From 2b8693938beb16eef0a67f59153a8980bb6e5ec5 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:29:45 +0200 Subject: [PATCH] Dateien nach "Butadien/Butadien" hochladen --- Butadien/Butadien/orca.nmrspec | 11 + Butadien/Butadien/orca_nmr.out | 1950 ++++++++++++++ Butadien/Butadien/orca_opt.out | 4412 +++++++++++++++++++++++++++++++ Butadien/Butadien/orca_sscc.inp | 9 + Butadien/Butadien/orca_sscc.out | 2249 ++++++++++++++++ 5 files changed, 8631 insertions(+) create mode 100644 Butadien/Butadien/orca.nmrspec create mode 100644 Butadien/Butadien/orca_nmr.out create mode 100644 Butadien/Butadien/orca_opt.out create mode 100644 Butadien/Butadien/orca_sscc.inp create mode 100644 Butadien/Butadien/orca_sscc.out diff --git a/Butadien/Butadien/orca.nmrspec b/Butadien/Butadien/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/Butadien/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/Butadien/orca_nmr.out b/Butadien/Butadien/orca_nmr.out new file mode 100644 index 0000000..215e4b1 --- /dev/null +++ b/Butadien/Butadien/orca_nmr.out @@ -0,0 +1,1950 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:20:03 2026 + * Host name: algochem-pc1 + * Process ID: 11669 + * Working dir.: /home/kilian/NMRProject/Butadien/Butadien + *********************************** + + + +*************************************** +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 1.846700 -0.240964 -0.073017 + C 0.633985 0.276284 0.227508 + C -0.634243 -0.276659 -0.227752 + C -1.846582 0.241242 0.073206 + H 2.777660 0.214768 0.296206 + H 1.942651 -1.141911 -0.701669 + H 0.574276 1.180580 0.860583 + H -0.574677 -1.180969 -0.860826 + H -2.777542 -0.214564 -0.296080 + H -1.942229 1.142192 0.701841 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.489757 -0.455356 -0.137982 + 1 C 6.0000 0 12.011 1.198058 0.522101 0.429928 + 2 C 6.0000 0 12.011 -1.198546 -0.522810 -0.430389 + 3 C 6.0000 0 12.011 -3.489534 0.455881 0.138339 + 4 H 1.0000 0 1.008 5.249017 0.405853 0.559748 + 5 H 1.0000 0 1.008 3.671078 -2.157899 -1.325962 + 6 H 1.0000 0 1.008 1.085224 2.230973 1.626266 + 7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725 + 8 H 1.0000 0 1.008 -5.248794 -0.405467 -0.559510 + 9 H 1.0000 0 1.008 -3.670281 2.158430 1.326287 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.352234609953 0.00000000 0.00000000 + C 2 1 0 1.456506055200 124.48640731 0.00000000 + C 3 2 1 1.352243696412 124.44962063 180.00193278 + H 1 2 3 1.100319863109 121.72071430 179.99864268 + H 1 2 3 1.102776236738 121.14663754 0.00000000 + H 2 1 3 1.105486488349 119.24918564 179.99912549 + H 3 2 1 1.105489653471 116.27181179 0.00000000 + H 4 3 2 1.100371655865 121.67967097 180.00069990 + H 4 3 2 1.102742587522 121.16777131 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.555353081620 0.00000000 0.00000000 + C 2 1 0 2.752397556725 124.48640731 0.00000000 + C 3 2 1 2.555370252540 124.44962063 180.00193278 + H 1 2 3 2.079303200990 121.72071430 179.99864268 + H 1 2 3 2.083945074431 121.14663754 0.00000000 + H 2 1 3 2.089066707730 119.24918564 179.99912549 + H 3 2 1 2.089072688944 116.27181179 0.00000000 + H 4 3 2 2.079401075115 121.67967097 180.00069990 + H 4 3 2 2.083881486628 121.16777131 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 10 +Number of basis functions ... 486 +Number of shells ... 146 +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 ... 2126 + # of shells in Aux-J ... 502 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 2126 + # of shells in Aux-JK ... 502 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 2126 + # of shells in Aux-C ... 502 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 146 + => 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 ... 10731 +Shell pairs after pre-screening ... 9693 +Total number of primitive shell pairs ... 26829 +Primitive shell pairs kept ... 19093 + la=0 lb=0: 955 shell pairs + la=1 lb=0: 2280 shell pairs + la=1 lb=1: 1366 shell pairs + la=2 lb=0: 1154 shell pairs + la=2 lb=1: 1374 shell pairs + la=2 lb=2: 361 shell pairs + la=3 lb=0: 574 shell pairs + la=3 lb=1: 664 shell pairs + la=3 lb=2: 336 shell pairs + la=3 lb=3: 87 shell pairs + la=4 lb=0: 168 shell pairs + la=4 lb=1: 206 shell pairs + la=4 lb=2: 106 shell pairs + la=4 lb=3: 52 shell pairs + la=4 lb=4: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 486 fit in memory +:Max Core in MB = 4096.00 + MB in use = 19.51 + MB left = 4076.49 + MB needed = 3.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792109391748 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.422e-05 +Time for diagonalization ... 0.018 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.008 sec +Total time needed ... 0.027 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 ... 46242 +Total number of batches ... 726 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4624 +Grids setup in 0.1 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: 33.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 2126 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 30 + Basis Dimension Dim .... 486 + Nuclear Repulsion ENuc .... 102.7921093917 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 ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 29.998959438 + EX = -22.133793525 + EC = -0.942470938 + EX+EC = -23.076264463 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 30.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -155.9730037856684248 0.00e+00 1.12e-03 1.94e-02 1.37e-01 0.700 0.7 + 2 -156.0284641721552248 -5.55e-02 8.10e-04 1.12e-02 7.06e-02 0.700 0.7 + ***Turning on AO-DIIS*** + 3 -156.0504373349833145 -2.20e-02 4.92e-04 8.98e-03 2.51e-02 0.700 0.6 + 4 -156.0627177930184644 -1.23e-02 1.13e-03 2.65e-02 1.43e-02 0.000 0.6 + 5 -156.0895262072778564 -2.68e-02 1.21e-04 1.77e-03 5.63e-03 0.000 0.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -156.0897395369240712 -2.13e-04 4.79e-05 5.34e-04 1.56e-03 0.6 + *** Restarting incremental Fock matrix formation *** + 7 -156.0897595783646352 -2.00e-05 3.90e-05 5.40e-04 3.25e-04 0.7 + 8 -156.0897577424911447 1.84e-06 1.52e-05 1.87e-04 7.17e-04 0.7 + 9 -156.0897617131121251 -3.97e-06 1.04e-05 1.16e-04 8.14e-05 0.8 + 10 -156.0897617918202513 -7.87e-08 2.15e-06 3.94e-05 4.52e-05 0.7 + 11 -156.0897618848597972 -9.30e-08 1.86e-06 2.59e-05 1.43e-05 0.7 + 12 -156.0897618063206664 7.85e-08 7.74e-07 1.06e-05 4.47e-06 0.9 + 13 -156.0897618854344273 -7.91e-08 3.11e-07 5.92e-06 4.17e-07 0.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -156.08976184877605 Eh -4247.41835 eV + +Components: +Nuclear Repulsion : 102.79210939174835 Eh 2797.11550 eV +Electronic Energy : -258.88187124052439 Eh -7044.53385 eV +One Electron Energy: -411.65489214778194 Eh -11201.69910 eV +Two Electron Energy: 152.77302090725755 Eh 4157.16525 eV + +Virial components: +Potential Energy : -311.24555674134206 Eh -8469.42218 eV +Kinetic Energy : 155.15579489256601 Eh 4222.00382 eV +Virial Ratio : 2.00601954285276 + +DFT components: +N(Alpha) : 15.000003734262 electrons +N(Beta) : 15.000003734262 electrons +N(Total) : 30.000007468524 electrons +E(X) : -22.936201985051 Eh +E(C) : -0.950787024826 Eh +E(XC) : -23.886989009877 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.9114e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9214e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1133e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5626e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.1719e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2429e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.001690 -272.1598 + 1 2.0000 -10.001449 -272.1533 + 2 2.0000 -9.994457 -271.9630 + 3 2.0000 -9.994434 -271.9624 + 4 2.0000 -0.747824 -20.3493 + 5 2.0000 -0.678228 -18.4555 + 6 2.0000 -0.559747 -15.2315 + 7 2.0000 -0.506797 -13.7906 + 8 2.0000 -0.424263 -11.5448 + 9 2.0000 -0.420421 -11.4402 + 10 2.0000 -0.354049 -9.6342 + 11 2.0000 -0.350199 -9.5294 + 12 2.0000 -0.312563 -8.5053 + 13 2.0000 -0.296267 -8.0618 + 14 2.0000 -0.213028 -5.7968 + 15 0.0000 -0.066163 -1.8004 + 16 0.0000 0.009378 0.2552 + 17 0.0000 0.012384 0.3370 + 18 0.0000 0.015998 0.4353 + 19 0.0000 0.016781 0.4566 + 20 0.0000 0.050726 1.3803 + 21 0.0000 0.053084 1.4445 + 22 0.0000 0.062779 1.7083 + 23 0.0000 0.078484 2.1357 + 24 0.0000 0.087647 2.3850 + 25 0.0000 0.093262 2.5378 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.253767 + 1 C : -0.049870 + 2 C : -0.049960 + 3 C : -0.253753 + 4 H : 0.115192 + 5 H : 0.101913 + 6 H : 0.086507 + 7 H : 0.086599 + 8 H : 0.115156 + 9 H : 0.101981 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.241895 s : 3.241895 + pz : 0.978401 p : 2.944563 + px : 0.972541 + py : 0.993621 + dz2 : 0.004591 d : 0.061330 + dxz : 0.014558 + dyz : 0.008190 + dx2y2 : 0.017776 + dxy : 0.016216 + f0 : 0.000837 f : 0.005521 + f+1 : 0.000734 + f-1 : 0.000238 + f+2 : 0.000765 + f-2 : 0.000764 + f+3 : 0.001221 + f-3 : 0.000963 + g0 : 0.000031 g : 0.000458 + g+1 : 0.000052 + g-1 : 0.000008 + g+2 : 0.000034 + g-2 : 0.000030 + g+3 : 0.000028 + g-3 : 0.000094 + g+4 : 0.000083 + g-4 : 0.000097 + + 1 C s : 3.166918 s : 3.166918 + pz : 0.946699 p : 2.789342 + px : 0.882879 + py : 0.959764 + dz2 : 0.007563 d : 0.084905 + dxz : 0.025220 + dyz : 0.007167 + dx2y2 : 0.023492 + dxy : 0.021463 + f0 : 0.000987 f : 0.008110 + f+1 : 0.001101 + f-1 : 0.000401 + f+2 : 0.001127 + f-2 : 0.001050 + f+3 : 0.002098 + f-3 : 0.001346 + g0 : 0.000050 g : 0.000594 + g+1 : 0.000060 + g-1 : 0.000011 + g+2 : 0.000048 + g-2 : 0.000037 + g+3 : 0.000042 + g-3 : 0.000117 + g+4 : 0.000119 + g-4 : 0.000111 + + 2 C s : 3.166892 s : 3.166892 + pz : 0.946689 p : 2.789457 + px : 0.883025 + py : 0.959743 + dz2 : 0.007568 d : 0.084907 + dxz : 0.025215 + dyz : 0.007165 + dx2y2 : 0.023497 + dxy : 0.021461 + f0 : 0.000986 f : 0.008110 + f+1 : 0.001101 + f-1 : 0.000401 + f+2 : 0.001126 + f-2 : 0.001052 + f+3 : 0.002098 + f-3 : 0.001346 + g0 : 0.000050 g : 0.000594 + g+1 : 0.000060 + g-1 : 0.000011 + g+2 : 0.000048 + g-2 : 0.000037 + g+3 : 0.000042 + g-3 : 0.000117 + g+4 : 0.000119 + g-4 : 0.000111 + + 3 C s : 3.241939 s : 3.241939 + pz : 0.978346 p : 2.944502 + px : 0.972596 + py : 0.993559 + dz2 : 0.004594 d : 0.061332 + dxz : 0.014556 + dyz : 0.008187 + dx2y2 : 0.017778 + dxy : 0.016217 + f0 : 0.000837 f : 0.005522 + f+1 : 0.000734 + f-1 : 0.000238 + f+2 : 0.000764 + f-2 : 0.000766 + f+3 : 0.001220 + f-3 : 0.000963 + g0 : 0.000031 g : 0.000458 + g+1 : 0.000052 + g-1 : 0.000008 + g+2 : 0.000034 + g-2 : 0.000030 + g+3 : 0.000028 + g-3 : 0.000095 + g+4 : 0.000083 + g-4 : 0.000097 + + 4 H s : 0.834867 s : 0.834867 + pz : 0.016009 p : 0.045344 + px : 0.015710 + py : 0.013625 + dz2 : 0.000569 d : 0.004511 + dxz : 0.001134 + dyz : 0.000406 + dx2y2 : 0.001237 + dxy : 0.001166 + f0 : 0.000015 f : 0.000087 + f+1 : 0.000004 + f-1 : 0.000001 + f+2 : 0.000012 + f-2 : 0.000018 + f+3 : -0.000001 + f-3 : 0.000037 + + 5 H s : 0.847439 s : 0.847439 + pz : 0.017481 p : 0.045956 + px : 0.010990 + py : 0.017485 + dz2 : 0.000870 d : 0.004606 + dxz : 0.000519 + dyz : 0.001322 + dx2y2 : 0.000873 + dxy : 0.001022 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000000 + f-1 : 0.000010 + f+2 : 0.000047 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000015 + + 6 H s : 0.861047 s : 0.861047 + pz : 0.017921 p : 0.047051 + px : 0.010189 + py : 0.018941 + dz2 : 0.000893 d : 0.005315 + dxz : 0.000615 + dyz : 0.001614 + dx2y2 : 0.001038 + dxy : 0.001154 + f0 : 0.000013 f : 0.000080 + f+1 : 0.000000 + f-1 : 0.000009 + f+2 : 0.000048 + f-2 : -0.000003 + f+3 : -0.000002 + f-3 : 0.000016 + + 7 H s : 0.860969 s : 0.860969 + pz : 0.017918 p : 0.047038 + px : 0.010183 + py : 0.018937 + dz2 : 0.000893 d : 0.005314 + dxz : 0.000615 + dyz : 0.001614 + dx2y2 : 0.001038 + dxy : 0.001154 + f0 : 0.000013 f : 0.000080 + f+1 : 0.000000 + f-1 : 0.000009 + f+2 : 0.000048 + f-2 : -0.000003 + f+3 : -0.000002 + f-3 : 0.000016 + + 8 H s : 0.834917 s : 0.834917 + pz : 0.016007 p : 0.045331 + px : 0.015701 + py : 0.013623 + dz2 : 0.000568 d : 0.004510 + dxz : 0.001134 + dyz : 0.000406 + dx2y2 : 0.001236 + dxy : 0.001166 + f0 : 0.000015 f : 0.000087 + f+1 : 0.000004 + f-1 : 0.000001 + f+2 : 0.000012 + f-2 : 0.000018 + f+3 : -0.000001 + f-3 : 0.000037 + + 9 H s : 0.847365 s : 0.847365 + pz : 0.017482 p : 0.045960 + px : 0.010991 + py : 0.017488 + dz2 : 0.000870 d : 0.004607 + dxz : 0.000519 + dyz : 0.001323 + dx2y2 : 0.000873 + dxy : 0.001022 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000000 + f-1 : 0.000010 + f+2 : 0.000047 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000015 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.235825 + 1 C : 0.032353 + 2 C : 0.032423 + 3 C : 0.235854 + 4 H : -0.099075 + 5 H : -0.096845 + 6 H : -0.072333 + 7 H : -0.072310 + 8 H : -0.099056 + 9 H : -0.096836 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.576703 s : 2.576703 + pz : 0.846345 p : 2.784210 + px : 1.019026 + py : 0.918839 + dz2 : 0.027266 d : 0.364018 + dxz : 0.071279 + dyz : 0.047872 + dx2y2 : 0.119033 + dxy : 0.098568 + f0 : 0.004096 f : 0.036933 + f+1 : 0.004872 + f-1 : 0.000890 + f+2 : 0.005007 + f-2 : 0.005289 + f+3 : 0.009214 + f-3 : 0.007564 + g0 : 0.000253 g : 0.002311 + g+1 : 0.000372 + g-1 : 0.000096 + g+2 : 0.000144 + g-2 : 0.000199 + g+3 : 0.000151 + g-3 : 0.000439 + g+4 : 0.000321 + g-4 : 0.000337 + + 1 C s : 2.568362 s : 2.568362 + pz : 0.843044 p : 2.777934 + px : 1.021595 + py : 0.913295 + dz2 : 0.046305 d : 0.564829 + dxz : 0.129110 + dyz : 0.069199 + dx2y2 : 0.174583 + dxy : 0.145634 + f0 : 0.004686 f : 0.053623 + f+1 : 0.008539 + f-1 : 0.001154 + f+2 : 0.006749 + f-2 : 0.007886 + f+3 : 0.015641 + f-3 : 0.008967 + g0 : 0.000362 g : 0.002899 + g+1 : 0.000379 + g-1 : 0.000106 + g+2 : 0.000193 + g-2 : 0.000245 + g+3 : 0.000246 + g-3 : 0.000475 + g+4 : 0.000520 + g-4 : 0.000373 + + 2 C s : 2.568372 s : 2.568372 + pz : 0.843058 p : 2.777916 + px : 1.021513 + py : 0.913345 + dz2 : 0.046305 d : 0.564767 + dxz : 0.129065 + dyz : 0.069218 + dx2y2 : 0.174575 + dxy : 0.145603 + f0 : 0.004685 f : 0.053623 + f+1 : 0.008540 + f-1 : 0.001154 + f+2 : 0.006744 + f-2 : 0.007894 + f+3 : 0.015642 + f-3 : 0.008964 + g0 : 0.000362 g : 0.002899 + g+1 : 0.000379 + g-1 : 0.000106 + g+2 : 0.000193 + g-2 : 0.000246 + g+3 : 0.000246 + g-3 : 0.000475 + g+4 : 0.000520 + g-4 : 0.000373 + + 3 C s : 2.576706 s : 2.576706 + pz : 0.846338 p : 2.784180 + px : 1.018961 + py : 0.918881 + dz2 : 0.027277 d : 0.364015 + dxz : 0.071253 + dyz : 0.047891 + dx2y2 : 0.119053 + dxy : 0.098541 + f0 : 0.004096 f : 0.036934 + f+1 : 0.004873 + f-1 : 0.000890 + f+2 : 0.005004 + f-2 : 0.005296 + f+3 : 0.009214 + f-3 : 0.007561 + g0 : 0.000253 g : 0.002311 + g+1 : 0.000372 + g-1 : 0.000096 + g+2 : 0.000144 + g-2 : 0.000199 + g+3 : 0.000151 + g-3 : 0.000440 + g+4 : 0.000321 + g-4 : 0.000336 + + 4 H s : 0.793983 s : 0.793983 + pz : 0.071845 p : 0.241819 + px : 0.097220 + py : 0.072755 + dz2 : 0.007800 d : 0.061637 + dxz : 0.015071 + dyz : 0.005511 + dx2y2 : 0.017671 + dxy : 0.015585 + f0 : 0.000127 f : 0.001636 + f+1 : 0.000281 + f-1 : 0.000065 + f+2 : 0.000222 + f-2 : 0.000238 + f+3 : 0.000401 + f-3 : 0.000301 + + 5 H s : 0.791623 s : 0.791623 + pz : 0.084044 p : 0.241867 + px : 0.054534 + py : 0.103289 + dz2 : 0.012237 d : 0.061731 + dxz : 0.007373 + dyz : 0.015883 + dx2y2 : 0.011471 + dxy : 0.014768 + f0 : 0.000124 f : 0.001624 + f+1 : 0.000028 + f-1 : 0.000437 + f+2 : 0.000287 + f-2 : 0.000317 + f+3 : 0.000247 + f-3 : 0.000184 + + 6 H s : 0.776383 s : 0.776383 + pz : 0.079856 p : 0.231325 + px : 0.049705 + py : 0.101764 + dz2 : 0.011977 d : 0.062964 + dxz : 0.007468 + dyz : 0.016782 + dx2y2 : 0.011821 + dxy : 0.014916 + f0 : 0.000129 f : 0.001661 + f+1 : 0.000025 + f-1 : 0.000431 + f+2 : 0.000306 + f-2 : 0.000328 + f+3 : 0.000256 + f-3 : 0.000186 + + 7 H s : 0.776409 s : 0.776409 + pz : 0.079848 p : 0.231286 + px : 0.049686 + py : 0.101752 + dz2 : 0.011975 d : 0.062954 + dxz : 0.007466 + dyz : 0.016781 + dx2y2 : 0.011820 + dxy : 0.014912 + f0 : 0.000129 f : 0.001661 + f+1 : 0.000025 + f-1 : 0.000431 + f+2 : 0.000306 + f-2 : 0.000328 + f+3 : 0.000256 + f-3 : 0.000186 + + 8 H s : 0.793971 s : 0.793971 + pz : 0.071836 p : 0.241814 + px : 0.097236 + py : 0.072742 + dz2 : 0.007801 d : 0.061636 + dxz : 0.015069 + dyz : 0.005510 + dx2y2 : 0.017672 + dxy : 0.015583 + f0 : 0.000127 f : 0.001635 + f+1 : 0.000281 + f-1 : 0.000065 + f+2 : 0.000222 + f-2 : 0.000238 + f+3 : 0.000401 + f-3 : 0.000301 + + 9 H s : 0.791628 s : 0.791628 + pz : 0.084039 p : 0.241853 + px : 0.054531 + py : 0.103283 + dz2 : 0.012237 d : 0.061730 + dxz : 0.007371 + dyz : 0.015885 + dx2y2 : 0.011472 + dxy : 0.014766 + f0 : 0.000124 f : 0.001625 + f+1 : 0.000028 + f-1 : 0.000437 + f+2 : 0.000287 + f-2 : 0.000317 + f+3 : 0.000247 + f-3 : 0.000184 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2538 6.0000 -0.2538 3.9035 3.9035 -0.0000 + 1 C 6.0499 6.0000 -0.0499 3.8650 3.8650 -0.0000 + 2 C 6.0500 6.0000 -0.0500 3.8650 3.8650 -0.0000 + 3 C 6.2538 6.0000 -0.2538 3.9036 3.9036 0.0000 + 4 H 0.8848 1.0000 0.1152 1.0326 1.0326 -0.0000 + 5 H 0.8981 1.0000 0.1019 1.0401 1.0401 -0.0000 + 6 H 0.9135 1.0000 0.0865 1.0304 1.0304 -0.0000 + 7 H 0.9134 1.0000 0.0866 1.0304 1.0304 -0.0000 + 8 H 0.8848 1.0000 0.1152 1.0326 1.0326 0.0000 + 9 H 0.8980 1.0000 0.1020 1.0401 1.0401 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7281 B( 0-C , 3-C ) : 0.1218 B( 0-C , 4-H ) : 1.0054 +B( 0-C , 5-H ) : 1.0088 B( 1-C , 2-C ) : 1.0817 B( 1-C , 6-H ) : 1.0142 +B( 2-C , 3-C ) : 1.7281 B( 2-C , 7-H ) : 1.0142 B( 3-C , 8-H ) : 1.0054 +B( 3-C , 9-H ) : 1.0087 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 10 sec + +Total time .... 10.157 sec +Sum of individual times .... 9.708 sec ( 95.6%) + +SCF preparation .... 0.421 sec ( 4.1%) +Fock matrix formation .... 8.406 sec ( 82.8%) + Startup .... 0.013 sec ( 0.2% of F) + Split-RI-J .... 4.711 sec ( 56.0% of F) + XC integration .... 3.979 sec ( 47.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.329 sec ( 8.3% of XC) + Density eval. .... 1.067 sec ( 26.8% of XC) + XC-Functional eval. .... 0.048 sec ( 1.2% of XC) + XC-Potential eval. .... 1.690 sec ( 42.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.070 sec ( 0.7%) +Total Energy calculation .... 0.034 sec ( 0.3%) +Population analysis .... 0.035 sec ( 0.3%) +Orbital Transformation .... 0.093 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.346 sec ( 3.4%) +SOSCF solution .... 0.303 sec ( 3.0%) +Finished LeanSCF after 10.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 35.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 10 +Number of basis functions ... 486 +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 ( 10 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0001, -0.0000, -0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.0 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 2.3 sec) + DFT XC-terms ... done ( 6.3 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 15 NV= 471 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.0 sec) + Recalculating density on grid ... done ( 0.2 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 1.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 10.1 sec) + + +Property integrals calculated in 10.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 69.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -156.089761848776 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 10 +Number of basis functions ... 486 +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 ... -0.000054 -0.000037 -0.000021 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 30 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 ... 486 +Dimension of the CPSCF-problem ... 7065 +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 = 7.7837e-02 ( 0.2 sec 0/ 3 done) + ITERATION 1: ||err||_max = 8.2840e-04 ( 0.3 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.1939e-05 ( 0.3 sec 3/ 3 done) + +CP-SCF equations solved in 0.8 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 44.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 10 +Number of basis functions ... 486 +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 ... -0.000054 -0.000037 -0.000021 + +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 ( 10 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 : -156.0897618487760496 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000448323 -0.000188176 -0.000121092 +Nuclear contribution : 0.000290815 0.000201237 0.000114576 + ----------------------------------------- +Total Dipole Moment : -0.000157508 0.000013061 -0.000006516 + ----------------------------------------- +Magnitude (a.u.) : 0.000158183 +Magnitude (Debye) : 0.000402070 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.387982 0.145252 0.131491 +Rotational constants in MHz : 41610.647259 4354.533621 3942.004776 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000158 -0.000003 -0.000006 +x,y,z [Debye]: -0.000402 -0.000009 -0.000016 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.3 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.123 -5.091 -1.997 + -4.922 251.632 9.480 + -1.858 9.468 244.352 + +Paramagnetic contribution to the shielding tensor (ppm): + -230.154 -30.076 -28.704 + -31.204 -211.122 -89.805 + -29.618 -89.741 -150.403 + +Total shielding tensor (ppm): + 37.969 -35.166 -30.701 + -36.126 40.510 -80.325 + -31.476 -80.273 93.949 + + + Diagonalized sT*s matrix: + + sDSO 256.038 270.280 237.789 iso= 254.702 + sPSO -300.307 -205.629 -85.743 iso= -197.227 + --------------- --------------- --------------- + Total -44.270 64.651 152.046 iso= 57.476 + + Orientation: + X 0.4705354 0.8813122 -0.0434207 + Y 0.7098391 -0.4072979 -0.5746624 + Z 0.5241421 -0.2395773 0.8172379 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.023 -0.671 1.219 + -1.155 249.259 8.093 + 0.884 8.121 243.431 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.918 -24.927 -24.941 + -20.310 -245.890 -104.923 + -21.676 -105.174 -173.342 + +Total shielding tensor (ppm): + 30.105 -25.598 -23.722 + -21.464 3.369 -96.831 + -20.792 -97.053 70.089 + + + Diagonalized sT*s matrix: + + sDSO 269.390 255.651 237.671 iso= 254.238 + sPSO -230.292 -330.628 -98.231 iso= -219.717 + --------------- --------------- --------------- + Total 39.099 -74.976 139.441 iso= 34.521 + + Orientation: + X 0.9738830 0.2230202 -0.0425893 + Y -0.2064609 0.7917992 -0.5748287 + Z -0.0944763 0.5686089 0.8171647 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.017 -0.671 1.219 + -1.156 249.272 8.089 + 0.883 8.117 243.445 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.915 -24.911 -24.933 + -20.327 -245.904 -104.936 + -21.692 -105.184 -173.340 + +Total shielding tensor (ppm): + 30.102 -25.582 -23.715 + -21.484 3.368 -96.846 + -20.809 -97.067 70.105 + + + Diagonalized sT*s matrix: + + sDSO 269.382 255.664 237.688 iso= 254.245 + sPSO -230.275 -330.661 -98.223 iso= -219.720 + --------------- --------------- --------------- + Total 39.107 -74.997 139.465 iso= 34.525 + + Orientation: + X 0.9737429 0.2236275 -0.0426083 + Y -0.2069673 0.7916787 -0.5748125 + Z -0.0948118 0.5685381 0.8171751 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.119 -5.093 -1.998 + -4.925 251.632 9.482 + -1.859 9.470 244.349 + +Paramagnetic contribution to the shielding tensor (ppm): + -230.145 -30.066 -28.699 + -31.212 -211.165 -89.823 + -29.625 -89.757 -150.426 + +Total shielding tensor (ppm): + 37.973 -35.159 -30.697 + -36.137 40.468 -80.340 + -31.484 -80.287 93.923 + + + Diagonalized sT*s matrix: + + sDSO 256.033 270.281 237.785 iso= 254.700 + sPSO -300.338 -205.641 -85.757 iso= -197.245 + --------------- --------------- --------------- + Total -44.305 64.641 152.029 iso= 57.455 + + Orientation: + X 0.4698211 0.8816923 -0.0434377 + Y 0.7101760 -0.4067370 -0.5746434 + Z 0.5243264 -0.2391312 0.8172504 + + -------------- + Nucleus 4H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.898 4.305 4.057 + 4.366 25.364 4.573 + 4.104 4.569 22.615 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.995 -5.235 -4.567 + -6.505 -0.307 -4.763 + -5.469 -4.695 2.394 + +Total shielding tensor (ppm): + 27.903 -0.930 -0.510 + -2.139 25.057 -0.190 + -1.365 -0.126 25.009 + + + Diagonalized sT*s matrix: + + sDSO 34.875 19.187 32.815 iso= 28.959 + sPSO -10.818 5.982 -4.071 iso= -2.969 + --------------- --------------- --------------- + Total 24.056 25.169 28.744 iso= 25.990 + + Orientation: + X 0.4094149 -0.0423668 -0.9113641 + Y 0.7362585 -0.5745816 0.3574624 + Z 0.5387976 0.8173500 0.2040493 + + -------------- + Nucleus 5H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.827 -2.997 -1.851 + -2.823 34.636 7.392 + -1.728 7.383 29.019 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.771 0.267 0.067 + 2.350 -9.939 -7.944 + 1.510 -8.050 -4.060 + +Total shielding tensor (ppm): + 28.056 -2.730 -1.784 + -0.473 24.697 -0.552 + -0.218 -0.667 24.959 + + + Diagonalized sT*s matrix: + + sDSO 35.452 23.917 33.113 iso= 30.827 + sPSO -12.009 1.525 -4.286 iso= -4.924 + --------------- --------------- --------------- + Total 23.443 25.442 28.827 iso= 25.904 + + Orientation: + X -0.4018548 -0.0418931 -0.9147446 + Y -0.7373964 -0.5774709 0.3503910 + Z -0.5429174 0.8153357 0.2011676 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.954 0.101 0.154 + -0.253 36.390 6.326 + -0.094 6.345 31.840 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.092 -0.940 -0.548 + -0.681 -13.644 -7.336 + -0.359 -7.347 -8.461 + +Total shielding tensor (ppm): + 27.862 -0.839 -0.395 + -0.935 22.746 -1.010 + -0.453 -1.002 23.378 + + + Diagonalized sT*s matrix: + + sDSO 40.536 27.380 29.269 iso= 32.395 + sPSO -18.683 -3.272 -1.243 iso= -7.733 + --------------- --------------- --------------- + Total 21.852 24.109 28.026 iso= 24.662 + + Orientation: + X 0.1579149 -0.0435497 -0.9864919 + Y 0.8035795 -0.5749254 0.1540155 + Z 0.5738665 0.8170461 0.0557936 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.948 0.103 0.155 + -0.251 36.389 6.329 + -0.093 6.348 31.835 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.091 -0.940 -0.549 + -0.681 -13.643 -7.341 + -0.359 -7.352 -8.456 + +Total shielding tensor (ppm): + 27.858 -0.837 -0.393 + -0.932 22.746 -1.011 + -0.451 -1.004 23.379 + + + Diagonalized sT*s matrix: + + sDSO 40.538 27.373 29.261 iso= 32.391 + sPSO -18.686 -3.263 -1.240 iso= -7.730 + --------------- --------------- --------------- + Total 21.852 24.111 28.021 iso= 24.661 + + Orientation: + X 0.1575780 -0.0435597 -0.9865453 + Y 0.8036259 -0.5749326 0.1537463 + Z 0.5738942 0.8170404 0.0555910 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.899 4.303 4.057 + 4.364 25.360 4.576 + 4.104 4.572 22.608 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.991 -5.233 -4.566 + -6.506 -0.305 -4.766 + -5.470 -4.698 2.398 + +Total shielding tensor (ppm): + 27.908 -0.930 -0.509 + -2.141 25.055 -0.190 + -1.366 -0.126 25.007 + + + Diagonalized sT*s matrix: + + sDSO 34.864 19.178 32.825 iso= 28.956 + sPSO -10.809 5.988 -4.077 iso= -2.966 + --------------- --------------- --------------- + Total 24.054 25.166 28.749 iso= 25.990 + + Orientation: + X 0.4089038 -0.0423732 -0.9115932 + Y 0.7364872 -0.5745360 0.3570643 + Z 0.5388731 0.8173817 0.2037227 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.825 -2.994 -1.849 + -2.819 34.637 7.391 + -1.725 7.382 29.021 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.771 0.265 0.066 + 2.348 -9.945 -7.946 + 1.508 -8.052 -4.064 + +Total shielding tensor (ppm): + 28.053 -2.729 -1.783 + -0.472 24.692 -0.555 + -0.217 -0.670 24.957 + + + Diagonalized sT*s matrix: + + sDSO 35.460 23.919 33.103 iso= 30.828 + sPSO -12.022 1.522 -4.280 iso= -4.927 + --------------- --------------- --------------- + Total 23.438 25.442 28.823 iso= 25.901 + + Orientation: + X -0.4014635 -0.0418990 -0.9149161 + Y -0.7375606 -0.5774471 0.3500847 + Z -0.5429838 0.8153523 0.2009209 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 57.476 141.855 + 1 C 34.521 157.379 + 2 C 34.525 157.410 + 3 C 57.455 141.861 + 4 H 25.990 4.132 + 5 H 25.904 4.385 + 6 H 24.662 5.045 + 7 H 24.661 5.040 + 8 H 25.990 4.138 + 9 H 25.901 4.383 + + +NMR shielding tensor and spin rotation calculation done in 0.3 sec + +Maximum memory used throughout the entire PROP-calculation: 36.4 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 ... 25.897 sec (= 0.432 min) +Startup calculation ... 1.279 sec (= 0.021 min) 4.9 % +SCF iterations ... 11.216 sec (= 0.187 min) 43.3 % +Property integrals ... 10.809 sec (= 0.180 min) 41.7 % +SCF Response ... 1.744 sec (= 0.029 min) 6.7 % +Property calculations ... 0.848 sec (= 0.014 min) 3.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 718 msec diff --git a/Butadien/Butadien/orca_opt.out b/Butadien/Butadien/orca_opt.out new file mode 100644 index 0000000..523c17a --- /dev/null +++ b/Butadien/Butadien/orca_opt.out @@ -0,0 +1,4412 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:19:36 2026 + * Host name: algochem-pc1 + * Process ID: 10312 + * Working dir.: /home/kilian/NMRProject/Butadien/Butadien + *********************************** + + + +*************************************** +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 .... 33 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3253 0.792447 + 2. B(C 2,C 1) 1.4574 0.487695 + 3. B(C 3,C 2) 1.3245 0.794640 + 4. B(H 4,C 0) 1.0832 0.369263 + 5. B(H 5,C 0) 1.0839 0.368291 + 6. B(H 6,C 1) 1.0751 0.380375 + 7. B(H 7,C 2) 1.0965 0.351602 + 8. B(H 8,C 3) 1.0886 0.361925 + 9. B(H 9,C 3) 1.0792 0.374655 + 10. A(C 1,C 0,H 5) 119.6679 0.369406 + 11. A(C 1,C 0,H 4) 123.5920 0.369573 + 12. A(H 4,C 0,H 5) 116.7401 0.293027 + 13. A(C 0,C 1,C 2) 120.1677 0.434486 + 14. A(C 0,C 1,H 6) 120.3850 0.371463 + 15. A(C 2,C 1,H 6) 119.4473 0.342072 + 16. A(C 1,C 2,C 3) 123.3483 0.434702 + 17. A(C 3,C 2,H 7) 117.2168 0.366652 + 18. A(C 1,C 2,H 7) 119.4348 0.337606 + 19. A(H 8,C 3,H 9) 119.9992 0.292891 + 20. A(C 2,C 3,H 9) 117.1477 0.370672 + 21. A(C 2,C 3,H 8) 122.8531 0.368476 + 22. D(C 2,C 1,C 0,H 5) -0.0005 0.045286 + 23. D(H 6,C 1,C 0,H 4) -0.0013 0.045286 + 24. D(C 2,C 1,C 0,H 4) 179.9996 0.045286 + 25. D(H 6,C 1,C 0,H 5) 179.9987 0.045286 + 26. D(C 3,C 2,C 1,H 6) 0.0012 0.016195 + 27. D(H 7,C 2,C 1,C 0) -0.0011 0.016195 + 28. D(C 3,C 2,C 1,C 0) -179.9996 0.016195 + 29. D(H 7,C 2,C 1,H 6) 179.9997 0.016195 + 30. D(H 9,C 3,C 2,H 7) -179.9976 0.045564 + 31. D(H 9,C 3,C 2,C 1) 0.0009 0.045564 + 32. D(H 8,C 3,C 2,H 7) 0.0014 0.045564 + 33. D(H 8,C 3,C 2,C 1) 179.9999 0.045564 + ----------------------------------------------------------------- + +Number of atoms .... 10 +Number of degrees of freedom .... 33 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.794478 -0.219030 -0.060279 + C 0.627177 0.321332 0.258823 + C -0.612135 -0.273991 -0.224723 + C -1.811633 0.213098 0.055213 + H 2.747819 0.176753 0.267948 + H 1.822874 -1.105941 -0.682672 + H 0.585574 1.201013 0.875466 + H -0.569466 -1.171187 -0.853637 + H -2.732361 -0.238229 -0.310391 + H -1.852327 1.096181 0.674254 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.391072 -0.413907 -0.113911 + 1 C 6.0000 0 12.011 1.185193 0.607229 0.489105 + 2 C 6.0000 0 12.011 -1.156768 -0.517768 -0.424665 + 3 C 6.0000 0 12.011 -3.423490 0.402697 0.104337 + 4 H 1.0000 0 1.008 5.192625 0.334015 0.506348 + 5 H 1.0000 0 1.008 3.444733 -2.089926 -1.290063 + 6 H 1.0000 0 1.008 1.106574 2.269586 1.654391 + 7 H 1.0000 0 1.008 -1.076135 -2.213223 -1.613140 + 8 H 1.0000 0 1.008 -5.163414 -0.450188 -0.586554 + 9 H 1.0000 0 1.008 -3.500391 2.071482 1.274155 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.325295741353 0.00000000 0.00000000 + C 2 1 0 1.457436256510 120.16772756 0.00000000 + C 3 2 1 1.324543434554 123.34833449 180.00037855 + H 1 2 3 1.083160287722 123.59204944 179.99955558 + H 1 2 3 1.083877530529 119.66789972 0.00000000 + H 2 1 3 1.075089791980 120.38501106 179.99918787 + H 3 2 1 1.096500855163 119.43484342 0.00000000 + H 4 3 2 1.088624083754 122.85314991 179.99993535 + H 4 3 2 1.079214226280 117.14765746 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.504445997610 0.00000000 0.00000000 + C 2 1 0 2.754155382451 120.16772756 0.00000000 + C 3 2 1 2.503024343791 123.34833449 180.00037855 + H 1 2 3 2.046876302935 123.59204944 179.99955558 + H 1 2 3 2.048231695411 119.66789972 0.00000000 + H 2 1 3 2.031625276216 120.38501106 179.99918787 + H 3 2 1 2.072086321868 119.43484342 0.00000000 + H 4 3 2 2.057201381086 122.85314991 179.99993535 + H 4 3 2 2.039419327502 117.14765746 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 887 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2532 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 330 shell pairs + la=1 lb=1: 102 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.40 + MB left = 4091.60 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 104.611279433896 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.627e-03 +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 ... 0.004 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 ... 43770 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4377 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.0 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 .... 262 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 30 + Basis Dimension Dim .... 86 + Nuclear Repulsion ENuc .... 104.6112794339 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 ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 29.998673151 + EX = -22.171582296 + EC = -0.947695443 + EX+EC = -23.119277738 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -155.5491833871577967 0.00e+00 1.27e-02 6.03e-02 1.24e-01 0.700 0.0 + 2 -155.5990249295939236 -4.98e-02 9.59e-03 3.75e-02 6.47e-02 0.700 0.0 + ***Turning on AO-DIIS*** + 3 -155.6186217459353713 -1.96e-02 3.78e-03 1.06e-02 2.30e-02 0.700 0.0 + 4 -155.6296603441869877 -1.10e-02 5.80e-03 1.70e-02 9.98e-03 0.000 0.0 + 5 -155.6536673598652385 -2.40e-02 1.32e-03 4.25e-03 4.82e-03 0.000 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -155.6538229563948050 -1.56e-04 5.17e-04 1.53e-03 1.28e-03 0.0 + *** Restarting incremental Fock matrix formation *** + 7 -155.6538345219039741 -1.16e-05 3.00e-04 9.90e-04 3.44e-04 0.0 + 8 -155.6538313212881519 3.20e-06 1.54e-04 7.02e-04 7.70e-04 0.0 + 9 -155.6538357897655089 -4.47e-06 6.24e-05 1.71e-04 4.83e-05 0.0 + 10 -155.6538357653250557 2.44e-08 2.74e-05 1.10e-04 6.60e-05 0.0 + 11 -155.6538358396694832 -7.43e-08 1.64e-05 7.66e-05 2.21e-05 0.0 + 12 -155.6538358237838509 1.59e-08 1.15e-05 5.83e-05 5.33e-05 0.0 + 13 -155.6538358425072772 -1.87e-08 1.01e-06 4.81e-06 8.22e-07 0.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65383584316649 Eh -4235.55620 eV + +Components: +Nuclear Repulsion : 104.61127943389621 Eh 2846.61763 eV +Electronic Energy : -260.26511527706270 Eh -7082.17384 eV +One Electron Energy: -414.97162735650829 Eh -11291.95205 eV +Two Electron Energy: 154.70651207944559 Eh 4209.77821 eV + +Virial components: +Potential Energy : -309.71695942604663 Eh -8427.82693 eV +Kinetic Energy : 154.06312358288014 Eh 4192.27072 eV +Virial Ratio : 2.01032506821420 + +DFT components: +N(Alpha) : 14.999992221837 electrons +N(Beta) : 14.999992221837 electrons +N(Total) : 29.999984443674 electrons +E(X) : -22.686101569624 Eh +E(C) : -0.962504603318 Eh +E(XC) : -23.648606172942 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8723e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8088e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0057e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2804e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2230e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5502e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900159 -269.3970 + 1 2.0000 -9.899243 -269.3721 + 2 2.0000 -9.892187 -269.1801 + 3 2.0000 -9.890384 -269.1310 + 4 2.0000 -0.728263 -19.8171 + 5 2.0000 -0.658951 -17.9310 + 6 2.0000 -0.533365 -14.5136 + 7 2.0000 -0.494774 -13.4635 + 8 2.0000 -0.417141 -11.3510 + 9 2.0000 -0.414593 -11.2817 + 10 2.0000 -0.346106 -9.4180 + 11 2.0000 -0.333464 -9.0740 + 12 2.0000 -0.305213 -8.3053 + 13 2.0000 -0.294856 -8.0235 + 14 2.0000 -0.211186 -5.7467 + 15 0.0000 -0.056790 -1.5453 + 16 0.0000 0.034672 0.9435 + 17 0.0000 0.056476 1.5368 + 18 0.0000 0.068685 1.8690 + 19 0.0000 0.075565 2.0562 + 20 0.0000 0.125939 3.4270 + 21 0.0000 0.137079 3.7301 + 22 0.0000 0.137718 3.7475 + 23 0.0000 0.262559 7.1446 + 24 0.0000 0.283791 7.7224 + 25 0.0000 0.331858 9.0303 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.031661 + 1 C : 0.003983 + 2 C : -0.026725 + 3 C : -0.029165 + 4 H : 0.025422 + 5 H : 0.020649 + 6 H : -0.006250 + 7 H : -0.000280 + 8 H : 0.028973 + 9 H : 0.015054 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.116201 s : 3.116201 + pz : 0.976644 p : 2.891207 + px : 0.955588 + py : 0.958975 + dz2 : 0.001864 d : 0.024253 + dxz : 0.005225 + dyz : 0.002893 + dx2y2 : 0.007962 + dxy : 0.006309 + + 1 C s : 3.134573 s : 3.134573 + pz : 0.946562 p : 2.827305 + px : 0.956142 + py : 0.924601 + dz2 : 0.002984 d : 0.034139 + dxz : 0.008270 + dyz : 0.003972 + dx2y2 : 0.009907 + dxy : 0.009006 + + 2 C s : 3.146353 s : 3.146353 + pz : 0.952237 p : 2.845959 + px : 0.956057 + py : 0.937666 + dz2 : 0.002916 d : 0.034413 + dxz : 0.008554 + dyz : 0.003804 + dx2y2 : 0.009958 + dxy : 0.009180 + + 3 C s : 3.113304 s : 3.113304 + pz : 0.977627 p : 2.891579 + px : 0.957656 + py : 0.956296 + dz2 : 0.001718 d : 0.024282 + dxz : 0.005465 + dyz : 0.002822 + dx2y2 : 0.007667 + dxy : 0.006610 + + 4 H s : 0.950468 s : 0.950468 + pz : 0.005924 p : 0.024110 + px : 0.012059 + py : 0.006127 + + 5 H s : 0.955103 s : 0.955103 + pz : 0.008202 p : 0.024248 + px : 0.004749 + py : 0.011297 + + 6 H s : 0.982515 s : 0.982515 + pz : 0.008207 p : 0.023734 + px : 0.003979 + py : 0.011548 + + 7 H s : 0.977517 s : 0.977517 + pz : 0.007832 p : 0.022763 + px : 0.003846 + py : 0.011085 + + 8 H s : 0.947199 s : 0.947199 + pz : 0.006047 p : 0.023828 + px : 0.011446 + py : 0.006335 + + 9 H s : 0.960387 s : 0.960387 + pz : 0.008319 p : 0.024559 + px : 0.004857 + py : 0.011383 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.045483 + 1 C : -0.028067 + 2 C : -0.032162 + 3 C : -0.052317 + 4 H : 0.024516 + 5 H : 0.023552 + 6 H : 0.028758 + 7 H : 0.031451 + 8 H : 0.027838 + 9 H : 0.021913 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.883028 s : 2.883028 + pz : 1.000221 p : 3.094274 + px : 1.065151 + py : 1.028902 + dz2 : 0.005363 d : 0.068181 + dxz : 0.013063 + dyz : 0.008382 + dx2y2 : 0.023424 + dxy : 0.017949 + + 1 C s : 2.866310 s : 2.866310 + pz : 0.982547 p : 3.069587 + px : 1.067087 + py : 1.019954 + dz2 : 0.007483 d : 0.092170 + dxz : 0.020682 + dyz : 0.010454 + dx2y2 : 0.027833 + dxy : 0.025718 + + 2 C s : 2.871595 s : 2.871595 + pz : 0.981174 p : 3.068402 + px : 1.070262 + py : 1.016966 + dz2 : 0.007429 d : 0.092165 + dxz : 0.020978 + dyz : 0.009896 + dx2y2 : 0.028346 + dxy : 0.025516 + + 3 C s : 2.883402 s : 2.883402 + pz : 1.003152 p : 3.100960 + px : 1.068488 + py : 1.029320 + dz2 : 0.005044 d : 0.067956 + dxz : 0.013540 + dyz : 0.008176 + dx2y2 : 0.022567 + dxy : 0.018629 + + 4 H s : 0.905536 s : 0.905536 + pz : 0.017523 p : 0.069947 + px : 0.034730 + py : 0.017695 + + 5 H s : 0.906467 s : 0.906467 + pz : 0.024632 p : 0.069981 + px : 0.011589 + py : 0.033760 + + 6 H s : 0.901716 s : 0.901716 + pz : 0.023848 p : 0.069526 + px : 0.012020 + py : 0.033658 + + 7 H s : 0.902729 s : 0.902729 + pz : 0.022628 p : 0.065819 + px : 0.010912 + py : 0.032279 + + 8 H s : 0.903042 s : 0.903042 + pz : 0.017927 p : 0.069120 + px : 0.032605 + py : 0.018588 + + 9 H s : 0.906926 s : 0.906926 + pz : 0.025038 p : 0.071161 + px : 0.012030 + py : 0.034093 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0317 6.0000 -0.0317 3.9310 3.9310 0.0000 + 1 C 5.9960 6.0000 0.0040 4.0116 4.0116 0.0000 + 2 C 6.0267 6.0000 -0.0267 4.0370 4.0370 0.0000 + 3 C 6.0292 6.0000 -0.0292 3.9277 3.9277 0.0000 + 4 H 0.9746 1.0000 0.0254 0.9735 0.9735 0.0000 + 5 H 0.9794 1.0000 0.0206 0.9838 0.9838 -0.0000 + 6 H 1.0062 1.0000 -0.0062 0.9875 0.9875 -0.0000 + 7 H 1.0003 1.0000 -0.0003 0.9860 0.9860 0.0000 + 8 H 0.9710 1.0000 0.0290 0.9727 0.9727 -0.0000 + 9 H 0.9849 1.0000 0.0151 0.9842 0.9842 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.9008 B( 0-C , 3-C ) : 0.1413 B( 0-C , 4-H ) : 0.9466 +B( 0-C , 5-H ) : 0.9479 B( 1-C , 2-C ) : 1.1155 B( 1-C , 6-H ) : 0.9651 +B( 2-C , 3-C ) : 1.9111 B( 2-C , 7-H ) : 0.9612 B( 3-C , 8-H ) : 0.9445 +B( 3-C , 9-H ) : 0.9435 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.948 sec +Sum of individual times .... 0.897 sec ( 94.6%) + +SCF preparation .... 0.405 sec ( 42.7%) +Fock matrix formation .... 0.409 sec ( 43.2%) + Startup .... 0.002 sec ( 0.4% of F) + Split-RI-J .... 0.093 sec ( 22.6% of F) + XC integration .... 0.309 sec ( 75.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.070 sec ( 22.5% of XC) + Density eval. .... 0.029 sec ( 9.3% of XC) + XC-Functional eval. .... 0.019 sec ( 6.1% of XC) + XC-Potential eval. .... 0.039 sec ( 12.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.011 sec ( 1.1%) +Total Energy calculation .... 0.007 sec ( 0.7%) +Population analysis .... 0.006 sec ( 0.6%) +Orbital Transformation .... 0.006 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.028 sec ( 2.9%) +SOSCF solution .... 0.026 sec ( 2.7%) +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 5.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.005804290 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.659640133591 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000266353 -0.000033922 -0.000009940 + 2 C : 0.000097744 0.000033488 0.000028667 + 3 C : -0.000095109 -0.000029936 -0.000026029 + 4 C : -0.000269632 0.000029996 0.000007006 + 5 H : 0.000057969 0.000001137 0.000003829 + 6 H : 0.000059379 -0.000011363 -0.000004890 + 7 H : 0.000032561 0.000016912 0.000013599 + 8 H : -0.000031841 -0.000014387 -0.000011785 + 9 H : -0.000058004 -0.000001891 -0.000004362 + 10 H : -0.000059419 0.000009966 0.000003905 + +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 ... 0.0004300446 +RMS gradient ... 0.0000785150 +MAX gradient ... 0.0002696319 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.020419640 0.005877634 0.003070986 + 2 C : 0.018332433 0.013695755 0.010589929 + 3 C : -0.014057960 0.004191152 0.002212914 + 4 C : 0.016410873 -0.005364321 -0.002920435 + 5 H : -0.010161966 -0.005387741 -0.004323270 + 6 H : -0.002075574 0.010614092 0.007356421 + 7 H : 0.004197407 -0.016293332 -0.011246909 + 8 H : -0.007348137 0.004564252 0.002834427 + 9 H : 0.006959517 0.001813374 0.001641234 + 10 H : 0.008163047 -0.013710866 -0.009215297 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000249821 0.0000413177 -0.0000257535 + +Norm of the Cartesian gradient ... 0.0532158167 +RMS gradient ... 0.0097158344 +MAX gradient ... 0.0204196400 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.207 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 5.4%) +RI-J Coulomb gradient .... 0.076 sec ( 37.0%) +XC gradient .... 0.089 sec ( 43.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.6 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 .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.659640134 Eh +Current gradient norm .... 0.053215817 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 .... 0.992282139 +Lowest eigenvalues of augmented Hessian: + -0.007642681 0.016194600 0.030572976 0.030877521 0.045286471 +Length of the computed step .... 0.124965095 +The final length of the internal step .... 0.124965095 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0217536308 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0431700645 RMS(Int)= 1.0939776833 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0113799691 0.0001000000 NO + MAX gradient 0.0371233464 0.0003000000 NO + RMS step 0.0217536308 0.0020000000 NO + MAX step 0.0514018827 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0272 Max(Angles) 1.89 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3253 -0.034762 0.0230 1.3483 + 2. B(C 2,C 1) 1.4574 -0.003328 0.0036 1.4610 + 3. B(C 3,C 2) 1.3245 -0.037123 0.0245 1.3490 + 4. B(H 4,C 0) 1.0832 -0.012222 0.0172 1.1003 + 5. B(H 5,C 0) 1.0839 -0.012965 0.0182 1.1021 + 6. B(H 6,C 1) 1.0751 -0.019945 0.0272 1.1023 + 7. B(H 7,C 2) 1.0965 -0.005646 0.0083 1.1048 + 8. B(H 8,C 3) 1.0886 -0.007188 0.0103 1.0989 + 9. B(H 9,C 3) 1.0792 -0.016814 0.0233 1.1025 + 10. A(C 1,C 0,H 5) 119.67 -0.003231 0.49 120.16 + 11. A(C 1,C 0,H 4) 123.59 0.002904 -0.44 123.15 + 12. A(H 4,C 0,H 5) 116.74 0.000327 -0.06 116.68 + 13. A(C 0,C 1,C 2) 120.17 -0.013629 1.89 122.06 + 14. A(C 0,C 1,H 6) 120.39 0.003330 -0.36 120.03 + 15. A(C 2,C 1,H 6) 119.45 0.010299 -1.53 117.92 + 16. A(C 1,C 2,C 3) 123.35 -0.004666 0.67 124.02 + 17. A(C 3,C 2,H 7) 117.22 -0.005064 0.86 118.07 + 18. A(C 1,C 2,H 7) 119.43 0.009729 -1.53 117.91 + 19. A(H 8,C 3,H 9) 120.00 0.006261 -1.10 118.90 + 20. A(C 2,C 3,H 9) 117.15 -0.009118 1.46 118.60 + 21. A(C 2,C 3,H 8) 122.85 0.002857 -0.36 122.49 + 22. D(C 2,C 1,C 0,H 5) -0.00 0.000002 -0.00 -0.00 + 23. D(H 6,C 1,C 0,H 4) -0.00 -0.000000 0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) 180.00 -0.000000 0.00 180.00 + 25. D(H 6,C 1,C 0,H 5) 180.00 0.000002 -0.00 180.00 + 26. D(C 3,C 2,C 1,H 6) 0.00 0.000000 -0.00 0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00 + 28. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 0.000001 -0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -180.00 -0.000004 0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.00 -0.000003 0.00 0.00 + 32. D(H 8,C 3,C 2,H 7) 0.00 -0.000001 0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 2.079 %) +Internal coordinates : 0.000 s ( 2.726 %) +B/P matrices and projection : 0.000 s (22.736 %) +Hessian update/contruction : 0.000 s (11.691 %) +Making the step : 0.001 s (43.161 %) +Converting the step to Cartesian: 0.000 s ( 2.403 %) +Storing new data : 0.000 s ( 1.710 %) +Checking convergence : 0.000 s ( 1.802 %) +Final printing : 0.000 s (11.691 %) +Total time : 0.002 s + +Time for energy+gradient : 3.888 s +Time for complete geometry iter : 4.465 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.829585 -0.230798 -0.066732 + C 0.631866 0.303332 0.246404 + C -0.623129 -0.276010 -0.226718 + C -1.841931 0.225014 0.062034 + H 2.785339 0.190366 0.279477 + H 1.885824 -1.132471 -0.698007 + H 0.578241 1.205144 0.877993 + H -0.569204 -1.179866 -0.859773 + H -2.770636 -0.231542 -0.307671 + H -1.905955 1.126830 0.692993 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.457415 -0.436145 -0.126105 + 1 C 6.0000 0 12.011 1.194054 0.573215 0.465636 + 2 C 6.0000 0 12.011 -1.177543 -0.521584 -0.428434 + 3 C 6.0000 0 12.011 -3.480745 0.425216 0.117227 + 4 H 1.0000 0 1.008 5.263527 0.359739 0.528135 + 5 H 1.0000 0 1.008 3.563691 -2.140060 -1.319042 + 6 H 1.0000 0 1.008 1.092717 2.277391 1.659167 + 7 H 1.0000 0 1.008 -1.075640 -2.229623 -1.624735 + 8 H 1.0000 0 1.008 -5.235743 -0.437552 -0.581414 + 9 H 1.0000 0 1.008 -3.601733 2.129400 1.309568 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.348287447418 0.00000000 0.00000000 + C 2 1 0 1.460991289427 122.05769546 0.00000000 + C 3 2 1 1.349029608389 124.02056698 179.99976335 + H 1 2 3 1.100320222739 123.15482995 179.99980226 + H 1 2 3 1.102127492991 120.16271486 0.00000000 + H 2 1 3 1.102290496810 120.02599503 179.99901663 + H 3 2 1 1.104817452008 117.90721892 0.00000000 + H 4 3 2 1.098917117454 122.49434657 179.99957724 + H 4 3 2 1.102488146375 118.60446629 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.547894025425 0.00000000 0.00000000 + C 2 1 0 2.760873421061 122.05769546 0.00000000 + C 3 2 1 2.549296506407 124.02056698 179.99976335 + H 1 2 3 2.079303880593 123.15482995 179.99980226 + H 1 2 3 2.082719126419 120.16271486 0.00000000 + H 2 1 3 2.083027158994 120.02599503 179.99901663 + H 3 2 1 2.087802412272 117.90721892 0.00000000 + H 4 3 2 2.076652395866 122.49434657 179.99957724 + H 4 3 2 2.083400662544 118.60446629 0.00000000 + + + + ************************************************************ + * 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 ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2518 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 103.066427133047 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.834e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43793 +Total number of batches ... 689 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4379 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.6575214715973630 0.00e+00 1.38e-03 4.41e-03 7.90e-03 0.700 0.0 + 2 -155.6577856130671194 -2.64e-04 1.19e-03 3.79e-03 5.21e-03 0.700 0.0 + ***Turning on AO-DIIS*** + 3 -155.6579622624075796 -1.77e-04 8.83e-04 3.00e-03 3.66e-03 0.700 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -155.6580805842093014 -1.18e-04 2.11e-03 7.14e-03 2.58e-03 0.0 + *** Restarting incremental Fock matrix formation *** + 5 -155.6583505390256619 -2.70e-04 1.91e-04 8.36e-04 2.32e-04 0.0 + 6 -155.6583499038089258 6.35e-07 1.15e-04 4.93e-04 3.11e-04 0.0 + 7 -155.6583515585801365 -1.65e-06 6.27e-05 3.96e-04 9.13e-05 0.0 + 8 -155.6583512186852545 3.40e-07 4.74e-05 2.98e-04 2.51e-04 0.0 + 9 -155.6583516063576553 -3.88e-07 5.63e-06 3.02e-05 5.73e-06 0.0 + 10 -155.6583516047572857 1.60e-09 3.55e-06 1.98e-05 1.04e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65835160741989 Eh -4235.67909 eV + +Components: +Nuclear Repulsion : 103.06642713304690 Eh 2804.58006 eV +Electronic Energy : -258.72477874046683 Eh -7040.25915 eV +One Electron Energy: -411.94526190455895 Eh -11209.60046 eV +Two Electron Energy: 153.22048316409214 Eh 4169.34131 eV + +Virial components: +Potential Energy : -309.43999258984809 Eh -8420.29028 eV +Kinetic Energy : 153.78164098242823 Eh 4184.61119 eV +Virial Ratio : 2.01220373649938 + +DFT components: +N(Alpha) : 14.999992874657 electrons +N(Beta) : 14.999992874657 electrons +N(Total) : 29.999985749314 electrons +E(X) : -22.619666899467 Eh +E(C) : -0.958713033343 Eh +E(XC) : -23.578379932810 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.6004e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9807e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5471e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5838e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0361e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6156e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.005745239 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664096846883 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000264247 -0.000033296 -0.000009610 + 2 C : 0.000099942 0.000032425 0.000028033 + 3 C : -0.000098245 -0.000030210 -0.000026387 + 4 C : -0.000266550 0.000030429 0.000007472 + 5 H : 0.000057283 0.000000788 0.000003548 + 6 H : 0.000060077 -0.000012554 -0.000005691 + 7 H : 0.000032452 0.000017660 0.000014119 + 8 H : -0.000031851 -0.000015629 -0.000012659 + 9 H : -0.000057079 -0.000001321 -0.000003912 + 10 H : -0.000060276 0.000011709 0.000005086 + +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 ... 0.0004281278 +RMS gradient ... 0.0000781651 +MAX gradient ... 0.0002665504 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005483111 0.001479520 0.000757679 + 2 C : 0.002953290 0.005825972 0.004251289 + 3 C : 0.001201919 -0.001181002 -0.000763656 + 4 C : -0.001297646 -0.003924806 -0.002833005 + 5 H : 0.000584464 -0.001037724 -0.000702123 + 6 H : -0.000704543 0.000417056 0.000254222 + 7 H : 0.001460922 -0.001096197 -0.000699801 + 8 H : -0.003602366 0.000139992 -0.000085876 + 9 H : 0.000674892 -0.000351529 -0.000209698 + 10 H : 0.004212179 -0.000271282 0.000030970 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000178780 0.0000576127 -0.0000396397 + +Norm of the Cartesian gradient ... 0.0126497998 +RMS gradient ... 0.0023095269 +MAX gradient ... 0.0058259721 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.229 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.008 sec ( 3.6%) +RI-J Coulomb gradient .... 0.071 sec ( 30.9%) +XC gradient .... 0.118 sec ( 51.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.664096847 Eh +Current gradient norm .... 0.012649800 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 .... 0.998844775 +Lowest eigenvalues of augmented Hessian: + -0.000704214 0.016194600 0.030572977 0.030877521 0.045286468 +Length of the computed step .... 0.048108827 +The final length of the internal step .... 0.048108827 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0083746718 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0180628406 RMS(Int)= 1.5468309985 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000352922 +Previously predicted energy change .... -0.003881015 +Actually observed energy change .... -0.004456713 +Ratio of predicted to observed change .... 1.148336909 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0044567133 0.0000050000 NO + RMS gradient 0.0026300895 0.0001000000 NO + MAX gradient 0.0068382624 0.0003000000 NO + RMS step 0.0083746718 0.0020000000 NO + MAX step 0.0221117768 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0057 Max(Angles) 1.27 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3483 -0.005391 0.0055 1.3538 + 2. B(C 2,C 1) 1.4610 0.002448 -0.0031 1.4579 + 3. B(C 3,C 2) 1.3490 -0.005578 0.0057 1.3548 + 4. B(H 4,C 0) 1.1003 -0.000109 0.0010 1.1013 + 5. B(H 5,C 0) 1.1021 -0.000524 0.0018 1.1039 + 6. B(H 6,C 1) 1.1023 -0.001368 0.0036 1.1059 + 7. B(H 7,C 2) 1.1048 -0.000241 0.0008 1.1056 + 8. B(H 8,C 3) 1.0989 -0.000353 0.0011 1.1000 + 9. B(H 9,C 3) 1.1025 -0.000450 0.0019 1.1043 + 10. A(C 1,C 0,H 5) 120.16 -0.001895 0.37 120.54 + 11. A(C 1,C 0,H 4) 123.15 0.002378 -0.48 122.68 + 12. A(H 4,C 0,H 5) 116.68 -0.000483 0.10 116.79 + 13. A(C 0,C 1,C 2) 122.06 -0.006838 1.27 123.32 + 14. A(C 0,C 1,H 6) 120.03 0.001965 -0.30 119.73 + 15. A(C 2,C 1,H 6) 117.92 0.004873 -0.97 116.95 + 16. A(C 1,C 2,C 3) 124.02 -0.001569 0.32 124.34 + 17. A(C 3,C 2,H 7) 118.07 -0.002970 0.65 118.72 + 18. A(C 1,C 2,H 7) 117.91 0.004539 -0.97 116.94 + 19. A(H 8,C 3,H 9) 118.90 0.003404 -0.80 118.11 + 20. A(C 2,C 3,H 9) 118.60 -0.005338 1.13 119.73 + 21. A(C 2,C 3,H 8) 122.49 0.001934 -0.33 122.16 + 22. D(C 2,C 1,C 0,H 5) -0.00 0.000002 -0.00 -0.01 + 23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) 180.00 -0.000001 0.00 180.00 + 25. D(H 6,C 1,C 0,H 5) 180.00 0.000003 -0.00 179.99 + 26. D(C 3,C 2,C 1,H 6) 0.00 0.000000 -0.00 -0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 0.000000 -0.00 -0.00 + 28. D(C 3,C 2,C 1,C 0) 180.00 0.000001 -0.00 180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -179.99 -0.000002 0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.00 -0.000002 0.00 0.01 + 32. D(H 8,C 3,C 2,H 7) 0.00 0.000000 -0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.054 %) +Internal coordinates : 0.000 s ( 1.298 %) +B/P matrices and projection : 0.000 s (15.004 %) +Hessian update/contruction : 0.001 s (51.663 %) +Making the step : 0.000 s ( 9.813 %) +Converting the step to Cartesian: 0.000 s ( 1.784 %) +Storing new data : 0.000 s ( 2.028 %) +Checking convergence : 0.000 s ( 2.271 %) +Final printing : 0.000 s (14.842 %) +Total time : 0.001 s + +Time for energy+gradient : 3.223 s +Time for complete geometry iter : 3.810 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.841656 -0.236262 -0.069959 + C 0.632688 0.290003 0.237041 + C -0.628327 -0.275805 -0.226877 + C -1.848710 0.233437 0.067630 + H 2.787940 0.200077 0.286460 + H 1.916573 -1.138964 -0.700910 + H 0.573191 1.194641 0.870338 + H -0.568736 -1.180227 -0.860058 + H -2.778596 -0.223262 -0.302224 + H -1.927679 1.136361 0.698562 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.480225 -0.446470 -0.132204 + 1 C 6.0000 0 12.011 1.195606 0.548027 0.447942 + 2 C 6.0000 0 12.011 -1.187367 -0.521196 -0.428736 + 3 C 6.0000 0 12.011 -3.493556 0.441132 0.127802 + 4 H 1.0000 0 1.008 5.268443 0.378091 0.541331 + 5 H 1.0000 0 1.008 3.621798 -2.152330 -1.324528 + 6 H 1.0000 0 1.008 1.083174 2.257544 1.644700 + 7 H 1.0000 0 1.008 -1.074755 -2.230306 -1.625274 + 8 H 1.0000 0 1.008 -5.250785 -0.421904 -0.571120 + 9 H 1.0000 0 1.008 -3.642785 2.147410 1.320090 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.353812573078 0.00000000 0.00000000 + C 2 1 0 1.457915739734 123.32460693 0.00000000 + C 3 2 1 1.354767886934 124.33931759 179.99671556 + H 1 2 3 1.101308497082 122.67703367 180.00120350 + H 1 2 3 1.103894411486 120.53721576 0.00000000 + H 2 1 3 1.105881323558 119.72872439 179.99723313 + H 3 2 1 1.105643660180 116.94112617 0.00000000 + H 4 3 2 1.100023685026 122.16313120 180.00047686 + H 4 3 2 1.104346972790 119.73174171 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.558334999776 0.00000000 0.00000000 + C 2 1 0 2.755061474431 123.32460693 0.00000000 + C 3 2 1 2.560140281336 124.33931759 179.99671556 + H 1 2 3 2.081171448445 122.67703367 180.00120350 + H 1 2 3 2.086058118474 120.53721576 0.00000000 + H 2 1 3 2.089812838143 119.72872439 179.99723313 + H 3 2 1 2.089363719447 116.94112617 0.00000000 + H 4 3 2 2.078743505527 122.16313120 180.00047686 + H 4 3 2 2.086913335398 119.73174171 0.00000000 + + + + ************************************************************ + * 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 ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2519 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.771027264701 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.892e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43799 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4380 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.6586963025058594 0.00e+00 4.52e-04 1.39e-03 4.57e-03 0.700 0.0 + 2 -155.6587353716459461 -3.91e-05 4.17e-04 1.23e-03 3.50e-03 0.700 0.0 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -155.6587641008643459 -2.87e-05 1.07e-03 3.25e-03 2.52e-03 0.0 + *** Restarting incremental Fock matrix formation *** + 4 -155.6588302706254012 -6.62e-05 1.25e-04 5.88e-04 1.02e-04 0.0 + 5 -155.6588297366218967 5.34e-07 8.13e-05 4.41e-04 2.78e-04 0.0 + 6 -155.6588305249466089 -7.88e-07 8.04e-05 4.19e-04 1.34e-04 0.0 + 7 -155.6588302577241620 2.67e-07 5.29e-05 2.46e-04 1.35e-04 0.0 + 8 -155.6588306563577362 -3.99e-07 7.29e-06 3.54e-05 1.11e-05 0.0 + 9 -155.6588306540987787 2.26e-09 4.35e-06 2.00e-05 1.31e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65883065790155 Eh -4235.69212 eV + +Components: +Nuclear Repulsion : 102.77102726470105 Eh 2796.54183 eV +Electronic Energy : -258.42985792260254 Eh -7032.23395 eV +One Electron Energy: -411.35811660934053 Eh -11193.62343 eV +Two Electron Energy: 152.92825868673796 Eh 4161.38948 eV + +Virial components: +Potential Energy : -309.39957878870598 Eh -8419.19056 eV +Kinetic Energy : 153.74074813080443 Eh 4183.49844 eV +Virial Ratio : 2.01247608425494 + +DFT components: +N(Alpha) : 14.999992914169 electrons +N(Beta) : 14.999992914169 electrons +N(Total) : 29.999985828339 electrons +E(X) : -22.610460800295 Eh +E(C) : -0.958105312933 Eh +E(XC) : -23.568566113228 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2590e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0017e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3462e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5167e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3123e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5455e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.005728285 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664558942500 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000263752 -0.000032840 -0.000009314 + 2 C : 0.000100726 0.000031087 0.000027130 + 3 C : -0.000099826 -0.000029898 -0.000026253 + 4 C : -0.000264985 0.000031273 0.000008151 + 5 H : 0.000056956 0.000000741 0.000003498 + 6 H : 0.000060330 -0.000012904 -0.000005923 + 7 H : 0.000032055 0.000016865 0.000013538 + 8 H : -0.000031710 -0.000015770 -0.000012752 + 9 H : -0.000056823 -0.000001024 -0.000003688 + 10 H : -0.000060475 0.000012471 0.000005613 + +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 ... 0.0004271844 +RMS gradient ... 0.0000779929 +MAX gradient ... 0.0002649855 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000014946 0.000195201 0.000137905 + 2 C : -0.001377949 0.002639536 0.001782086 + 3 C : 0.003965643 -0.001277249 -0.000688909 + 4 C : -0.004476425 -0.001362347 -0.001191705 + 5 H : 0.001111931 -0.000539065 -0.000323109 + 6 H : -0.000223243 -0.000510399 -0.000370230 + 7 H : 0.000299469 0.000462405 0.000337818 + 8 H : -0.001428215 -0.000169640 -0.000191014 + 9 H : 0.000001707 -0.000241060 -0.000167313 + 10 H : 0.002112137 0.000802619 0.000674471 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000169807 0.0000656103 -0.0000460671 + +Norm of the Cartesian gradient ... 0.0079682938 +RMS gradient ... 0.0014548048 +MAX gradient ... 0.0044764253 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.185 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.008 sec ( 4.2%) +RI-J Coulomb gradient .... 0.067 sec ( 36.2%) +XC gradient .... 0.079 sec ( 42.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.664558943 Eh +Current gradient norm .... 0.007968294 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 .... 0.999470590 +Lowest eigenvalues of augmented Hessian: + -0.000195568 0.016194601 0.030572976 0.030877524 0.045286461 +Length of the computed step .... 0.032552455 +The final length of the internal step .... 0.032552455 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0056666550 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0113267678 RMS(Int)= 0.0056661428 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000097887 +Previously predicted energy change .... -0.000352922 +Actually observed energy change .... -0.000462096 +Ratio of predicted to observed change .... 1.309342088 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004620956 0.0000050000 NO + RMS gradient 0.0011420155 0.0001000000 NO + MAX gradient 0.0029784603 0.0003000000 NO + RMS step 0.0056666550 0.0020000000 NO + MAX step 0.0157018865 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0023 Max(Angles) 0.90 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3538 0.001263 0.0004 1.3543 + 2. B(C 2,C 1) 1.4579 0.001222 -0.0023 1.4556 + 3. B(C 3,C 2) 1.3548 0.001677 0.0001 1.3549 + 4. B(H 4,C 0) 1.1013 0.000638 -0.0006 1.1007 + 5. B(H 5,C 0) 1.1039 0.000612 -0.0004 1.1035 + 6. B(H 6,C 1) 1.1059 0.000556 0.0004 1.1063 + 7. B(H 7,C 2) 1.1056 0.000172 0.0000 1.1057 + 8. B(H 8,C 3) 1.1000 0.000156 0.0002 1.1002 + 9. B(H 9,C 3) 1.1043 0.000889 -0.0007 1.1036 + 10. A(C 1,C 0,H 5) 120.54 -0.001134 0.32 120.86 + 11. A(C 1,C 0,H 4) 122.68 0.001716 -0.49 122.19 + 12. A(H 4,C 0,H 5) 116.79 -0.000582 0.17 116.95 + 13. A(C 0,C 1,C 2) 123.32 -0.002978 0.87 124.20 + 14. A(C 0,C 1,H 6) 119.73 0.001146 -0.27 119.46 + 15. A(C 2,C 1,H 6) 116.95 0.001833 -0.60 116.35 + 16. A(C 1,C 2,C 3) 124.34 -0.000319 0.15 124.49 + 17. A(C 3,C 2,H 7) 118.72 -0.001344 0.45 119.17 + 18. A(C 1,C 2,H 7) 116.94 0.001663 -0.60 116.34 + 19. A(H 8,C 3,H 9) 118.11 0.001692 -0.60 117.50 + 20. A(C 2,C 3,H 9) 119.73 -0.002861 0.90 120.63 + 21. A(C 2,C 3,H 8) 122.16 0.001169 -0.30 121.87 + 22. D(C 2,C 1,C 0,H 5) -0.01 0.000001 -0.00 -0.01 + 23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) -180.00 0.000000 -0.00 -180.00 + 25. D(H 6,C 1,C 0,H 5) 179.99 0.000000 -0.00 179.99 + 26. D(C 3,C 2,C 1,H 6) -0.00 0.000000 -0.00 -0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 + 28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -179.99 -0.000000 0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.01 -0.000001 0.00 0.01 + 32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.896 %) +Internal coordinates : 0.000 s ( 1.345 %) +B/P matrices and projection : 0.001 s (12.550 %) +Hessian update/contruction : 0.000 s ( 4.236 %) +Making the step : 0.000 s ( 2.667 %) +Converting the step to Cartesian: 0.000 s ( 0.448 %) +Storing new data : 0.000 s ( 0.471 %) +Checking convergence : 0.000 s ( 0.672 %) +Final printing : 0.003 s (76.714 %) +Total time : 0.004 s + +Time for energy+gradient : 3.184 s +Time for complete geometry iter : 3.764 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.846570 -0.239522 -0.072001 + C 0.633090 0.280240 0.230201 + C -0.632020 -0.275869 -0.227122 + C -1.849090 0.239150 0.071631 + H 2.783662 0.208620 0.292237 + H 1.935119 -1.141447 -0.701678 + H 0.571253 1.185154 0.863579 + H -0.570189 -1.180285 -0.860182 + H -2.779532 -0.217134 -0.297952 + H -1.938862 1.141091 0.701289 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.489511 -0.452631 -0.136063 + 1 C 6.0000 0 12.011 1.196366 0.529577 0.435016 + 2 C 6.0000 0 12.011 -1.194345 -0.521316 -0.429198 + 3 C 6.0000 0 12.011 -3.494274 0.451929 0.135363 + 4 H 1.0000 0 1.008 5.260358 0.394235 0.552248 + 5 H 1.0000 0 1.008 3.656845 -2.157022 -1.325979 + 6 H 1.0000 0 1.008 1.079511 2.239616 1.631927 + 7 H 1.0000 0 1.008 -1.077500 -2.230415 -1.625508 + 8 H 1.0000 0 1.008 -5.252554 -0.410324 -0.563047 + 9 H 1.0000 0 1.008 -3.663919 2.156349 1.325244 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.354257274044 0.00000000 0.00000000 + C 2 1 0 1.455645456271 124.19622456 0.00000000 + C 3 2 1 1.354900881299 124.48577749 179.99686142 + H 1 2 3 1.100746026117 122.19029206 180.00053995 + H 1 2 3 1.103540656670 120.85767831 0.00000000 + H 2 1 3 1.106282224281 119.45788433 179.99779508 + H 3 2 1 1.105692874044 116.34450974 0.00000000 + H 4 3 2 1.100231478103 121.86644363 180.00144048 + H 4 3 2 1.103641309165 120.63139355 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.559175362814 0.00000000 0.00000000 + C 2 1 0 2.750771260440 124.19622456 0.00000000 + C 3 2 1 2.560391604263 124.48577749 179.99686142 + H 1 2 3 2.080108532363 122.19029206 180.00053995 + H 1 2 3 2.085389618754 120.85767831 0.00000000 + H 2 1 3 2.090570430716 119.45788433 179.99779508 + H 3 2 1 2.089456720172 116.34450974 0.00000000 + H 4 3 2 2.079136177534 121.86644363 180.00144048 + H 4 3 2 2.085579824404 120.63139355 0.00000000 + + + + ************************************************************ + * 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 ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2521 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.736676645573 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.911e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43800 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4380 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.6588961025885283 0.00e+00 2.86e-04 1.02e-03 3.37e-03 0.700 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -155.6589137215713663 -1.76e-05 8.87e-04 3.04e-03 2.58e-03 0.0 + *** Restarting incremental Fock matrix formation *** + 3 -155.6589574051104137 -4.37e-05 1.28e-04 3.42e-04 1.02e-04 0.0 + 4 -155.6589574478440454 -4.27e-08 6.44e-05 3.10e-04 1.88e-04 0.0 + 5 -155.6589576747996375 -2.27e-07 6.10e-05 2.34e-04 1.20e-04 0.0 + 6 -155.6589576276350613 4.72e-08 3.57e-05 1.58e-04 1.04e-04 0.0 + 7 -155.6589577751714728 -1.48e-07 2.23e-05 7.26e-05 2.14e-05 0.0 + 8 -155.6589577667582489 8.41e-09 1.15e-05 6.98e-05 4.14e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65895778290820 Eh -4235.69558 eV + +Components: +Nuclear Repulsion : 102.73667664557321 Eh 2795.60710 eV +Electronic Energy : -258.39563442848134 Eh -7031.30268 eV +One Electron Energy: -411.28624436779808 Eh -11191.66768 eV +Two Electron Energy: 152.89060993931670 Eh 4160.36501 eV + +Virial components: +Potential Energy : -309.40144520807382 Eh -8419.24135 eV +Kinetic Energy : 153.74248742516559 Eh 4183.54577 eV +Virial Ratio : 2.01246545694583 + +DFT components: +N(Alpha) : 14.999993168918 electrons +N(Beta) : 14.999993168918 electrons +N(Total) : 29.999986337836 electrons +E(X) : -22.611099416426 Eh +E(C) : -0.958103120589 Eh +E(XC) : -23.569202537015 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.4132e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.9844e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1521e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5764e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.1376e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.1634e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.005722351 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664680134061 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000263784 -0.000032462 -0.000009046 + 2 C : 0.000101161 0.000030053 0.000026426 + 3 C : -0.000100909 -0.000029687 -0.000026162 + 4 C : -0.000264141 0.000031962 0.000008680 + 5 H : 0.000056766 0.000000754 0.000003496 + 6 H : 0.000060495 -0.000013085 -0.000006042 + 7 H : 0.000031787 0.000016104 0.000012989 + 8 H : -0.000031679 -0.000015766 -0.000012748 + 9 H : -0.000056708 -0.000000839 -0.000003552 + 10 H : -0.000060555 0.000012966 0.000005957 + +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 ... 0.0004268763 +RMS gradient ... 0.0000779366 +MAX gradient ... 0.0002641405 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001346341 0.000017708 0.000081056 + 2 C : -0.001952574 0.000241987 0.000066772 + 3 C : 0.002919075 -0.000337298 -0.000084171 + 4 C : -0.003184070 0.000004539 -0.000160593 + 5 H : 0.000586300 -0.000329376 -0.000203178 + 6 H : -0.000060614 -0.000334650 -0.000236879 + 7 H : -0.000221692 0.000438720 0.000294060 + 8 H : -0.000107133 -0.000100331 -0.000073495 + 9 H : -0.000037018 -0.000060394 -0.000041869 + 10 H : 0.000711384 0.000459095 0.000358298 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000184208 0.0000704912 -0.0000506099 + +Norm of the Cartesian gradient ... 0.0051355000 +RMS gradient ... 0.0009376097 +MAX gradient ... 0.0031840699 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.186 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.008 sec ( 4.1%) +RI-J Coulomb gradient .... 0.064 sec ( 34.3%) +XC gradient .... 0.082 sec ( 43.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.664680134 Eh +Current gradient norm .... 0.005135500 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 .... 0.999911262 +Lowest eigenvalues of augmented Hessian: + -0.000036186 0.016194600 0.030572977 0.030877522 0.045286463 +Length of the computed step .... 0.013322865 +The final length of the internal step .... 0.013322865 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0023192131 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0042920812 RMS(Int)= 1.0937618109 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000018096 +Previously predicted energy change .... -0.000097887 +Actually observed energy change .... -0.000121192 +Ratio of predicted to observed change .... 1.238071014 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001211916 0.0000050000 NO + RMS gradient 0.0006610053 0.0001000000 NO + MAX gradient 0.0024401201 0.0003000000 NO + RMS step 0.0023192131 0.0020000000 NO + MAX step 0.0068512018 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.39 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3543 0.002004 -0.0012 1.3531 + 2. B(C 2,C 1) 1.4556 -0.000245 -0.0000 1.4556 + 3. B(C 3,C 2) 1.3549 0.002440 -0.0016 1.3533 + 4. B(H 4,C 0) 1.1007 0.000299 -0.0004 1.1003 + 5. B(H 5,C 0) 1.1035 0.000402 -0.0005 1.1030 + 6. B(H 6,C 1) 1.1063 0.000540 -0.0005 1.1058 + 7. B(H 7,C 2) 1.1057 0.000119 -0.0001 1.1056 + 8. B(H 8,C 3) 1.1002 0.000072 0.0001 1.1003 + 9. B(H 9,C 3) 1.1036 0.000520 -0.0007 1.1029 + 10. A(C 1,C 0,H 5) 120.86 -0.000567 0.17 121.03 + 11. A(C 1,C 0,H 4) 122.19 0.000942 -0.28 121.91 + 12. A(H 4,C 0,H 5) 116.95 -0.000375 0.11 117.06 + 13. A(C 0,C 1,C 2) 124.20 -0.000570 0.29 124.48 + 14. A(C 0,C 1,H 6) 119.46 0.000488 -0.14 119.32 + 15. A(C 2,C 1,H 6) 116.35 0.000083 -0.15 116.20 + 16. A(C 1,C 2,C 3) 124.49 0.000179 0.01 124.49 + 17. A(C 3,C 2,H 7) 119.17 -0.000207 0.13 119.30 + 18. A(C 1,C 2,H 7) 116.34 0.000028 -0.14 116.20 + 19. A(H 8,C 3,H 9) 117.50 0.000556 -0.25 117.25 + 20. A(C 2,C 3,H 9) 120.63 -0.001019 0.39 121.02 + 21. A(C 2,C 3,H 8) 121.87 0.000462 -0.14 121.73 + 22. D(C 2,C 1,C 0,H 5) -0.01 -0.000000 -0.00 -0.01 + 23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) -180.00 0.000000 -0.00 -180.00 + 25. D(H 6,C 1,C 0,H 5) 179.99 -0.000001 0.00 179.99 + 26. D(C 3,C 2,C 1,H 6) -0.00 -0.000000 0.00 -0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 + 28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -179.99 0.000000 -0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.01 0.000001 -0.00 0.01 + 32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.008 %) +Internal coordinates : 0.000 s ( 1.397 %) +B/P matrices and projection : 0.001 s (13.746 %) +Hessian update/contruction : 0.000 s ( 6.850 %) +Making the step : 0.000 s (10.057 %) +Converting the step to Cartesian: 0.000 s ( 1.466 %) +Storing new data : 0.000 s ( 1.649 %) +Checking convergence : 0.000 s ( 2.680 %) +Final printing : 0.003 s (61.100 %) +Total time : 0.004 s + +Time for energy+gradient : 3.162 s +Time for complete geometry iter : 3.744 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.847142 -0.240565 -0.072706 + C 0.633525 0.276736 0.227774 + C -0.633702 -0.276206 -0.227437 + C -1.847638 0.241027 0.073017 + H 2.779854 0.212865 0.295010 + H 1.941157 -1.141818 -0.701640 + H 0.572219 1.181268 0.860914 + H -0.572457 -1.180557 -0.860472 + H -2.778373 -0.214948 -0.296363 + H -1.941727 1.142196 0.701904 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.490592 -0.454602 -0.137394 + 1 C 6.0000 0 12.011 1.197189 0.522956 0.430430 + 2 C 6.0000 0 12.011 -1.197524 -0.521953 -0.429793 + 3 C 6.0000 0 12.011 -3.491531 0.455475 0.137982 + 4 H 1.0000 0 1.008 5.253164 0.402256 0.557487 + 5 H 1.0000 0 1.008 3.668255 -2.157723 -1.325907 + 6 H 1.0000 0 1.008 1.081336 2.232274 1.626892 + 7 H 1.0000 0 1.008 -1.081787 -2.230929 -1.626056 + 8 H 1.0000 0 1.008 -5.250363 -0.406192 -0.560046 + 9 H 1.0000 0 1.008 -3.669333 2.158438 1.326406 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.353053471705 0.00000000 0.00000000 + C 2 1 0 1.455619190349 124.48429212 0.00000000 + C 3 2 1 1.353308293146 124.49292925 179.99835542 + H 1 2 3 1.100347759547 121.90681837 179.99961941 + H 1 2 3 1.103020341884 121.02835523 0.00000000 + H 2 1 3 1.105804484715 119.31510639 179.99852603 + H 3 2 1 1.105592580918 116.20321665 0.00000000 + H 4 3 2 1.100282048216 121.72655253 180.00156334 + H 4 3 2 1.102931416344 121.02393852 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.556900506073 0.00000000 0.00000000 + C 2 1 0 2.750721625039 124.48429212 0.00000000 + C 3 2 1 2.557382048811 124.49292925 179.99835542 + H 1 2 3 2.079355917618 121.90681837 179.99961941 + H 1 2 3 2.084406366305 121.02835523 0.00000000 + H 2 1 3 2.089667633773 119.31510639 179.99852603 + H 3 2 1 2.089267193631 116.20321665 0.00000000 + H 4 3 2 2.079231741199 121.72655253 180.00156334 + H 4 3 2 2.084238321388 121.02393852 0.00000000 + + + + ************************************************************ + * 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 ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2521 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.773214769816 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.913e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43800 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4380 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.6589698927199379 0.00e+00 3.89e-04 1.36e-03 9.86e-05 0.0 + *** Restarting incremental Fock matrix formation *** + 2 -155.6589800289725645 -1.01e-05 1.51e-04 4.35e-04 1.16e-04 0.0 + 3 -155.6589803803291829 -3.51e-07 6.93e-05 3.39e-04 1.46e-04 0.0 + 4 -155.6589805266566486 -1.46e-07 6.11e-05 2.08e-04 1.31e-04 0.0 + 5 -155.6589806113724990 -8.47e-08 3.23e-05 1.44e-04 6.00e-05 0.0 + 6 -155.6589806660612112 -5.47e-08 2.12e-05 8.68e-05 2.76e-05 0.0 + 7 -155.6589806721534615 -6.09e-09 1.60e-05 7.55e-05 4.21e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65898067442504 Eh -4235.69620 eV + +Components: +Nuclear Repulsion : 102.77321476981574 Eh 2796.60135 eV +Electronic Energy : -258.43219544424079 Eh -7032.29755 eV +One Electron Energy: -411.35781648466747 Eh -11193.61526 eV +Two Electron Energy: 152.92562104042668 Eh 4161.31771 eV + +Virial components: +Potential Energy : -309.41141349065219 Eh -8419.51260 eV +Kinetic Energy : 153.75243281622713 Eh 4183.81640 eV +Virial Ratio : 2.01240011506339 + +DFT components: +N(Alpha) : 14.999993421218 electrons +N(Beta) : 14.999993421218 electrons +N(Total) : 29.999986842436 electrons +E(X) : -22.613439101131 Eh +E(C) : -0.958224294832 Eh +E(XC) : -23.571663395963 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.0923e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5462e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6018e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3027e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2100e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1328e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.005721890 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664702564321 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000263980 -0.000032264 -0.000008897 + 2 C : 0.000101368 0.000029688 0.000026182 + 3 C : -0.000101380 -0.000029652 -0.000026161 + 4 C : -0.000263980 0.000032206 0.000008859 + 5 H : 0.000056685 0.000000771 0.000003504 + 6 H : 0.000060565 -0.000013142 -0.000006079 + 7 H : 0.000031763 0.000015797 0.000012773 + 8 H : -0.000031763 -0.000015765 -0.000012752 + 9 H : -0.000056664 -0.000000780 -0.000003508 + 10 H : -0.000060574 0.000013141 0.000006078 + +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 ... 0.0004270112 +RMS gradient ... 0.0000779612 +MAX gradient ... 0.0002639801 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000698095 0.000186355 0.000166150 + 2 C : -0.000830159 -0.000439789 -0.000353537 + 3 C : 0.000977438 0.000180955 0.000178748 + 4 C : -0.001150599 0.000169950 0.000061519 + 5 H : 0.000172608 -0.000197272 -0.000132155 + 6 H : -0.000054931 -0.000083752 -0.000060249 + 7 H : -0.000212258 0.000128908 0.000076211 + 8 H : 0.000196931 -0.000028431 -0.000006778 + 9 H : 0.000011646 -0.000009232 -0.000003090 + 10 H : 0.000191230 0.000092309 0.000073181 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000198002 0.0000684863 -0.0000468156 + +Norm of the Cartesian gradient ... 0.0020473131 +RMS gradient ... 0.0003737865 +MAX gradient ... 0.0011505990 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.220 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.007 sec ( 3.3%) +RI-J Coulomb gradient .... 0.070 sec ( 31.6%) +XC gradient .... 0.110 sec ( 50.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.664702564 Eh +Current gradient norm .... 0.002047313 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999988008 +Lowest eigenvalues of augmented Hessian: + -0.000006309 0.016194582 0.030572974 0.030877518 0.045286455 +Length of the computed step .... 0.004897391 +The final length of the internal step .... 0.004897391 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008525264 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0014026364 RMS(Int)= 0.0008525136 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003155 +Previously predicted energy change .... -0.000018096 +Actually observed energy change .... -0.000022430 +Ratio of predicted to observed change .... 1.239487168 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000224303 0.0000050000 NO + RMS gradient 0.0002725116 0.0001000000 NO + MAX gradient 0.0009742187 0.0003000000 NO + RMS step 0.0008525264 0.0020000000 YES + MAX step 0.0023501344 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3531 0.000772 -0.0007 1.3523 + 2. B(C 2,C 1) 1.4556 -0.000443 0.0006 1.4562 + 3. B(C 3,C 2) 1.3533 0.000974 -0.0009 1.3524 + 4. B(H 4,C 0) 1.1003 0.000022 -0.0001 1.1003 + 5. B(H 5,C 0) 1.1030 0.000096 -0.0002 1.1028 + 6. B(H 6,C 1) 1.1058 0.000162 -0.0003 1.1055 + 7. B(H 7,C 2) 1.1056 0.000039 -0.0001 1.1055 + 8. B(H 8,C 3) 1.1003 -0.000004 0.0000 1.1003 + 9. B(H 9,C 3) 1.1029 0.000099 -0.0002 1.1027 + 10. A(C 1,C 0,H 5) 121.03 -0.000287 0.08 121.11 + 11. A(C 1,C 0,H 4) 121.91 0.000445 -0.13 121.77 + 12. A(H 4,C 0,H 5) 117.06 -0.000158 0.05 117.12 + 13. A(C 0,C 1,C 2) 124.48 0.000137 0.03 124.51 + 14. A(C 0,C 1,H 6) 119.32 0.000146 -0.05 119.26 + 15. A(C 2,C 1,H 6) 116.20 -0.000283 0.03 116.23 + 16. A(C 1,C 2,C 3) 124.49 0.000174 -0.03 124.47 + 17. A(C 3,C 2,H 7) 119.30 0.000119 -0.00 119.30 + 18. A(C 1,C 2,H 7) 116.20 -0.000293 0.03 116.23 + 19. A(H 8,C 3,H 9) 117.25 0.000150 -0.08 117.17 + 20. A(C 2,C 3,H 9) 121.02 -0.000265 0.12 121.15 + 21. A(C 2,C 3,H 8) 121.73 0.000115 -0.04 121.68 + 22. D(C 2,C 1,C 0,H 5) -0.01 -0.000000 0.00 -0.01 + 23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) 180.00 0.000000 -0.00 180.00 + 25. D(H 6,C 1,C 0,H 5) 179.99 -0.000000 0.00 179.99 + 26. D(C 3,C 2,C 1,H 6) -0.00 -0.000000 0.00 0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 + 28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -179.99 0.000000 -0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 + 32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.344 %) +Internal coordinates : 0.000 s ( 0.445 %) +B/P matrices and projection : 0.000 s ( 3.543 %) +Hessian update/contruction : 0.000 s ( 2.308 %) +Making the step : 0.000 s ( 2.409 %) +Converting the step to Cartesian: 0.000 s ( 0.385 %) +Storing new data : 0.000 s ( 0.405 %) +Checking convergence : 0.000 s ( 0.607 %) +Final printing : 0.004 s (89.534 %) +Total time : 0.005 s + +Time for energy+gradient : 3.093 s +Time for complete geometry iter : 3.690 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.846831 -0.240843 -0.072919 + C 0.633844 0.276149 0.227390 + C -0.634225 -0.276510 -0.227665 + C -1.846757 0.241300 0.073246 + H 2.778105 0.214415 0.295996 + H 1.942440 -1.141848 -0.701611 + H 0.573565 1.180474 0.860443 + H -0.574050 -1.180830 -0.860725 + H -2.777637 -0.214536 -0.296049 + H -1.942118 1.142228 0.701895 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.490006 -0.455127 -0.137797 + 1 C 6.0000 0 12.011 1.197791 0.521846 0.429704 + 2 C 6.0000 0 12.011 -1.198511 -0.522529 -0.430224 + 3 C 6.0000 0 12.011 -3.489865 0.455990 0.138415 + 4 H 1.0000 0 1.008 5.249858 0.405186 0.559352 + 5 H 1.0000 0 1.008 3.670679 -2.157780 -1.325853 + 6 H 1.0000 0 1.008 1.083882 2.230772 1.626002 + 7 H 1.0000 0 1.008 -1.084797 -2.231446 -1.626534 + 8 H 1.0000 0 1.008 -5.248973 -0.405414 -0.559451 + 9 H 1.0000 0 1.008 -3.670071 2.158499 1.326390 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.352333214521 0.00000000 0.00000000 + C 2 1 0 1.456194871274 124.51316218 0.00000000 + C 3 2 1 1.352371680921 124.46600538 179.99986178 + H 1 2 3 1.100286087576 121.77216559 179.99906841 + H 1 2 3 1.102817018619 121.11076765 0.00000000 + H 2 1 3 1.105528795747 119.26082413 179.99884204 + H 3 2 1 1.105522805273 116.23137713 0.00000000 + H 4 3 2 1.100318994645 121.68361271 180.00123107 + H 4 3 2 1.102708398525 121.14550582 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.555539417251 0.00000000 0.00000000 + C 2 1 0 2.751809504329 124.51316218 0.00000000 + C 3 2 1 2.555612108211 124.46600538 179.99986178 + H 1 2 3 2.079239374483 121.77216559 179.99906841 + H 1 2 3 2.084022141017 121.11076765 0.00000000 + H 2 1 3 2.089146657126 119.26082413 179.99884204 + H 3 2 1 2.089135336771 116.23137713 0.00000000 + H 4 3 2 2.079301559830 121.68361271 180.00123107 + H 4 3 2 2.083816878787 121.14550582 0.00000000 + + + + ************************************************************ + * 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 ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2521 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792495024534 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.914e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43800 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4380 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.6589827120858729 0.00e+00 1.32e-04 4.36e-04 5.18e-05 0.0 + *** Restarting incremental Fock matrix formation *** + 2 -155.6589838722445336 -1.16e-06 5.80e-05 2.38e-04 6.45e-05 0.0 + 3 -155.6589838736846048 -1.44e-09 3.21e-05 2.04e-04 8.23e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65898393601603 Eh -4235.69629 eV + +Components: +Nuclear Repulsion : 102.79249502453362 Eh 2797.12599 eV +Electronic Energy : -258.45147896054965 Eh -7032.82228 eV +One Electron Energy: -411.39443724239351 Eh -11194.61176 eV +Two Electron Energy: 152.94295828184386 Eh 4161.78948 eV + +Virial components: +Potential Energy : -309.41495247890020 Eh -8419.60890 eV +Kinetic Energy : 153.75596854288418 Eh 4183.91261 eV +Virial Ratio : 2.01237685542335 + +DFT components: +N(Alpha) : 14.999993553855 electrons +N(Beta) : 14.999993553855 electrons +N(Total) : 29.999987107710 electrons +E(X) : -22.614314232977 Eh +E(C) : -0.958270932387 Eh +E(XC) : -23.572585165364 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4401e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0396e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2130e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0509e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2303e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1116e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.005722218 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664706153641 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000264101 -0.000032188 -0.000008838 + 2 C : 0.000101469 0.000029641 0.000026156 + 3 C : -0.000101536 -0.000029677 -0.000026185 + 4 C : -0.000264023 0.000032234 0.000008875 + 5 H : 0.000056653 0.000000778 0.000003507 + 6 H : 0.000060589 -0.000013162 -0.000006092 + 7 H : 0.000031817 0.000015745 0.000012739 + 8 H : -0.000031843 -0.000015782 -0.000012767 + 9 H : -0.000056644 -0.000000770 -0.000003500 + 10 H : -0.000060581 0.000013180 0.000006105 + +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 ... 0.0004271755 +RMS gradient ... 0.0000779912 +MAX gradient ... 0.0002641006 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000094892 0.000236429 0.000170531 + 2 C : -0.000042487 -0.000362631 -0.000258477 + 3 C : -0.000083360 0.000240272 0.000165147 + 4 C : -0.000090128 0.000037204 0.000023070 + 5 H : 0.000032260 -0.000095274 -0.000067878 + 6 H : -0.000050752 -0.000003607 -0.000003881 + 7 H : -0.000094160 -0.000008507 -0.000014485 + 8 H : 0.000141711 -0.000005922 0.000006339 + 9 H : 0.000039625 -0.000002176 0.000003413 + 10 H : 0.000052400 -0.000035788 -0.000023779 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000209821 0.0000578303 -0.0000309179 + +Norm of the Cartesian gradient ... 0.0006700044 +RMS gradient ... 0.0001223255 +MAX gradient ... 0.0003626306 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.222 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.008 sec ( 3.5%) +RI-J Coulomb gradient .... 0.072 sec ( 32.5%) +XC gradient .... 0.102 sec ( 46.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 10 +Number of internal coordinates .... 33 +Current Energy .... -155.664706154 Eh +Current gradient norm .... 0.000670004 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998265 +Lowest eigenvalues of augmented Hessian: + -0.000000834 0.016194415 0.030572913 0.030877494 0.045286405 +Length of the computed step .... 0.001863026 +The final length of the internal step .... 0.001863026 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003243111 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004314501 RMS(Int)= 1.5468066510 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000417 +Previously predicted energy change .... -0.000003155 +Actually observed energy change .... -0.000003589 +Ratio of predicted to observed change .... 1.137746774 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000035893 0.0000050000 YES + RMS gradient 0.0000818038 0.0001000000 YES + MAX gradient 0.0001930237 0.0003000000 YES + RMS step 0.0003243111 0.0020000000 YES + MAX step 0.0008976960 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.05 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3523 -0.000007 -0.0001 1.3522 + 2. B(C 2,C 1) 1.4562 -0.000193 0.0003 1.4565 + 3. B(C 3,C 2) 1.3524 -0.000003 -0.0001 1.3522 + 4. B(H 4,C 0) 1.1003 -0.000034 0.0000 1.1003 + 5. B(H 5,C 0) 1.1028 -0.000001 -0.0000 1.1028 + 6. B(H 6,C 1) 1.1055 -0.000010 -0.0000 1.1055 + 7. B(H 7,C 2) 1.1055 0.000009 -0.0000 1.1055 + 8. B(H 8,C 3) 1.1003 -0.000033 0.0001 1.1004 + 9. B(H 9,C 3) 1.1027 -0.000049 0.0000 1.1027 + 10. A(C 1,C 0,H 5) 121.11 -0.000148 0.04 121.15 + 11. A(C 1,C 0,H 4) 121.77 0.000193 -0.05 121.72 + 12. A(H 4,C 0,H 5) 117.12 -0.000045 0.02 117.13 + 13. A(C 0,C 1,C 2) 124.51 0.000164 -0.03 124.49 + 14. A(C 0,C 1,H 6) 119.26 0.000018 -0.01 119.25 + 15. A(C 2,C 1,H 6) 116.23 -0.000182 0.04 116.26 + 16. A(C 1,C 2,C 3) 124.47 0.000071 -0.02 124.45 + 17. A(C 3,C 2,H 7) 119.30 0.000114 -0.02 119.28 + 18. A(C 1,C 2,H 7) 116.23 -0.000185 0.04 116.27 + 19. A(H 8,C 3,H 9) 117.17 0.000049 -0.02 117.15 + 20. A(C 2,C 3,H 9) 121.15 -0.000050 0.02 121.17 + 21. A(C 2,C 3,H 8) 121.68 0.000001 -0.00 121.68 + 22. D(C 2,C 1,C 0,H 5) -0.01 0.000000 -0.00 -0.01 + 23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00 + 24. D(C 2,C 1,C 0,H 4) 180.00 0.000000 -0.00 180.00 + 25. D(H 6,C 1,C 0,H 5) 179.99 -0.000000 0.00 179.99 + 26. D(C 3,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00 + 27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 + 28. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 0.00 180.00 + 29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00 + 30. D(H 9,C 3,C 2,H 7) -179.99 -0.000000 0.00 -179.99 + 31. D(H 9,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 + 32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00 + 33. D(H 8,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.336 %) +Internal coordinates : 0.000 s ( 0.357 %) +B/P matrices and projection : 0.000 s ( 3.613 %) +Hessian update/contruction : 0.000 s ( 2.415 %) +Making the step : 0.000 s ( 2.478 %) +Converting the step to Cartesian: 0.000 s ( 0.399 %) +Storing new data : 0.000 s ( 0.462 %) +Checking convergence : 0.000 s ( 0.630 %) +Final printing : 0.004 s (89.267 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.846700 -0.240964 -0.073017 + C 0.633985 0.276284 0.227508 + C -0.634243 -0.276659 -0.227752 + C -1.846582 0.241242 0.073206 + H 2.777660 0.214768 0.296206 + H 1.942651 -1.141911 -0.701669 + H 0.574276 1.180580 0.860583 + H -0.574677 -1.180969 -0.860826 + H -2.777542 -0.214564 -0.296080 + H -1.942229 1.142192 0.701841 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.489757 -0.455355 -0.137982 + 1 C 6.0000 0 12.011 1.198059 0.522100 0.429929 + 2 C 6.0000 0 12.011 -1.198545 -0.522810 -0.430389 + 3 C 6.0000 0 12.011 -3.489534 0.455881 0.138340 + 4 H 1.0000 0 1.008 5.249017 0.405853 0.559749 + 5 H 1.0000 0 1.008 3.671078 -2.157898 -1.325962 + 6 H 1.0000 0 1.008 1.085224 2.230973 1.626266 + 7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725 + 8 H 1.0000 0 1.008 -5.248793 -0.405467 -0.559510 + 9 H 1.0000 0 1.008 -3.670281 2.158430 1.326288 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.352234241487 0.00000000 0.00000000 + C 2 1 0 1.456506033122 124.48641789 0.00000000 + C 3 2 1 1.352243919280 124.44961954 180.00193870 + H 1 2 3 1.100319964606 121.72073141 179.99861440 + H 1 2 3 1.102776121763 121.14660215 0.00000000 + H 2 1 3 1.105486563840 119.24918439 179.99923858 + H 3 2 1 1.105489593908 116.27182544 0.00000000 + H 4 3 2 1.100371506893 121.67967758 180.00073584 + H 4 3 2 1.102742928007 121.16778020 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.555352385321 0.00000000 0.00000000 + C 2 1 0 2.752397515004 124.48641789 0.00000000 + C 3 2 1 2.555370673700 124.44961954 180.00193870 + H 1 2 3 2.079303392792 121.72073141 179.99861440 + H 1 2 3 2.083944857159 121.14660215 0.00000000 + H 2 1 3 2.089066850387 119.24918439 179.99923858 + H 3 2 1 2.089072576385 116.27182544 0.00000000 + H 4 3 2 2.079400793597 121.67967758 180.00073584 + H 4 3 2 2.083882130052 121.16778020 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 10 +Number of basis functions ... 86 +Number of shells ... 42 +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 ... 262 + # of shells in Aux-J ... 90 + 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 = 42 + => 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 ... 903 +Shell pairs after pre-screening ... 884 +Total number of primitive shell pairs ... 3151 +Primitive shell pairs kept ... 2521 + la=0 lb=0: 295 shell pairs + la=1 lb=0: 328 shell pairs + la=1 lb=1: 101 shell pairs + la=2 lb=0: 94 shell pairs + la=2 lb=1: 56 shell pairs + la=2 lb=2: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 86 fit in memory +:Max Core in MB = 4096.00 + MB in use = 4.45 + MB left = 4091.55 + MB needed = 0.11 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792111351752 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.915e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 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 ... 43800 +Total number of batches ... 690 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4380 +Grids setup in 0.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 262 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 30 + Basis Dimension Dim .... 86 + Nuclear Repulsion ENuc .... 102.7921113518 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: 6.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -155.6589843530579458 0.00e+00 4.88e-05 1.39e-04 3.03e-05 0.0 + *** Restarting incremental Fock matrix formation *** + 2 -155.6589844308641375 -7.78e-08 3.78e-05 1.78e-04 3.62e-05 0.0 + 3 -155.6589843260200325 1.05e-07 2.69e-05 1.54e-04 1.39e-04 0.0 + 4 -155.6589844504345876 -1.24e-07 1.04e-05 4.29e-05 1.05e-05 0.0 + 5 -155.6589844475541611 2.88e-09 6.42e-06 3.19e-05 1.76e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.65898445232128 Eh -4235.69631 eV + +Components: +Nuclear Repulsion : 102.79211135175248 Eh 2797.11555 eV +Electronic Energy : -258.45109580407376 Eh -7032.81186 eV +One Electron Energy: -411.39504602390463 Eh -11194.62833 eV +Two Electron Energy: 152.94395021983087 Eh 4161.81647 eV + +Virial components: +Potential Energy : -309.41556758014383 Eh -8419.62564 eV +Kinetic Energy : 153.75658312782252 Eh 4183.92933 eV +Virial Ratio : 2.01237281218013 + +DFT components: +N(Alpha) : 14.999993599578 electrons +N(Beta) : 14.999993599578 electrons +N(Total) : 29.999987199156 electrons +E(X) : -22.614403745577 Eh +E(C) : -0.958274000209 Eh +E(XC) : -23.572677745786 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.8804e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1904e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.4226e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.8556e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7621e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8362e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.906481 -269.5690 + 1 2.0000 -9.906452 -269.5683 + 2 2.0000 -9.900492 -269.4061 + 3 2.0000 -9.900455 -269.4051 + 4 2.0000 -0.721235 -19.6258 + 5 2.0000 -0.652654 -17.7596 + 6 2.0000 -0.537458 -14.6250 + 7 2.0000 -0.488051 -13.2805 + 8 2.0000 -0.412520 -11.2252 + 9 2.0000 -0.409286 -11.1372 + 10 2.0000 -0.345322 -9.3967 + 11 2.0000 -0.337490 -9.1836 + 12 2.0000 -0.301679 -8.2091 + 13 2.0000 -0.291309 -7.9269 + 14 2.0000 -0.209198 -5.6926 + 15 0.0000 -0.065220 -1.7747 + 16 0.0000 0.032498 0.8843 + 17 0.0000 0.054537 1.4840 + 18 0.0000 0.064658 1.7594 + 19 0.0000 0.070920 1.9298 + 20 0.0000 0.113327 3.0838 + 21 0.0000 0.135075 3.6756 + 22 0.0000 0.136042 3.7019 + 23 0.0000 0.255084 6.9412 + 24 0.0000 0.282427 7.6852 + 25 0.0000 0.328947 8.9511 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.053142 + 1 C : -0.019030 + 2 C : -0.018893 + 3 C : -0.053111 + 4 H : 0.037222 + 5 H : 0.029745 + 6 H : 0.005073 + 7 H : 0.005105 + 8 H : 0.037227 + 9 H : 0.029804 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.138940 s : 3.138940 + pz : 0.976269 p : 2.891830 + px : 0.962204 + py : 0.953357 + dz2 : 0.001639 d : 0.022372 + dxz : 0.005037 + dyz : 0.002626 + dx2y2 : 0.006878 + dxy : 0.006192 + + 1 C s : 3.150863 s : 3.150863 + pz : 0.954785 p : 2.835648 + px : 0.941619 + py : 0.939244 + dz2 : 0.002802 d : 0.032520 + dxz : 0.008009 + dyz : 0.003621 + dx2y2 : 0.009527 + dxy : 0.008562 + + 2 C s : 3.150826 s : 3.150826 + pz : 0.954736 p : 2.835550 + px : 0.941665 + py : 0.939148 + dz2 : 0.002803 d : 0.032518 + dxz : 0.008006 + dyz : 0.003622 + dx2y2 : 0.009526 + dxy : 0.008561 + + 3 C s : 3.138964 s : 3.138964 + pz : 0.976198 p : 2.891776 + px : 0.962331 + py : 0.953247 + dz2 : 0.001640 d : 0.022371 + dxz : 0.005037 + dyz : 0.002626 + dx2y2 : 0.006876 + dxy : 0.006192 + + 4 H s : 0.939646 s : 0.939646 + pz : 0.005902 p : 0.023132 + px : 0.011036 + py : 0.006194 + + 5 H s : 0.947131 s : 0.947131 + pz : 0.007864 p : 0.023124 + px : 0.004362 + py : 0.010898 + + 6 H s : 0.972739 s : 0.972739 + pz : 0.007658 p : 0.022188 + px : 0.003649 + py : 0.010881 + + 7 H s : 0.972708 s : 0.972708 + pz : 0.007658 p : 0.022187 + px : 0.003647 + py : 0.010882 + + 8 H s : 0.939643 s : 0.939643 + pz : 0.005901 p : 0.023130 + px : 0.011036 + py : 0.006193 + + 9 H s : 0.947071 s : 0.947071 + pz : 0.007865 p : 0.023126 + px : 0.004360 + py : 0.010900 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.054668 + 1 C : -0.036163 + 2 C : -0.036131 + 3 C : -0.054634 + 4 H : 0.030439 + 5 H : 0.027400 + 6 H : 0.032933 + 7 H : 0.032946 + 8 H : 0.030452 + 9 H : 0.027426 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.900873 s : 2.900873 + pz : 1.002214 p : 3.091092 + px : 1.061630 + py : 1.027248 + dz2 : 0.004646 d : 0.062702 + dxz : 0.012650 + dyz : 0.007331 + dx2y2 : 0.020326 + dxy : 0.017749 + + 1 C s : 2.881520 s : 2.881520 + pz : 0.983871 p : 3.067010 + px : 1.064343 + py : 1.018796 + dz2 : 0.007135 d : 0.087633 + dxz : 0.019770 + dyz : 0.009388 + dx2y2 : 0.027277 + dxy : 0.024064 + + 2 C s : 2.881526 s : 2.881526 + pz : 0.983864 p : 3.066978 + px : 1.064314 + py : 1.018801 + dz2 : 0.007135 d : 0.087627 + dxz : 0.019767 + dyz : 0.009389 + dx2y2 : 0.027270 + dxy : 0.024067 + + 3 C s : 2.900892 s : 2.900892 + pz : 1.002179 p : 3.091044 + px : 1.061637 + py : 1.027228 + dz2 : 0.004647 d : 0.062699 + dxz : 0.012648 + dyz : 0.007332 + dx2y2 : 0.020320 + dxy : 0.017752 + + 4 H s : 0.902118 s : 0.902118 + pz : 0.017378 p : 0.067443 + px : 0.032058 + py : 0.018007 + + 5 H s : 0.905344 s : 0.905344 + pz : 0.023633 p : 0.067256 + px : 0.010663 + py : 0.032959 + + 6 H s : 0.902673 s : 0.902673 + pz : 0.022178 p : 0.064394 + px : 0.010263 + py : 0.031953 + + 7 H s : 0.902660 s : 0.902660 + pz : 0.022177 p : 0.064394 + px : 0.010263 + py : 0.031954 + + 8 H s : 0.902113 s : 0.902113 + pz : 0.017376 p : 0.067435 + px : 0.032054 + py : 0.018005 + + 9 H s : 0.905310 s : 0.905310 + pz : 0.023636 p : 0.067264 + px : 0.010664 + py : 0.032964 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0531 6.0000 -0.0531 3.9193 3.9193 -0.0000 + 1 C 6.0190 6.0000 -0.0190 4.0242 4.0242 -0.0000 + 2 C 6.0189 6.0000 -0.0189 4.0239 4.0239 -0.0000 + 3 C 6.0531 6.0000 -0.0531 3.9193 3.9193 -0.0000 + 4 H 0.9628 1.0000 0.0372 0.9745 0.9745 0.0000 + 5 H 0.9703 1.0000 0.0297 0.9833 0.9833 -0.0000 + 6 H 0.9949 1.0000 0.0051 0.9860 0.9860 -0.0000 + 7 H 0.9949 1.0000 0.0051 0.9860 0.9860 0.0000 + 8 H 0.9628 1.0000 0.0372 0.9745 0.9745 -0.0000 + 9 H 0.9702 1.0000 0.0298 0.9833 0.9833 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8847 B( 0-C , 3-C ) : 0.1533 B( 0-C , 4-H ) : 0.9447 +B( 0-C , 5-H ) : 0.9478 B( 1-C , 2-C ) : 1.1487 B( 1-C , 6-H ) : 0.9545 +B( 2-C , 3-C ) : 1.8846 B( 2-C , 7-H ) : 0.9545 B( 3-C , 8-H ) : 0.9446 +B( 3-C , 9-H ) : 0.9479 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.572 sec +Sum of individual times .... 0.539 sec ( 94.3%) + +SCF preparation .... 0.374 sec ( 65.3%) +Fock matrix formation .... 0.135 sec ( 23.6%) + Startup .... 0.001 sec ( 0.6% of F) + Split-RI-J .... 0.033 sec ( 24.3% of F) + XC integration .... 0.114 sec ( 84.4% of F) + Basis function eval. .... 0.029 sec ( 25.8% of XC) + Density eval. .... 0.012 sec ( 10.4% of XC) + XC-Functional eval. .... 0.008 sec ( 6.8% of XC) + XC-Potential eval. .... 0.016 sec ( 13.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.011 sec ( 2.0%) +Orbital Transformation .... 0.002 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.003 sec ( 0.4%) +SOSCF solution .... 0.010 sec ( 1.8%) +Finished LeanSCF after 0.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 6.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.005722233 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.664706685695 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 10 +Number of basis functions ... 86 +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 ... -0.000053 -0.000037 -0.000021 + +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 : -155.6589844523212776 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000456893 -0.000196105 -0.000125663 +Nuclear contribution : 0.000289879 0.000201835 0.000115053 + ----------------------------------------- +Total Dipole Moment : -0.000167013 0.000005730 -0.000010610 + ----------------------------------------- +Magnitude (a.u.) : 0.000167448 +Magnitude (Debye) : 0.000425619 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.387982 0.145252 0.131491 +Rotational constants in MHz : 41610.649736 4354.533787 3942.004934 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000167 -0.000012 -0.000005 +x,y,z [Debye]: -0.000424 -0.000031 -0.000012 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 4.9 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 ... 22.257 sec (= 0.371 min) +Startup calculation ... 5.595 sec (= 0.093 min) 25.1 % +SCF iterations ... 10.974 sec (= 0.183 min) 49.3 % +Property calculations ... 0.620 sec (= 0.010 min) 2.8 % +SCF Gradient evaluation ... 5.039 sec (= 0.084 min) 22.6 % +Geometry relaxation ... 0.029 sec (= 0.000 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 607 msec diff --git a/Butadien/Butadien/orca_sscc.inp b/Butadien/Butadien/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/Butadien/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/Butadien/orca_sscc.out b/Butadien/Butadien/orca_sscc.out new file mode 100644 index 0000000..c08e350 --- /dev/null +++ b/Butadien/Butadien/orca_sscc.out @@ -0,0 +1,2249 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:20:30 2026 + * Host name: algochem-pc1 + * Process ID: 12556 + * Working dir.: /home/kilian/NMRProject/Butadien/Butadien + *********************************** + + + +*************************************** +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 1.846700 -0.240964 -0.073017 + C 0.633985 0.276284 0.227508 + C -0.634243 -0.276659 -0.227752 + C -1.846582 0.241242 0.073206 + H 2.777660 0.214768 0.296206 + H 1.942651 -1.141911 -0.701669 + H 0.574276 1.180580 0.860583 + H -0.574677 -1.180969 -0.860826 + H -2.777542 -0.214564 -0.296080 + H -1.942229 1.142192 0.701841 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.489757 -0.455356 -0.137982 + 1 C 6.0000 0 12.011 1.198058 0.522101 0.429928 + 2 C 6.0000 0 12.011 -1.198546 -0.522810 -0.430389 + 3 C 6.0000 0 12.011 -3.489534 0.455881 0.138339 + 4 H 1.0000 0 1.008 5.249017 0.405853 0.559748 + 5 H 1.0000 0 1.008 3.671078 -2.157899 -1.325962 + 6 H 1.0000 0 1.008 1.085224 2.230973 1.626266 + 7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725 + 8 H 1.0000 0 1.008 -5.248794 -0.405467 -0.559510 + 9 H 1.0000 0 1.008 -3.670281 2.158430 1.326287 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.352234609953 0.00000000 0.00000000 + C 2 1 0 1.456506055200 124.48640731 0.00000000 + C 3 2 1 1.352243696412 124.44962063 180.00193278 + H 1 2 3 1.100319863109 121.72071430 179.99864268 + H 1 2 3 1.102776236738 121.14663754 0.00000000 + H 2 1 3 1.105486488349 119.24918564 179.99912549 + H 3 2 1 1.105489653471 116.27181179 0.00000000 + H 4 3 2 1.100371655865 121.67967097 180.00069990 + H 4 3 2 1.102742587522 121.16777131 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.555353081620 0.00000000 0.00000000 + C 2 1 0 2.752397556725 124.48640731 0.00000000 + C 3 2 1 2.555370252540 124.44962063 180.00193278 + H 1 2 3 2.079303200990 121.72071430 179.99864268 + H 1 2 3 2.083945074431 121.14663754 0.00000000 + H 2 1 3 2.089066707730 119.24918564 179.99912549 + H 3 2 1 2.089072688944 116.27181179 0.00000000 + H 4 3 2 2.079401075115 121.67967097 180.00069990 + H 4 3 2 2.083881486628 121.16777131 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 10 +Number of basis functions ... 598 +Number of shells ... 190 +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 ... 3028 + # of shells in Aux-J ... 704 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3028 + # of shells in Aux-JK ... 704 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3028 + # of shells in Aux-C ... 704 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 190 + => 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 ... 18145 +Shell pairs after pre-screening ... 14553 +Total number of primitive shell pairs ... 34072 +Primitive shell pairs kept ... 22569 + la=0 lb=0: 2126 shell pairs + la=1 lb=0: 3386 shell pairs + la=1 lb=1: 1402 shell pairs + la=2 lb=0: 2136 shell pairs + la=2 lb=1: 1732 shell pairs + la=2 lb=2: 559 shell pairs + la=3 lb=0: 1038 shell pairs + la=3 lb=1: 832 shell pairs + la=3 lb=2: 526 shell pairs + la=3 lb=3: 138 shell pairs + la=4 lb=0: 258 shell pairs + la=4 lb=1: 206 shell pairs + la=4 lb=2: 138 shell pairs + la=4 lb=3: 66 shell pairs + la=4 lb=4: 10 shell pairs + +Checking whether 4 symmetric matrices of dimension 598 fit in memory +:Max Core in MB = 4096.00 + MB in use = 25.10 + MB left = 4070.90 + MB needed = 5.47 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792109391748 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.907e-05 +Time for diagonalization ... 0.031 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.014 sec +Total time needed ... 0.047 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 ... 46242 +Total number of batches ... 726 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4624 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 43.6 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 .... 3028 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 30 + Basis Dimension Dim .... 598 + Nuclear Repulsion ENuc .... 102.7921093917 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 ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 29.998959438 + EX = -22.133793525 + EC = -0.942470938 + EX+EC = -23.076264463 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 38.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -155.7289873214573390 0.00e+00 8.95e-04 2.60e-02 1.35e-01 0.700 1.1 + 2 -155.7843961355488318 -5.54e-02 6.39e-04 1.58e-02 6.69e-02 0.700 1.0 + ***Turning on AO-DIIS*** + 3 -155.8051399866555471 -2.07e-02 2.60e-04 4.43e-03 2.25e-02 0.700 1.0 + 4 -155.8167673868853740 -1.16e-02 4.36e-04 8.05e-03 9.13e-03 0.000 0.8 + 5 -155.8425950907444530 -2.58e-02 1.04e-04 1.74e-03 6.59e-03 0.000 0.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -155.8428885692176777 -2.93e-04 3.89e-05 5.48e-04 1.66e-03 0.9 + *** Restarting incremental Fock matrix formation *** + 7 -155.8429126115272538 -2.40e-05 3.39e-05 5.46e-04 4.60e-04 1.1 + 8 -155.8429046892565566 7.92e-06 1.58e-05 3.44e-04 1.22e-03 1.0 + 9 -155.8429162707596447 -1.16e-05 7.55e-06 9.70e-05 9.09e-05 0.8 + 10 -155.8429158706551902 4.00e-07 3.19e-06 7.55e-05 9.45e-05 0.7 + 11 -155.8429164880860753 -6.17e-07 8.52e-07 1.83e-05 5.94e-06 0.7 + 12 -155.8429164476399933 4.04e-08 3.24e-07 4.71e-06 3.43e-06 0.8 + 13 -155.8429164615654372 -1.39e-08 5.31e-07 1.05e-05 4.57e-07 0.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -155.84291646273812 Eh -4240.70135 eV + +Components: +Nuclear Repulsion : 102.79210939174835 Eh 2797.11550 eV +Electronic Energy : -258.63502585448646 Eh -7037.81685 eV +One Electron Energy: -411.65123540808514 Eh -11201.59959 eV +Two Electron Energy: 153.01620955359869 Eh 4163.78274 eV + +Virial components: +Potential Energy : -310.75963281446889 Eh -8456.19951 eV +Kinetic Energy : 154.91671635173080 Eh 4215.49816 eV +Virial Ratio : 2.00597869702392 + +DFT components: +N(Alpha) : 15.000003868998 electrons +N(Beta) : 15.000003868998 electrons +N(Total) : 30.000007737996 electrons +E(X) : -22.663179613701 Eh +E(C) : -0.948031473510 Eh +E(XC) : -23.611211087210 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3925e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0473e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3112e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6645e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.5742e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6650e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900068 -269.3945 + 1 2.0000 -9.899833 -269.3882 + 2 2.0000 -9.891041 -269.1489 + 3 2.0000 -9.891027 -269.1485 + 4 2.0000 -0.732443 -19.9308 + 5 2.0000 -0.663721 -18.0608 + 6 2.0000 -0.546988 -14.8843 + 7 2.0000 -0.495833 -13.4923 + 8 2.0000 -0.417757 -11.3677 + 9 2.0000 -0.413985 -11.2651 + 10 2.0000 -0.349349 -9.5063 + 11 2.0000 -0.341885 -9.3032 + 12 2.0000 -0.305763 -8.3202 + 13 2.0000 -0.296177 -8.0594 + 14 2.0000 -0.214482 -5.8364 + 15 0.0000 -0.073240 -1.9930 + 16 0.0000 0.002058 0.0560 + 17 0.0000 0.006099 0.1660 + 18 0.0000 0.007224 0.1966 + 19 0.0000 0.010851 0.2953 + 20 0.0000 0.045400 1.2354 + 21 0.0000 0.048075 1.3082 + 22 0.0000 0.058239 1.5848 + 23 0.0000 0.072403 1.9702 + 24 0.0000 0.079316 2.1583 + 25 0.0000 0.086698 2.3592 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.219190 + 1 C : -0.064971 + 2 C : -0.064889 + 3 C : -0.219232 + 4 H : 0.109048 + 5 H : 0.092145 + 6 H : 0.082912 + 7 H : 0.082941 + 8 H : 0.109015 + 9 H : 0.092222 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.224096 s : 3.224096 + pz : 0.971426 p : 2.928334 + px : 0.975559 + py : 0.981349 + dz2 : 0.004420 d : 0.060999 + dxz : 0.013872 + dyz : 0.008261 + dx2y2 : 0.018987 + dxy : 0.015458 + f0 : 0.000719 f : 0.005333 + f+1 : 0.000563 + f-1 : 0.000321 + f+2 : 0.000981 + f-2 : 0.000798 + f+3 : 0.001080 + f-3 : 0.000871 + g0 : 0.000026 g : 0.000428 + g+1 : 0.000043 + g-1 : 0.000009 + g+2 : 0.000035 + g-2 : 0.000021 + g+3 : 0.000028 + g-3 : 0.000099 + g+4 : 0.000077 + g-4 : 0.000091 + + 1 C s : 3.162328 s : 3.162328 + pz : 0.939412 p : 2.784219 + px : 0.896818 + py : 0.947988 + dz2 : 0.009404 d : 0.110031 + dxz : 0.028679 + dyz : 0.010717 + dx2y2 : 0.034658 + dxy : 0.026572 + f0 : 0.000794 f : 0.007903 + f+1 : 0.001058 + f-1 : 0.000474 + f+2 : 0.001281 + f-2 : 0.001134 + f+3 : 0.002066 + f-3 : 0.001096 + g0 : 0.000039 g : 0.000491 + g+1 : 0.000044 + g-1 : 0.000009 + g+2 : 0.000045 + g-2 : 0.000029 + g+3 : 0.000037 + g-3 : 0.000100 + g+4 : 0.000097 + g-4 : 0.000091 + + 2 C s : 3.162247 s : 3.162247 + pz : 0.939392 p : 2.784230 + px : 0.896889 + py : 0.947950 + dz2 : 0.009405 d : 0.110017 + dxz : 0.028670 + dyz : 0.010718 + dx2y2 : 0.034659 + dxy : 0.026565 + f0 : 0.000793 f : 0.007903 + f+1 : 0.001058 + f-1 : 0.000475 + f+2 : 0.001280 + f-2 : 0.001135 + f+3 : 0.002066 + f-3 : 0.001096 + g0 : 0.000039 g : 0.000491 + g+1 : 0.000044 + g-1 : 0.000009 + g+2 : 0.000045 + g-2 : 0.000029 + g+3 : 0.000037 + g-3 : 0.000100 + g+4 : 0.000097 + g-4 : 0.000091 + + 3 C s : 3.224162 s : 3.224162 + pz : 0.971385 p : 2.928313 + px : 0.975626 + py : 0.981302 + dz2 : 0.004422 d : 0.060996 + dxz : 0.013868 + dyz : 0.008262 + dx2y2 : 0.018990 + dxy : 0.015454 + f0 : 0.000719 f : 0.005333 + f+1 : 0.000563 + f-1 : 0.000321 + f+2 : 0.000981 + f-2 : 0.000799 + f+3 : 0.001080 + f-3 : 0.000870 + g0 : 0.000026 g : 0.000428 + g+1 : 0.000043 + g-1 : 0.000009 + g+2 : 0.000035 + g-2 : 0.000021 + g+3 : 0.000028 + g-3 : 0.000099 + g+4 : 0.000077 + g-4 : 0.000091 + + 4 H s : 0.842723 s : 0.842723 + pz : 0.016693 p : 0.044419 + px : 0.013679 + py : 0.014048 + dz2 : 0.000462 d : 0.003782 + dxz : 0.001012 + dyz : 0.000378 + dx2y2 : 0.001033 + dxy : 0.000896 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000008 + f-3 : 0.000003 + + 5 H s : 0.858885 s : 0.858885 + pz : 0.017495 p : 0.045130 + px : 0.011042 + py : 0.016594 + dz2 : 0.000962 d : 0.003811 + dxz : 0.000529 + dyz : 0.000688 + dx2y2 : 0.000614 + dxy : 0.001017 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + 6 H s : 0.869477 s : 0.869477 + pz : 0.016457 p : 0.043725 + px : 0.011631 + py : 0.015637 + dz2 : 0.000983 d : 0.003858 + dxz : 0.000585 + dyz : 0.000594 + dx2y2 : 0.000606 + dxy : 0.001089 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000000 + f-2 : 0.000006 + f+3 : 0.000005 + f-3 : 0.000003 + + 7 H s : 0.869460 s : 0.869460 + pz : 0.016455 p : 0.043714 + px : 0.011624 + py : 0.015636 + dz2 : 0.000983 d : 0.003857 + dxz : 0.000585 + dyz : 0.000594 + dx2y2 : 0.000606 + dxy : 0.001089 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000000 + f-2 : 0.000006 + f+3 : 0.000005 + f-3 : 0.000003 + + 8 H s : 0.842760 s : 0.842760 + pz : 0.016692 p : 0.044416 + px : 0.013677 + py : 0.014046 + dz2 : 0.000462 d : 0.003782 + dxz : 0.001012 + dyz : 0.000378 + dx2y2 : 0.001033 + dxy : 0.000897 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000008 + f-3 : 0.000003 + + 9 H s : 0.858811 s : 0.858811 + pz : 0.017493 p : 0.045128 + px : 0.011044 + py : 0.016591 + dz2 : 0.000962 d : 0.003811 + dxz : 0.000529 + dyz : 0.000688 + dx2y2 : 0.000614 + dxy : 0.001017 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.260231 + 1 C : 0.044482 + 2 C : 0.044553 + 3 C : 0.260248 + 4 H : -0.111325 + 5 H : -0.109038 + 6 H : -0.084421 + 7 H : -0.084395 + 8 H : -0.111304 + 9 H : -0.109031 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.627431 s : 2.627431 + pz : 0.839479 p : 2.745783 + px : 1.001538 + py : 0.904766 + dz2 : 0.025393 d : 0.334220 + dxz : 0.066427 + dyz : 0.042260 + dx2y2 : 0.109878 + dxy : 0.090263 + f0 : 0.003157 f : 0.030615 + f+1 : 0.004337 + f-1 : 0.000593 + f+2 : 0.003529 + f-2 : 0.004575 + f+3 : 0.009025 + f-3 : 0.005399 + g0 : 0.000188 g : 0.001719 + g+1 : 0.000258 + g-1 : 0.000064 + g+2 : 0.000107 + g-2 : 0.000177 + g+3 : 0.000140 + g-3 : 0.000245 + g+4 : 0.000336 + g-4 : 0.000205 + + 1 C s : 2.617553 s : 2.617553 + pz : 0.836794 p : 2.748305 + px : 1.010790 + py : 0.900722 + dz2 : 0.044360 d : 0.538779 + dxz : 0.125840 + dyz : 0.062905 + dx2y2 : 0.165786 + dxy : 0.139888 + f0 : 0.003931 f : 0.048374 + f+1 : 0.008121 + f-1 : 0.000861 + f+2 : 0.005203 + f-2 : 0.007553 + f+3 : 0.015582 + f-3 : 0.007124 + g0 : 0.000295 g : 0.002507 + g+1 : 0.000342 + g-1 : 0.000081 + g+2 : 0.000154 + g-2 : 0.000233 + g+3 : 0.000239 + g-3 : 0.000327 + g+4 : 0.000532 + g-4 : 0.000304 + + 2 C s : 2.617563 s : 2.617563 + pz : 0.836804 p : 2.748285 + px : 1.010715 + py : 0.900767 + dz2 : 0.044361 d : 0.538717 + dxz : 0.125795 + dyz : 0.062925 + dx2y2 : 0.165784 + dxy : 0.139853 + f0 : 0.003929 f : 0.048376 + f+1 : 0.008123 + f-1 : 0.000860 + f+2 : 0.005199 + f-2 : 0.007560 + f+3 : 0.015585 + f-3 : 0.007120 + g0 : 0.000295 g : 0.002506 + g+1 : 0.000341 + g-1 : 0.000081 + g+2 : 0.000154 + g-2 : 0.000233 + g+3 : 0.000239 + g-3 : 0.000327 + g+4 : 0.000532 + g-4 : 0.000304 + + 3 C s : 2.627436 s : 2.627436 + pz : 0.839473 p : 2.745761 + px : 1.001484 + py : 0.904803 + dz2 : 0.025404 d : 0.334219 + dxz : 0.066400 + dyz : 0.042279 + dx2y2 : 0.109903 + dxy : 0.090232 + f0 : 0.003156 f : 0.030617 + f+1 : 0.004339 + f-1 : 0.000593 + f+2 : 0.003526 + f-2 : 0.004581 + f+3 : 0.009027 + f-3 : 0.005395 + g0 : 0.000188 g : 0.001719 + g+1 : 0.000257 + g-1 : 0.000064 + g+2 : 0.000107 + g-2 : 0.000177 + g+3 : 0.000140 + g-3 : 0.000246 + g+4 : 0.000335 + g-4 : 0.000205 + + 4 H s : 0.814327 s : 0.814327 + pz : 0.071842 p : 0.237584 + px : 0.093378 + py : 0.072363 + dz2 : 0.007402 d : 0.057817 + dxz : 0.014115 + dyz : 0.005318 + dx2y2 : 0.016856 + dxy : 0.014125 + f0 : 0.000111 f : 0.001596 + f+1 : 0.000292 + f-1 : 0.000067 + f+2 : 0.000213 + f-2 : 0.000224 + f+3 : 0.000431 + f-3 : 0.000258 + + 5 H s : 0.811585 s : 0.811585 + pz : 0.082711 p : 0.237859 + px : 0.055345 + py : 0.099803 + dz2 : 0.012337 d : 0.058006 + dxz : 0.007440 + dyz : 0.013168 + dx2y2 : 0.010133 + dxy : 0.014928 + f0 : 0.000109 f : 0.001588 + f+1 : 0.000029 + f-1 : 0.000444 + f+2 : 0.000233 + f-2 : 0.000338 + f+3 : 0.000262 + f-3 : 0.000173 + + 6 H s : 0.796267 s : 0.796267 + pz : 0.078538 p : 0.227501 + px : 0.050564 + py : 0.098399 + dz2 : 0.012080 d : 0.059044 + dxz : 0.007579 + dyz : 0.013845 + dx2y2 : 0.010391 + dxy : 0.015149 + f0 : 0.000113 f : 0.001608 + f+1 : 0.000026 + f-1 : 0.000436 + f+2 : 0.000245 + f-2 : 0.000347 + f+3 : 0.000271 + f-3 : 0.000170 + + 7 H s : 0.796293 s : 0.796293 + pz : 0.078530 p : 0.227461 + px : 0.050545 + py : 0.098386 + dz2 : 0.012079 d : 0.059034 + dxz : 0.007577 + dyz : 0.013844 + dx2y2 : 0.010389 + dxy : 0.015145 + f0 : 0.000113 f : 0.001608 + f+1 : 0.000026 + f-1 : 0.000436 + f+2 : 0.000245 + f-2 : 0.000347 + f+3 : 0.000271 + f-3 : 0.000170 + + 8 H s : 0.814310 s : 0.814310 + pz : 0.071834 p : 0.237581 + px : 0.093397 + py : 0.072350 + dz2 : 0.007403 d : 0.057817 + dxz : 0.014114 + dyz : 0.005317 + dx2y2 : 0.016858 + dxy : 0.014124 + f0 : 0.000111 f : 0.001596 + f+1 : 0.000292 + f-1 : 0.000067 + f+2 : 0.000213 + f-2 : 0.000224 + f+3 : 0.000431 + f-3 : 0.000258 + + 9 H s : 0.811593 s : 0.811593 + pz : 0.082706 p : 0.237845 + px : 0.055343 + py : 0.099795 + dz2 : 0.012338 d : 0.058005 + dxz : 0.007438 + dyz : 0.013169 + dx2y2 : 0.010134 + dxy : 0.014927 + f0 : 0.000109 f : 0.001588 + f+1 : 0.000029 + f-1 : 0.000445 + f+2 : 0.000233 + f-2 : 0.000338 + f+3 : 0.000262 + f-3 : 0.000173 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2192 6.0000 -0.2192 3.9208 3.9208 -0.0000 + 1 C 6.0650 6.0000 -0.0650 3.9627 3.9627 -0.0000 + 2 C 6.0649 6.0000 -0.0649 3.9627 3.9627 -0.0000 + 3 C 6.2192 6.0000 -0.2192 3.9209 3.9209 0.0000 + 4 H 0.8910 1.0000 0.1090 1.0260 1.0260 -0.0000 + 5 H 0.9079 1.0000 0.0921 1.0412 1.0412 -0.0000 + 6 H 0.9171 1.0000 0.0829 1.0371 1.0371 -0.0000 + 7 H 0.9171 1.0000 0.0829 1.0370 1.0370 -0.0000 + 8 H 0.8910 1.0000 0.1090 1.0260 1.0260 0.0000 + 9 H 0.9078 1.0000 0.0922 1.0412 1.0412 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7586 B( 0-C , 3-C ) : 0.1237 B( 0-C , 4-H ) : 0.9844 +B( 0-C , 5-H ) : 0.9942 B( 1-C , 2-C ) : 1.1380 B( 1-C , 6-H ) : 0.9853 +B( 2-C , 3-C ) : 1.7586 B( 2-C , 7-H ) : 0.9853 B( 3-C , 8-H ) : 0.9844 +B( 3-C , 9-H ) : 0.9942 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 12 sec + +Total time .... 12.771 sec +Sum of individual times .... 12.282 sec ( 96.2%) + +SCF preparation .... 0.544 sec ( 4.3%) +Fock matrix formation .... 10.037 sec ( 78.6%) + Startup .... 0.022 sec ( 0.2% of F) + Split-RI-J .... 7.958 sec ( 79.3% of F) + XC integration .... 2.315 sec ( 23.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.357 sec ( 15.4% of XC) + Density eval. .... 0.529 sec ( 22.8% of XC) + XC-Functional eval. .... 0.024 sec ( 1.0% of XC) + XC-Potential eval. .... 1.051 sec ( 45.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.117 sec ( 0.9%) +Total Energy calculation .... 0.056 sec ( 0.4%) +Population analysis .... 0.098 sec ( 0.8%) +Orbital Transformation .... 0.160 sec ( 1.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.723 sec ( 5.7%) +SOSCF solution .... 0.547 sec ( 4.3%) +Finished LeanSCF after 12.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 48.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 10 +Number of basis functions ... 598 +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 ( 10 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0001, -0.0000, -0.0000) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 0.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 0.4 sec) + +Property integrals calculated in 1.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 47.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -155.842916462738 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 10 +Number of basis functions ... 598 +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 ... -0.000054 -0.000037 -0.000021 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 30 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 ... 598 +Dimension of the CPSCF-problem ... 8745 +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 = 3.3338e-17 ( 0.1 sec 12/ 12 done) + +CP-SCF equations solved in 0.2 sec +Response densities calculated in 0.1 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 598 +Dimension of the CPSCF-problem ... 8745 +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 = 6.4488e-01 ( 1.7 sec 0/ 28 done) + ITERATION 1: ||err||_max = 9.6307e-02 ( 2.6 sec 0/ 28 done) + ITERATION 2: ||err||_max = 3.0560e-02 ( 1.9 sec 0/ 28 done) + ITERATION 3: ||err||_max = 4.5729e-03 ( 1.7 sec 0/ 28 done) + ITERATION 4: ||err||_max = 7.7612e-04 ( 1.4 sec 10/ 28 done) + ITERATION 5: ||err||_max = 6.7787e-05 ( 1.0 sec 28/ 28 done) + +CP-SCF equations solved in 10.2 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 195.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 10 +Number of basis functions ... 598 +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 ... -0.000054 -0.000037 -0.000021 + +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, 14 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 : -155.8429164627381169 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000411874 -0.000200418 -0.000127711 +Nuclear contribution : 0.000290815 0.000201237 0.000114576 + ----------------------------------------- +Total Dipole Moment : -0.000121060 0.000000819 -0.000013135 + ----------------------------------------- +Magnitude (a.u.) : 0.000121773 +Magnitude (Debye) : 0.000309522 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.387982 0.145252 0.131491 +Rotational constants in MHz : 41610.647259 4354.533621 3942.004776 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000121 -0.000015 -0.000006 +x,y,z [Debye]: -0.000307 -0.000038 -0.000015 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 14 + ---- + Number of nuclear pairs to calculate DSO terms: 14 + Number of nuclear pairs to calculate PSO terms: 14 + Number of nuclear pairs to calculate FC terms: 14 + Number of nuclear pairs to calculate SD terms: 14 + Number of nuclear pairs to calculate SD/FC terms: 14 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.1 sec) + +Processing PSO nuclear pairs ... done ( 0.2 sec) +Processing SD/FC nuclear pairs ... done ( 0.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 5 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.5524 1.1762 0.8419 + 8.8164 -0.5186 4.9014 + 6.2156 4.5019 -3.3406 +Paramagnetic contribution to J (Hz): + 6.9453 -0.8866 -0.5535 + -7.4487 1.4327 -3.3239 + -5.1689 -2.9807 3.2380 +Fermi-contact contribution to J (Hz): + 2.7065 0.0000 0.0000 + 0.0000 2.7065 0.0000 + 0.0000 0.0000 2.7065 +Spin-dipolar contribution to J (Hz): + 0.7628 -1.0273 -0.6753 + 0.8054 0.3634 0.4062 + 0.6149 0.3112 0.0972 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0497 0.3753 -0.0261 + 0.3753 0.1461 -2.4156 + -0.0261 -2.4156 1.9033 + +Total spin-spin coupling tensor J (Hz): + 1.8125 -0.3625 -0.4129 + 2.5484 4.1300 -0.4319 + 1.6355 -0.5832 4.6044 + + Diagonalized JT*J matrix: + + J[4,5](DSO) -8.403 4.717 -6.726 iso= -3.471 + J[4,5](PSO) 8.472 -2.387 5.531 iso= 3.872 + J[4,5](FC) 2.706 2.706 2.706 iso= 2.706 + J[4,5](SD) 0.805 0.566 -0.147 iso= 0.408 + J[4,5](SD/FC) -2.122 -1.437 3.558 iso= -0.000 + --------------- --------------- --------------- --------------- + J[4,5](Total) 1.458 4.165 4.923 iso= 3.516 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 6 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4711 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8137 0.3427 0.4259 + -5.4149 -1.8527 -0.3730 + -3.6247 -0.0722 -1.9647 +Paramagnetic contribution to J (Hz): + -1.3304 -1.3102 -1.0562 + 4.9164 1.2603 0.2679 + 3.3243 -0.0572 1.3777 +Fermi-contact contribution to J (Hz): + 10.6672 0.0000 0.0000 + 0.0000 10.6672 0.0000 + 0.0000 0.0000 10.6672 +Spin-dipolar contribution to J (Hz): + 0.1293 0.2812 0.2127 + -0.3988 -0.0132 0.0723 + -0.2668 0.1087 -0.0836 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2064 0.2556 0.1595 + 0.2556 0.0739 -0.0392 + 0.1595 -0.0392 0.1330 + +Total spin-spin coupling tensor J (Hz): + 11.0733 -0.4307 -0.2581 + -0.6416 10.1355 -0.0719 + -0.4077 -0.0599 10.1297 + + Diagonalized JT*J matrix: + + J[4,6](DSO) -3.701 -1.725 3.422 iso= -0.668 + J[4,6](PSO) 2.545 1.244 -2.482 iso= 0.436 + J[4,6](FC) 10.667 10.667 10.667 iso= 10.667 + J[4,6](SD) 0.014 -0.146 0.164 iso= 0.011 + J[4,6](SD/FC) 0.241 0.151 -0.392 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,6](Total) 9.767 10.192 11.379 iso= 10.446 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8112 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5250 0.9333 0.7755 + 2.4978 -2.2175 0.5415 + 1.8761 0.4598 -2.3803 +Paramagnetic contribution to J (Hz): + 0.6433 -0.8575 -0.7090 + -2.4170 2.0559 -0.5561 + -1.8061 -0.4747 2.2387 +Fermi-contact contribution to J (Hz): + -0.7512 0.0000 0.0000 + 0.0000 -0.7512 0.0000 + 0.0000 0.0000 -0.7512 +Spin-dipolar contribution to J (Hz): + -0.0055 -0.0510 -0.0361 + 0.0463 0.0008 0.0047 + 0.0325 -0.0004 -0.0010 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2199 -0.2219 -0.1836 + -0.2219 0.0668 -0.1583 + -0.1836 -0.1583 0.1531 + +Total spin-spin coupling tensor J (Hz): + -0.8583 -0.1972 -0.1532 + -0.0948 -0.8452 -0.1682 + -0.0811 -0.1736 -0.7407 + + Diagonalized JT*J matrix: + + J[4,7](DSO) -2.802 -2.963 0.642 iso= -1.708 + J[4,7](PSO) 2.667 2.892 -0.621 iso= 1.646 + J[4,7](FC) -0.751 -0.751 -0.751 iso= -0.751 + J[4,7](SD) -0.002 -0.000 -0.003 iso= -0.002 + J[4,7](SD/FC) 0.275 0.102 -0.377 iso= 0.000 + --------------- --------------- --------------- --------------- + J[4,7](Total) -0.614 -0.720 -1.110 iso= -0.815 + + + +----------------------------------------------------------- + NUCLEUS A = H 4 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8272 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3858 0.2963 0.3055 + -1.3220 -1.5575 -0.1284 + -0.8326 -0.0438 -1.5476 +Paramagnetic contribution to J (Hz): + -0.2577 -0.3183 -0.3112 + 1.2919 1.5530 0.1655 + 0.8213 0.0813 1.5138 +Fermi-contact contribution to J (Hz): + 0.8322 0.0000 0.0000 + 0.0000 0.8322 0.0000 + 0.0000 0.0000 0.8322 +Spin-dipolar contribution to J (Hz): + -0.1224 0.1996 0.1334 + -0.2024 -0.0834 -0.0761 + -0.1495 -0.0550 -0.0369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2358 0.2015 0.1235 + 0.2015 0.1100 0.0078 + 0.1235 0.0078 0.1258 + +Total spin-spin coupling tensor J (Hz): + 0.6021 0.3791 0.2513 + -0.0309 0.8542 -0.0312 + -0.0373 -0.0096 0.8873 + + Diagonalized JT*J matrix: + + J[4,9](DSO) 0.520 -1.473 -1.766 iso= -0.906 + J[4,9](PSO) -0.387 1.414 1.783 iso= 0.936 + J[4,9](FC) 0.832 0.832 0.832 iso= 0.832 + J[4,9](SD) -0.120 0.010 -0.133 iso= -0.081 + J[4,9](SD/FC) -0.346 0.114 0.232 iso= -0.000 + --------------- --------------- --------------- --------------- + J[4,9](Total) 0.499 0.896 0.949 iso= 0.781 + + + +----------------------------------------------------------- + NUCLEUS A = H 5 NUCLEUS B = H 6 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1156 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1447 -1.8071 -1.2658 + -2.3851 -1.0812 2.8038 + -1.6727 2.8345 -3.3382 +Paramagnetic contribution to J (Hz): + 5.0284 1.4662 1.0357 + 1.9629 0.5963 -2.9547 + 1.3854 -2.9810 2.9183 +Fermi-contact contribution to J (Hz): + 17.9428 0.0000 0.0000 + 0.0000 17.9428 0.0000 + 0.0000 0.0000 17.9428 +Spin-dipolar contribution to J (Hz): + 0.4059 -0.0027 0.0220 + 0.0708 0.1210 0.1221 + 0.0741 0.1181 0.0401 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2608 0.3533 0.1573 + 0.3533 0.6815 0.1954 + 0.1573 0.1954 0.5794 + +Total spin-spin coupling tensor J (Hz): + 16.9716 0.0096 -0.0508 + 0.0019 18.2604 0.1667 + -0.0560 0.1670 18.1424 + + Diagonalized JT*J matrix: + + J[5,6](DSO) -5.237 -5.244 0.918 iso= -3.188 + J[5,6](PSO) 5.104 4.943 -1.504 iso= 2.848 + J[5,6](FC) 17.943 17.943 17.943 iso= 17.943 + J[5,6](SD) 0.409 -0.047 0.205 iso= 0.189 + J[5,6](SD/FC) -1.249 0.433 0.817 iso= 0.000 + --------------- --------------- --------------- --------------- + J[5,6](Total) 16.969 18.027 18.379 iso= 17.791 + + + +----------------------------------------------------------- + NUCLEUS A = H 5 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5227 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0271 -2.1940 -1.4457 + 2.5589 -0.0847 -0.7452 + 1.8976 -0.9938 0.5652 +Paramagnetic contribution to J (Hz): + -2.2639 2.2449 1.5407 + -2.5898 -0.3705 0.6812 + -1.8602 0.9342 -0.9718 +Fermi-contact contribution to J (Hz): + -0.6546 0.0000 0.0000 + 0.0000 -0.6546 0.0000 + 0.0000 0.0000 -0.6546 +Spin-dipolar contribution to J (Hz): + 0.0445 0.0983 0.0715 + -0.1064 0.0217 0.0200 + -0.0713 0.0304 0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6862 -0.0000 0.0397 + -0.0000 -0.4271 -0.2323 + 0.0397 -0.2323 -0.2591 + +Total spin-spin coupling tensor J (Hz): + 0.8394 0.1492 0.2061 + -0.1374 -1.5152 -0.2762 + 0.0058 -0.2616 -1.3164 + + Diagonalized JT*J matrix: + + J[5,7](DSO) 2.835 1.165 -0.493 iso= 1.169 + J[5,7](PSO) -2.120 -1.532 0.046 iso= -1.202 + J[5,7](FC) -0.655 -0.655 -0.655 iso= -0.655 + J[5,7](SD) 0.046 -0.014 0.039 iso= 0.023 + J[5,7](SD/FC) 0.645 -0.097 -0.547 iso= 0.000 + --------------- --------------- --------------- --------------- + J[5,7](Total) 0.751 -1.133 -1.610 iso= -0.664 + + + +----------------------------------------------------------- + NUCLEUS A = H 5 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8275 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3857 -1.3217 -0.8324 + 0.2961 -1.5578 -0.0438 + 0.3055 -0.1283 -1.5479 +Paramagnetic contribution to J (Hz): + -0.2577 1.2917 0.8211 + -0.3181 1.5533 0.0813 + -0.3111 0.1654 1.5142 +Fermi-contact contribution to J (Hz): + 0.8318 0.0000 0.0000 + 0.0000 0.8318 0.0000 + 0.0000 0.0000 0.8318 +Spin-dipolar contribution to J (Hz): + -0.1225 -0.2024 -0.1495 + 0.1996 -0.0834 -0.0550 + 0.1334 -0.0761 -0.0369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2357 0.2014 0.1235 + 0.2014 0.1099 0.0078 + 0.1235 0.0078 0.1258 + +Total spin-spin coupling tensor J (Hz): + 0.6017 -0.0310 -0.0373 + 0.3790 0.8538 -0.0096 + 0.2512 -0.0312 0.8870 + + Diagonalized JT*J matrix: + + J[5,8](DSO) 0.143 -1.474 -1.390 iso= -0.907 + J[5,8](PSO) -0.032 1.414 1.428 iso= 0.937 + J[5,8](FC) 0.832 0.832 0.832 iso= 0.832 + J[5,8](SD) -0.120 0.010 -0.133 iso= -0.081 + J[5,8](SD/FC) -0.325 0.114 0.211 iso= -0.000 + --------------- --------------- --------------- --------------- + J[5,8](Total) 0.499 0.896 0.948 iso= 0.781 + + + +----------------------------------------------------------- + NUCLEUS A = H 5 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7201 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9783 -1.3075 -0.8665 + -1.3078 -1.1061 0.5570 + -0.8666 0.5570 -1.6487 +Paramagnetic contribution to J (Hz): + 1.0533 1.2446 0.8298 + 1.2449 1.1349 -0.4906 + 0.8300 -0.4906 1.6232 +Fermi-contact contribution to J (Hz): + 0.8157 0.0000 0.0000 + 0.0000 0.8157 0.0000 + 0.0000 0.0000 0.8157 +Spin-dipolar contribution to J (Hz): + 0.2400 -0.0111 0.0052 + -0.0109 0.1628 0.1169 + 0.0052 0.1169 0.0785 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6582 -0.0426 -0.0707 + -0.0426 0.4031 0.1969 + -0.0707 0.1969 0.2550 + +Total spin-spin coupling tensor J (Hz): + 0.4724 -0.1166 -0.1022 + -0.1164 1.4104 0.3802 + -0.1021 0.3802 1.1237 + + Diagonalized JT*J matrix: + + J[5,9](DSO) -1.363 -1.995 -0.375 iso= -1.244 + J[5,9](PSO) 1.420 1.925 0.466 iso= 1.270 + J[5,9](FC) 0.816 0.816 0.816 iso= 0.816 + J[5,9](SD) 0.239 -0.004 0.246 iso= 0.160 + J[5,9](SD/FC) -0.660 0.120 0.539 iso= -0.000 + --------------- --------------- --------------- --------------- + J[5,9](Total) 0.452 0.861 1.693 iso= 1.002 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1401 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4515 1.6890 1.1591 + 1.6889 -0.7185 3.0257 + 1.1590 3.0256 -2.7047 +Paramagnetic contribution to J (Hz): + 5.2808 -1.4309 -0.9724 + -1.4309 0.6646 -2.8612 + -0.9724 -2.8611 2.5616 +Fermi-contact contribution to J (Hz): + 11.7707 0.0000 0.0000 + 0.0000 11.7707 0.0000 + 0.0000 0.0000 11.7707 +Spin-dipolar contribution to J (Hz): + -0.0531 -0.0437 -0.0351 + -0.0436 -0.0547 -0.0642 + -0.0351 -0.0642 -0.0136 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5180 -0.4054 -0.3347 + -0.4054 0.2218 -0.1691 + -0.3347 -0.1691 0.2959 + +Total spin-spin coupling tensor J (Hz): + 11.0289 -0.1910 -0.1831 + -0.1909 11.8839 -0.0688 + -0.1831 -0.0688 11.9098 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -3.766 -0.215 -4.894 iso= -2.958 + J[6,7](PSO) 3.789 0.092 4.625 iso= 2.836 + J[6,7](FC) 11.771 11.771 11.771 iso= 11.771 + J[6,7](SD) -0.088 -0.067 0.033 iso= -0.040 + J[6,7](SD/FC) -0.757 0.325 0.432 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) 10.949 11.906 11.968 iso= 11.608 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8104 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5246 2.4985 1.8768 + 0.9337 -2.2182 0.4598 + 0.7759 0.5415 -2.3809 +Paramagnetic contribution to J (Hz): + 0.6430 -2.4176 -1.8067 + -0.8579 2.0565 -0.4747 + -0.7093 -0.5561 2.2392 +Fermi-contact contribution to J (Hz): + -0.7490 0.0000 0.0000 + 0.0000 -0.7490 0.0000 + 0.0000 0.0000 -0.7490 +Spin-dipolar contribution to J (Hz): + -0.0055 0.0462 0.0325 + -0.0511 0.0007 -0.0004 + -0.0361 0.0047 -0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2202 -0.2219 -0.1836 + -0.2219 0.0670 -0.1584 + -0.1836 -0.1584 0.1533 + +Total spin-spin coupling tensor J (Hz): + -0.8563 -0.0948 -0.0811 + -0.1971 -0.8430 -0.1737 + -0.1532 -0.1683 -0.7384 + + Diagonalized JT*J matrix: + + J[6,8](DSO) -2.802 -3.133 0.812 iso= -1.708 + J[6,8](PSO) 2.667 3.039 -0.768 iso= 1.646 + J[6,8](FC) -0.749 -0.749 -0.749 iso= -0.749 + J[6,8](SD) -0.002 0.000 -0.004 iso= -0.002 + J[6,8](SD/FC) 0.275 0.124 -0.399 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) -0.612 -0.718 -1.108 iso= -0.813 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5218 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0293 2.5588 1.8977 + -2.1958 -0.0835 -0.9945 + -1.4468 -0.7456 0.5667 +Paramagnetic contribution to J (Hz): + -2.2653 -2.5900 -1.8604 + 2.2464 -0.3721 0.9348 + 1.5417 0.6816 -0.9737 +Fermi-contact contribution to J (Hz): + -0.6552 0.0000 0.0000 + 0.0000 -0.6552 0.0000 + 0.0000 0.0000 -0.6552 +Spin-dipolar contribution to J (Hz): + 0.0446 -0.1065 -0.0714 + 0.0984 0.0218 0.0304 + 0.0716 0.0201 0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6871 0.0001 0.0398 + 0.0001 -0.4277 -0.2325 + 0.0398 -0.2325 -0.2592 + +Total spin-spin coupling tensor J (Hz): + 0.8407 -0.1376 0.0056 + 0.1492 -1.5167 -0.2618 + 0.2062 -0.2765 -1.3175 + + Diagonalized JT*J matrix: + + J[6,9](DSO) 2.975 1.167 -0.630 iso= 1.171 + J[6,9](PSO) -2.249 -1.534 0.172 iso= -1.204 + J[6,9](FC) -0.655 -0.655 -0.655 iso= -0.655 + J[6,9](SD) 0.043 -0.014 0.041 iso= 0.023 + J[6,9](SD/FC) 0.638 -0.097 -0.540 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,9](Total) 0.752 -1.134 -1.611 iso= -0.664 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4709 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8124 -5.4161 -3.6254 + 0.3419 -1.8509 -0.0715 + 0.4253 -0.3724 -1.9635 +Paramagnetic contribution to J (Hz): + -1.3293 4.9174 3.3250 + -1.3095 1.2585 -0.0579 + -1.0557 0.2674 1.3766 +Fermi-contact contribution to J (Hz): + 10.6655 0.0000 0.0000 + 0.0000 10.6655 0.0000 + 0.0000 0.0000 10.6655 +Spin-dipolar contribution to J (Hz): + 0.1295 -0.3988 -0.2668 + 0.2811 -0.0132 0.1088 + 0.2127 0.0724 -0.0835 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2069 0.2551 0.1591 + 0.2551 0.0743 -0.0388 + 0.1591 -0.0388 0.1331 + +Total spin-spin coupling tensor J (Hz): + 11.0712 -0.6423 -0.4081 + -0.4314 10.1343 -0.0594 + -0.2586 -0.0714 10.1281 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -3.709 -1.724 3.430 iso= -0.667 + J[7,8](PSO) 2.551 1.244 -2.489 iso= 0.435 + J[7,8](FC) 10.666 10.666 10.666 iso= 10.666 + J[7,8](SD) 0.014 -0.146 0.165 iso= 0.011 + J[7,8](SD/FC) 0.243 0.151 -0.394 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,8](Total) 9.766 10.190 11.378 iso= 10.445 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1160 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1457 -2.3831 -1.6713 + -1.8054 -1.0803 2.8348 + -1.2646 2.8041 -3.3377 +Paramagnetic contribution to J (Hz): + 5.0290 1.9612 1.3842 + 1.4648 0.5955 -2.9813 + 1.0347 -2.9550 2.9179 +Fermi-contact contribution to J (Hz): + 17.9393 0.0000 0.0000 + 0.0000 17.9393 0.0000 + 0.0000 0.0000 17.9393 +Spin-dipolar contribution to J (Hz): + 0.4059 0.0708 0.0740 + -0.0027 0.1211 0.1180 + 0.0221 0.1222 0.0402 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2596 0.3533 0.1573 + 0.3533 0.6806 0.1948 + 0.1573 0.1948 0.5793 + +Total spin-spin coupling tensor J (Hz): + 16.9689 0.0022 -0.0558 + 0.0099 18.2562 0.1663 + -0.0506 0.1661 18.1390 + + Diagonalized JT*J matrix: + + J[7,9](DSO) -5.236 -5.244 0.916 iso= -3.188 + J[7,9](PSO) 5.103 4.942 -1.503 iso= 2.847 + J[7,9](FC) 17.939 17.939 17.939 iso= 17.939 + J[7,9](SD) 0.409 -0.047 0.205 iso= 0.189 + J[7,9](SD/FC) -1.249 0.433 0.816 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,9](Total) 16.966 18.023 18.374 iso= 17.788 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.5517 1.1775 0.8430 + 8.8160 -0.5210 4.9008 + 6.2151 4.5011 -3.3425 +Paramagnetic contribution to J (Hz): + 6.9445 -0.8885 -0.5549 + -7.4482 1.4346 -3.3238 + -5.1684 -2.9805 3.2399 +Fermi-contact contribution to J (Hz): + 2.7275 0.0000 0.0000 + 0.0000 2.7275 0.0000 + 0.0000 0.0000 2.7275 +Spin-dipolar contribution to J (Hz): + 0.7620 -1.0279 -0.6756 + 0.8058 0.3627 0.4057 + 0.6151 0.3106 0.0969 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0490 0.3748 -0.0265 + 0.3748 0.1454 -2.4161 + -0.0265 -2.4161 1.9032 + +Total spin-spin coupling tensor J (Hz): + 1.8332 -0.3640 -0.4141 + 2.5484 4.1493 -0.4334 + 1.6353 -0.5849 4.6249 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -8.415 4.808 -6.808 iso= -3.472 + J[8,9](PSO) 8.482 -2.452 5.589 iso= 3.873 + J[8,9](FC) 2.727 2.727 2.727 iso= 2.727 + J[8,9](SD) 0.804 0.570 -0.152 iso= 0.407 + J[8,9](SD/FC) -2.122 -1.473 3.594 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.476 4.181 4.950 iso= 3.536 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 4 H 5 H 6 H 7 H 8 H 9 H + 4 H 0.000 3.516 10.446 -0.815 0.000 0.781 + 5 H 3.516 0.000 17.791 -0.664 0.781 1.002 + 6 H 10.446 17.791 0.000 11.608 -0.813 -0.664 + 7 H -0.815 -0.664 11.608 0.000 10.445 17.788 + 8 H 0.000 0.781 -0.813 10.445 0.000 3.536 + 9 H 0.781 1.002 -0.664 17.788 3.536 0.000 + +NMR spin-spin coupling calculation done in 0.6 sec + +Maximum memory used throughout the entire PROP-calculation: 47.9 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 ... 31.389 sec (= 0.523 min) +Startup calculation ... 1.975 sec (= 0.033 min) 6.3 % +SCF iterations ... 13.916 sec (= 0.232 min) 44.3 % +Property integrals ... 1.831 sec (= 0.031 min) 5.8 % +SCF Response ... 12.330 sec (= 0.206 min) 39.3 % +Property calculations ... 1.337 sec (= 0.022 min) 4.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 32 seconds 155 msec