.219102 0.075103 + 4 C 6.0000 0 12.011 1.790380 -2.242023 0.175911 + 5 C 6.0000 0 12.011 3.170054 0.056804 0.110198 + 6 O 8.0000 0 15.999 5.731176 0.155494 0.133013 + 7 C 6.0000 0 12.011 1.848298 2.372029 -0.080760 + 8 C 6.0000 0 12.011 -0.787293 2.386373 -0.209206 + 9 H 1.0000 0 1.008 -5.743633 2.139822 -0.350512 + 10 H 1.0000 0 1.008 -1.966110 -3.968159 0.121305 + 11 H 1.0000 0 1.008 2.842348 -4.043488 0.291831 + 12 H 1.0000 0 1.008 6.321425 -1.495398 0.708188 + 13 H 1.0000 0 1.008 2.949361 4.136650 -0.123218 + 14 H 1.0000 0 1.008 -1.826752 4.189815 -0.354417 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.215740574360 0.00000000 0.00000000 + C 1 2 0 1.481596787923 126.68938009 0.00000000 + C 3 1 2 1.417127148876 120.59725973 2.16639681 + C 4 3 1 1.390934362901 120.45789164 179.65245689 + C 5 4 3 1.419183830632 120.37335875 0.75340237 + O 6 5 4 1.356346990647 123.14977323 181.84602260 + C 6 5 4 1.414376188213 119.33059068 359.46193985 + C 8 6 5 1.396370765228 120.14016147 359.84104891 + H 1 2 3 1.143824676803 121.32839636 184.02647457 + H 4 3 1 1.102204241885 117.26517864 0.39223821 + H 5 4 3 1.105632241671 120.84712059 181.27920285 + H 7 6 5 0.976423434839 106.73604864 343.17548136 + H 8 6 5 1.100896101373 118.32491702 179.81115820 + H 9 8 6 1.104189292561 120.37406297 179.87261286 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.297416735436 0.00000000 0.00000000 + C 1 2 0 2.799812170073 126.68938009 0.00000000 + C 3 1 2 2.677982208320 120.59725973 2.16639681 + C 4 3 1 2.628485016143 120.45789164 179.65245689 + C 5 4 3 2.681868773584 120.37335875 0.75340237 + O 6 5 4 2.563124354890 123.14977323 181.84602260 + C 6 5 4 2.672783646062 119.33059068 359.46193985 + C 8 6 5 2.638758327694 120.14016147 359.84104891 + H 1 2 3 2.161515384378 121.32839636 184.02647457 + H 4 3 1 2.082864160809 117.26517864 0.39223821 + H 5 4 3 2.089342141591 120.84712059 181.27920285 + H 7 6 5 1.845172882588 106.73604864 343.17548136 + H 8 6 5 2.080392133496 118.32491702 179.81115820 + H 9 8 6 2.086615362949 120.37406297 179.87261286 + + + + ************************************************************ + * 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 ... 2412 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6516 + la=0 lb=0: 714 shell pairs + la=1 lb=0: 865 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 314 shell pairs + la=2 lb=1: 198 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 = 6.65 + MB left = 4089.35 + 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= 395.183456517414 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.858e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73598 +Total number of batches ... 1158 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4907 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9863121686989871 0.00e+00 2.06e-03 3.23e-02 6.51e-02 0.700 0.1 + 2 -419.9896881012373342 -3.38e-03 1.80e-03 2.88e-02 4.71e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9921946723122801 -2.51e-03 1.34e-03 2.10e-02 3.36e-02 0.700 0.1 + 4 -419.9939374010505162 -1.74e-03 3.22e-03 5.00e-02 2.36e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9979956909332941 -4.06e-03 1.34e-04 1.09e-03 7.34e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9979977693567434 -2.08e-06 1.64e-04 1.38e-03 1.79e-04 0.1 + 7 -419.9979944024998986 3.37e-06 1.10e-04 9.95e-04 4.21e-04 0.1 + 8 -419.9979992525460375 -4.85e-06 6.63e-05 7.69e-04 6.42e-05 0.1 + 9 -419.9979985944872851 6.58e-07 4.81e-05 5.58e-04 1.71e-04 0.1 + 10 -419.9979993613840179 -7.67e-07 1.36e-05 1.17e-04 1.40e-05 0.1 + 11 -419.9979993412824797 2.01e-08 8.44e-06 8.86e-05 2.84e-05 0.1 + 12 -419.9979993717555544 -3.05e-08 2.95e-06 1.50e-05 3.88e-06 0.1 + 13 -419.9979993717913658 -3.58e-11 1.80e-06 1.20e-05 8.35e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99799937244268 Eh -11428.72659 eV + +Components: +Nuclear Repulsion : 395.18345651741402 Eh 10753.48855 eV +Electronic Energy : -815.18145588985669 Eh -22182.21514 eV +One Electron Energy: -1353.53942043061443 Eh -36831.68012 eV +Two Electron Energy: 538.35796454075773 Eh 14649.46498 eV + +Virial components: +Potential Energy : -836.00103742754231 Eh -22748.74475 eV +Kinetic Energy : 416.00303805509958 Eh 11320.01816 eV +Virial Ratio : 2.00960320226511 + +DFT components: +N(Alpha) : 31.999991847654 electrons +N(Beta) : 31.999991847654 electrons +N(Total) : 63.999983695307 electrons +E(X) : -54.598384461413 Eh +E(C) : -2.144259419788 Eh +E(XC) : -56.742643881201 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5811e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2035e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.3376e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.3450e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9147e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015254349 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.013253721810 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000379972 0.000026815 -0.000018138 + 2 O : -0.000336306 -0.000091101 -0.000004245 + 3 C : -0.000212073 0.000010351 -0.000010142 + 4 C : -0.000053901 -0.000274110 0.000012972 + 5 C : 0.000196610 -0.000262342 0.000022358 + 6 C : 0.000273162 0.000000713 0.000011523 + 7 O : 0.000379565 -0.000014580 0.000018421 + 8 C : 0.000178598 0.000268477 -0.000008593 + 9 C : -0.000055692 0.000314804 -0.000022231 + 10 H : -0.000111313 0.000012812 -0.000004615 + 11 H : -0.000041151 -0.000112920 0.000004739 + 12 H : 0.000052762 -0.000109879 0.000006894 + 13 H : 0.000077974 0.000001954 0.000003556 + 14 H : 0.000058759 0.000102319 -0.000003369 + 15 H : -0.000027023 0.000126688 -0.000009129 + +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 ... 0.0010015892 +RMS gradient ... 0.0001493081 +MAX gradient ... 0.0003799717 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.004032716 -0.014709732 -0.006320686 + 2 O : 0.001443579 0.006947726 0.002066640 + 3 C : -0.002022697 0.002728117 0.001782901 + 4 C : 0.005432028 -0.003961011 0.000934353 + 5 C : -0.007093283 0.000816626 -0.001846939 + 6 C : 0.007412015 -0.004114214 0.004377211 + 7 O : 0.002934544 0.003910655 -0.005707930 + 8 C : -0.001015588 -0.001204819 0.000534170 + 9 C : 0.001163926 0.004114545 -0.000941317 + 10 H : 0.000355233 0.004382107 0.002237099 + 11 H : -0.001719216 0.000183780 -0.000210076 + 12 H : 0.001489911 -0.000720390 -0.000153311 + 13 H : -0.003620248 0.000224620 0.002911636 + 14 H : 0.000344475 0.000646137 0.000229176 + 15 H : -0.001071962 0.000755854 0.000107074 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000504310 -0.0000305440 0.0000887014 + +Norm of the Cartesian gradient ... 0.0258054995 +RMS gradient ... 0.0038468567 +MAX gradient ... 0.0147097317 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.546 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.019 sec ( 3.5%) +RI-J Coulomb gradient .... 0.141 sec ( 25.8%) +XC gradient .... 0.347 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 .... -420.013253722 Eh +Current gradient norm .... 0.025805500 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 .... 0.897891082 +Lowest eigenvalues of augmented Hessian: + -0.002987417 0.007262408 0.016052365 0.025725583 0.026445618 +Length of the computed step .... 0.490279597 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.004385 + iter: 5 x= -0.001049 g= 308.905511 f(x)= 0.536215 + iter: 10 x= -0.003773 g= 42.136172 f(x)= 0.000000 +The output lambda is .... -0.003773 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0549762500 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0708904632 RMS(Int)= 1.5079529576 + Iter 5: RMS(Cart)= 0.0000456698 RMS(Int)= 0.0000361309 + Iter 10: RMS(Cart)= 0.0000000674 RMS(Int)= 0.0000000576 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001789074 +Previously predicted energy change .... 0.041002401 +Actually observed energy change .... -0.001956009 +Ratio of predicted to observed change .... 0.047704754 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0019560095 0.0000050000 NO + RMS gradient 0.0020762907 0.0001000000 NO + MAX gradient 0.0066543894 0.0003000000 NO + RMS step 0.0549762500 0.0020000000 NO + MAX step 0.2948487777 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0074 Max(Angles) 0.77 + Max(Dihed) 16.89 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(O 1,C 0) 1.2157 -0.006270 0.0074 1.2232 + 2. B(C 2,C 0) 1.4816 0.002283 -0.0045 1.4771 + 3. B(C 3,C 2) 1.4171 0.003568 -0.0042 1.4129 + 4. B(C 4,C 3) 1.3909 -0.000974 -0.0011 1.3898 + 5. B(C 5,C 4) 1.4192 0.003362 -0.0039 1.4153 + 6. B(O 6,C 5) 1.3563 -0.000551 -0.0021 1.3543 + 7. B(C 7,C 5) 1.4144 0.002022 -0.0011 1.4132 + 8. B(C 8,C 7) 1.3964 0.001441 -0.0043 1.3921 + 9. B(C 8,C 2) 1.4154 0.003476 -0.0041 1.4114 + 10. B(H 9,C 0) 1.1438 0.003848 -0.0052 1.1386 + 11. B(H 10,C 3) 1.1022 0.000774 -0.0019 1.1003 + 12. B(H 11,C 4) 1.1056 0.001363 -0.0024 1.1032 + 13. B(H 12,O 6) 0.9764 -0.000450 0.0031 0.9795 + 14. B(H 13,C 7) 1.1009 0.000726 -0.0017 1.0992 + 15. B(H 14,C 8) 1.1042 0.001180 -0.0034 1.1007 + 16. A(O 1,C 0,C 2) 126.69 0.005713 -0.54 126.15 + 17. A(O 1,C 0,H 9) 121.33 -0.000848 0.77 122.10 + 18. A(C 2,C 0,H 9) 111.88 -0.005131 -0.33 111.54 + 19. A(C 3,C 2,C 8) 119.10 -0.000452 0.04 119.14 + 20. A(C 0,C 2,C 8) 120.30 -0.000651 -0.08 120.22 + 21. A(C 0,C 2,C 3) 120.60 0.001102 0.04 120.64 + 22. A(C 4,C 3,H 10) 122.27 0.001659 0.38 122.65 + 23. A(C 2,C 3,C 4) 120.46 -0.000077 0.13 120.59 + 24. A(C 2,C 3,H 10) 117.27 -0.001585 -0.50 116.76 + 25. A(C 3,C 4,C 5) 120.37 0.001727 -0.26 120.11 + 26. A(C 5,C 4,H 11) 118.78 -0.001824 0.20 118.98 + 27. A(C 3,C 4,H 11) 120.85 0.000096 0.07 120.91 + 28. A(O 6,C 5,C 7) 117.48 -0.001442 -0.07 117.41 + 29. A(C 4,C 5,C 7) 119.33 -0.002121 0.15 119.48 + 30. A(C 4,C 5,O 6) 123.15 0.003537 -0.04 123.11 + 31. A(C 5,O 6,H 12) 106.74 -0.006654 0.37 107.11 + 32. A(C 5,C 7,C 8) 120.14 0.001791 -0.04 120.10 + 33. A(C 8,C 7,H 13) 121.53 -0.000928 0.13 121.66 + 34. A(C 5,C 7,H 13) 118.32 -0.000863 -0.08 118.24 + 35. A(C 7,C 8,H 14) 120.37 0.001007 0.22 120.59 + 36. A(C 2,C 8,C 7) 120.59 -0.000871 -0.01 120.58 + 37. A(C 2,C 8,H 14) 119.03 -0.000138 -0.21 118.82 + 38. D(C 3,C 2,C 0,H 9) 178.46 -0.002306 5.61 184.07 + 39. D(C 8,C 2,C 0,O 1) -177.91 0.002398 -5.74 -183.65 + 40. D(C 3,C 2,C 0,O 1) 2.17 0.002495 -5.93 -3.77 + 41. D(C 8,C 2,C 0,H 9) -1.62 -0.002403 5.80 4.18 + 42. D(C 4,C 3,C 2,C 8) -0.27 -0.000103 0.14 -0.13 + 43. D(H 10,C 3,C 2,C 0) 0.39 0.000082 -0.28 0.12 + 44. D(C 4,C 3,C 2,C 0) 179.65 -0.000199 0.33 179.98 + 45. D(H 10,C 3,C 2,C 8) -179.53 0.000178 -0.46 -180.00 + 46. D(H 11,C 4,C 3,H 10) 0.50 0.000086 -0.21 0.29 + 47. D(C 5,C 4,C 3,H 10) 179.98 -0.000061 0.09 180.07 + 48. D(H 11,C 4,C 3,C 2) -178.72 0.000407 -0.78 -179.50 + 49. D(C 5,C 4,C 3,C 2) 0.75 0.000259 -0.48 0.28 + 50. D(C 7,C 5,C 4,C 3) -0.54 -0.000229 0.47 -0.07 + 51. D(O 6,C 5,C 4,C 3) -178.15 0.000572 -1.17 -179.32 + 52. D(O 6,C 5,C 4,H 11) 1.33 0.000437 -0.87 0.46 + 53. D(C 7,C 5,C 4,H 11) 178.95 -0.000364 0.78 179.72 + 54. D(H 12,O 6,C 5,C 7) 165.52 -0.002161 15.27 180.79 + 55. D(H 12,O 6,C 5,C 4) -16.82 -0.002966 16.89 0.07 + 56. D(H 13,C 7,C 5,O 6) -2.44 -0.000560 1.30 -1.14 + 57. D(H 13,C 7,C 5,C 4) 179.81 0.000076 -0.34 179.47 + 58. D(C 8,C 7,C 5,O 6) 177.59 -0.000596 1.52 179.11 + 59. D(C 8,C 7,C 5,C 4) -0.16 0.000040 -0.12 -0.28 + 60. D(H 14,C 8,C 7,H 13) -0.10 -0.000084 0.27 0.18 + 61. D(H 14,C 8,C 7,C 5) 179.87 -0.000047 0.05 179.92 + 62. D(C 2,C 8,C 7,H 13) -179.33 0.000055 0.01 -179.32 + 63. D(C 2,C 8,C 7,C 5) 0.64 0.000092 -0.22 0.42 + 64. D(H 14,C 8,C 2,C 3) -179.67 0.000068 -0.06 -179.73 + 65. D(H 14,C 8,C 2,C 0) 0.40 0.000163 -0.26 0.15 + 66. D(C 7,C 8,C 2,C 3) -0.43 -0.000061 0.21 -0.22 + 67. D(C 7,C 8,C 2,C 0) 179.65 0.000034 0.02 179.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.813 %) +Internal coordinates : 0.000 s ( 0.610 %) +B/P matrices and projection : 0.002 s (57.753 %) +Hessian update/contruction : 0.000 s ( 5.807 %) +Making the step : 0.001 s (24.100 %) +Converting the step to Cartesian: 0.000 s ( 1.974 %) +Storing new data : 0.000 s ( 0.697 %) +Checking convergence : 0.000 s ( 0.842 %) +Final printing : 0.000 s ( 7.375 %) +Total time : 0.003 s + +Time for energy+gradient : 5.147 s +Time for complete geometry iter : 5.752 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.620807 0.070248 -0.104450 + O -3.350623 -0.910870 -0.134935 + C -1.145089 0.054563 -0.042117 + C -0.442062 -1.166081 0.068011 + C 0.946495 -1.179739 0.126209 + C 1.671023 0.035205 0.081021 + O 3.023543 0.092020 0.120690 + C 0.971389 1.258527 -0.024837 + C -0.419183 1.264032 -0.089710 + H -3.019586 1.124358 -0.266386 + H -1.046648 -2.084820 0.101421 + H 1.501162 -2.130187 0.204475 + H 3.348978 -0.829833 0.181317 + H 1.553828 2.190410 -0.049649 + H -0.972421 2.212166 -0.171060 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.952607 0.132750 -0.197381 + 1 O 8.0000 0 15.999 -6.331759 -1.721295 -0.254990 + 2 C 6.0000 0 12.011 -2.163905 0.103110 -0.079590 + 3 C 6.0000 0 12.011 -0.835376 -2.203573 0.128522 + 4 C 6.0000 0 12.011 1.788617 -2.229383 0.238500 + 5 C 6.0000 0 12.011 3.157775 0.066527 0.153107 + 6 O 8.0000 0 15.999 5.713668 0.173893 0.228071 + 7 C 6.0000 0 12.011 1.835659 2.378272 -0.046936 + 8 C 6.0000 0 12.011 -0.792141 2.388674 -0.169528 + 9 H 1.0000 0 1.008 -5.706190 2.124729 -0.503396 + 10 H 1.0000 0 1.008 -1.977879 -3.939738 0.191659 + 11 H 1.0000 0 1.008 2.836785 -4.025470 0.386402 + 12 H 1.0000 0 1.008 6.328652 -1.568157 0.342639 + 13 H 1.0000 0 1.008 2.936309 4.139275 -0.093824 + 14 H 1.0000 0 1.008 -1.837609 4.180388 -0.323256 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.223173288825 0.00000000 0.00000000 + C 1 2 0 1.477116912700 126.05963234 0.00000000 + C 3 1 2 1.412921613832 120.63461419 356.22965796 + C 4 3 1 1.389843165793 120.58812337 179.98185016 + C 5 4 3 1.415298148089 120.11114436 0.26417464 + O 6 5 4 1.354294108232 123.11581904 180.63888314 + C 6 5 4 1.413227485786 119.47474618 359.93830557 + C 8 6 5 1.392095431907 120.09481447 359.72486374 + H 1 2 3 1.138593822665 122.01055638 171.38627248 + H 4 3 1 1.100328581416 116.76377021 0.13899866 + H 5 4 3 1.103237530055 120.91288414 180.46973768 + H 7 6 5 0.979488524515 107.10624169 0.08497842 + H 8 6 5 1.099206611619 118.24402332 179.48550726 + H 9 8 6 1.100749256462 120.59065521 179.92731429 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.311462530207 0.00000000 0.00000000 + C 1 2 0 2.791346432786 126.05963234 0.00000000 + C 3 1 2 2.670034898841 120.63461419 356.22965796 + C 4 3 1 2.626422952451 120.58812337 179.98185016 + C 5 4 3 2.674525897733 120.11114436 0.26417464 + O 6 5 4 2.559244969341 123.11581904 180.63888314 + C 6 5 4 2.670612913066 119.47474618 359.93830557 + C 8 6 5 2.630679118586 120.09481447 359.72486374 + H 1 2 3 2.151630502611 122.01055638 171.38627248 + H 4 3 1 2.079319676203 116.76377021 0.13899866 + H 5 4 3 2.084816792467 120.91288414 180.46973768 + H 7 6 5 1.850965062652 107.10624169 0.08497842 + H 8 6 5 2.077199460555 118.24402332 179.48550726 + H 9 8 6 2.080114636830 120.59065521 179.92731429 + + + + ************************************************************ + * 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 ... 2415 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6526 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 867 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 314 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 395.914939732046 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.801e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73598 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4907 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9844512695416370 0.00e+00 2.08e-03 3.38e-02 6.82e-02 0.700 0.5 + 2 -419.9883994392178010 -3.95e-03 1.82e-03 3.00e-02 4.95e-02 0.700 0.5 + ***Turning on AO-DIIS*** + 3 -419.9913642624312615 -2.96e-03 1.35e-03 2.18e-02 3.45e-02 0.700 0.1 + 4 -419.9934378615421338 -2.07e-03 3.28e-03 5.19e-02 2.43e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9982685067374177 -4.83e-03 1.98e-04 1.50e-03 1.03e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9982710116291855 -2.50e-06 4.32e-04 5.00e-03 4.79e-04 0.1 + 7 -419.9982427028453458 2.83e-05 3.27e-04 4.22e-03 1.54e-03 0.1 + 8 -419.9982763349013339 -3.36e-05 9.17e-05 8.63e-04 1.18e-04 0.1 + 9 -419.9982751455482912 1.19e-06 5.88e-05 6.34e-04 2.83e-04 0.1 + 10 -419.9982766926635804 -1.55e-06 2.06e-05 1.83e-04 2.90e-05 0.1 + 11 -419.9982766405859138 5.21e-08 1.27e-05 1.36e-04 5.75e-05 0.1 + 12 -419.9982767058627360 -6.53e-08 8.06e-06 6.01e-05 1.45e-05 0.1 + 13 -419.9982767010430962 4.82e-09 4.93e-06 4.75e-05 2.83e-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 : -419.99827671017329 Eh -11428.73413 eV + +Components: +Nuclear Repulsion : 395.91493973204558 Eh 10773.39322 eV +Electronic Energy : -815.91321644221887 Eh -22202.12735 eV +One Electron Energy: -1354.99717748589296 Eh -36871.34770 eV +Two Electron Energy: 539.08396104367409 Eh 14669.22035 eV + +Virial components: +Potential Energy : -836.04223748252105 Eh -22749.86586 eV +Kinetic Energy : 416.04396077234776 Eh 11321.13173 eV +Virial Ratio : 2.00950456276420 + +DFT components: +N(Alpha) : 31.999993740757 electrons +N(Beta) : 31.999993740757 electrons +N(Total) : 63.999987481515 electrons +E(X) : -54.608287011182 Eh +E(C) : -2.145140094685 Eh +E(XC) : -56.753427105867 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8196e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7509e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9320e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0328e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.8339e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4100e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015290775 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.013567485421 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000380346 0.000026523 -0.000017475 + 2 O : -0.000335109 -0.000094877 -0.000015743 + 3 C : -0.000211729 0.000010812 -0.000008322 + 4 C : -0.000054937 -0.000271533 0.000018272 + 5 C : 0.000198640 -0.000261289 0.000026326 + 6 C : 0.000272797 0.000000899 0.000012009 + 7 O : 0.000380597 -0.000014994 0.000015189 + 8 C : 0.000178671 0.000268261 -0.000007663 + 9 C : -0.000056870 0.000313977 -0.000019998 + 10 H : -0.000111728 0.000013368 -0.000008138 + 11 H : -0.000042866 -0.000112201 0.000005798 + 12 H : 0.000053200 -0.000110064 0.000009150 + 13 H : 0.000078214 0.000001926 0.000002640 + 14 H : 0.000059177 0.000102459 -0.000003353 + 15 H : -0.000027710 0.000126734 -0.000008691 + +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 ... 0.0010015162 +RMS gradient ... 0.0001492972 +MAX gradient ... 0.0003805967 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000837059 -0.001817873 0.015550169 + 2 O : -0.002483215 -0.003017868 -0.005551073 + 3 C : -0.000625726 0.002276195 -0.004539524 + 4 C : 0.005281444 -0.001769270 0.000174488 + 5 C : -0.005117850 0.001434347 -0.000095003 + 6 C : 0.004579723 -0.004464040 0.001698171 + 7 O : 0.000766644 0.006847346 -0.000897532 + 8 C : -0.003127042 -0.001929630 -0.000199009 + 9 C : 0.001389939 0.002807104 -0.001345973 + 10 H : 0.003515830 0.002359994 -0.005128460 + 11 H : -0.001625943 0.001733247 -0.000153850 + 12 H : 0.000654154 0.000644498 -0.000120791 + 13 H : -0.001864767 -0.003280790 -0.000042980 + 14 H : -0.000177033 -0.000344637 0.000509740 + 15 H : -0.000329097 -0.001478623 0.000141629 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001219211 -0.0000179048 0.0001168302 + +Norm of the Cartesian gradient ... 0.0237139753 +RMS gradient ... 0.0035350707 +MAX gradient ... 0.0155501689 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.436 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.6%) +RI-J Coulomb gradient .... 0.132 sec ( 30.2%) +XC gradient .... 0.252 sec ( 57.7%) + +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 .... -420.013567485 Eh +Current gradient norm .... 0.023713975 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 .... 0.989090859 +Lowest eigenvalues of augmented Hessian: + -0.001905042 0.008988506 0.016052304 0.025723754 0.026442367 +Length of the computed step .... 0.148931445 +The final length of the internal step .... 0.148931445 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0181948719 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0259176793 RMS(Int)= 1.8746877660 + Iter 5: RMS(Cart)= 0.0000000177 RMS(Int)= 0.0000000124 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000973649 +Previously predicted energy change .... -0.001789074 +Actually observed energy change .... -0.000313764 +Ratio of predicted to observed change .... 0.175377675 +New trust radius .... 0.200000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003137636 0.0000050000 NO + RMS gradient 0.0020150976 0.0001000000 NO + MAX gradient 0.0067096556 0.0003000000 NO + RMS step 0.0181948719 0.0020000000 NO + MAX step 0.0684544167 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0039 Max(Angles) 1.22 + Max(Dihed) 3.92 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(O 1,C 0) 1.2232 0.004039 -0.0004 1.2227 + 2. B(C 2,C 0) 1.4771 -0.000427 -0.0003 1.4768 + 3. B(C 3,C 2) 1.4129 0.000037 -0.0011 1.4118 + 4. B(C 4,C 3) 1.3898 -0.002319 0.0021 1.3919 + 5. B(C 5,C 4) 1.4153 -0.000030 -0.0010 1.4143 + 6. B(O 6,C 5) 1.3543 -0.000975 0.0017 1.3560 + 7. B(C 7,C 5) 1.4132 0.000345 -0.0011 1.4121 + 8. B(C 8,C 7) 1.3921 -0.001925 0.0012 1.3933 + 9. B(C 8,C 2) 1.4114 -0.000918 -0.0007 1.4107 + 10. B(H 9,C 0) 1.1386 0.001685 -0.0039 1.1347 + 11. B(H 10,C 3) 1.1003 -0.000558 0.0001 1.1005 + 12. B(H 11,C 4) 1.1032 -0.000235 -0.0006 1.1026 + 13. B(H 12,O 6) 0.9795 0.002468 -0.0018 0.9777 + 14. B(H 13,C 7) 1.0992 -0.000398 -0.0000 1.0992 + 15. B(H 14,C 8) 1.1007 -0.001119 0.0006 1.1013 + 16. A(O 1,C 0,C 2) 126.06 0.003148 -0.75 125.31 + 17. A(O 1,C 0,H 9) 122.01 0.002298 -0.46 121.55 + 18. A(C 2,C 0,H 9) 111.45 -0.006710 1.22 112.67 + 19. A(C 3,C 2,C 8) 119.15 -0.000008 0.03 119.17 + 20. A(C 0,C 2,C 8) 120.22 -0.001143 0.19 120.41 + 21. A(C 0,C 2,C 3) 120.63 0.001150 -0.22 120.42 + 22. A(C 4,C 3,H 10) 122.65 0.002240 -0.51 122.14 + 23. A(C 2,C 3,C 4) 120.59 0.000338 -0.05 120.54 + 24. A(C 2,C 3,H 10) 116.76 -0.002578 0.56 117.33 + 25. A(C 3,C 4,C 5) 120.11 0.000636 -0.14 119.97 + 26. A(C 5,C 4,H 11) 118.98 -0.001243 0.24 119.22 + 27. A(C 3,C 4,H 11) 120.91 0.000606 -0.11 120.81 + 28. A(O 6,C 5,C 7) 117.41 -0.001093 0.26 117.67 + 29. A(C 4,C 5,C 7) 119.47 -0.001896 0.32 119.79 + 30. A(C 4,C 5,O 6) 123.12 0.002984 -0.57 122.54 + 31. A(C 5,O 6,H 12) 107.11 -0.005283 1.17 108.28 + 32. A(C 5,C 7,C 8) 120.09 0.001828 -0.31 119.79 + 33. A(C 8,C 7,H 13) 121.66 -0.000841 0.12 121.78 + 34. A(C 5,C 7,H 13) 118.24 -0.000987 0.19 118.43 + 35. A(C 7,C 8,H 14) 120.59 0.001517 -0.30 120.29 + 36. A(C 2,C 8,C 7) 120.58 -0.000900 0.15 120.74 + 37. A(C 2,C 8,H 14) 118.82 -0.000619 0.15 118.97 + 38. D(C 3,C 2,C 0,H 9) -175.93 0.004973 -3.78 -179.71 + 39. D(C 8,C 2,C 0,O 1) 176.34 -0.005161 3.86 180.21 + 40. D(C 3,C 2,C 0,O 1) -3.77 -0.005290 3.92 0.15 + 41. D(C 8,C 2,C 0,H 9) 4.19 0.005102 -3.84 0.34 + 42. D(C 4,C 3,C 2,C 8) -0.13 0.000127 0.03 -0.10 + 43. D(H 10,C 3,C 2,C 0) 0.14 0.000204 -0.19 -0.05 + 44. D(C 4,C 3,C 2,C 0) 179.98 0.000256 -0.03 179.95 + 45. D(H 10,C 3,C 2,C 8) -179.97 0.000076 -0.13 -180.11 + 46. D(H 11,C 4,C 3,H 10) 0.30 0.000172 -0.21 0.10 + 47. D(C 5,C 4,C 3,H 10) -179.90 0.000131 -0.12 -180.02 + 48. D(H 11,C 4,C 3,C 2) -179.53 0.000126 -0.36 -179.89 + 49. D(C 5,C 4,C 3,C 2) 0.26 0.000085 -0.27 -0.01 + 50. D(C 7,C 5,C 4,C 3) -0.06 -0.000121 0.25 0.18 + 51. D(O 6,C 5,C 4,C 3) -179.36 0.000291 -0.44 -179.80 + 52. D(O 6,C 5,C 4,H 11) 0.44 0.000254 -0.35 0.09 + 53. D(C 7,C 5,C 4,H 11) 179.74 -0.000157 0.34 180.07 + 54. D(H 12,O 6,C 5,C 7) -179.23 0.000351 -1.95 -181.18 + 55. D(H 12,O 6,C 5,C 4) 0.08 -0.000059 -1.26 -1.18 + 56. D(H 13,C 7,C 5,O 6) -1.18 -0.000483 0.84 -0.34 + 57. D(H 13,C 7,C 5,C 4) 179.49 -0.000123 0.13 179.62 + 58. D(C 8,C 7,C 5,O 6) 179.06 -0.000425 0.73 179.79 + 59. D(C 8,C 7,C 5,C 4) -0.28 -0.000065 0.03 -0.25 + 60. D(H 14,C 8,C 7,H 13) 0.18 -0.000040 0.02 0.20 + 61. D(H 14,C 8,C 7,C 5) 179.93 -0.000101 0.13 180.06 + 62. D(C 2,C 8,C 7,H 13) -179.34 0.000339 -0.39 -179.73 + 63. D(C 2,C 8,C 7,C 5) 0.41 0.000279 -0.28 0.13 + 64. D(H 14,C 8,C 2,C 3) -179.73 0.000057 -0.16 -179.90 + 65. D(H 14,C 8,C 2,C 0) 0.15 -0.000068 -0.10 0.05 + 66. D(C 7,C 8,C 2,C 3) -0.21 -0.000306 0.25 0.05 + 67. D(C 7,C 8,C 2,C 0) 179.68 -0.000431 0.32 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.385 %) +Internal coordinates : 0.000 s ( 0.385 %) +B/P matrices and projection : 0.001 s (12.115 %) +Hessian update/contruction : 0.000 s ( 3.938 %) +Making the step : 0.000 s ( 8.818 %) +Converting the step to Cartesian: 0.000 s ( 1.070 %) +Storing new data : 0.000 s ( 0.449 %) +Checking convergence : 0.000 s ( 0.535 %) +Final printing : 0.003 s (72.282 %) +Total time : 0.005 s + +Time for energy+gradient : 6.171 s +Time for complete geometry iter : 6.750 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.619513 0.071538 -0.129938 + O -3.339972 -0.915953 -0.099971 + C -1.144468 0.058402 -0.058719 + C -0.444997 -1.162987 0.051186 + C 0.945274 -1.178318 0.117446 + C 1.668143 0.036473 0.074469 + O 3.022148 0.081980 0.131649 + C 0.974775 1.262039 -0.031700 + C -0.416916 1.266368 -0.098530 + H -3.046530 1.118802 -0.221412 + H -1.042696 -2.086487 0.081371 + H 1.496144 -2.129738 0.201755 + H 3.356129 -0.832499 0.221963 + H 1.558528 2.193059 -0.057053 + H -0.966050 2.217322 -0.182516 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.950163 0.135188 -0.245547 + 1 O 8.0000 0 15.999 -6.311632 -1.730901 -0.188918 + 2 C 6.0000 0 12.011 -2.162731 0.110364 -0.110962 + 3 C 6.0000 0 12.011 -0.840922 -2.197726 0.096727 + 4 C 6.0000 0 12.011 1.786310 -2.226699 0.221942 + 5 C 6.0000 0 12.011 3.152334 0.068925 0.140726 + 6 O 8.0000 0 15.999 5.711033 0.154919 0.248780 + 7 C 6.0000 0 12.011 1.842057 2.384909 -0.059904 + 8 C 6.0000 0 12.011 -0.787857 2.393088 -0.186194 + 9 H 1.0000 0 1.008 -5.757108 2.114230 -0.418409 + 10 H 1.0000 0 1.008 -1.970411 -3.942888 0.153768 + 11 H 1.0000 0 1.008 2.827302 -4.024622 0.381263 + 12 H 1.0000 0 1.008 6.342164 -1.573196 0.419449 + 13 H 1.0000 0 1.008 2.945190 4.144280 -0.107814 + 14 H 1.0000 0 1.008 -1.825569 4.190131 -0.344906 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.222741992624 0.00000000 0.00000000 + C 1 2 0 1.476822188376 125.46045378 0.00000000 + C 3 1 2 1.411782031692 120.41810049 0.14234923 + C 4 3 1 1.391933762353 120.53708408 179.94997226 + C 5 4 3 1.414250682695 119.97443590 0.00000000 + O 6 5 4 1.355975837599 122.54313170 180.17618091 + C 6 5 4 1.412106234933 119.78886597 0.18642634 + C 8 6 5 1.393301137871 119.78534686 359.75813950 + H 1 2 3 1.134668445717 121.71042149 179.82981198 + H 4 3 1 1.100458179083 117.32635682 359.95026941 + H 5 4 3 1.102617535821 120.80708782 180.09557536 + H 7 6 5 0.977737881152 108.27602590 358.82732909 + H 8 6 5 1.099184691856 118.42996099 179.62929336 + H 9 8 6 1.101324335875 120.28993385 180.06453895 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.310647498504 0.00000000 0.00000000 + C 1 2 0 2.790789484529 125.46045378 0.00000000 + C 3 1 2 2.667881400689 120.41810049 0.14234923 + C 4 3 1 2.630373607407 120.53708408 179.94997226 + C 5 4 3 2.672546475004 119.97443590 0.00000000 + O 6 5 4 2.562422977276 122.54313170 180.17618091 + C 6 5 4 2.668494056026 119.78886597 0.18642634 + C 8 6 5 2.632957572657 119.78534686 359.75813950 + H 1 2 3 2.144212615207 121.71042149 179.82981198 + H 4 3 1 2.079564580301 117.32635682 359.95026941 + H 5 4 3 2.083645173160 120.80708782 180.09557536 + H 7 6 5 1.847656826138 108.27602590 358.82732909 + H 8 6 5 2.077158038207 118.42996099 179.62929336 + H 9 8 6 2.081201379426 120.28993385 180.06453895 + + + + ************************************************************ + * 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 ... 2416 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6528 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 867 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 396.023540770899 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.806e-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 ... 73594 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9971719391224951 0.00e+00 7.05e-04 6.51e-03 2.09e-02 0.700 0.1 + 2 -419.9977732680823692 -6.01e-04 6.47e-04 5.88e-03 1.60e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -419.9982359542206041 -4.63e-04 4.90e-04 4.27e-03 1.15e-02 0.700 0.1 + 4 -419.9985631822512460 -3.27e-04 1.21e-03 1.06e-02 8.11e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -419.9993277701046281 -7.65e-04 9.37e-05 8.44e-04 5.18e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -419.9993285105938412 -7.40e-07 2.32e-04 2.70e-03 2.59e-04 0.1 + 7 -419.9993214925796110 7.02e-06 1.68e-04 2.21e-03 9.29e-04 0.1 + 8 -419.9993300221844947 -8.53e-06 3.12e-05 1.91e-04 4.26e-05 0.1 + 9 -419.9993300195511665 2.63e-09 1.45e-05 8.30e-05 5.44e-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 : -419.99933005593459 Eh -11428.76280 eV + +Components: +Nuclear Repulsion : 396.02354077089933 Eh 10776.34840 eV +Electronic Energy : -816.02287082683392 Eh -22205.11120 eV +One Electron Energy: -1355.23943051274500 Eh -36877.93974 eV +Two Electron Energy: 539.21655968591108 Eh 14672.82854 eV + +Virial components: +Potential Energy : -836.04596095866168 Eh -22749.96718 eV +Kinetic Energy : 416.04663090272714 Eh 11321.20439 eV +Virial Ratio : 2.00950061569933 + +DFT components: +N(Alpha) : 31.999988472369 electrons +N(Beta) : 31.999988472369 electrons +N(Total) : 63.999976944737 electrons +E(X) : -54.610424549968 Eh +E(C) : -2.145158237075 Eh +E(XC) : -56.755582787043 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.6333e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.3015e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4497e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.1794e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4385e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3626e-04 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: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015290540 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.014620595457 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000380751 0.000026234 -0.000019914 + 2 O : -0.000334401 -0.000095870 -0.000009722 + 3 C : -0.000211859 0.000011025 -0.000010718 + 4 C : -0.000056806 -0.000270421 0.000014283 + 5 C : 0.000199159 -0.000260983 0.000025620 + 6 C : 0.000272128 0.000001117 0.000012563 + 7 O : 0.000380667 -0.000015755 0.000018651 + 8 C : 0.000178495 0.000269318 -0.000008022 + 9 C : -0.000055065 0.000314380 -0.000021907 + 10 H : -0.000111618 0.000013026 -0.000006314 + 11 H : -0.000043077 -0.000112097 0.000005028 + 12 H : 0.000053325 -0.000109969 0.000009268 + 13 H : 0.000078118 0.000000543 0.000003598 + 14 H : 0.000059035 0.000102565 -0.000003335 + 15 H : -0.000027351 0.000126889 -0.000009077 + +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 ... 0.0010014980 +RMS gradient ... 0.0001492945 +MAX gradient ... 0.0003807513 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000154055 0.000086333 0.000262926 + 2 O : -0.001454196 -0.002020952 -0.000014348 + 3 C : 0.000004910 0.000945190 -0.000163634 + 4 C : 0.002273643 -0.000311423 0.000069569 + 5 C : -0.001454497 0.000781695 0.000002834 + 6 C : 0.000283896 -0.001341717 0.000000422 + 7 O : 0.001109893 0.002274471 -0.000475204 + 8 C : -0.002069423 -0.001404872 0.000006274 + 9 C : 0.000436560 0.001269271 -0.000074736 + 10 H : 0.001826359 0.000929452 -0.000082620 + 11 H : -0.000873766 0.001004334 -0.000078394 + 12 H : 0.000303214 0.000639499 -0.000035211 + 13 H : -0.000231953 -0.001614018 0.000359788 + 14 H : -0.000107963 -0.000266051 0.000183080 + 15 H : -0.000200731 -0.000971212 0.000039254 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000409895 -0.0000344176 0.0001018459 + +Norm of the Cartesian gradient ... 0.0064937467 +RMS gradient ... 0.0009680306 +MAX gradient ... 0.0022744713 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.502 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 4.0%) +RI-J Coulomb gradient .... 0.138 sec ( 27.5%) +XC gradient .... 0.309 sec ( 61.5%) + +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 .... -420.014620595 Eh +Current gradient norm .... 0.006493747 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 .... 0.999698827 +Lowest eigenvalues of augmented Hessian: + -0.000124319 0.009013249 0.016051455 0.025722032 0.026450218 +Length of the computed step .... 0.024548264 +The final length of the internal step .... 0.024548264 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0029990478 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0062341656 RMS(Int)= 1.0855001135 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000062197 +Previously predicted energy change .... -0.000973649 +Actually observed energy change .... -0.001053110 +Ratio of predicted to observed change .... 1.081611979 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010531100 0.0000050000 NO + RMS gradient 0.0007752712 0.0001000000 NO + MAX gradient 0.0029120288 0.0003000000 NO + RMS step 0.0029990478 0.0020000000 NO + MAX step 0.0122117543 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.70 + Max(Dihed) 0.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(O 1,C 0) 1.2227 0.002487 -0.0011 1.2216 + 2. B(C 2,C 0) 1.4768 -0.000543 0.0004 1.4772 + 3. B(C 3,C 2) 1.4118 -0.000542 0.0000 1.4118 + 4. B(C 4,C 3) 1.3919 -0.000918 0.0010 1.3930 + 5. B(C 5,C 4) 1.4143 -0.000922 0.0004 1.4147 + 6. B(O 6,C 5) 1.3560 0.000893 -0.0005 1.3555 + 7. B(C 7,C 5) 1.4121 -0.000014 -0.0003 1.4118 + 8. B(C 8,C 7) 1.3933 -0.001243 0.0012 1.3945 + 9. B(C 8,C 2) 1.4107 -0.001247 0.0006 1.4113 + 10. B(H 9,C 0) 1.1347 0.000179 -0.0011 1.1336 + 11. B(H 10,C 3) 1.1005 -0.000370 0.0004 1.1008 + 12. B(H 11,C 4) 1.1026 -0.000403 0.0002 1.1028 + 13. B(H 12,O 6) 0.9777 0.001465 -0.0016 0.9761 + 14. B(H 13,C 7) 1.0992 -0.000287 0.0002 1.0994 + 15. B(H 14,C 8) 1.1013 -0.000742 0.0008 1.1021 + 16. A(O 1,C 0,C 2) 125.46 0.001446 -0.35 125.11 + 17. A(O 1,C 0,H 9) 121.71 0.001466 -0.29 121.42 + 18. A(C 2,C 0,H 9) 112.83 -0.002912 0.70 113.53 + 19. A(C 3,C 2,C 8) 119.18 0.000114 -0.00 119.17 + 20. A(C 0,C 2,C 8) 120.41 -0.000838 0.15 120.56 + 21. A(C 0,C 2,C 3) 120.42 0.000724 -0.15 120.27 + 22. A(C 4,C 3,H 10) 122.14 0.001211 -0.30 121.84 + 23. A(C 2,C 3,C 4) 120.54 0.000244 -0.04 120.49 + 24. A(C 2,C 3,H 10) 117.33 -0.001455 0.34 117.67 + 25. A(C 3,C 4,C 5) 119.97 0.000098 -0.04 119.93 + 26. A(C 5,C 4,H 11) 119.22 -0.000654 0.15 119.37 + 27. A(C 3,C 4,H 11) 120.81 0.000556 -0.11 120.70 + 28. A(O 6,C 5,C 7) 117.67 0.000342 0.00 117.67 + 29. A(C 4,C 5,C 7) 119.79 -0.000892 0.17 119.96 + 30. A(C 4,C 5,O 6) 122.54 0.000551 -0.18 122.37 + 31. A(C 5,O 6,H 12) 108.28 -0.001422 0.43 108.71 + 32. A(C 5,C 7,C 8) 119.79 0.001025 -0.20 119.59 + 33. A(C 8,C 7,H 13) 121.78 -0.000446 0.08 121.87 + 34. A(C 5,C 7,H 13) 118.43 -0.000579 0.12 118.55 + 35. A(C 7,C 8,H 14) 120.29 0.000979 -0.21 120.08 + 36. A(C 2,C 8,C 7) 120.74 -0.000588 0.11 120.85 + 37. A(C 2,C 8,H 14) 118.97 -0.000391 0.10 119.07 + 38. D(C 3,C 2,C 0,H 9) -179.70 0.000093 -0.23 -179.93 + 39. D(C 8,C 2,C 0,O 1) -179.80 -0.000062 0.10 -179.71 + 40. D(C 3,C 2,C 0,O 1) 0.14 -0.000085 0.15 0.29 + 41. D(C 8,C 2,C 0,H 9) 0.35 0.000117 -0.29 0.07 + 42. D(C 4,C 3,C 2,C 8) -0.10 -0.000021 0.05 -0.05 + 43. D(H 10,C 3,C 2,C 0) -0.05 -0.000006 0.01 -0.04 + 44. D(C 4,C 3,C 2,C 0) 179.95 0.000003 -0.00 179.95 + 45. D(H 10,C 3,C 2,C 8) 179.90 -0.000030 0.07 179.96 + 46. D(H 11,C 4,C 3,H 10) 0.10 0.000024 -0.07 0.03 + 47. D(C 5,C 4,C 3,H 10) 179.99 -0.000015 0.03 180.02 + 48. D(H 11,C 4,C 3,C 2) -179.90 0.000015 -0.06 -179.97 + 49. D(C 5,C 4,C 3,C 2) -0.01 -0.000024 0.04 0.02 + 50. D(C 7,C 5,C 4,C 3) 0.19 0.000069 -0.15 0.03 + 51. D(O 6,C 5,C 4,C 3) -179.82 0.000025 -0.10 -179.92 + 52. D(O 6,C 5,C 4,H 11) 0.07 -0.000012 0.00 0.07 + 53. D(C 7,C 5,C 4,H 11) -179.92 0.000032 -0.05 -179.98 + 54. D(H 12,O 6,C 5,C 7) 178.82 -0.000227 0.20 179.02 + 55. D(H 12,O 6,C 5,C 4) -1.17 -0.000184 0.14 -1.03 + 56. D(H 13,C 7,C 5,O 6) -0.36 -0.000072 0.19 -0.17 + 57. D(H 13,C 7,C 5,C 4) 179.63 -0.000114 0.28 179.91 + 58. D(C 8,C 7,C 5,O 6) 179.77 -0.000032 0.09 179.86 + 59. D(C 8,C 7,C 5,C 4) -0.24 -0.000074 0.17 -0.07 + 60. D(H 14,C 8,C 7,H 13) 0.20 0.000053 -0.13 0.07 + 61. D(H 14,C 8,C 7,C 5) -179.94 0.000011 -0.02 -179.96 + 62. D(C 2,C 8,C 7,H 13) -179.74 0.000072 -0.18 -179.93 + 63. D(C 2,C 8,C 7,C 5) 0.13 0.000031 -0.08 0.05 + 64. D(H 14,C 8,C 2,C 3) -179.89 0.000036 -0.09 -179.98 + 65. D(H 14,C 8,C 2,C 0) 0.05 0.000013 -0.03 0.02 + 66. D(C 7,C 8,C 2,C 3) 0.05 0.000018 -0.03 0.01 + 67. D(C 7,C 8,C 2,C 0) 179.99 -0.000005 0.02 180.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.876 %) +Internal coordinates : 0.000 s ( 0.969 %) +B/P matrices and projection : 0.001 s (27.422 %) +Hessian update/contruction : 0.000 s ( 8.718 %) +Making the step : 0.001 s (24.216 %) +Converting the step to Cartesian: 0.000 s ( 2.122 %) +Storing new data : 0.000 s ( 0.969 %) +Checking convergence : 0.000 s ( 1.614 %) +Final printing : 0.001 s (33.003 %) +Total time : 0.004 s + +Time for energy+gradient : 4.062 s +Time for complete geometry iter : 4.653 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.620268 0.072461 -0.130816 + O -3.332688 -0.919387 -0.098559 + C -1.144831 0.060947 -0.059246 + C -0.447244 -1.161620 0.049894 + C 0.944039 -1.178099 0.116652 + C 1.667145 0.037129 0.075697 + O 3.020670 0.078468 0.135232 + C 0.977825 1.264442 -0.032032 + C -0.415033 1.268246 -0.098901 + H -3.060646 1.113365 -0.217606 + H -1.040997 -2.088119 0.079375 + H 1.492366 -2.131140 0.201281 + H 3.358227 -0.833224 0.223052 + H 1.562806 2.194858 -0.060224 + H -0.961370 2.221674 -0.183800 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.951589 0.136932 -0.247207 + 1 O 8.0000 0 15.999 -6.297867 -1.737390 -0.186250 + 2 C 6.0000 0 12.011 -2.163418 0.115172 -0.111958 + 3 C 6.0000 0 12.011 -0.845169 -2.195144 0.094287 + 4 C 6.0000 0 12.011 1.783975 -2.226284 0.220440 + 5 C 6.0000 0 12.011 3.150447 0.070163 0.143047 + 6 O 8.0000 0 15.999 5.708239 0.148283 0.255552 + 7 C 6.0000 0 12.011 1.847822 2.389449 -0.060531 + 8 C 6.0000 0 12.011 -0.784299 2.396638 -0.186895 + 9 H 1.0000 0 1.008 -5.783783 2.103955 -0.411217 + 10 H 1.0000 0 1.008 -1.967199 -3.945973 0.149996 + 11 H 1.0000 0 1.008 2.820164 -4.027271 0.380367 + 12 H 1.0000 0 1.008 6.346129 -1.574564 0.421507 + 13 H 1.0000 0 1.008 2.953275 4.147680 -0.113807 + 14 H 1.0000 0 1.008 -1.816727 4.198355 -0.347331 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221615768071 0.00000000 0.00000000 + C 1 2 0 1.477216273572 125.09037292 0.00000000 + C 3 1 2 1.411810411414 120.26553600 0.29186597 + C 4 3 1 1.392981087423 120.49444278 179.94866380 + C 5 4 3 1.414686328955 119.93186118 0.02829942 + O 6 5 4 1.355464608516 122.36680222 180.09301348 + C 6 5 4 1.411759110767 119.96117135 0.03322000 + C 8 6 5 1.394467769023 119.58651621 359.92842608 + H 1 2 3 1.133554726895 121.40030529 180.24023608 + H 4 3 1 1.100823014518 117.67060151 359.96047683 + H 5 4 3 1.102775186831 120.69850370 180.03998646 + H 7 6 5 0.976134505058 108.71022799 358.96517198 + H 8 6 5 1.099395855671 118.54709521 179.89950815 + H 9 8 6 1.102141809870 120.07855254 180.04146182 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308519242534 0.00000000 0.00000000 + C 1 2 0 2.791534197624 125.09037292 0.00000000 + C 3 1 2 2.667935030591 120.26553600 0.29186597 + C 4 3 1 2.632352764962 120.49444278 179.94866380 + C 5 4 3 2.673369727127 119.93186118 0.02829942 + O 6 5 4 2.561456894319 122.36680222 180.09301348 + C 6 5 4 2.667838086417 119.96117135 0.03322000 + C 8 6 5 2.635162186033 119.58651621 359.92842608 + H 1 2 3 2.142107991643 121.40030529 180.24023608 + H 4 3 1 2.080254019357 117.67060151 359.96047683 + H 5 4 3 2.083943090395 120.69850370 180.03998646 + H 7 6 5 1.844626884430 108.71022799 358.96517198 + H 8 6 5 2.077557079986 118.54709521 179.89950815 + H 9 8 6 2.082746181399 120.07855254 180.04146182 + + + + ************************************************************ + * 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 ... 2417 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6529 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 868 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 396.052846750425 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.821e-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 ... 73597 +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: 19.9 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9993560881637222 0.00e+00 1.75e-04 9.18e-04 3.82e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -419.9993731105633969 -1.70e-05 5.09e-04 2.72e-03 2.91e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -419.9994142245915327 -4.11e-05 1.01e-04 5.29e-04 1.18e-04 0.1 + 4 -419.9994133357920418 8.89e-07 6.16e-05 3.82e-04 2.53e-04 0.1 + 5 -419.9994147889846090 -1.45e-06 4.37e-05 3.89e-04 4.23e-05 0.1 + 6 -419.9994145898479019 1.99e-07 3.16e-05 3.41e-04 1.16e-04 0.1 + 7 -419.9994148431965186 -2.53e-07 1.41e-05 1.09e-04 1.87e-05 0.1 + 8 -419.9994148157577456 2.74e-08 8.91e-06 7.33e-05 3.88e-05 0.1 + 9 -419.9994148502253211 -3.45e-08 4.71e-06 2.81e-05 4.56e-06 0.1 + 10 -419.9994148505757039 -3.50e-10 2.83e-06 1.94e-05 7.70e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -419.99941484938165 Eh -11428.76511 eV + +Components: +Nuclear Repulsion : 396.05284675042458 Eh 10777.14586 eV +Electronic Energy : -816.05226159980623 Eh -22205.91096 eV +One Electron Energy: -1355.30914614748303 Eh -36879.83680 eV +Two Electron Energy: 539.25688454767680 Eh 14673.92584 eV + +Virial components: +Potential Energy : -836.04490011935468 Eh -22749.93832 eV +Kinetic Energy : 416.04548526997297 Eh 11321.17321 eV +Virial Ratio : 2.00950359929238 + +DFT components: +N(Alpha) : 31.999989539870 electrons +N(Beta) : 31.999989539870 electrons +N(Total) : 63.999979079739 electrons +E(X) : -54.610578627445 Eh +E(C) : -2.145130527582 Eh +E(XC) : -56.755709155028 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5038e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9387e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8277e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9080e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6976e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3420e-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 -0.015288046 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.014702895772 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000381020 0.000026168 -0.000019949 + 2 O : -0.000333797 -0.000096404 -0.000009461 + 3 C : -0.000212387 0.000011136 -0.000010846 + 4 C : -0.000058147 -0.000270110 0.000013878 + 5 C : 0.000199409 -0.000261114 0.000025520 + 6 C : 0.000271931 0.000001244 0.000012775 + 7 O : 0.000380739 -0.000015829 0.000019097 + 8 C : 0.000178713 0.000269997 -0.000008142 + 9 C : -0.000054080 0.000314956 -0.000022061 + 10 H : -0.000111475 0.000012630 -0.000006136 + 11 H : -0.000043117 -0.000111993 0.000004906 + 12 H : 0.000053246 -0.000110044 0.000009249 + 13 H : 0.000078079 -0.000000140 0.000003763 + 14 H : 0.000058987 0.000102446 -0.000003457 + 15 H : -0.000027082 0.000127057 -0.000009137 + +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 ... 0.0010019372 +RMS gradient ... 0.0001493600 +MAX gradient ... 0.0003810195 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000654937 -0.000025784 -0.000502283 + 2 O : 0.000158994 -0.000273232 0.000200016 + 3 C : -0.000095587 -0.000061381 0.000131188 + 4 C : 0.000883479 0.000035005 0.000024344 + 5 C : -0.000175379 0.000188441 -0.000075816 + 6 C : -0.000456409 -0.000014874 0.000024316 + 7 O : 0.000612181 0.000075468 -0.000262486 + 8 C : -0.000731195 -0.000788597 0.000047361 + 9 C : 0.000110599 0.000612429 0.000008055 + 10 H : 0.000934141 0.000130030 0.000173550 + 11 H : -0.000525138 0.000409012 -0.000033126 + 12 H : 0.000171641 0.000341385 -0.000006438 + 13 H : -0.000042609 -0.000190393 0.000218508 + 14 H : 0.000015856 -0.000072399 0.000047530 + 15 H : -0.000205637 -0.000365111 0.000005281 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000454774 -0.0000515224 0.0001149118 + +Norm of the Cartesian gradient ... 0.0023853674 +RMS gradient ... 0.0003555896 +MAX gradient ... 0.0009341406 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.553 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.024 sec ( 4.3%) +RI-J Coulomb gradient .... 0.142 sec ( 25.7%) +XC gradient .... 0.348 sec ( 63.0%) + +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 .... -420.014702896 Eh +Current gradient norm .... 0.002385367 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 .... 0.999638262 +Lowest eigenvalues of augmented Hessian: + -0.000034846 0.008902631 0.016033806 0.025724063 0.026450536 +Length of the computed step .... 0.026904826 +The final length of the internal step .... 0.026904826 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0032869477 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0047865660 RMS(Int)= 1.8799063243 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000017436 +Previously predicted energy change .... -0.000062197 +Actually observed energy change .... -0.000082300 +Ratio of predicted to observed change .... 1.323218596 +New trust radius .... 0.300000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000823003 0.0000050000 NO + RMS gradient 0.0003037636 0.0001000000 NO + MAX gradient 0.0010758046 0.0003000000 NO + RMS step 0.0032869477 0.0020000000 NO + MAX step 0.0166326485 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.38 + Max(Dihed) 0.95 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(O 1,C 0) 1.2216 0.000133 -0.0001 1.2215 + 2. B(C 2,C 0) 1.4772 -0.000433 0.0006 1.4778 + 3. B(C 3,C 2) 1.4118 -0.000352 0.0002 1.4120 + 4. B(C 4,C 3) 1.3930 -0.000199 0.0004 1.3934 + 5. B(C 5,C 4) 1.4147 -0.000512 0.0005 1.4152 + 6. B(O 6,C 5) 1.3555 0.000563 -0.0008 1.3547 + 7. B(C 7,C 5) 1.4118 -0.000157 0.0001 1.4118 + 8. B(C 8,C 7) 1.3945 -0.000406 0.0006 1.3951 + 9. B(C 8,C 2) 1.4113 -0.000491 0.0005 1.4118 + 10. B(H 9,C 0) 1.1336 -0.000255 0.0000 1.1336 + 11. B(H 10,C 3) 1.1008 -0.000062 0.0001 1.1009 + 12. B(H 11,C 4) 1.1028 -0.000210 0.0003 1.1030 + 13. B(H 12,O 6) 0.9761 0.000185 -0.0004 0.9758 + 14. B(H 13,C 7) 1.0994 -0.000054 0.0000 1.0994 + 15. B(H 14,C 8) 1.1021 -0.000214 0.0004 1.1026 + 16. A(O 1,C 0,C 2) 125.09 0.000190 -0.15 124.94 + 17. A(O 1,C 0,H 9) 121.40 0.000885 -0.26 121.14 + 18. A(C 2,C 0,H 9) 113.51 -0.001076 0.38 113.89 + 19. A(C 3,C 2,C 8) 119.17 0.000144 -0.02 119.15 + 20. A(C 0,C 2,C 8) 120.56 -0.000496 0.13 120.69 + 21. A(C 0,C 2,C 3) 120.27 0.000352 -0.10 120.16 + 22. A(C 4,C 3,H 10) 121.83 0.000652 -0.21 121.63 + 23. A(C 2,C 3,C 4) 120.49 0.000079 -0.02 120.47 + 24. A(C 2,C 3,H 10) 117.67 -0.000731 0.23 117.90 + 25. A(C 3,C 4,C 5) 119.93 -0.000080 -0.00 119.93 + 26. A(C 5,C 4,H 11) 119.37 -0.000291 0.11 119.47 + 27. A(C 3,C 4,H 11) 120.70 0.000370 -0.10 120.60 + 28. A(O 6,C 5,C 7) 117.67 0.000356 -0.06 117.62 + 29. A(C 4,C 5,C 7) 119.96 -0.000183 0.07 120.04 + 30. A(C 4,C 5,O 6) 122.37 -0.000172 -0.02 122.35 + 31. A(C 5,O 6,H 12) 108.71 -0.000192 0.16 108.87 + 32. A(C 5,C 7,C 8) 119.59 0.000372 -0.12 119.47 + 33. A(C 8,C 7,H 13) 121.87 -0.000127 0.04 121.91 + 34. A(C 5,C 7,H 13) 118.55 -0.000245 0.07 118.62 + 35. A(C 7,C 8,H 14) 120.08 0.000540 -0.16 119.92 + 36. A(C 2,C 8,C 7) 120.85 -0.000333 0.09 120.94 + 37. A(C 2,C 8,H 14) 119.07 -0.000207 0.07 119.14 + 38. D(C 3,C 2,C 0,H 9) -179.93 -0.000136 -0.01 -179.94 + 39. D(C 8,C 2,C 0,O 1) -179.71 0.000165 -0.13 -179.83 + 40. D(C 3,C 2,C 0,O 1) 0.29 0.000168 -0.12 0.17 + 41. D(C 8,C 2,C 0,H 9) 0.07 -0.000139 -0.02 0.05 + 42. D(C 4,C 3,C 2,C 8) -0.05 -0.000017 0.04 -0.01 + 43. D(H 10,C 3,C 2,C 0) -0.04 -0.000017 0.03 -0.01 + 44. D(C 4,C 3,C 2,C 0) 179.95 -0.000020 0.04 179.99 + 45. D(H 10,C 3,C 2,C 8) 179.96 -0.000014 0.04 180.00 + 46. D(H 11,C 4,C 3,H 10) 0.03 0.000003 -0.04 -0.01 + 47. D(C 5,C 4,C 3,H 10) -179.98 -0.000004 0.00 -179.98 + 48. D(H 11,C 4,C 3,C 2) -179.96 0.000006 -0.05 -180.01 + 49. D(C 5,C 4,C 3,C 2) 0.03 -0.000001 -0.01 0.02 + 50. D(C 7,C 5,C 4,C 3) 0.03 0.000018 -0.05 -0.02 + 51. D(O 6,C 5,C 4,C 3) -179.91 0.000014 -0.10 -180.01 + 52. D(O 6,C 5,C 4,H 11) 0.08 0.000007 -0.06 0.02 + 53. D(C 7,C 5,C 4,H 11) -179.98 0.000011 -0.01 -179.99 + 54. D(H 12,O 6,C 5,C 7) 179.02 -0.000178 0.91 179.93 + 55. D(H 12,O 6,C 5,C 4) -1.03 -0.000175 0.95 -0.08 + 56. D(H 13,C 7,C 5,O 6) -0.16 -0.000023 0.17 0.01 + 57. D(H 13,C 7,C 5,C 4) 179.90 -0.000026 0.12 180.02 + 58. D(C 8,C 7,C 5,O 6) 179.87 -0.000014 0.13 180.00 + 59. D(C 8,C 7,C 5,C 4) -0.07 -0.000017 0.07 0.00 + 60. D(H 14,C 8,C 7,H 13) 0.07 0.000019 -0.07 0.01 + 61. D(H 14,C 8,C 7,C 5) -179.96 0.000009 -0.02 -179.98 + 62. D(C 2,C 8,C 7,H 13) -179.92 0.000009 -0.08 -180.00 + 63. D(C 2,C 8,C 7,C 5) 0.05 -0.000001 -0.04 0.01 + 64. D(H 14,C 8,C 2,C 3) -179.98 0.000008 -0.04 -180.02 + 65. D(H 14,C 8,C 2,C 0) 0.02 0.000011 -0.03 -0.01 + 66. D(C 7,C 8,C 2,C 3) 0.01 0.000018 -0.02 -0.01 + 67. D(C 7,C 8,C 2,C 0) -179.99 0.000021 -0.02 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.394 %) +Internal coordinates : 0.000 s ( 1.307 %) +B/P matrices and projection : 0.000 s (33.798 %) +Hessian update/contruction : 0.000 s (13.850 %) +Making the step : 0.000 s (29.878 %) +Converting the step to Cartesian: 0.000 s ( 2.613 %) +Storing new data : 0.000 s ( 1.655 %) +Checking convergence : 0.000 s ( 1.829 %) +Final printing : 0.000 s (13.589 %) +Total time : 0.001 s + +Time for energy+gradient : 4.184 s +Time for complete geometry iter : 4.692 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.621108 0.072675 -0.130831 + O -3.329959 -0.921651 -0.100320 + C -1.145070 0.062543 -0.059128 + C -0.448482 -1.160833 0.050216 + C 0.943183 -1.177981 0.118015 + C 1.667103 0.037380 0.077757 + O 3.019729 0.077836 0.140346 + C 0.980006 1.265868 -0.031423 + C -0.413441 1.269277 -0.098814 + H -3.069640 1.110115 -0.217718 + H -1.039360 -2.089295 0.079467 + H 1.489380 -2.132461 0.203635 + H 3.359671 -0.833793 0.214334 + H 1.565541 2.195943 -0.061022 + H -0.957553 2.224379 -0.184513 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.953176 0.137335 -0.247235 + 1 O 8.0000 0 15.999 -6.292710 -1.741668 -0.189577 + 2 C 6.0000 0 12.011 -2.163869 0.118189 -0.111735 + 3 C 6.0000 0 12.011 -0.847508 -2.193657 0.094894 + 4 C 6.0000 0 12.011 1.782358 -2.226062 0.223015 + 5 C 6.0000 0 12.011 3.150369 0.070637 0.146940 + 6 O 8.0000 0 15.999 5.706460 0.147089 0.265215 + 7 C 6.0000 0 12.011 1.851943 2.392143 -0.059381 + 8 C 6.0000 0 12.011 -0.781290 2.398586 -0.186732 + 9 H 1.0000 0 1.008 -5.800779 2.097813 -0.411428 + 10 H 1.0000 0 1.008 -1.964107 -3.948194 0.150171 + 11 H 1.0000 0 1.008 2.814520 -4.029768 0.384814 + 12 H 1.0000 0 1.008 6.348858 -1.575640 0.405032 + 13 H 1.0000 0 1.008 2.958443 4.149731 -0.115315 + 14 H 1.0000 0 1.008 -1.809513 4.203468 -0.348678 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221508742611 0.00000000 0.00000000 + C 1 2 0 1.477813245739 124.94693860 0.00000000 + C 3 1 2 1.412033756408 120.16070917 0.17321270 + C 4 3 1 1.393421461590 120.47290185 179.98684076 + C 5 4 3 1.415196985914 119.92960074 0.00000000 + O 6 5 4 1.354676857751 122.35009658 179.98923736 + C 6 5 4 1.411809403278 120.03489436 0.00000000 + C 8 6 5 1.395079319361 119.47023227 0.00000000 + H 1 2 3 1.133583695657 121.14965827 180.12562296 + H 4 3 1 1.100923932934 117.90168519 0.00000000 + H 5 4 3 1.103038494325 120.59564622 179.98916156 + H 7 6 5 0.975757052609 108.87245699 359.91932564 + H 8 6 5 1.099439629243 118.61990068 180.01855631 + H 9 8 6 1.102552762333 119.92041084 180.02009924 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308316993725 0.00000000 0.00000000 + C 1 2 0 2.792662311528 124.94693860 0.00000000 + C 3 1 2 2.668357091463 120.16070917 0.17321270 + C 4 3 1 2.633184951534 120.47290185 179.98684076 + C 5 4 3 2.674334728928 119.92960074 0.00000000 + O 6 5 4 2.559968261110 122.35009658 179.98923736 + C 6 5 4 2.667933125490 120.03489436 0.00000000 + C 8 6 5 2.636317848689 119.47023227 0.00000000 + H 1 2 3 2.142162734670 121.14965827 180.12562296 + H 4 3 1 2.080444727524 117.90168519 0.00000000 + H 5 4 3 2.084440669447 120.59564622 179.98916156 + H 7 6 5 1.843913602674 108.87245699 359.91932564 + H 8 6 5 2.077639800049 118.61990068 180.01855631 + H 9 8 6 2.083522769007 119.92041084 180.02009924 + + + + ************************************************************ + * 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 ... 2416 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6526 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 867 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 396.017301686323 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.831e-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 ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 73597 +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 0.4 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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -419.9993920450677365 0.00e+00 1.47e-04 1.90e-03 3.88e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -419.9994053026431970 -1.33e-05 4.24e-04 5.61e-03 2.81e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -419.9994375894343079 -3.23e-05 6.58e-05 4.76e-04 1.03e-04 0.1 + 4 -419.9994376513389511 -6.19e-08 4.10e-05 2.40e-04 1.34e-04 0.1 + 5 -419.9994378672002426 -2.16e-07 3.41e-05 2.37e-04 6.76e-05 0.1 + 6 -419.9994378801303014 -1.29e-08 2.54e-05 2.59e-04 7.40e-05 0.1 + 7 -419.9994379325249270 -5.24e-08 1.83e-05 1.20e-04 4.10e-05 0.1 + 8 -419.9994379594878069 -2.70e-08 8.50e-06 6.83e-05 1.86e-05 0.1 + 9 -419.9994379627677858 -3.28e-09 7.16e-06 4.30e-05 1.49e-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 : -419.99943797054192 Eh -11428.76573 eV + +Components: +Nuclear Repulsion : 396.01730168632292 Eh 10776.17863 eV +Electronic Energy : -816.01673965686484 Eh -22204.94436 eV +One Electron Energy: -1355.24430579796194 Eh -36878.07241 eV +Two Electron Energy: 539.22756614109710 Eh 14673.12804 eV + +Virial components: +Potential Energy : -836.04008840851156 Eh -22749.80738 eV +Kinetic Energy : 416.04065043796959 Eh 11321.04165 eV +Virial Ratio : 2.00951538636526 + +DFT components: +N(Alpha) : 31.999990909488 electrons +N(Beta) : 31.999990909488 electrons +N(Total) : 63.999981818975 electrons +E(X) : -54.609577741396 Eh +E(C) : -2.145048968605 Eh +E(XC) : -56.754626710001 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.2800e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3044e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1643e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8140e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4941e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5080e-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: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015284600 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.014722570362 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000381220 0.000026093 -0.000020017 + 2 O : -0.000333440 -0.000096564 -0.000009722 + 3 C : -0.000212660 0.000011239 -0.000010961 + 4 C : -0.000058792 -0.000269972 0.000013826 + 5 C : 0.000199338 -0.000261231 0.000025709 + 6 C : 0.000271810 0.000001318 0.000012994 + 7 O : 0.000380787 -0.000015769 0.000019335 + 8 C : 0.000178798 0.000270333 -0.000008164 + 9 C : -0.000053456 0.000315228 -0.000022206 + 10 H : -0.000111366 0.000012357 -0.000006132 + 11 H : -0.000043034 -0.000111978 0.000004875 + 12 H : 0.000053099 -0.000110153 0.000009371 + 13 H : 0.000078066 -0.000000400 0.000003795 + 14 H : 0.000058963 0.000102330 -0.000003504 + 15 H : -0.000026893 0.000127170 -0.000009200 + +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 ... 0.0010021265 +RMS gradient ... 0.0001493882 +MAX gradient ... 0.0003812199 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000570232 0.000046697 -0.000269541 + 2 O : 0.000360403 0.000130292 0.000092491 + 3 C : 0.000003869 -0.000386823 0.000097858 + 4 C : 0.000195888 0.000022986 0.000013460 + 5 C : 0.000153059 -0.000132543 -0.000017435 + 6 C : -0.000240890 0.000396568 -0.000017770 + 7 O : -0.000107993 -0.000350682 -0.000002450 + 8 C : 0.000107886 -0.000161839 0.000021692 + 9 C : 0.000059471 0.000213149 -0.000001905 + 10 H : 0.000211611 -0.000051301 0.000087811 + 11 H : -0.000240477 0.000091940 -0.000012750 + 12 H : 0.000089477 0.000056733 0.000008513 + 13 H : 0.000059803 0.000149469 0.000012653 + 14 H : 0.000055107 0.000006558 -0.000007606 + 15 H : -0.000136982 -0.000031205 -0.000005020 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000459892 -0.0000567899 0.0001302841 + +Norm of the Cartesian gradient ... 0.0011892837 +RMS gradient ... 0.0001772879 +MAX gradient ... 0.0005702324 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.549 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 3.7%) +RI-J Coulomb gradient .... 0.143 sec ( 26.0%) +XC gradient .... 0.349 sec ( 63.6%) + +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 .... -420.014722570 Eh +Current gradient norm .... 0.001189284 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 .... 0.999991647 +Lowest eigenvalues of augmented Hessian: + -0.000002670 0.009022244 0.016030086 0.025725136 0.026451264 +Length of the computed step .... 0.004087230 +The final length of the internal step .... 0.004087230 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004993346 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008625960 RMS(Int)= 1.0855450545 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001335 +Previously predicted energy change .... -0.000017436 +Actually observed energy change .... -0.000019675 +Ratio of predicted to observed change .... 1.128400788 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000196746 0.0000050000 NO + RMS gradient 0.0001080625 0.0001000000 NO + MAX gradient 0.0003145700 0.0003000000 NO + RMS step 0.0004993346 0.0020000000 YES + MAX step 0.0013817459 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.08 + Max(Dihed) 0.07 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(O 1,C 0) 1.2215 -0.000315 0.0002 1.2217 + 2. B(C 2,C 0) 1.4778 0.000003 0.0001 1.4779 + 3. B(C 3,C 2) 1.4120 -0.000093 0.0001 1.4121 + 4. B(C 4,C 3) 1.3934 0.000071 -0.0000 1.3934 + 5. B(C 5,C 4) 1.4152 -0.000015 0.0001 1.4153 + 6. B(O 6,C 5) 1.3547 -0.000054 0.0000 1.3547 + 7. B(C 7,C 5) 1.4118 -0.000152 0.0001 1.4120 + 8. B(C 8,C 7) 1.3951 0.000045 0.0000 1.3951 + 9. B(C 8,C 2) 1.4118 0.000097 -0.0000 1.4117 + 10. B(H 9,C 0) 1.1336 -0.000136 0.0002 1.1338 + 11. B(H 10,C 3) 1.1009 0.000051 -0.0001 1.1009 + 12. B(H 11,C 4) 1.1030 -0.000004 0.0000 1.1031 + 13. B(H 12,O 6) 0.9758 -0.000116 0.0001 0.9758 + 14. B(H 13,C 7) 1.0994 0.000035 -0.0000 1.0994 + 15. B(H 14,C 8) 1.1026 0.000041 -0.0000 1.1025 + 16. A(O 1,C 0,C 2) 124.95 -0.000217 0.01 124.96 + 17. A(O 1,C 0,H 9) 121.15 0.000298 -0.08 121.07 + 18. A(C 2,C 0,H 9) 113.90 -0.000081 0.06 113.97 + 19. A(C 3,C 2,C 8) 119.15 0.000093 -0.02 119.13 + 20. A(C 0,C 2,C 8) 120.69 -0.000172 0.04 120.73 + 21. A(C 0,C 2,C 3) 120.16 0.000079 -0.02 120.14 + 22. A(C 4,C 3,H 10) 121.63 0.000276 -0.07 121.55 + 23. A(C 2,C 3,C 4) 120.47 -0.000022 -0.00 120.47 + 24. A(C 2,C 3,H 10) 117.90 -0.000254 0.07 117.98 + 25. A(C 3,C 4,C 5) 119.93 -0.000114 0.02 119.95 + 26. A(C 5,C 4,H 11) 119.47 -0.000051 0.02 119.50 + 27. A(C 3,C 4,H 11) 120.60 0.000166 -0.04 120.56 + 28. A(O 6,C 5,C 7) 117.62 0.000073 -0.01 117.60 + 29. A(C 4,C 5,C 7) 120.03 0.000181 -0.02 120.02 + 30. A(C 4,C 5,O 6) 122.35 -0.000254 0.03 122.38 + 31. A(C 5,O 6,H 12) 108.87 0.000198 -0.01 108.86 + 32. A(C 5,C 7,C 8) 119.47 -0.000055 -0.00 119.47 + 33. A(C 8,C 7,H 13) 121.91 0.000074 -0.01 121.90 + 34. A(C 5,C 7,H 13) 118.62 -0.000019 0.01 118.63 + 35. A(C 7,C 8,H 14) 119.92 0.000180 -0.05 119.87 + 36. A(C 2,C 8,C 7) 120.94 -0.000083 0.02 120.96 + 37. A(C 2,C 8,H 14) 119.14 -0.000097 0.03 119.16 + 38. D(C 3,C 2,C 0,H 9) -179.94 -0.000073 0.05 -179.90 + 39. D(C 8,C 2,C 0,O 1) -179.83 0.000078 -0.07 -179.90 + 40. D(C 3,C 2,C 0,O 1) 0.17 0.000082 -0.07 0.10 + 41. D(C 8,C 2,C 0,H 9) 0.05 -0.000078 0.05 0.10 + 42. D(C 4,C 3,C 2,C 8) -0.01 -0.000004 0.01 0.00 + 43. D(H 10,C 3,C 2,C 0) -0.01 -0.000006 0.01 0.00 + 44. D(C 4,C 3,C 2,C 0) 179.99 -0.000008 0.01 180.00 + 45. D(H 10,C 3,C 2,C 8) 180.00 -0.000002 0.01 180.00 + 46. D(H 11,C 4,C 3,H 10) -0.01 -0.000003 0.00 -0.01 + 47. D(C 5,C 4,C 3,H 10) -179.98 0.000002 -0.01 -179.99 + 48. D(H 11,C 4,C 3,C 2) 179.99 -0.000001 0.00 179.99 + 49. D(C 5,C 4,C 3,C 2) 0.02 0.000005 -0.01 0.01 + 50. D(C 7,C 5,C 4,C 3) -0.02 -0.000004 0.00 -0.02 + 51. D(O 6,C 5,C 4,C 3) 179.99 -0.000002 -0.00 179.99 + 52. D(O 6,C 5,C 4,H 11) 0.02 0.000004 -0.01 0.01 + 53. D(C 7,C 5,C 4,H 11) -179.99 0.000001 -0.01 -180.00 + 54. D(H 12,O 6,C 5,C 7) 179.93 -0.000013 0.05 179.98 + 55. D(H 12,O 6,C 5,C 4) -0.08 -0.000016 0.06 -0.02 + 56. D(H 13,C 7,C 5,O 6) 0.01 0.000004 0.01 0.02 + 57. D(H 13,C 7,C 5,C 4) -179.98 0.000006 0.00 -179.98 + 58. D(C 8,C 7,C 5,O 6) 179.99 0.000001 0.01 180.00 + 59. D(C 8,C 7,C 5,C 4) 0.00 0.000003 0.00 0.01 + 60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 -0.00 0.00 + 61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.00 -179.98 + 62. D(C 2,C 8,C 7,H 13) 180.00 -0.000005 -0.00 179.99 + 63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 -0.00 0.01 + 64. D(H 14,C 8,C 2,C 3) 179.98 -0.000001 -0.00 179.98 + 65. D(H 14,C 8,C 2,C 0) -0.01 0.000004 -0.01 -0.02 + 66. D(C 7,C 8,C 2,C 3) -0.01 0.000002 -0.00 -0.01 + 67. D(C 7,C 8,C 2,C 0) 180.00 0.000007 -0.01 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.104 %) +Internal coordinates : 0.000 s ( 1.165 %) +B/P matrices and projection : 0.001 s (33.231 %) +Hessian update/contruction : 0.000 s (12.569 %) +Making the step : 0.000 s (28.755 %) +Converting the step to Cartesian: 0.000 s ( 2.636 %) +Storing new data : 0.000 s ( 1.594 %) +Checking convergence : 0.000 s ( 2.146 %) +Final printing : 0.000 s (16.616 %) +Total time : 0.002 s + +Time for energy+gradient : 3.969 s +Time for complete geometry iter : 4.485 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.621339 0.072628 -0.130374 + O -3.330169 -0.921937 -0.100937 + C -1.145230 0.062946 -0.058953 + C -0.448692 -1.160588 0.050360 + C 0.942964 -1.177852 0.118188 + C 1.667397 0.037282 0.077861 + O 3.020023 0.077965 0.140512 + C 0.980336 1.265946 -0.031399 + C -0.413158 1.269370 -0.098697 + H -3.071397 1.109548 -0.218131 + H -1.038427 -2.089702 0.079654 + H 1.488451 -2.132780 0.203740 + H 3.359969 -0.833811 0.213690 + H 1.565730 2.196055 -0.061133 + H -0.956459 2.224930 -0.184381 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.953613 0.137248 -0.246371 + 1 O 8.0000 0 15.999 -6.293108 -1.742208 -0.190742 + 2 C 6.0000 0 12.011 -2.164170 0.118951 -0.111405 + 3 C 6.0000 0 12.011 -0.847905 -2.193193 0.095167 + 4 C 6.0000 0 12.011 1.781944 -2.225818 0.223343 + 5 C 6.0000 0 12.011 3.150923 0.070452 0.147135 + 6 O 8.0000 0 15.999 5.707016 0.147333 0.265530 + 7 C 6.0000 0 12.011 1.852566 2.392292 -0.059336 + 8 C 6.0000 0 12.011 -0.780755 2.398762 -0.186510 + 9 H 1.0000 0 1.008 -5.804099 2.096742 -0.412208 + 10 H 1.0000 0 1.008 -1.962343 -3.948965 0.150524 + 11 H 1.0000 0 1.008 2.812764 -4.030370 0.385012 + 12 H 1.0000 0 1.008 6.349421 -1.575675 0.403816 + 13 H 1.0000 0 1.008 2.958801 4.149943 -0.115525 + 14 H 1.0000 0 1.008 -1.807445 4.204508 -0.348429 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221665556285 0.00000000 0.00000000 + C 1 2 0 1.477868011460 124.96164250 0.00000000 + C 3 1 2 1.412143326601 120.13763224 0.10002008 + C 4 3 1 1.393414801143 120.47280036 179.99947034 + C 5 4 3 1.415266647968 119.94701796 0.00000000 + O 6 5 4 1.354687308647 122.38179074 179.98619061 + C 6 5 4 1.411951563234 120.01737723 0.00000000 + C 8 6 5 1.395121731930 119.46580844 0.00000000 + H 1 2 3 1.133779702399 121.07116742 179.99816376 + H 4 3 1 1.100863303062 117.97509715 0.00000000 + H 5 4 3 1.103069096183 120.55694939 179.99116615 + H 7 6 5 0.975835303066 108.85910776 0.00000000 + H 8 6 5 1.099396358832 118.63230793 180.02104200 + H 9 8 6 1.102547773558 119.87234778 180.01667033 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308613328623 0.00000000 0.00000000 + C 1 2 0 2.792765803742 124.96164250 0.00000000 + C 3 1 2 2.668564149120 120.13763224 0.10002008 + C 4 3 1 2.633172365113 120.47280036 179.99947034 + C 5 4 3 2.674466371132 119.94701796 0.00000000 + O 6 5 4 2.559988010442 122.38179074 179.98619061 + C 6 5 4 2.668201768874 120.01737723 0.00000000 + C 8 6 5 2.636397996830 119.46580844 0.00000000 + H 1 2 3 2.142533133733 121.07116742 179.99816376 + H 4 3 1 2.080330153671 117.97509715 0.00000000 + H 5 4 3 2.084498498578 120.55694939 179.99116615 + H 7 6 5 1.844061474606 108.85910776 0.00000000 + H 8 6 5 2.077558030822 118.63230793 180.02104200 + H 9 8 6 2.083513341590 119.87234778 180.01667033 + + + + ************************************************************ + * 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 ... 2416 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6526 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 867 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 395.991943401418 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.831e-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 ... 73597 +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 0.4 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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -419.9994399127529618 0.00e+00 9.07e-05 5.85e-04 4.17e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -419.9994408899128189 -9.77e-07 3.39e-05 2.67e-04 3.81e-05 0.1 + 3 -419.9994408196179734 7.03e-08 2.89e-05 3.76e-04 1.29e-04 0.1 + 4 -419.9994409572577183 -1.38e-07 1.65e-05 1.04e-04 2.71e-05 0.1 + 5 -419.9994409560155759 1.24e-09 7.80e-06 5.89e-05 2.42e-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 : -419.99944097193799 Eh -11428.76582 eV + +Components: +Nuclear Repulsion : 395.99194340141781 Eh 10775.48860 eV +Electronic Energy : -815.99138437335580 Eh -22204.25441 eV +One Electron Energy: -1355.19410045189375 Eh -36876.70625 eV +Two Electron Energy: 539.20271607853795 Eh 14672.45184 eV + +Virial components: +Potential Energy : -836.03826931043113 Eh -22749.75788 eV +Kinetic Energy : 416.03882833849315 Eh 11320.99207 eV +Virial Ratio : 2.00951981489147 + +DFT components: +N(Alpha) : 31.999991179621 electrons +N(Beta) : 31.999991179621 electrons +N(Total) : 63.999982359242 electrons +E(X) : -54.609167173518 Eh +E(C) : -2.145015623927 Eh +E(XC) : -56.754182797444 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.2421e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.8853e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.8032e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.8611e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4247e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.9858e-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: 9.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.015283378 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.014724349484 +------------------------- -------------------- + + + + ************************************************************ + * 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 C : -0.000381279 0.000026068 -0.000019960 + 2 O : -0.000333416 -0.000096508 -0.000009821 + 3 C : -0.000212670 0.000011297 -0.000010936 + 4 C : -0.000058817 -0.000269903 0.000013858 + 5 C : 0.000199231 -0.000261235 0.000025723 + 6 C : 0.000271823 0.000001309 0.000012989 + 7 O : 0.000380787 -0.000015768 0.000019319 + 8 C : 0.000178751 0.000270329 -0.000008184 + 9 C : -0.000053339 0.000315216 -0.000022182 + 10 H : -0.000111340 0.000012292 -0.000006142 + 11 H : -0.000042946 -0.000112026 0.000004883 + 12 H : 0.000053042 -0.000110203 0.000009377 + 13 H : 0.000078067 -0.000000382 0.000003788 + 14 H : 0.000058953 0.000102319 -0.000003515 + 15 H : -0.000026845 0.000127196 -0.000009197 + +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 ... 0.0010020850 +RMS gradient ... 0.0001493820 +MAX gradient ... 0.0003812792 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000253491 0.000054812 0.000001817 + 2 O : 0.000133540 0.000033963 -0.000015647 + 3 C : 0.000055229 -0.000208269 0.000020649 + 4 C : 0.000091425 -0.000043325 0.000009968 + 5 C : 0.000045093 -0.000131699 -0.000000950 + 6 C : -0.000125056 0.000251249 -0.000015968 + 7 O : -0.000088139 -0.000194096 0.000009413 + 8 C : 0.000139029 0.000024025 0.000012170 + 9 C : 0.000030942 0.000087498 -0.000005475 + 10 H : 0.000016570 -0.000011247 -0.000002053 + 11 H : -0.000116647 0.000043559 -0.000008238 + 12 H : 0.000052094 0.000013914 0.000005203 + 13 H : 0.000058819 0.000086144 0.000002214 + 14 H : 0.000033294 -0.000004867 -0.000008405 + 15 H : -0.000072703 -0.000001661 -0.000004697 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000142428 -0.0000705749 0.0001336915 + +Norm of the Cartesian gradient ... 0.0005938196 +RMS gradient ... 0.0000885214 +MAX gradient ... 0.0002534915 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.583 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 3.5%) +RI-J Coulomb gradient .... 0.142 sec ( 24.3%) +XC gradient .... 0.387 sec ( 66.4%) + +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 .... -420.014724349 Eh +Current gradient norm .... 0.000593820 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 .... 0.999996248 +Lowest eigenvalues of augmented Hessian: + -0.000000903 0.008980348 0.016106470 0.025695319 0.026451042 +Length of the computed step .... 0.002739486 +The final length of the internal step .... 0.002739486 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003346815 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0005196949 RMS(Int)= 1.5351495490 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000452 +Previously predicted energy change .... -0.000001335 +Actually observed energy change .... -0.000001779 +Ratio of predicted to observed change .... 1.332840165 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000017791 0.0000050000 YES + RMS gradient 0.0000566800 0.0001000000 YES + MAX gradient 0.0001545641 0.0003000000 YES + RMS step 0.0003346815 0.0020000000 YES + MAX step 0.0008589960 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.05 + Max(Dihed) 0.05 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(O 1,C 0) 1.2217 -0.000107 0.0001 1.2217 + 2. B(C 2,C 0) 1.4779 0.000104 -0.0001 1.4777 + 3. B(C 3,C 2) 1.4121 -0.000003 0.0000 1.4122 + 4. B(C 4,C 3) 1.3934 0.000039 -0.0000 1.3934 + 5. B(C 5,C 4) 1.4153 0.000082 -0.0001 1.4152 + 6. B(O 6,C 5) 1.3547 -0.000033 0.0000 1.3547 + 7. B(C 7,C 5) 1.4120 -0.000056 0.0001 1.4121 + 8. B(C 8,C 7) 1.3951 0.000075 -0.0001 1.3951 + 9. B(C 8,C 2) 1.4117 0.000115 -0.0001 1.4116 + 10. B(H 9,C 0) 1.1338 -0.000015 0.0001 1.1339 + 11. B(H 10,C 3) 1.1009 0.000026 -0.0000 1.1008 + 12. B(H 11,C 4) 1.1031 0.000014 0.0000 1.1031 + 13. B(H 12,O 6) 0.9758 -0.000058 0.0001 0.9759 + 14. B(H 13,C 7) 1.0994 0.000014 -0.0000 1.0994 + 15. B(H 14,C 8) 1.1025 0.000035 -0.0000 1.1025 + 16. A(O 1,C 0,C 2) 124.96 -0.000123 0.03 124.99 + 17. A(O 1,C 0,H 9) 121.07 0.000075 -0.03 121.04 + 18. A(C 2,C 0,H 9) 113.97 0.000048 0.01 113.98 + 19. A(C 3,C 2,C 8) 119.13 0.000054 -0.01 119.12 + 20. A(C 0,C 2,C 8) 120.73 -0.000059 0.02 120.75 + 21. A(C 0,C 2,C 3) 120.14 0.000005 -0.01 120.13 + 22. A(C 4,C 3,H 10) 121.55 0.000142 -0.05 121.50 + 23. A(C 2,C 3,C 4) 120.47 -0.000026 0.00 120.48 + 24. A(C 2,C 3,H 10) 117.98 -0.000116 0.04 118.02 + 25. A(C 3,C 4,C 5) 119.95 -0.000061 0.02 119.96 + 26. A(C 5,C 4,H 11) 119.50 -0.000022 0.01 119.51 + 27. A(C 3,C 4,H 11) 120.56 0.000083 -0.03 120.53 + 28. A(O 6,C 5,C 7) 117.60 0.000001 -0.01 117.60 + 29. A(C 4,C 5,C 7) 120.02 0.000132 -0.03 119.99 + 30. A(C 4,C 5,O 6) 122.38 -0.000133 0.03 122.42 + 31. A(C 5,O 6,H 12) 108.86 0.000155 -0.04 108.82 + 32. A(C 5,C 7,C 8) 119.47 -0.000082 0.01 119.48 + 33. A(C 8,C 7,H 13) 121.90 0.000075 -0.02 121.89 + 34. A(C 5,C 7,H 13) 118.63 0.000008 0.00 118.64 + 35. A(C 7,C 8,H 14) 119.87 0.000073 -0.03 119.84 + 36. A(C 2,C 8,C 7) 120.96 -0.000016 0.01 120.97 + 37. A(C 2,C 8,H 14) 119.16 -0.000057 0.02 119.18 + 38. D(C 3,C 2,C 0,H 9) -179.90 0.000004 0.03 -179.87 + 39. D(C 8,C 2,C 0,O 1) -179.90 -0.000019 0.04 -179.86 + 40. D(C 3,C 2,C 0,O 1) 0.10 -0.000014 0.02 0.12 + 41. D(C 8,C 2,C 0,H 9) 0.10 -0.000001 0.05 0.15 + 42. D(C 4,C 3,C 2,C 8) 0.00 0.000001 -0.00 0.00 + 43. D(H 10,C 3,C 2,C 0) 0.00 -0.000004 0.02 0.02 + 44. D(C 4,C 3,C 2,C 0) 180.00 -0.000004 0.02 180.02 + 45. D(H 10,C 3,C 2,C 8) -180.00 0.000001 -0.00 -180.00 + 46. D(H 11,C 4,C 3,H 10) -0.01 -0.000002 0.01 -0.01 + 47. D(C 5,C 4,C 3,H 10) -179.99 -0.000000 0.00 -179.99 + 48. D(H 11,C 4,C 3,C 2) 179.99 -0.000002 0.01 180.00 + 49. D(C 5,C 4,C 3,C 2) 0.01 -0.000000 -0.00 0.01 + 50. D(C 7,C 5,C 4,C 3) -0.02 -0.000002 0.00 -0.01 + 51. D(O 6,C 5,C 4,C 3) 179.99 -0.000000 0.00 179.99 + 52. D(O 6,C 5,C 4,H 11) 0.01 0.000001 -0.01 0.00 + 53. D(C 7,C 5,C 4,H 11) -180.00 -0.000000 -0.00 -180.00 + 54. D(H 12,O 6,C 5,C 7) 179.98 -0.000001 0.04 180.02 + 55. D(H 12,O 6,C 5,C 4) -0.02 -0.000003 0.04 0.02 + 56. D(H 13,C 7,C 5,O 6) 0.02 0.000005 -0.01 0.01 + 57. D(H 13,C 7,C 5,C 4) -179.98 0.000007 -0.02 -179.99 + 58. D(C 8,C 7,C 5,O 6) -180.00 0.000002 -0.00 -180.00 + 59. D(C 8,C 7,C 5,C 4) 0.01 0.000003 -0.01 0.00 + 60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 0.00 0.01 + 61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.01 -179.99 + 62. D(C 2,C 8,C 7,H 13) 179.99 -0.000006 0.02 180.01 + 63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 0.01 0.01 + 64. D(H 14,C 8,C 2,C 3) 179.98 -0.000003 0.01 179.99 + 65. D(H 14,C 8,C 2,C 0) -0.02 0.000002 -0.01 -0.03 + 66. D(C 7,C 8,C 2,C 3) -0.01 0.000001 -0.00 -0.02 + 67. D(C 7,C 8,C 2,C 0) 179.99 0.000005 -0.02 179.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.469 %) +Internal coordinates : 0.000 s ( 0.438 %) +B/P matrices and projection : 0.000 s (10.923 %) +Hessian update/contruction : 0.002 s (68.920 %) +Making the step : 0.000 s (11.330 %) +Converting the step to Cartesian: 0.000 s ( 1.221 %) +Storing new data : 0.000 s ( 0.720 %) +Checking convergence : 0.000 s ( 0.595 %) +Final printing : 0.000 s ( 5.321 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.621354 0.072548 -0.130339 + O -3.330573 -0.921822 -0.100239 + C -1.145361 0.063104 -0.059157 + C -0.448733 -1.160426 0.050246 + C 0.942877 -1.177710 0.118213 + C 1.667649 0.037161 0.077968 + O 3.020274 0.078227 0.140731 + C 0.980321 1.265797 -0.031320 + C -0.413100 1.269294 -0.098814 + H -3.071741 1.109373 -0.218711 + H -1.037662 -2.089994 0.079569 + H 1.487884 -2.132916 0.203743 + H 3.359902 -0.833798 0.213294 + H 1.565475 2.196039 -0.060772 + H -0.955859 2.225123 -0.184410 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.953641 0.137095 -0.246304 + 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189425 + 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111790 + 3 C 6.0000 0 12.011 -0.847983 -2.192888 0.094950 + 4 C 6.0000 0 12.011 1.781779 -2.225548 0.223389 + 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 + 6 O 8.0000 0 15.999 5.707491 0.147827 0.265943 + 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059185 + 8 C 6.0000 0 12.011 -0.780646 2.398619 -0.186732 + 9 H 1.0000 0 1.008 -5.804749 2.096412 -0.413305 + 10 H 1.0000 0 1.008 -1.960896 -3.949516 0.150363 + 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 + 12 H 1.0000 0 1.008 6.349295 -1.575651 0.403068 + 13 H 1.0000 0 1.008 2.958319 4.149913 -0.114843 + 14 H 1.0000 0 1.008 -1.806311 4.204873 -0.348484 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221748027378 0.00000000 0.00000000 + C 1 2 0 1.477738338919 124.98918127 0.00000000 + C 3 1 2 1.412191469846 120.13118071 0.12476046 + C 4 3 1 1.393376160180 120.47724098 180.01587855 + C 5 4 3 1.415211861965 119.96332724 0.00000000 + O 6 5 4 1.354703326761 122.41508463 179.98619375 + C 6 5 4 1.412059089533 119.98989197 0.00000000 + C 8 6 5 1.395059252442 119.47935685 0.00000000 + H 1 2 3 1.133872035143 121.03566558 179.99442949 + H 4 3 1 1.100814289839 118.01987040 0.00000000 + H 5 4 3 1.103071941749 120.52925909 179.99611879 + H 7 6 5 0.975911113067 108.81980216 0.00000000 + H 8 6 5 1.099373892063 118.63545317 180.00560575 + H 9 8 6 1.102507113694 119.84438962 180.01109721 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308769176404 0.00000000 0.00000000 + C 1 2 0 2.792520758153 124.98918127 0.00000000 + C 3 1 2 2.668655126669 120.13118071 0.12476046 + C 4 3 1 2.633099344274 120.47724098 180.01587855 + C 5 4 3 2.674362840591 119.96332724 0.00000000 + O 6 5 4 2.560018280291 122.41508463 179.98619375 + C 6 5 4 2.668404964132 119.98989197 0.00000000 + C 8 6 5 2.636279927708 119.47935685 0.00000000 + H 1 2 3 2.142707617333 121.03566558 179.99442949 + H 4 3 1 2.080237532103 118.01987040 0.00000000 + H 5 4 3 2.084503875918 120.52925909 179.99611879 + H 7 6 5 1.844204734747 108.81980216 0.00000000 + H 8 6 5 2.077515574781 118.63545317 180.00560575 + H 9 8 6 2.083436505582 119.84438962 180.01109721 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 ... 2416 +Total number of primitive shell pairs ... 9726 +Primitive shell pairs kept ... 6527 + la=0 lb=0: 715 shell pairs + la=1 lb=0: 867 shell pairs + la=1 lb=1: 280 shell pairs + la=2 lb=0: 315 shell pairs + la=2 lb=1: 198 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 = 6.66 + MB left = 4089.34 + 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= 395.985157874142 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.830e-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 ... 73596 +Total number of batches ... 1157 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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 .... 395.9851578741 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: 9.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -419.9994412241401847 0.00e+00 7.18e-05 6.39e-04 3.04e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -419.9994417640431834 -5.40e-07 2.65e-05 1.44e-04 3.00e-05 0.1 + 3 -419.9994417082083942 5.58e-08 2.19e-05 2.89e-04 9.42e-05 0.1 + 4 -419.9994418078082958 -9.96e-08 1.34e-05 1.41e-04 2.08e-05 0.1 + 5 -419.9994417981495758 9.66e-09 7.04e-06 4.82e-05 3.13e-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 : -419.99944181522363 Eh -11428.76584 eV + +Components: +Nuclear Repulsion : 395.98515787414163 Eh 10775.30395 eV +Electronic Energy : -815.98459968936527 Eh -22204.06979 eV +One Electron Energy: -1355.18026133417402 Eh -36876.32967 eV +Two Electron Energy: 539.19566164480875 Eh 14672.25988 eV + +Virial components: +Potential Energy : -836.03854102568164 Eh -22749.76528 eV +Kinetic Energy : 416.03909921045801 Eh 11320.99944 eV +Virial Ratio : 2.00951915964697 + +DFT components: +N(Alpha) : 31.999991304869 electrons +N(Beta) : 31.999991304869 electrons +N(Total) : 63.999982609739 electrons +E(X) : -54.609188655429 Eh +E(C) : -2.145013637649 Eh +E(XC) : -56.754202293078 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.6587e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8173e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.0433e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8733e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.1340e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4230e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.813110 -511.9307 + 1 2.0000 -18.744285 -510.0579 + 2 2.0000 -9.981080 -271.5990 + 3 2.0000 -9.970843 -271.3204 + 4 2.0000 -9.922688 -270.0101 + 5 2.0000 -9.919998 -269.9369 + 6 2.0000 -9.919605 -269.9262 + 7 2.0000 -9.914301 -269.7818 + 8 2.0000 -9.908829 -269.6330 + 9 2.0000 -0.986517 -26.8445 + 10 2.0000 -0.930205 -25.3122 + 11 2.0000 -0.782949 -21.3051 + 12 2.0000 -0.687998 -18.7214 + 13 2.0000 -0.686691 -18.6858 + 14 2.0000 -0.589967 -16.0538 + 15 2.0000 -0.570895 -15.5348 + 16 2.0000 -0.512328 -13.9412 + 17 2.0000 -0.506816 -13.7912 + 18 2.0000 -0.458419 -12.4742 + 19 2.0000 -0.419886 -11.4257 + 20 2.0000 -0.399793 -10.8789 + 21 2.0000 -0.388617 -10.5748 + 22 2.0000 -0.385299 -10.4845 + 23 2.0000 -0.381067 -10.3694 + 24 2.0000 -0.353714 -9.6251 + 25 2.0000 -0.352241 -9.5850 + 26 2.0000 -0.343038 -9.3345 + 27 2.0000 -0.308261 -8.3882 + 28 2.0000 -0.303263 -8.2522 + 29 2.0000 -0.247288 -6.7290 + 30 2.0000 -0.215887 -5.8746 + 31 2.0000 -0.202589 -5.5127 + 32 0.0000 -0.087857 -2.3907 + 33 0.0000 -0.055407 -1.5077 + 34 0.0000 0.004260 0.1159 + 35 0.0000 0.006989 0.1902 + 36 0.0000 0.041715 1.1351 + 37 0.0000 0.060814 1.6548 + 38 0.0000 0.089081 2.4240 + 39 0.0000 0.106509 2.8983 + 40 0.0000 0.112694 3.0665 + 41 0.0000 0.124345 3.3836 + 42 0.0000 0.173652 4.7253 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.127836 + 1 O : -0.177749 + 2 C : -0.018995 + 3 C : 0.002603 + 4 C : -0.038735 + 5 C : 0.123048 + 6 O : -0.143963 + 7 C : -0.016358 + 8 C : -0.001632 + 9 H : -0.024812 + 10 H : 0.006768 + 11 H : -0.015558 + 12 H : 0.180409 + 13 H : -0.000767 + 14 H : -0.002093 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.171793 s : 3.171793 + pz : 0.810503 p : 2.619294 + px : 0.920647 + py : 0.888144 + dz2 : 0.004046 d : 0.081078 + dxz : 0.009750 + dyz : 0.009365 + dx2y2 : 0.036472 + dxy : 0.021445 + + 1 O s : 3.757338 s : 3.757338 + pz : 1.301635 p : 4.403345 + px : 1.638288 + py : 1.463422 + dz2 : 0.001827 d : 0.017066 + dxz : 0.001900 + dyz : 0.003519 + dx2y2 : 0.004260 + dxy : 0.005561 + + 2 C s : 3.058693 s : 3.058693 + pz : 1.036578 p : 2.924104 + px : 0.925473 + py : 0.962053 + dz2 : 0.002839 d : 0.036198 + dxz : 0.003763 + dyz : 0.005908 + dx2y2 : 0.012728 + dxy : 0.010961 + + 3 C s : 3.252565 s : 3.252565 + pz : 0.924342 p : 2.712998 + px : 0.878624 + py : 0.910032 + dz2 : 0.002236 d : 0.031834 + dxz : 0.006093 + dyz : 0.003232 + dx2y2 : 0.009390 + dxy : 0.010884 + + 4 C s : 3.211869 s : 3.211869 + pz : 1.063842 p : 2.797454 + px : 0.904941 + py : 0.828671 + dz2 : 0.002359 d : 0.029413 + dxz : 0.004808 + dyz : 0.002864 + dx2y2 : 0.007615 + dxy : 0.011768 + + 5 C s : 2.987231 s : 2.987231 + pz : 0.960157 p : 2.816469 + px : 0.811059 + py : 1.045252 + dz2 : 0.005189 d : 0.073252 + dxz : 0.017176 + dyz : 0.006739 + dx2y2 : 0.023922 + dxy : 0.020227 + + 6 O s : 3.680524 s : 3.680524 + pz : 1.776429 p : 4.449700 + px : 1.293686 + py : 1.379585 + dz2 : 0.001970 d : 0.013738 + dxz : 0.002434 + dyz : 0.000785 + dx2y2 : 0.005703 + dxy : 0.002846 + + 7 C s : 3.241899 s : 3.241899 + pz : 1.034477 p : 2.745625 + px : 0.857295 + py : 0.853853 + dz2 : 0.002327 d : 0.028834 + dxz : 0.004670 + dyz : 0.002984 + dx2y2 : 0.007591 + dxy : 0.011262 + + 8 C s : 3.228522 s : 3.228522 + pz : 0.953923 p : 2.741105 + px : 0.900511 + py : 0.886671 + dz2 : 0.002199 d : 0.032005 + dxz : 0.006314 + dyz : 0.003124 + dx2y2 : 0.009352 + dxy : 0.011017 + + 9 H s : 1.006276 s : 1.006276 + pz : 0.002572 p : 0.018537 + px : 0.004590 + py : 0.011375 + + 10 H s : 0.970329 s : 0.970329 + pz : 0.004397 p : 0.022904 + px : 0.007375 + py : 0.011132 + + 11 H s : 0.992915 s : 0.992915 + pz : 0.005434 p : 0.022643 + px : 0.005653 + py : 0.011556 + + 12 H s : 0.751193 s : 0.751193 + pz : 0.017857 p : 0.068397 + px : 0.017246 + py : 0.033294 + + 13 H s : 0.978134 s : 0.978134 + pz : 0.005026 p : 0.022633 + px : 0.006504 + py : 0.011103 + + 14 H s : 0.979559 s : 0.979559 + pz : 0.004720 p : 0.022534 + px : 0.006220 + py : 0.011594 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.081046 + 1 O : -0.134591 + 2 C : -0.105222 + 3 C : 0.019174 + 4 C : -0.078371 + 5 C : 0.049602 + 6 O : -0.015673 + 7 C : -0.055130 + 8 C : 0.002414 + 9 H : -0.010034 + 10 H : 0.039938 + 11 H : 0.031535 + 12 H : 0.099959 + 13 H : 0.039864 + 14 H : 0.035490 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.897611 s : 2.897611 + pz : 0.798553 p : 2.825493 + px : 1.020781 + py : 1.006159 + dz2 : 0.010801 d : 0.195851 + dxz : 0.018979 + dyz : 0.016644 + dx2y2 : 0.094865 + dxy : 0.054562 + + 1 O s : 3.561197 s : 3.561197 + pz : 1.297436 p : 4.543711 + px : 1.674265 + py : 1.572010 + dz2 : 0.004080 d : 0.029683 + dxz : 0.002347 + dyz : 0.004391 + dx2y2 : 0.007110 + dxy : 0.011755 + + 2 C s : 2.871687 s : 2.871687 + pz : 1.014252 p : 3.131835 + px : 1.050882 + py : 1.066700 + dz2 : 0.008186 d : 0.101701 + dxz : 0.007517 + dyz : 0.012510 + dx2y2 : 0.038815 + dxy : 0.034673 + + 3 C s : 2.869870 s : 2.869870 + pz : 0.919089 p : 3.023922 + px : 1.049072 + py : 1.055761 + dz2 : 0.005773 d : 0.087034 + dxz : 0.012999 + dyz : 0.006385 + dx2y2 : 0.029020 + dxy : 0.032857 + + 4 C s : 2.871499 s : 2.871499 + pz : 1.038078 p : 3.123266 + px : 1.062689 + py : 1.022499 + dz2 : 0.006214 d : 0.083607 + dxz : 0.010050 + dyz : 0.005416 + dx2y2 : 0.025969 + dxy : 0.035958 + + 5 C s : 2.851627 s : 2.851627 + pz : 0.943093 p : 2.930595 + px : 0.883663 + py : 1.103839 + dz2 : 0.011245 d : 0.168176 + dxz : 0.033751 + dyz : 0.013730 + dx2y2 : 0.058545 + dxy : 0.050904 + + 6 O s : 3.424396 s : 3.424396 + pz : 1.744483 p : 4.564281 + px : 1.351788 + py : 1.468010 + dz2 : 0.004017 d : 0.026996 + dxz : 0.003839 + dyz : 0.000430 + dx2y2 : 0.012660 + dxy : 0.006050 + + 7 C s : 2.870751 s : 2.870751 + pz : 1.017355 p : 3.102609 + px : 1.053574 + py : 1.031680 + dz2 : 0.006122 d : 0.081770 + dxz : 0.009878 + dyz : 0.005674 + dx2y2 : 0.025962 + dxy : 0.034133 + + 8 C s : 2.869722 s : 2.869722 + pz : 0.939534 p : 3.040205 + px : 1.054787 + py : 1.045884 + dz2 : 0.005607 d : 0.087658 + dxz : 0.013380 + dyz : 0.006198 + dx2y2 : 0.029230 + dxy : 0.033243 + + 9 H s : 0.947165 s : 0.947165 + pz : 0.008228 p : 0.062869 + px : 0.014393 + py : 0.040248 + + 10 H s : 0.890997 s : 0.890997 + pz : 0.012450 p : 0.069065 + px : 0.022543 + py : 0.034072 + + 11 H s : 0.900925 s : 0.900925 + pz : 0.015815 p : 0.067540 + px : 0.017157 + py : 0.034567 + + 12 H s : 0.728722 s : 0.728722 + pz : 0.045778 p : 0.171319 + px : 0.036808 + py : 0.088733 + + 13 H s : 0.891689 s : 0.891689 + pz : 0.015063 p : 0.068447 + px : 0.019441 + py : 0.033943 + + 14 H s : 0.897602 s : 0.897602 + pz : 0.013356 p : 0.066908 + px : 0.018711 + py : 0.034842 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.8722 6.0000 0.1278 4.0851 4.0851 -0.0000 + 1 O 8.1777 8.0000 -0.1777 2.3098 2.3098 -0.0000 + 2 C 6.0190 6.0000 -0.0190 3.6922 3.6922 -0.0000 + 3 C 5.9974 6.0000 0.0026 3.8701 3.8701 -0.0000 + 4 C 6.0387 6.0000 -0.0387 3.7508 3.7508 -0.0000 + 5 C 5.8770 6.0000 0.1230 3.9971 3.9971 0.0000 + 6 O 8.1440 8.0000 -0.1440 2.3172 2.3172 -0.0000 + 7 C 6.0164 6.0000 -0.0164 3.8226 3.8226 0.0000 + 8 C 6.0016 6.0000 -0.0016 3.8126 3.8126 0.0000 + 9 H 1.0248 1.0000 -0.0248 0.9782 0.9782 -0.0000 + 10 H 0.9932 1.0000 0.0068 1.0109 1.0109 -0.0000 + 11 H 1.0156 1.0000 -0.0156 0.9906 0.9906 -0.0000 + 12 H 0.8196 1.0000 0.1804 1.0109 1.0109 -0.0000 + 13 H 1.0008 1.0000 -0.0008 0.9947 0.9947 0.0000 + 14 H 1.0021 1.0000 -0.0021 0.9909 0.9909 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-O ) : 2.1209 B( 0-C , 2-C ) : 1.0096 B( 0-C , 9-H ) : 0.9225 +B( 2-C , 3-C ) : 1.3288 B( 2-C , 8-C ) : 1.3056 B( 3-C , 4-C ) : 1.3967 +B( 3-C , 10-H ) : 0.9700 B( 4-C , 5-C ) : 1.2737 B( 4-C , 11-H ) : 0.9715 +B( 5-C , 6-O ) : 1.2338 B( 5-C , 7-C ) : 1.3241 B( 6-O , 12-H ) : 0.9568 +B( 7-C , 8-C ) : 1.3979 B( 7-C , 13-H ) : 0.9806 B( 8-C , 14-H ) : 0.9720 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.887 sec +Sum of individual times .... 0.806 sec ( 90.9%) + +SCF preparation .... 0.371 sec ( 41.8%) +Fock matrix formation .... 0.375 sec ( 42.3%) + Startup .... 0.001 sec ( 0.3% of F) + Split-RI-J .... 0.145 sec ( 38.7% of F) + XC integration .... 0.279 sec ( 74.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.092 sec ( 33.0% of XC) + Density eval. .... 0.047 sec ( 16.7% of XC) + XC-Functional eval. .... 0.017 sec ( 6.1% of XC) + XC-Potential eval. .... 0.060 sec ( 21.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.005 sec ( 0.6%) +Total Energy calculation .... 0.003 sec ( 0.3%) +Population analysis .... 0.020 sec ( 2.2%) +Orbital Transformation .... 0.004 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.6%) +SOSCF solution .... 0.024 sec ( 2.7%) +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.015283073 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.014724888672 +------------------------- -------------------- + + *** 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 ... -0.248659 -0.132732 -0.003071 + +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 : -419.9994418152236335 Eh +Basis : AO + X Y Z +Electronic contribution: -0.573112966 -0.765904493 0.022571738 +Nuclear contribution : 2.004662635 0.829513323 0.040483403 + ----------------------------------------- +Total Dipole Moment : 1.431549669 0.063608830 0.063055141 + ----------------------------------------- +Magnitude (a.u.) : 1.434348803 +Magnitude (Debye) : 3.645824919 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.167043 0.032855 0.027455 +Rotational constants in MHz : 5007.827576 984.956298 823.071997 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.431323 -0.093100 -0.001516 +x,y,z [Debye]: -3.638135 -0.236642 -0.003853 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 7.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 67.958 sec (= 1.133 min) +Startup calculation ... 12.702 sec (= 0.212 min) 18.7 % +SCF iterations ... 41.558 sec (= 0.693 min) 61.2 % +Property calculations ... 0.625 sec (= 0.010 min) 0.9 % +SCF Gradient evaluation ... 13.041 sec (= 0.217 min) 19.2 % +Geometry relaxation ... 0.032 sec (= 0.001 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 14 seconds 597 msec diff --git a/Vanilla/4-Hydroxybenzaldehyd/orca_sscc.out b/Vanilla/4-Hydroxybenzaldehyd/orca_sscc.out new file mode 100644 index 0000000..54d9fd6 --- /dev/null +++ b/Vanilla/4-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 11:52:13 2026 + * Host name: algochem-pc1 + * Process ID: 18663 + * Working dir.: /home/kilian/NMRProject/Vanilla/4-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) +--------------------------------- + C -2.621354 0.072548 -0.130339 + O -3.330573 -0.921822 -0.100239 + C -1.145361 0.063104 -0.059157 + C -0.448733 -1.160426 0.050246 + C 0.942877 -1.177710 0.118213 + C 1.667649 0.037161 0.077968 + O 3.020274 0.078227 0.140731 + C 0.980321 1.265797 -0.031320 + C -0.413100 1.269294 -0.098814 + H -3.071741 1.109373 -0.218711 + H -1.037662 -2.089994 0.079569 + H 1.487884 -2.132916 0.203743 + H 3.359902 -0.833798 0.213294 + H 1.565475 2.196039 -0.060772 + H -0.955859 2.225123 -0.184410 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305 + 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424 + 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791 + 3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951 + 4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390 + 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 + 6 O 8.0000 0 15.999 5.707491 0.147828 0.265943 + 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186 + 8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731 + 9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304 + 10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364 + 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 + 12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067 + 13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842 + 14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.221748458915 0.00000000 0.00000000 + C 1 2 0 1.477738610956 124.98914172 0.00000000 + C 3 1 2 1.412191646942 120.13119572 0.12479893 + C 4 3 1 1.393375987250 120.47727515 180.01585862 + C 5 4 3 1.415212230957 119.96328319 0.00000000 + O 6 5 4 1.354702919887 122.41507264 179.98618804 + C 6 5 4 1.412058804379 119.98990316 0.00000000 + C 8 6 5 1.395059049749 119.47935835 0.00000000 + H 1 2 3 1.133871306974 121.03569188 179.99453923 + H 4 3 1 1.100815094371 118.01984343 0.00000000 + H 5 4 3 1.103071399949 120.52930201 179.99614887 + H 7 6 5 0.975910942647 108.81981312 0.00000000 + H 8 6 5 1.099373822948 118.63544087 180.00554260 + H 9 8 6 1.102507634685 119.84440448 180.01110412 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.308769991890 0.00000000 0.00000000 + C 1 2 0 2.792521272227 124.98914172 0.00000000 + C 3 1 2 2.668655461332 120.13119572 0.12479893 + C 4 3 1 2.633099017485 120.47727515 180.01585862 + C 5 4 3 2.674363537884 119.96328319 0.00000000 + O 6 5 4 2.560017511410 122.41507264 179.98618804 + C 6 5 4 2.668404425268 119.98990316 0.00000000 + C 8 6 5 2.636279544674 119.47935835 0.00000000 + H 1 2 3 2.142706241291 121.03569188 179.99453923 + H 4 3 1 2.080239052447 118.01984343 0.00000000 + H 5 4 3 2.084502852064 120.52930201 179.99614887 + H 7 6 5 1.844204412700 108.81981312 0.00000000 + H 8 6 5 2.077515444174 118.63544087 180.00554260 + H 9 8 6 2.083437490111 119.84440448 180.01110412 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type O : 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 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type O : 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 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type O : 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 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type O : 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 0C basis set group => 1 +Atom 1O basis set group => 2 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6O basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +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 ... 35267 +Total number of primitive shell pairs ... 95082 +Primitive shell pairs kept ... 53437 + la=0 lb=0: 4768 shell pairs + la=1 lb=0: 7884 shell pairs + la=1 lb=1: 3348 shell pairs + la=2 lb=0: 4984 shell pairs + la=2 lb=1: 4226 shell pairs + la=2 lb=2: 1377 shell pairs + la=3 lb=0: 2575 shell pairs + la=3 lb=1: 2209 shell pairs + la=3 lb=2: 1387 shell pairs + la=3 lb=3: 380 shell pairs + la=4 lb=0: 787 shell pairs + la=4 lb=1: 650 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 = 51.16 + MB left = 4044.84 + MB needed = 15.98 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985170781959 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.185e-06 +Time for diagonalization ... 0.106 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.063 sec +Total time needed ... 0.176 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 ... 77204 +Total number of batches ... 1213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5147 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 4.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 105.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 395.9851707820 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 64.000182465 + EX = -53.820074873 + EC = -2.127395765 + EX+EC = -55.947470638 +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 ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.4 sec +Maximum memory used throughout the entire GUESS-calculation: 89.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -420.2782353494404788 0.00e+00 1.06e-03 3.58e-02 2.68e-01 0.700 4.0 +Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization + Will do a full diagonalization + 2 -420.3882008931678911 -1.10e-01 7.61e-04 2.03e-02 8.08e-02 0.700 4.0 + ***Turning on AO-DIIS*** + 3 -420.4228127244969073 -3.46e-02 3.47e-04 9.12e-03 2.17e-02 0.700 3.9 + 4 -420.4445221542447371 -2.17e-02 5.56e-04 1.90e-02 1.33e-02 0.000 3.9 + 5 -420.4947216312660885 -5.02e-02 2.12e-04 6.57e-03 7.80e-03 0.000 3.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -420.4952518697109554 -5.30e-04 1.03e-04 2.91e-03 1.91e-03 4.0 + *** Restarting incremental Fock matrix formation *** + 7 -420.4953033941548028 -5.15e-05 9.09e-05 2.98e-03 4.70e-04 4.1 + 8 -420.4952852622390083 1.81e-05 2.59e-05 6.21e-04 1.41e-03 3.4 + 9 -420.4953130004516879 -2.77e-05 3.06e-05 9.69e-04 2.02e-04 3.3 + 10 -420.4953122801911150 7.20e-07 5.56e-06 2.64e-04 3.13e-04 3.3 + 11 -420.4953142128091486 -1.93e-06 1.49e-05 4.86e-04 1.41e-04 3.2 + 12 -420.4953138037204781 4.09e-07 6.85e-06 2.01e-04 2.72e-04 3.1 + 13 -420.4953146600937544 -8.56e-07 5.09e-06 1.54e-04 2.83e-05 3.0 + 14 -420.4953143925844188 2.68e-07 2.72e-06 7.56e-05 3.89e-05 3.1 + 15 -420.4953148100987619 -4.18e-07 1.99e-06 6.21e-05 7.41e-06 3.1 + 16 -420.4953148450551907 -3.50e-08 6.98e-07 1.51e-05 1.23e-05 3.0 + 17 -420.4953148304580282 1.46e-08 1.62e-06 4.41e-05 4.64e-06 2.7 + 18 -420.4953147656965484 6.48e-08 1.16e-06 3.69e-05 4.04e-06 2.9 + 19 -420.4953147929910529 -2.73e-08 1.55e-06 3.76e-05 8.28e-07 3.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -420.49531461980757 Eh -11442.25922 eV + +Components: +Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV +Electronic Energy : -816.48048540176706 Eh -22217.56353 eV +One Electron Energy: -1355.74123119564501 Eh -36891.59443 eV +Two Electron Energy: 539.26074579387796 Eh 14674.03091 eV + +Virial components: +Potential Energy : -839.02502764040287 Eh -22831.03171 eV +Kinetic Energy : 418.52971302059530 Eh 11388.77249 eV +Virial Ratio : 2.00469644457266 + +DFT components: +N(Alpha) : 31.999999422651 electrons +N(Beta) : 31.999999422651 electrons +N(Total) : 63.999998845303 electrons +E(X) : -54.696392385349 Eh +E(C) : -2.129581663699 Eh +E(XC) : -56.825974049048 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.7295e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7555e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5532e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9131e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2789e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8094e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.812018 -511.9010 + 1 2.0000 -18.741058 -509.9701 + 2 2.0000 -9.977920 -271.5130 + 3 2.0000 -9.966075 -271.1907 + 4 2.0000 -9.918163 -269.8869 + 5 2.0000 -9.915372 -269.8110 + 6 2.0000 -9.914586 -269.7896 + 7 2.0000 -9.909920 -269.6626 + 8 2.0000 -9.907508 -269.5970 + 9 2.0000 -1.005623 -27.3644 + 10 2.0000 -0.948574 -25.8120 + 11 2.0000 -0.794680 -21.6243 + 12 2.0000 -0.700248 -19.0547 + 13 2.0000 -0.698706 -19.0128 + 14 2.0000 -0.600161 -16.3312 + 15 2.0000 -0.580631 -15.7998 + 16 2.0000 -0.522963 -14.2305 + 17 2.0000 -0.513848 -13.9825 + 18 2.0000 -0.465532 -12.6678 + 19 2.0000 -0.428265 -11.6537 + 20 2.0000 -0.406448 -11.0600 + 21 2.0000 -0.394041 -10.7224 + 22 2.0000 -0.392852 -10.6900 + 23 2.0000 -0.391483 -10.6528 + 24 2.0000 -0.361878 -9.8472 + 25 2.0000 -0.360725 -9.8158 + 26 2.0000 -0.350467 -9.5367 + 27 2.0000 -0.314262 -8.5515 + 28 2.0000 -0.311503 -8.4764 + 29 2.0000 -0.253279 -6.8921 + 30 2.0000 -0.223826 -6.0906 + 31 2.0000 -0.212653 -5.7866 + 32 0.0000 -0.097672 -2.6578 + 33 0.0000 -0.065538 -1.7834 + 34 0.0000 -0.033993 -0.9250 + 35 0.0000 -0.012247 -0.3333 + 36 0.0000 -0.005373 -0.1462 + 37 0.0000 0.007408 0.2016 + 38 0.0000 0.020970 0.5706 + 39 0.0000 0.030007 0.8165 + 40 0.0000 0.048207 1.3118 + 41 0.0000 0.050004 1.3607 + 42 0.0000 0.057336 1.5602 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.183713 + 1 O : -0.357258 + 2 C : -0.007577 + 3 C : -0.057886 + 4 C : -0.137369 + 5 C : 0.238246 + 6 O : -0.341255 + 7 C : -0.145282 + 8 C : -0.069469 + 9 H : 0.038202 + 10 H : 0.136613 + 11 H : 0.060459 + 12 H : 0.247973 + 13 H : 0.113079 + 14 H : 0.097812 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.107168 s : 3.107168 + pz : 0.744966 p : 2.520682 + px : 0.881408 + py : 0.894307 + dz2 : 0.006297 d : 0.175085 + dxz : 0.029828 + dyz : 0.017407 + dx2y2 : 0.079091 + dxy : 0.042462 + f0 : 0.001338 f : 0.012186 + f+1 : 0.000763 + f-1 : 0.000992 + f+2 : 0.000899 + f-2 : 0.001647 + f+3 : 0.002343 + f-3 : 0.004204 + g0 : 0.000034 g : 0.001166 + g+1 : 0.000061 + g-1 : 0.000074 + g+2 : 0.000060 + g-2 : 0.000100 + g+3 : 0.000165 + g-3 : 0.000014 + g+4 : 0.000317 + g-4 : 0.000342 + + 1 O s : 3.870034 s : 3.870034 + pz : 1.330233 p : 4.445021 + px : 1.644532 + py : 1.470257 + dz2 : 0.003649 d : 0.039038 + dxz : 0.005631 + dyz : 0.009556 + dx2y2 : 0.010393 + dxy : 0.009809 + f0 : 0.000326 f : 0.002945 + f+1 : 0.000089 + f-1 : 0.000122 + f+2 : 0.000092 + f-2 : 0.000779 + f+3 : 0.000531 + f-3 : 0.001007 + g0 : 0.000007 g : 0.000221 + g+1 : 0.000018 + g-1 : 0.000033 + g+2 : 0.000008 + g-2 : 0.000015 + g+3 : 0.000040 + g-3 : 0.000004 + g+4 : 0.000044 + g-4 : 0.000051 + + 2 C s : 3.173265 s : 3.173265 + pz : 0.986646 p : 2.681608 + px : 0.839395 + py : 0.855568 + dz2 : 0.008440 d : 0.141522 + dxz : 0.016190 + dyz : 0.024653 + dx2y2 : 0.053881 + dxy : 0.038358 + f0 : 0.001718 f : 0.010649 + f+1 : 0.000939 + f-1 : 0.000811 + f+2 : 0.000505 + f-2 : 0.001121 + f+3 : 0.001531 + f-3 : 0.004025 + g0 : 0.000014 g : 0.000532 + g+1 : 0.000025 + g-1 : 0.000034 + g+2 : 0.000030 + g-2 : 0.000036 + g+3 : 0.000101 + g-3 : 0.000003 + g+4 : 0.000149 + g-4 : 0.000138 + + 3 C s : 3.167944 s : 3.167944 + pz : 0.894321 p : 2.776859 + px : 0.919344 + py : 0.963195 + dz2 : 0.006208 d : 0.104082 + dxz : 0.023237 + dyz : 0.011319 + dx2y2 : 0.020595 + dxy : 0.042725 + f0 : 0.001255 f : 0.008499 + f+1 : 0.000783 + f-1 : 0.000835 + f+2 : 0.001068 + f-2 : 0.000595 + f+3 : 0.001183 + f-3 : 0.002779 + g0 : 0.000014 g : 0.000502 + g+1 : 0.000035 + g-1 : 0.000020 + g+2 : 0.000032 + g-2 : 0.000032 + g+3 : 0.000084 + g-3 : 0.000002 + g+4 : 0.000139 + g-4 : 0.000144 + + 4 C s : 3.184786 s : 3.184786 + pz : 1.005882 p : 2.869297 + px : 0.917245 + py : 0.946171 + dz2 : 0.007088 d : 0.074524 + dxz : 0.016142 + dyz : 0.008611 + dx2y2 : 0.015440 + dxy : 0.027243 + f0 : 0.001403 f : 0.008268 + f+1 : 0.000851 + f-1 : 0.000811 + f+2 : 0.000940 + f-2 : 0.000562 + f+3 : 0.001296 + f-3 : 0.002405 + g0 : 0.000015 g : 0.000493 + g+1 : 0.000031 + g-1 : 0.000021 + g+2 : 0.000029 + g-2 : 0.000031 + g+3 : 0.000086 + g-3 : 0.000002 + g+4 : 0.000134 + g-4 : 0.000144 + + 5 C s : 3.090713 s : 3.090713 + pz : 0.910927 p : 2.498915 + px : 0.700199 + py : 0.887789 + dz2 : 0.007887 d : 0.155828 + dxz : 0.047136 + dyz : 0.025433 + dx2y2 : 0.016208 + dxy : 0.059165 + f0 : 0.002203 f : 0.015369 + f+1 : 0.001269 + f-1 : 0.000937 + f+2 : 0.002440 + f-2 : 0.001101 + f+3 : 0.001781 + f-3 : 0.005637 + g0 : 0.000034 g : 0.000930 + g+1 : 0.000128 + g-1 : 0.000036 + g+2 : 0.000084 + g-2 : 0.000049 + g+3 : 0.000136 + g-3 : 0.000003 + g+4 : 0.000252 + g-4 : 0.000208 + + 6 O s : 3.790753 s : 3.790753 + pz : 1.751601 p : 4.509168 + px : 1.311068 + py : 1.446498 + dz2 : 0.004262 d : 0.038272 + dxz : 0.009936 + dyz : 0.001981 + dx2y2 : 0.012817 + dxy : 0.009276 + f0 : 0.000493 f : 0.002841 + f+1 : 0.000495 + f-1 : 0.000322 + f+2 : 0.000399 + f-2 : 0.000044 + f+3 : 0.000525 + f-3 : 0.000562 + g0 : 0.000013 g : 0.000222 + g+1 : 0.000026 + g-1 : 0.000003 + g+2 : 0.000026 + g-2 : 0.000006 + g+3 : 0.000026 + g-3 : 0.000002 + g+4 : 0.000049 + g-4 : 0.000070 + + 7 C s : 3.178074 s : 3.178074 + pz : 0.992417 p : 2.873780 + px : 0.930817 + py : 0.950547 + dz2 : 0.006245 d : 0.084686 + dxz : 0.018362 + dyz : 0.010824 + dx2y2 : 0.018540 + dxy : 0.030716 + f0 : 0.001348 f : 0.008247 + f+1 : 0.000869 + f-1 : 0.000881 + f+2 : 0.000933 + f-2 : 0.000524 + f+3 : 0.001234 + f-3 : 0.002460 + g0 : 0.000015 g : 0.000495 + g+1 : 0.000029 + g-1 : 0.000018 + g+2 : 0.000031 + g-2 : 0.000034 + g+3 : 0.000085 + g-3 : 0.000003 + g+4 : 0.000138 + g-4 : 0.000142 + + 8 C s : 3.147470 s : 3.147470 + pz : 0.914158 p : 2.802024 + px : 0.934928 + py : 0.952939 + dz2 : 0.006488 d : 0.110981 + dxz : 0.023424 + dyz : 0.011208 + dx2y2 : 0.025458 + dxy : 0.044403 + f0 : 0.001307 f : 0.008494 + f+1 : 0.000774 + f-1 : 0.000796 + f+2 : 0.001011 + f-2 : 0.000668 + f+3 : 0.001240 + f-3 : 0.002699 + g0 : 0.000014 g : 0.000499 + g+1 : 0.000038 + g-1 : 0.000022 + g+2 : 0.000031 + g-2 : 0.000030 + g+3 : 0.000084 + g-3 : 0.000001 + g+4 : 0.000132 + g-4 : 0.000147 + + 9 H s : 0.921412 s : 0.921412 + pz : 0.009311 p : 0.036884 + px : 0.010634 + py : 0.016939 + dz2 : 0.000308 d : 0.003484 + dxz : 0.000243 + dyz : 0.000966 + dx2y2 : 0.000985 + dxy : 0.000981 + f0 : 0.000004 f : 0.000018 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000006 + + 10 H s : 0.816435 s : 0.816435 + pz : 0.014748 p : 0.043163 + px : 0.017178 + py : 0.011236 + dz2 : 0.000181 d : 0.003764 + dxz : 0.000471 + dyz : 0.000937 + dx2y2 : 0.001367 + dxy : 0.000807 + f0 : 0.000006 f : 0.000026 + f+1 : 0.000001 + f-1 : -0.000000 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000009 + + 11 H s : 0.889493 s : 0.889493 + pz : 0.019589 p : 0.046004 + px : 0.012276 + py : 0.014139 + dz2 : 0.000282 d : 0.004013 + dxz : 0.000395 + dyz : 0.001200 + dx2y2 : 0.001360 + dxy : 0.000775 + f0 : 0.000007 f : 0.000032 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000010 + + 12 H s : 0.650806 s : 0.650806 + pz : 0.039379 p : 0.091228 + px : 0.024794 + py : 0.027055 + dz2 : 0.000591 d : 0.009741 + dxz : 0.000802 + dyz : 0.003499 + dx2y2 : 0.002469 + dxy : 0.002380 + f0 : 0.000038 f : 0.000252 + f+1 : 0.000011 + f-1 : 0.000027 + f+2 : 0.000031 + f-2 : 0.000031 + f+3 : 0.000044 + f-3 : 0.000070 + + 13 H s : 0.841534 s : 0.841534 + pz : 0.017227 p : 0.041615 + px : 0.011906 + py : 0.012482 + dz2 : 0.000214 d : 0.003743 + dxz : 0.000484 + dyz : 0.001031 + dx2y2 : 0.001319 + dxy : 0.000695 + f0 : 0.000007 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000008 + f+3 : 0.000000 + f-3 : 0.000010 + + 14 H s : 0.854162 s : 0.854162 + pz : 0.017021 p : 0.044220 + px : 0.014173 + py : 0.013026 + dz2 : 0.000219 d : 0.003779 + dxz : 0.000379 + dyz : 0.001067 + dx2y2 : 0.001303 + dxy : 0.000811 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.217458 + 1 O : 0.232028 + 2 C : -0.114376 + 3 C : 0.124512 + 4 C : 0.109904 + 5 C : -0.241631 + 6 O : 0.604807 + 7 C : 0.116979 + 8 C : 0.111378 + 9 H : -0.083201 + 10 H : -0.072151 + 11 H : -0.084934 + 12 H : -0.331224 + 13 H : -0.078065 + 14 H : -0.076567 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.638700 s : 2.638700 + pz : 0.658220 p : 2.601609 + px : 0.970778 + py : 0.972611 + dz2 : 0.064763 d : 0.850590 + dxz : 0.113437 + dyz : 0.064673 + dx2y2 : 0.346700 + dxy : 0.261017 + f0 : 0.006429 f : 0.116218 + f+1 : 0.006476 + f-1 : 0.008521 + f+2 : 0.007652 + f-2 : 0.015627 + f+3 : 0.022870 + f-3 : 0.048643 + g0 : 0.000388 g : 0.010341 + g+1 : 0.000872 + g-1 : 0.001204 + g+2 : 0.001066 + g-2 : 0.001115 + g+3 : 0.000771 + g-3 : 0.000095 + g+4 : 0.002056 + g-4 : 0.002774 + + 1 O s : 3.294778 s : 3.294778 + pz : 1.227507 p : 4.305939 + px : 1.557369 + py : 1.521063 + dz2 : 0.014245 d : 0.148901 + dxz : 0.010328 + dyz : 0.017266 + dx2y2 : 0.061865 + dxy : 0.045196 + f0 : 0.001232 f : 0.016746 + f+1 : 0.000991 + f-1 : 0.001305 + f+2 : 0.000206 + f-2 : 0.002082 + f+3 : 0.003596 + f-3 : 0.007334 + g0 : 0.000060 g : 0.001609 + g+1 : 0.000071 + g-1 : 0.000124 + g+2 : 0.000097 + g-2 : 0.000135 + g+3 : 0.000134 + g-3 : 0.000024 + g+4 : 0.000436 + g-4 : 0.000528 + + 2 C s : 2.600020 s : 2.600020 + pz : 0.816938 p : 2.792280 + px : 0.979331 + py : 0.996012 + dz2 : 0.058279 d : 0.652626 + dxz : 0.066380 + dyz : 0.098144 + dx2y2 : 0.230747 + dxy : 0.199076 + f0 : 0.004583 f : 0.066299 + f+1 : 0.004439 + f-1 : 0.004077 + f+2 : 0.004741 + f-2 : 0.009279 + f+3 : 0.009882 + f-3 : 0.029297 + g0 : 0.000112 g : 0.003152 + g+1 : 0.000250 + g-1 : 0.000391 + g+2 : 0.000380 + g-2 : 0.000381 + g+3 : 0.000259 + g-3 : 0.000034 + g+4 : 0.000720 + g-4 : 0.000625 + + 3 C s : 2.596379 s : 2.596379 + pz : 0.740182 p : 2.699087 + px : 0.989122 + py : 0.969783 + dz2 : 0.043048 d : 0.525203 + dxz : 0.090461 + dyz : 0.044477 + dx2y2 : 0.153842 + dxy : 0.193376 + f0 : 0.002664 f : 0.052260 + f+1 : 0.003681 + f-1 : 0.003363 + f+2 : 0.008586 + f-2 : 0.004574 + f+3 : 0.008539 + f-3 : 0.020852 + g0 : 0.000103 g : 0.002559 + g+1 : 0.000414 + g-1 : 0.000229 + g+2 : 0.000330 + g-2 : 0.000336 + g+3 : 0.000140 + g-3 : 0.000024 + g+4 : 0.000440 + g-4 : 0.000545 + + 4 C s : 2.597834 s : 2.597834 + pz : 0.815660 p : 2.746745 + px : 0.983518 + py : 0.947568 + dz2 : 0.043059 d : 0.492945 + dxz : 0.074422 + dyz : 0.039325 + dx2y2 : 0.144107 + dxy : 0.192031 + f0 : 0.002911 f : 0.050060 + f+1 : 0.003758 + f-1 : 0.003442 + f+2 : 0.007203 + f-2 : 0.004495 + f+3 : 0.008667 + f-3 : 0.019585 + g0 : 0.000095 g : 0.002512 + g+1 : 0.000354 + g-1 : 0.000225 + g+2 : 0.000311 + g-2 : 0.000361 + g+3 : 0.000148 + g-3 : 0.000028 + g+4 : 0.000386 + g-4 : 0.000605 + + 5 C s : 2.591282 s : 2.591282 + pz : 0.767500 p : 2.633858 + px : 0.841075 + py : 1.025282 + dz2 : 0.071502 d : 0.886630 + dxz : 0.174597 + dyz : 0.104573 + dx2y2 : 0.275972 + dxy : 0.259987 + f0 : 0.007443 f : 0.122252 + f+1 : 0.010777 + f-1 : 0.004503 + f+2 : 0.022921 + f-2 : 0.009478 + f+3 : 0.019639 + f-3 : 0.047492 + g0 : 0.000343 g : 0.007609 + g+1 : 0.001548 + g-1 : 0.000404 + g+2 : 0.001065 + g-2 : 0.000606 + g+3 : 0.000638 + g-3 : 0.000043 + g+4 : 0.001521 + g-4 : 0.001440 + + 6 O s : 3.049587 s : 3.049587 + pz : 1.489604 p : 4.145276 + px : 1.282059 + py : 1.373612 + dz2 : 0.018535 d : 0.181139 + dxz : 0.042894 + dyz : 0.001602 + dx2y2 : 0.051850 + dxy : 0.066259 + f0 : 0.001961 f : 0.018009 + f+1 : 0.001399 + f-1 : 0.000863 + f+2 : 0.002790 + f-2 : 0.000281 + f+3 : 0.003774 + f-3 : 0.006941 + g0 : 0.000046 g : 0.001182 + g+1 : 0.000198 + g-1 : 0.000063 + g+2 : 0.000138 + g-2 : 0.000108 + g+3 : 0.000207 + g-3 : 0.000024 + g+4 : 0.000030 + g-4 : 0.000369 + + 7 C s : 2.597738 s : 2.597738 + pz : 0.805605 p : 2.743298 + px : 0.984491 + py : 0.953202 + dz2 : 0.043394 d : 0.489490 + dxz : 0.072636 + dyz : 0.040050 + dx2y2 : 0.143731 + dxy : 0.189678 + f0 : 0.002903 f : 0.049966 + f+1 : 0.003745 + f-1 : 0.003536 + f+2 : 0.007394 + f-2 : 0.004233 + f+3 : 0.008714 + f-3 : 0.019441 + g0 : 0.000104 g : 0.002529 + g+1 : 0.000343 + g-1 : 0.000224 + g+2 : 0.000313 + g-2 : 0.000358 + g+3 : 0.000159 + g-3 : 0.000036 + g+4 : 0.000420 + g-4 : 0.000572 + + 8 C s : 2.596876 s : 2.596876 + pz : 0.750583 p : 2.707671 + px : 0.991562 + py : 0.965526 + dz2 : 0.041661 d : 0.529356 + dxz : 0.095900 + dyz : 0.043381 + dx2y2 : 0.156603 + dxy : 0.191811 + f0 : 0.002681 f : 0.052170 + f+1 : 0.003670 + f-1 : 0.003251 + f+2 : 0.008256 + f-2 : 0.004866 + f+3 : 0.008474 + f-3 : 0.020971 + g0 : 0.000089 g : 0.002549 + g+1 : 0.000427 + g-1 : 0.000235 + g+2 : 0.000334 + g-2 : 0.000332 + g+3 : 0.000133 + g-3 : 0.000013 + g+4 : 0.000396 + g-4 : 0.000590 + + 9 H s : 0.822270 s : 0.822270 + pz : 0.039604 p : 0.208075 + px : 0.054964 + py : 0.113506 + dz2 : 0.004850 d : 0.051489 + dxz : 0.002091 + dyz : 0.011840 + dx2y2 : 0.016025 + dxy : 0.016684 + f0 : 0.000129 f : 0.001367 + f+1 : 0.000049 + f-1 : 0.000146 + f+2 : 0.000145 + f-2 : 0.000110 + f+3 : 0.000329 + f-3 : 0.000459 + + 10 H s : 0.782603 s : 0.782603 + pz : 0.057319 p : 0.229140 + px : 0.076736 + py : 0.095085 + dz2 : 0.004484 d : 0.058782 + dxz : 0.005570 + dyz : 0.012671 + dx2y2 : 0.021043 + dxy : 0.015013 + f0 : 0.000191 f : 0.001627 + f+1 : 0.000073 + f-1 : 0.000125 + f+2 : 0.000067 + f-2 : 0.000275 + f+3 : 0.000299 + f-3 : 0.000596 + + 11 H s : 0.793211 s : 0.793211 + pz : 0.069196 p : 0.230249 + px : 0.065127 + py : 0.095926 + dz2 : 0.004635 d : 0.059832 + dxz : 0.005063 + dyz : 0.015137 + dx2y2 : 0.019718 + dxy : 0.015278 + f0 : 0.000209 f : 0.001642 + f+1 : 0.000066 + f-1 : 0.000135 + f+2 : 0.000104 + f-2 : 0.000274 + f+3 : 0.000276 + f-3 : 0.000578 + + 12 H s : 0.674198 s : 0.674198 + pz : 0.131375 p : 0.467003 + px : 0.102681 + py : 0.232947 + dz2 : 0.015286 d : 0.179596 + dxz : 0.008401 + dyz : 0.055272 + dx2y2 : 0.056646 + dxy : 0.043991 + f0 : 0.001441 f : 0.010428 + f+1 : 0.000328 + f-1 : 0.001137 + f+2 : 0.001390 + f-2 : 0.001125 + f+3 : 0.002021 + f-3 : 0.002987 + + 13 H s : 0.790377 s : 0.790377 + pz : 0.066064 p : 0.226234 + px : 0.066717 + py : 0.093453 + dz2 : 0.004421 d : 0.059793 + dxz : 0.005950 + dyz : 0.014196 + dx2y2 : 0.020444 + dxy : 0.014781 + f0 : 0.000215 f : 0.001661 + f+1 : 0.000069 + f-1 : 0.000123 + f+2 : 0.000075 + f-2 : 0.000305 + f+3 : 0.000287 + f-3 : 0.000587 + + 14 H s : 0.789866 s : 0.789866 + pz : 0.061746 p : 0.226620 + px : 0.067755 + py : 0.097119 + dz2 : 0.004611 d : 0.058463 + dxz : 0.004648 + dyz : 0.013616 + dx2y2 : 0.020105 + dxy : 0.015483 + f0 : 0.000187 f : 0.001618 + f+1 : 0.000068 + f-1 : 0.000136 + f+2 : 0.000097 + f-2 : 0.000248 + f+3 : 0.000288 + f-3 : 0.000595 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.8163 6.0000 0.1837 4.0665 4.0665 -0.0000 + 1 O 8.3573 8.0000 -0.3573 2.1102 2.1102 -0.0000 + 2 C 6.0076 6.0000 -0.0076 3.8702 3.8702 0.0000 + 3 C 6.0579 6.0000 -0.0579 3.9522 3.9522 0.0000 + 4 C 6.1374 6.0000 -0.1374 4.0017 4.0017 0.0000 + 5 C 5.7618 6.0000 0.2382 3.9503 3.9503 0.0000 + 6 O 8.3413 8.0000 -0.3413 2.1466 2.1466 0.0000 + 7 C 6.1453 6.0000 -0.1453 3.9772 3.9772 0.0000 + 8 C 6.0695 6.0000 -0.0695 4.0325 4.0325 0.0000 + 9 H 0.9618 1.0000 0.0382 1.0206 1.0206 -0.0000 + 10 H 0.8634 1.0000 0.1366 1.0160 1.0160 -0.0000 + 11 H 0.9395 1.0000 0.0605 1.0493 1.0493 0.0000 + 12 H 0.7520 1.0000 0.2480 1.0323 1.0323 -0.0000 + 13 H 0.8869 1.0000 0.1131 1.0302 1.0302 -0.0000 + 14 H 0.9022 1.0000 0.0978 1.0317 1.0317 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-O ) : 1.9396 B( 0-C , 2-C ) : 1.0495 B( 0-C , 9-H ) : 0.9620 +B( 2-C , 3-C ) : 1.3414 B( 2-C , 8-C ) : 1.3554 B( 3-C , 4-C ) : 1.4547 +B( 3-C , 10-H ) : 0.9689 B( 4-C , 5-C ) : 1.3656 B( 4-C , 11-H ) : 1.0019 +B( 5-C , 6-O ) : 1.0750 B( 5-C , 7-C ) : 1.3487 B( 6-O , 12-H ) : 0.9701 +B( 7-C , 8-C ) : 1.4569 B( 7-C , 13-H ) : 0.9849 B( 8-C , 14-H ) : 0.9844 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 8 sec + +Total time .... 68.991 sec +Sum of individual times .... 66.600 sec ( 96.5%) + +SCF preparation .... 0.620 sec ( 0.9%) +Fock matrix formation .... 59.318 sec ( 86.0%) + Startup .... 0.167 sec ( 0.3% of F) + Split-RI-J .... 48.520 sec ( 81.8% of F) + XC integration .... 12.294 sec ( 20.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.705 sec ( 13.9% of XC) + Density eval. .... 3.582 sec ( 29.1% of XC) + XC-Functional eval. .... 0.068 sec ( 0.5% of XC) + XC-Potential eval. .... 5.552 sec ( 45.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.654 sec ( 0.9%) +Total Energy calculation .... 0.276 sec ( 0.4%) +Population analysis .... 0.196 sec ( 0.3%) +Orbital Transformation .... 0.780 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.387 sec ( 3.5%) +SOSCF solution .... 2.368 sec ( 3.4%) +Finished LeanSCF after 69.0 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 ... ( -0.2487, -0.1327, -0.0031) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec) + +Property integrals calculated in 2.9 sec + +Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -420.495314619808 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... -0.248659 -0.132732 -0.003071 +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 = 3.1486e-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 = 6.8034e-01 ( 7.5 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.3624e-02 ( 7.5 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.7546e-02 ( 8.0 sec 0/ 28 done) + ITERATION 3: ||err||_max = 2.4184e-03 ( 5.9 sec 4/ 28 done) + ITERATION 4: ||err||_max = 3.2392e-04 ( 3.9 sec 24/ 28 done) + ITERATION 5: ||err||_max = 4.6381e-05 ( 0.7 sec 28/ 28 done) + +CP-SCF equations solved in 33.5 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 ... -0.248659 -0.132732 -0.003071 + +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 : -420.4953146198075729 Eh +Basis : AO + X Y Z +Electronic contribution: -0.545421697 -0.682327013 0.018528353 +Nuclear contribution : 2.004661789 0.829513128 0.040484010 + ----------------------------------------- +Total Dipole Moment : 1.459240092 0.147186115 0.059012363 + ----------------------------------------- +Magnitude (a.u.) : 1.467831005 +Magnitude (Debye) : 3.730929913 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.167043 0.032855 0.027455 +Rotational constants in MHz : 5007.827747 984.956392 823.072067 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.467774 -0.012853 -0.001678 +x,y,z [Debye]: -3.730784 -0.032670 -0.004265 + + + +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 ( 0.2 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.7 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8029 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9878 -1.4251 0.0829 + -2.7730 0.6717 -0.3545 + 0.1631 -0.2831 -2.7709 +Paramagnetic contribution to J (Hz): + 2.8944 1.2992 -0.0745 + 2.7321 -0.5514 0.3385 + -0.1603 0.2631 2.6706 +Fermi-contact contribution to J (Hz): + 0.0657 0.0000 0.0000 + 0.0000 0.0657 0.0000 + 0.0000 0.0000 0.0657 +Spin-dipolar contribution to J (Hz): + -0.0459 0.0523 -0.0050 + 0.0187 -0.0246 0.0018 + -0.0032 0.0036 -0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1219 0.1650 -0.0290 + 0.1650 -0.1516 0.0342 + -0.0290 0.0342 0.2736 + +Total spin-spin coupling tensor J (Hz): + -0.1954 0.0915 -0.0256 + 0.1429 0.0098 0.0200 + -0.0294 0.0178 0.2305 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -0.790 -2.796 -1.501 iso= -1.696 + J[9,10](PSO) 0.847 2.694 1.473 iso= 1.671 + J[9,10](FC) 0.066 0.066 0.066 iso= 0.066 + J[9,10](SD) -0.007 -0.008 -0.064 iso= -0.026 + J[9,10](SD/FC) -0.059 0.277 -0.218 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 0.057 0.233 -0.245 iso= 0.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7655 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7060 -0.7429 0.1369 + 1.7566 -1.5864 0.1150 + -0.0205 -0.0070 -1.1234 +Paramagnetic contribution to J (Hz): + -0.5762 0.7866 -0.1311 + -1.7132 1.5544 -0.1138 + 0.0264 0.0082 1.0778 +Fermi-contact contribution to J (Hz): + -0.0365 0.0000 0.0000 + 0.0000 -0.0365 0.0000 + 0.0000 0.0000 -0.0365 +Spin-dipolar contribution to J (Hz): + 0.0004 -0.0054 -0.0002 + 0.0037 0.0085 0.0004 + -0.0007 -0.0001 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0559 0.0018 -0.0053 + 0.0018 0.0025 0.0034 + -0.0053 0.0034 0.0533 + +Total spin-spin coupling tensor J (Hz): + 0.0378 0.0401 0.0002 + 0.0490 -0.0576 0.0051 + -0.0002 0.0046 -0.0172 + + Diagonalized JT*J matrix: + + J[9,13](DSO) -1.123 0.476 -1.357 iso= -0.668 + J[9,13](PSO) 1.077 -0.355 1.334 iso= 0.685 + J[9,13](FC) -0.037 -0.037 -0.037 iso= -0.037 + J[9,13](SD) 0.012 0.002 0.007 iso= 0.007 + J[9,13](SD/FC) 0.054 -0.037 -0.017 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) -0.017 0.050 -0.070 iso= -0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7201 -1.4567 0.1235 + 4.6899 0.7361 0.3190 + -0.2615 0.0163 2.1078 +Paramagnetic contribution to J (Hz): + -2.1899 1.9872 -0.1119 + -4.1529 -0.9415 -0.3035 + 0.2726 -0.0011 -2.4872 +Fermi-contact contribution to J (Hz): + 0.0656 0.0000 0.0000 + 0.0000 0.0656 0.0000 + 0.0000 0.0000 0.0656 +Spin-dipolar contribution to J (Hz): + 0.0960 0.1652 -0.0041 + -0.1151 0.0581 -0.0113 + 0.0138 0.0025 -0.0322 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4307 0.4799 0.0011 + 0.4799 -0.2516 0.0288 + 0.0011 0.0288 -0.1790 + +Total spin-spin coupling tensor J (Hz): + 1.1225 1.1755 0.0086 + 0.9017 -0.3333 0.0330 + 0.0260 0.0465 -0.5250 + + Diagonalized JT*J matrix: + + J[9,14](DSO) 2.122 -0.112 3.554 iso= 1.855 + J[9,14](PSO) -2.501 -0.340 -2.778 iso= -1.873 + J[9,14](FC) 0.066 0.066 0.066 iso= 0.066 + J[9,14](SD) -0.033 0.048 0.106 iso= 0.041 + J[9,14](SD/FC) -0.177 -0.467 0.644 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,14](Total) -0.523 -0.805 1.593 iso= 0.088 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5290 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6907 3.5307 0.0090 + -3.7342 -3.3661 -0.0357 + 0.4597 0.3138 -1.0424 +Paramagnetic contribution to J (Hz): + -2.7764 -3.7629 0.0695 + 3.9379 2.4503 0.0765 + -0.4083 -0.2940 0.6272 +Fermi-contact contribution to J (Hz): + 8.9953 0.0000 0.0000 + 0.0000 8.9953 0.0000 + 0.0000 0.0000 8.9953 +Spin-dipolar contribution to J (Hz): + 0.1437 0.2295 -0.0035 + -0.2374 0.0794 -0.0213 + 0.0258 0.0009 -0.0809 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2511 0.0222 -0.0216 + 0.0222 0.0711 0.0077 + -0.0216 0.0077 0.1801 + +Total spin-spin coupling tensor J (Hz): + 9.8023 0.0195 0.0533 + -0.0115 8.2299 0.0271 + 0.0555 0.0284 8.6793 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.374 -1.045 3.701 iso= -0.239 + J[10,11](PSO) 2.456 0.629 -2.784 iso= 0.100 + J[10,11](FC) 8.995 8.995 8.995 iso= 8.995 + J[10,11](SD) 0.080 -0.082 0.144 iso= 0.047 + J[10,11](SD/FC) 0.070 0.182 -0.252 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 8.228 8.678 9.805 iso= 8.904 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8726 2.1175 -0.0237 + -1.0428 -1.9399 -0.0144 + 0.1718 0.1376 -1.3613 +Paramagnetic contribution to J (Hz): + -0.7769 -2.0326 0.0256 + 1.0630 1.9473 0.0116 + -0.1659 -0.1373 1.3084 +Fermi-contact contribution to J (Hz): + 0.2344 0.0000 0.0000 + 0.0000 0.2344 0.0000 + 0.0000 0.0000 0.2344 +Spin-dipolar contribution to J (Hz): + -0.0047 -0.0305 0.0005 + 0.0184 0.0214 0.0011 + -0.0026 -0.0012 0.0247 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0598 0.0439 -0.0101 + 0.0439 -0.0320 0.0098 + -0.0101 0.0098 0.0917 + +Total spin-spin coupling tensor J (Hz): + 0.2656 0.0983 -0.0077 + 0.0824 0.2312 0.0081 + -0.0068 0.0090 0.2980 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -1.283 -1.361 0.216 iso= -0.810 + J[10,12](PSO) 1.276 1.308 -0.105 iso= 0.826 + J[10,12](FC) 0.234 0.234 0.234 iso= 0.234 + J[10,12](SD) 0.016 0.025 0.000 iso= 0.014 + J[10,12](SD/FC) -0.088 0.093 -0.005 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 0.156 0.299 0.340 iso= 0.265 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3240 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6655 -0.7368 0.0087 + 0.8148 1.1355 -0.2104 + -0.0876 -0.2859 -2.8789 +Paramagnetic contribution to J (Hz): + 3.5918 0.6909 -0.0061 + -0.7587 -1.0280 0.2022 + 0.0839 0.2728 2.8113 +Fermi-contact contribution to J (Hz): + 2.2810 0.0000 0.0000 + 0.0000 2.2810 0.0000 + 0.0000 0.0000 2.2810 +Spin-dipolar contribution to J (Hz): + 0.0136 -0.0635 0.0041 + 0.0642 0.0021 0.0036 + -0.0040 -0.0024 0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1071 -0.0132 -0.0043 + -0.0132 -0.3169 0.0325 + -0.0043 0.0325 0.2100 + +Total spin-spin coupling tensor J (Hz): + 2.3281 -0.1226 0.0025 + 0.1070 2.0737 0.0279 + -0.0120 0.0170 2.4343 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 1.141 -3.657 -2.892 iso= -1.803 + J[10,14](PSO) -1.032 3.583 2.824 iso= 1.792 + J[10,14](FC) 2.281 2.281 2.281 iso= 2.281 + J[10,14](SD) 0.002 0.014 0.011 iso= 0.009 + J[10,14](SD/FC) -0.319 0.107 0.212 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 2.072 2.328 2.436 iso= 2.279 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2787 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7135 6.0803 -0.3343 + -2.2937 0.7413 0.0186 + 0.1838 0.4209 2.8110 +Paramagnetic contribution to J (Hz): + -3.2878 -5.2757 0.3262 + 3.1557 -0.8749 0.0039 + -0.1956 -0.4012 -3.2529 +Fermi-contact contribution to J (Hz): + 0.2835 0.0000 0.0000 + 0.0000 0.2835 0.0000 + 0.0000 0.0000 0.2835 +Spin-dipolar contribution to J (Hz): + 0.1679 -0.1739 0.0153 + 0.1466 0.2381 -0.0028 + -0.0047 -0.0188 0.0726 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2169 0.6573 -0.0232 + 0.6573 -0.0756 0.0276 + -0.0232 0.0276 -0.1414 + +Total spin-spin coupling tensor J (Hz): + 1.0941 1.2881 -0.0160 + 1.6659 0.3123 0.0473 + -0.0396 0.0285 -0.2272 + + Diagonalized JT*J matrix: + + J[11,12](DSO) 2.828 -0.173 4.610 iso= 2.422 + J[11,12](PSO) -3.268 -0.545 -3.603 iso= -2.472 + J[11,12](FC) 0.283 0.283 0.283 iso= 0.283 + J[11,12](SD) 0.072 0.233 0.174 iso= 0.160 + J[11,12](SD/FC) -0.139 -0.575 0.713 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -0.224 -0.775 2.178 iso= 0.393 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6863 0.9036 -0.0892 + -0.7370 1.0474 -0.2862 + 0.0125 -0.2071 -2.9837 +Paramagnetic contribution to J (Hz): + 3.6124 -0.8553 0.0866 + 0.6958 -0.9315 0.2720 + -0.0095 0.1972 2.9028 +Fermi-contact contribution to J (Hz): + 3.0203 0.0000 0.0000 + 0.0000 3.0203 0.0000 + 0.0000 0.0000 3.0203 +Spin-dipolar contribution to J (Hz): + 0.0155 0.0371 -0.0017 + -0.0348 0.0031 -0.0017 + 0.0027 0.0019 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0585 -0.0017 -0.0065 + -0.0017 -0.2548 0.0280 + -0.0065 0.0280 0.1965 + +Total spin-spin coupling tensor J (Hz): + 3.0203 0.0836 -0.0108 + -0.0777 2.8845 0.0121 + -0.0009 0.0199 3.1389 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 1.049 -3.675 -2.997 iso= -1.874 + J[11,13](PSO) -0.933 3.601 2.915 iso= 1.861 + J[11,13](FC) 3.020 3.020 3.020 iso= 3.020 + J[11,13](SD) 0.003 0.016 0.003 iso= 0.007 + J[11,13](SD/FC) -0.256 0.058 0.199 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 2.883 3.020 3.140 iso= 3.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5320 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.2599 -1.5299 0.1002 + -3.7846 0.5152 -0.4848 + 0.2405 -0.3774 -4.3487 +Paramagnetic contribution to J (Hz): + 4.1914 1.2156 -0.0756 + 3.4723 -0.3155 0.4466 + -0.2162 0.3392 4.1794 +Fermi-contact contribution to J (Hz): + -0.1521 0.0000 0.0000 + 0.0000 -0.1521 0.0000 + 0.0000 0.0000 -0.1521 +Spin-dipolar contribution to J (Hz): + -0.0582 0.0056 -0.0026 + 0.1286 -0.0976 0.0115 + -0.0102 0.0057 -0.0125 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1045 0.3078 -0.0451 + 0.3078 -0.3147 0.0616 + -0.0451 0.0616 0.4193 + +Total spin-spin coupling tensor J (Hz): + -0.3833 -0.0010 -0.0232 + 0.1241 -0.3647 0.0349 + -0.0310 0.0290 0.0854 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.384 -3.682 -0.028 iso= -2.698 + J[12,13](PSO) 4.211 3.489 0.355 iso= 2.685 + J[12,13](FC) -0.152 -0.152 -0.152 iso= -0.152 + J[12,13](SD) -0.012 -0.020 -0.137 iso= -0.056 + J[12,13](SD/FC) 0.425 0.052 -0.477 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 0.089 -0.313 -0.439 iso= -0.221 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5245 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7138 3.5510 0.0141 + -3.7204 -3.4777 -0.0345 + 0.4656 0.3168 -1.1357 +Paramagnetic contribution to J (Hz): + -2.8021 -3.8272 0.0676 + 3.8721 2.5671 0.0720 + -0.4104 -0.3000 0.7127 +Fermi-contact contribution to J (Hz): + 9.0478 0.0000 0.0000 + 0.0000 9.0478 0.0000 + 0.0000 0.0000 9.0478 +Spin-dipolar contribution to J (Hz): + 0.1495 0.2289 -0.0033 + -0.2293 0.0872 -0.0214 + 0.0256 0.0006 -0.0793 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2414 0.0161 -0.0209 + 0.0161 0.0615 0.0077 + -0.0209 0.0077 0.1799 + +Total spin-spin coupling tensor J (Hz): + 9.8676 -0.0311 0.0574 + -0.0615 8.2860 0.0238 + 0.0598 0.0250 8.7256 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -3.485 -1.138 3.724 iso= -0.300 + J[13,14](PSO) 2.571 0.714 -2.807 iso= 0.159 + J[13,14](FC) 9.048 9.048 9.048 iso= 9.048 + J[13,14](SD) 0.088 -0.080 0.150 iso= 0.052 + J[13,14](SD/FC) 0.062 0.181 -0.243 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 8.283 8.724 9.872 iso= 8.960 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 10 H 11 H 12 H 13 H 14 H + 9 H 0.000 0.015 0.000 0.000 -0.012 0.088 + 10 H 0.015 0.000 8.904 0.265 0.000 2.279 + 11 H 0.000 8.904 0.000 0.393 3.015 0.000 + 12 H 0.000 0.265 0.393 0.000 -0.221 0.000 + 13 H -0.012 0.000 3.015 -0.221 0.000 8.960 + 14 H 0.088 2.279 0.000 0.000 8.960 0.000 + +NMR spin-spin coupling calculation done in 1.3 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 ... 117.933 sec (= 1.966 min) +Startup calculation ... 5.121 sec (= 0.085 min) 4.3 % +SCF iterations ... 70.759 sec (= 1.179 min) 60.0 % +Property integrals ... 3.790 sec (= 0.063 min) 3.2 % +SCF Response ... 36.032 sec (= 0.601 min) 30.6 % +Property calculations ... 2.232 sec (= 0.037 min) 1.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 58 seconds 672 msec diff --git a/Vanilla/4-Hydroxybenzaldehyd/output b/Vanilla/4-Hydroxybenzaldehyd/output new file mode 100644 index 0000000..1980651 --- /dev/null +++ b/Vanilla/4-Hydroxybenzaldehyd/output @@ -0,0 +1,71 @@ +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 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 6 ... ... 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 6 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... 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 9.96 1.00 + 10 7.86 4.00 + 10 7.83 2.00 + 10 7.78 2.00 + 10 7.75 4.00 + 11 6.73 2.00 + 11 6.70 4.00 + 11 6.67 4.00 + 11 6.65 2.00 + 12 4.75 1.00 + 13 6.76 2.00 + 13 6.62 2.00 + 14 7.80 4.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 191.53 1.00 + 2 135.08 1.00 + 3 137.69 4.00 + 4 118.46 4.00 + 5 168.28 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 179.9576 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 458.18 5.00 + 6 -0.00 5.00 + +----------------------------------------------------- +Total time ... 0.008 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +