From 93f2e72581b4d9482933b69247814bbe6ad409a5 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 15:15:22 +0200 Subject: [PATCH] Dateien nach "Butadien/alt_p_{0,1}" hochladen --- Butadien/alt_p_{0,1}/orca_nmr.out | 2309 +++++++++++++ Butadien/alt_p_{0,1}/orca_opt.out | 4892 ++++++++++++++++++++++++++++ Butadien/alt_p_{0,1}/orca_sscc.out | 2750 ++++++++++++++++ 3 files changed, 9951 insertions(+) create mode 100644 Butadien/alt_p_{0,1}/orca_nmr.out create mode 100644 Butadien/alt_p_{0,1}/orca_opt.out create mode 100644 Butadien/alt_p_{0,1}/orca_sscc.out diff --git a/Butadien/alt_p_{0,1}/orca_nmr.out b/Butadien/alt_p_{0,1}/orca_nmr.out new file mode 100644 index 0000000..bd928b0 --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca_nmr.out @@ -0,0 +1,2309 @@ + + ***************** + * 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 15:12:13 2026 + * Host name: algochem-pc1 + * Process ID: 85149 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,1} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.093801 0.113562 -0.337575 + C 1.815285 0.492786 -0.580287 + C 0.643270 -0.193961 -0.080644 + C -0.642987 0.193396 -0.328726 + C -1.815412 -0.493000 0.170674 + C -3.093613 -0.113251 -0.072414 + H 3.318540 -0.773270 0.277779 + H 3.948921 0.674013 -0.743630 + H 1.630294 1.387947 -1.201918 + H 0.815268 -1.091196 0.542484 + H -0.815273 1.090581 -0.951816 + H -1.630900 -1.388234 0.792357 + H -3.949371 -0.673050 0.333189 + H -3.317822 0.773677 -0.687838 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924 + 1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584 + 2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395 + 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 + 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 + 5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843 + 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926 + 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 + 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296 + 9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146 + 10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672 + 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338 + 12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636 + 13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355478926201 0.00000000 0.00000000 + C 2 1 0 1.447371317141 124.69576483 0.00000000 + C 3 2 1 1.366033379615 124.41809069 179.99272602 + C 4 3 2 1.447453007680 124.44129637 179.99979881 + C 5 4 3 1.355396205966 124.68880154 180.00744568 + H 1 2 3 1.102560274843 121.14642161 0.00000000 + H 1 2 3 1.100098268713 121.63821267 179.99770681 + H 2 1 3 1.105422989703 119.01879844 179.99403164 + H 3 2 1 1.105849203831 116.97128478 0.00000000 + H 4 3 2 1.105832056924 118.62587062 0.00000000 + H 5 4 3 1.105431293835 116.28748335 0.00000000 + H 6 5 4 1.100095663374 121.66106569 180.00208939 + H 6 5 4 1.102568661191 121.14836972 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561483950822 0.00000000 0.00000000 + C 2 1 0 2.735135403490 124.69576483 0.00000000 + C 3 2 1 2.581428977267 124.41809069 179.99272602 + C 4 3 2 2.735289776235 124.44129637 179.99979881 + C 5 4 3 2.561327632231 124.68880154 180.00744568 + H 1 2 3 2.083536965593 121.14642161 0.00000000 + H 1 2 3 2.078884448269 121.63821267 179.99770681 + H 2 1 3 2.088946712678 119.01879844 179.99403164 + H 3 2 1 2.089752140655 116.97128478 0.00000000 + H 4 3 2 2.089719737697 118.62587062 0.00000000 + H 5 4 3 2.088962405214 116.28748335 0.00000000 + H 6 5 4 2.078879524891 121.66106569 180.00208939 + H 6 5 4 2.083552813496 121.14836972 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 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H 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 ... 14 +Number of basis functions ... 696 +Number of shells ... 208 +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 ... 3052 + # of shells in Aux-J ... 716 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3052 + # of shells in Aux-JK ... 716 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3052 + # of shells in Aux-C ... 716 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 208 + => 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 ... 21736 +Shell pairs after pre-screening ... 17624 +Total number of primitive shell pairs ... 54336 +Primitive shell pairs kept ... 33352 + la=0 lb=0: 1770 shell pairs + la=1 lb=0: 4226 shell pairs + la=1 lb=1: 2486 shell pairs + la=2 lb=0: 2114 shell pairs + la=2 lb=1: 2474 shell pairs + la=2 lb=2: 637 shell pairs + la=3 lb=0: 1038 shell pairs + la=3 lb=1: 1168 shell pairs + la=3 lb=2: 580 shell pairs + la=3 lb=3: 145 shell pairs + la=4 lb=0: 316 shell pairs + la=4 lb=1: 374 shell pairs + la=4 lb=2: 190 shell pairs + la=4 lb=3: 88 shell pairs + la=4 lb=4: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 696 fit in memory +:Max Core in MB = 4096.00 + MB in use = 29.87 + MB left = 4066.13 + MB needed = 7.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.874e-05 +Time for diagonalization ... 0.058 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.026 sec +Total time needed ... 0.089 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 ... 65596 +Total number of batches ... 1030 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4685 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 50.1 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 .... 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 .... 3052 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 44 + Basis Dimension Dim .... 696 + Nuclear Repulsion ENuc .... 192.3986053971 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 43.993206388 + EX = -32.929755536 + EC = -1.398372464 + EX+EC = -34.328127999 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.3 sec +Maximum memory used throughout the entire GUESS-calculation: 47.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -233.3867025869727456 0.00e+00 9.67e-04 1.92e-02 1.40e-01 0.700 1.7 + 2 -233.4601588803526226 -7.35e-02 7.13e-04 1.11e-02 7.24e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -233.4900850331199251 -2.99e-02 4.28e-04 9.09e-03 2.61e-02 0.700 1.9 + 4 -233.5067484708956442 -1.67e-02 9.66e-04 2.64e-02 1.42e-02 0.000 1.7 + 5 -233.5428279503567239 -3.61e-02 1.03e-04 1.67e-03 5.44e-03 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -233.5430857650669907 -2.58e-04 4.01e-05 5.64e-04 1.41e-03 1.7 + *** Restarting incremental Fock matrix formation *** + 7 -233.5431076656214771 -2.19e-05 3.53e-05 6.43e-04 3.60e-04 1.8 + 8 -233.5431011459599233 6.52e-06 1.41e-05 2.87e-04 1.01e-03 1.3 + 9 -233.5431108559053257 -9.71e-06 7.73e-06 1.09e-04 8.96e-05 1.2 + 10 -233.5431108394572846 1.64e-08 2.35e-06 5.58e-05 7.77e-05 1.2 + 11 -233.5431110494416487 -2.10e-07 1.59e-06 2.42e-05 1.52e-05 1.2 + 12 -233.5431110427357737 6.71e-09 6.52e-07 1.15e-05 1.06e-05 1.7 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -233.54311098503601 Eh -6355.03113 eV + +Components: +Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV +Electronic Energy : -425.94171638217182 Eh -11590.46335 eV +One Electron Energy: -693.28034233572441 Eh -18865.11720 eV +Two Electron Energy: 267.33862595355259 Eh 7274.65385 eV + +Virial components: +Potential Energy : -465.72292075049285 Eh -12672.96495 eV +Kinetic Energy : 232.17980976545684 Eh 6317.93382 eV +Virial Ratio : 2.00587174750878 + +DFT components: +N(Alpha) : 22.000017972432 electrons +N(Beta) : 22.000017972432 electrons +N(Total) : 44.000035944863 electrons +E(X) : -34.076224362331 Eh +E(C) : -1.407961188366 Eh +E(XC) : -35.484185550697 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.7059e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1492e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.5218e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4096e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0580e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9275e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.002511 -272.1822 + 1 2.0000 -10.002490 -272.1816 + 2 2.0000 -10.002041 -272.1694 + 3 2.0000 -10.001543 -272.1558 + 4 2.0000 -9.994624 -271.9676 + 5 2.0000 -9.994616 -271.9673 + 6 2.0000 -0.762244 -20.7417 + 7 2.0000 -0.723189 -19.6790 + 8 2.0000 -0.665841 -18.1185 + 9 2.0000 -0.575581 -15.6623 + 10 2.0000 -0.513023 -13.9601 + 11 2.0000 -0.510163 -13.8822 + 12 2.0000 -0.442516 -12.0415 + 13 2.0000 -0.418687 -11.3931 + 14 2.0000 -0.390397 -10.6233 + 15 2.0000 -0.366799 -9.9811 + 16 2.0000 -0.342747 -9.3266 + 17 2.0000 -0.327395 -8.9089 + 18 2.0000 -0.313085 -8.5195 + 19 2.0000 -0.312482 -8.5031 + 20 2.0000 -0.265567 -7.2264 + 21 2.0000 -0.195757 -5.3268 + 22 0.0000 -0.083884 -2.2826 + 23 0.0000 -0.004830 -0.1314 + 24 0.0000 0.003658 0.0995 + 25 0.0000 0.008979 0.2443 + 26 0.0000 0.012885 0.3506 + 27 0.0000 0.020881 0.5682 + 28 0.0000 0.033560 0.9132 + 29 0.0000 0.036386 0.9901 + 30 0.0000 0.058800 1.6000 + 31 0.0000 0.060222 1.6387 + 32 0.0000 0.066506 1.8097 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.258047 + 1 C : -0.042852 + 2 C : -0.087388 + 3 C : -0.087179 + 4 C : -0.042863 + 5 C : -0.258046 + 6 H : 0.102005 + 7 H : 0.117904 + 8 H : 0.088187 + 9 H : 0.080141 + 10 H : 0.080067 + 11 H : 0.088184 + 12 H : 0.117921 + 13 H : 0.101967 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.250860 s : 3.250860 + pz : 0.981058 p : 2.939997 + px : 0.958454 + py : 1.000485 + dz2 : 0.003919 d : 0.061255 + dxz : 0.016006 + dyz : 0.007301 + dx2y2 : 0.014902 + dxy : 0.019127 + f0 : 0.000878 f : 0.005483 + f+1 : 0.000712 + f-1 : 0.000183 + f+2 : 0.000883 + f-2 : 0.000617 + f+3 : 0.001171 + f-3 : 0.001039 + g0 : 0.000029 g : 0.000453 + g+1 : 0.000055 + g-1 : 0.000007 + g+2 : 0.000039 + g-2 : 0.000022 + g+3 : 0.000046 + g-3 : 0.000072 + g+4 : 0.000089 + g-4 : 0.000094 + + 1 C s : 3.170735 s : 3.170735 + pz : 0.945832 p : 2.778382 + px : 0.875744 + py : 0.956806 + dz2 : 0.007195 d : 0.084913 + dxz : 0.026444 + dyz : 0.007251 + dx2y2 : 0.021731 + dxy : 0.022291 + f0 : 0.001006 f : 0.008225 + f+1 : 0.001108 + f-1 : 0.000419 + f+2 : 0.001261 + f-2 : 0.000935 + f+3 : 0.002032 + f-3 : 0.001463 + g0 : 0.000048 g : 0.000598 + g+1 : 0.000063 + g-1 : 0.000010 + g+2 : 0.000048 + g-2 : 0.000037 + g+3 : 0.000059 + g-3 : 0.000098 + g+4 : 0.000118 + g-4 : 0.000116 + + 2 C s : 3.208840 s : 3.208840 + pz : 0.945034 p : 2.783588 + px : 0.885708 + py : 0.952847 + dz2 : 0.007887 d : 0.086306 + dxz : 0.026337 + dyz : 0.006958 + dx2y2 : 0.022269 + dxy : 0.022855 + f0 : 0.000997 f : 0.008079 + f+1 : 0.001112 + f-1 : 0.000412 + f+2 : 0.001238 + f-2 : 0.000880 + f+3 : 0.002012 + f-3 : 0.001427 + g0 : 0.000046 g : 0.000575 + g+1 : 0.000060 + g-1 : 0.000010 + g+2 : 0.000047 + g-2 : 0.000035 + g+3 : 0.000056 + g-3 : 0.000097 + g+4 : 0.000114 + g-4 : 0.000111 + + 3 C s : 3.208823 s : 3.208823 + pz : 0.945018 p : 2.783413 + px : 0.885569 + py : 0.952826 + dz2 : 0.007881 d : 0.086291 + dxz : 0.026339 + dyz : 0.006962 + dx2y2 : 0.022255 + dxy : 0.022855 + f0 : 0.000997 f : 0.008078 + f+1 : 0.001112 + f-1 : 0.000411 + f+2 : 0.001238 + f-2 : 0.000880 + f+3 : 0.002012 + f-3 : 0.001427 + g0 : 0.000046 g : 0.000575 + g+1 : 0.000060 + g-1 : 0.000010 + g+2 : 0.000047 + g-2 : 0.000035 + g+3 : 0.000056 + g-3 : 0.000097 + g+4 : 0.000114 + g-4 : 0.000111 + + 4 C s : 3.170677 s : 3.170677 + pz : 0.945825 p : 2.778441 + px : 0.875821 + py : 0.956795 + dz2 : 0.007197 d : 0.084921 + dxz : 0.026438 + dyz : 0.007256 + dx2y2 : 0.021746 + dxy : 0.022284 + f0 : 0.001006 f : 0.008225 + f+1 : 0.001109 + f-1 : 0.000419 + f+2 : 0.001260 + f-2 : 0.000936 + f+3 : 0.002033 + f-3 : 0.001462 + g0 : 0.000048 g : 0.000598 + g+1 : 0.000063 + g-1 : 0.000010 + g+2 : 0.000048 + g-2 : 0.000037 + g+3 : 0.000059 + g-3 : 0.000098 + g+4 : 0.000118 + g-4 : 0.000116 + + 5 C s : 3.250852 s : 3.250852 + pz : 0.981024 p : 2.939986 + px : 0.958526 + py : 1.000437 + dz2 : 0.003924 d : 0.061271 + dxz : 0.016002 + dyz : 0.007305 + dx2y2 : 0.014920 + dxy : 0.019119 + f0 : 0.000878 f : 0.005484 + f+1 : 0.000713 + f-1 : 0.000183 + f+2 : 0.000882 + f-2 : 0.000618 + f+3 : 0.001172 + f-3 : 0.001039 + g0 : 0.000029 g : 0.000453 + g+1 : 0.000055 + g-1 : 0.000007 + g+2 : 0.000039 + g-2 : 0.000022 + g+3 : 0.000046 + g-3 : 0.000072 + g+4 : 0.000089 + g-4 : 0.000095 + + 6 H s : 0.847517 s : 0.847517 + pz : 0.017504 p : 0.045802 + px : 0.011059 + py : 0.017239 + dz2 : 0.000852 d : 0.004590 + dxz : 0.000551 + dyz : 0.001264 + dx2y2 : 0.000900 + dxy : 0.001023 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000038 + f-2 : 0.000010 + f+3 : 0.000007 + f-3 : 0.000009 + + 7 H s : 0.832574 s : 0.832574 + pz : 0.016251 p : 0.044939 + px : 0.014745 + py : 0.013944 + dz2 : 0.000602 d : 0.004496 + dxz : 0.001012 + dyz : 0.000547 + dx2y2 : 0.001227 + dxy : 0.001108 + f0 : 0.000017 f : 0.000087 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000028 + f+3 : -0.000001 + f-3 : 0.000035 + + 8 H s : 0.859624 s : 0.859624 + pz : 0.017765 p : 0.046810 + px : 0.010272 + py : 0.018773 + dz2 : 0.000879 d : 0.005299 + dxz : 0.000601 + dyz : 0.001597 + dx2y2 : 0.001116 + dxy : 0.001105 + f0 : 0.000014 f : 0.000080 + f+1 : 0.000000 + f-1 : 0.000007 + f+2 : 0.000041 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000011 + + 9 H s : 0.866806 s : 0.866806 + pz : 0.018088 p : 0.047479 + px : 0.010303 + py : 0.019087 + dz2 : 0.000905 d : 0.005492 + dxz : 0.000629 + dyz : 0.001655 + dx2y2 : 0.001143 + dxy : 0.001159 + f0 : 0.000014 f : 0.000082 + f+1 : 0.000000 + f-1 : 0.000008 + f+2 : 0.000042 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000012 + + 10 H s : 0.866863 s : 0.866863 + pz : 0.018092 p : 0.047495 + px : 0.010309 + py : 0.019094 + dz2 : 0.000905 d : 0.005494 + dxz : 0.000630 + dyz : 0.001655 + dx2y2 : 0.001143 + dxy : 0.001160 + f0 : 0.000014 f : 0.000082 + f+1 : 0.000000 + f-1 : 0.000008 + f+2 : 0.000042 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000012 + + 11 H s : 0.859630 s : 0.859630 + pz : 0.017765 p : 0.046809 + px : 0.010270 + py : 0.018774 + dz2 : 0.000879 d : 0.005298 + dxz : 0.000601 + dyz : 0.001597 + dx2y2 : 0.001116 + dxy : 0.001105 + f0 : 0.000014 f : 0.000080 + f+1 : 0.000000 + f-1 : 0.000007 + f+2 : 0.000041 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000011 + + 12 H s : 0.832564 s : 0.832564 + pz : 0.016247 p : 0.044933 + px : 0.014746 + py : 0.013940 + dz2 : 0.000601 d : 0.004495 + dxz : 0.001012 + dyz : 0.000546 + dx2y2 : 0.001227 + dxy : 0.001108 + f0 : 0.000017 f : 0.000087 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000028 + f+3 : -0.000001 + f-3 : 0.000035 + + 13 H s : 0.847556 s : 0.847556 + pz : 0.017503 p : 0.045801 + px : 0.011059 + py : 0.017239 + dz2 : 0.000852 d : 0.004590 + dxz : 0.000551 + dyz : 0.001264 + dx2y2 : 0.000900 + dxy : 0.001023 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000038 + f-2 : 0.000010 + f+3 : 0.000007 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.238822 + 1 C : 0.032230 + 2 C : 0.064671 + 3 C : 0.064685 + 4 C : 0.032258 + 5 C : 0.238783 + 6 H : -0.097304 + 7 H : -0.099890 + 8 H : -0.070746 + 9 H : -0.067784 + 10 H : -0.067805 + 11 H : -0.070758 + 12 H : -0.099874 + 13 H : -0.097286 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.576681 s : 2.576681 + pz : 0.845151 p : 2.782332 + px : 1.019555 + py : 0.917626 + dz2 : 0.024838 d : 0.363131 + dxz : 0.080208 + dyz : 0.039646 + dx2y2 : 0.101926 + dxy : 0.116513 + f0 : 0.004414 f : 0.036738 + f+1 : 0.004391 + f-1 : 0.000854 + f+2 : 0.005240 + f-2 : 0.004924 + f+3 : 0.008538 + f-3 : 0.008376 + g0 : 0.000236 g : 0.002295 + g+1 : 0.000381 + g-1 : 0.000097 + g+2 : 0.000148 + g-2 : 0.000195 + g+3 : 0.000221 + g-3 : 0.000347 + g+4 : 0.000365 + g-4 : 0.000305 + + 1 C s : 2.565926 s : 2.565926 + pz : 0.841043 p : 2.776496 + px : 1.026306 + py : 0.909146 + dz2 : 0.045986 d : 0.568325 + dxz : 0.134377 + dyz : 0.066213 + dx2y2 : 0.166173 + dxy : 0.155576 + f0 : 0.004828 f : 0.054102 + f+1 : 0.008280 + f-1 : 0.001429 + f+2 : 0.007266 + f-2 : 0.007433 + f+3 : 0.014822 + f-3 : 0.010044 + g0 : 0.000352 g : 0.002921 + g+1 : 0.000393 + g-1 : 0.000106 + g+2 : 0.000171 + g-2 : 0.000282 + g+3 : 0.000332 + g-3 : 0.000384 + g+4 : 0.000475 + g-4 : 0.000427 + + 2 C s : 2.559696 s : 2.559696 + pz : 0.837861 p : 2.763508 + px : 1.019456 + py : 0.906191 + dz2 : 0.045536 d : 0.554995 + dxz : 0.128824 + dyz : 0.068058 + dx2y2 : 0.163126 + dxy : 0.149451 + f0 : 0.004818 f : 0.054234 + f+1 : 0.008197 + f-1 : 0.001499 + f+2 : 0.007404 + f-2 : 0.007410 + f+3 : 0.014991 + f-3 : 0.009915 + g0 : 0.000351 g : 0.002896 + g+1 : 0.000386 + g-1 : 0.000108 + g+2 : 0.000179 + g-2 : 0.000259 + g+3 : 0.000321 + g-3 : 0.000393 + g+4 : 0.000485 + g-4 : 0.000415 + + 3 C s : 2.559696 s : 2.559696 + pz : 0.837844 p : 2.763474 + px : 1.019464 + py : 0.906166 + dz2 : 0.045532 d : 0.555021 + dxz : 0.128847 + dyz : 0.068037 + dx2y2 : 0.163131 + dxy : 0.149474 + f0 : 0.004817 f : 0.054228 + f+1 : 0.008197 + f-1 : 0.001497 + f+2 : 0.007401 + f-2 : 0.007409 + f+3 : 0.014993 + f-3 : 0.009913 + g0 : 0.000351 g : 0.002896 + g+1 : 0.000386 + g-1 : 0.000108 + g+2 : 0.000179 + g-2 : 0.000258 + g+3 : 0.000321 + g-3 : 0.000392 + g+4 : 0.000485 + g-4 : 0.000415 + + 4 C s : 2.565930 s : 2.565930 + pz : 0.841047 p : 2.776490 + px : 1.026288 + py : 0.909155 + dz2 : 0.045976 d : 0.568297 + dxz : 0.134348 + dyz : 0.066243 + dx2y2 : 0.166195 + dxy : 0.155535 + f0 : 0.004827 f : 0.054104 + f+1 : 0.008283 + f-1 : 0.001427 + f+2 : 0.007263 + f-2 : 0.007438 + f+3 : 0.014829 + f-3 : 0.010038 + g0 : 0.000352 g : 0.002921 + g+1 : 0.000393 + g-1 : 0.000106 + g+2 : 0.000171 + g-2 : 0.000282 + g+3 : 0.000331 + g-3 : 0.000384 + g+4 : 0.000475 + g-4 : 0.000426 + + 5 C s : 2.576664 s : 2.576664 + pz : 0.845134 p : 2.782327 + px : 1.019586 + py : 0.917607 + dz2 : 0.024859 d : 0.363185 + dxz : 0.080171 + dyz : 0.039683 + dx2y2 : 0.102027 + dxy : 0.116444 + f0 : 0.004411 f : 0.036744 + f+1 : 0.004396 + f-1 : 0.000854 + f+2 : 0.005241 + f-2 : 0.004924 + f+3 : 0.008543 + f-3 : 0.008375 + g0 : 0.000236 g : 0.002296 + g+1 : 0.000381 + g-1 : 0.000097 + g+2 : 0.000148 + g-2 : 0.000195 + g+3 : 0.000220 + g-3 : 0.000347 + g+4 : 0.000365 + g-4 : 0.000305 + + 6 H s : 0.791569 s : 0.791569 + pz : 0.083721 p : 0.242302 + px : 0.055727 + py : 0.102853 + dz2 : 0.012012 d : 0.061805 + dxz : 0.007669 + dyz : 0.015390 + dx2y2 : 0.011919 + dxy : 0.014816 + f0 : 0.000118 f : 0.001628 + f+1 : 0.000053 + f-1 : 0.000412 + f+2 : 0.000285 + f-2 : 0.000313 + f+3 : 0.000241 + f-3 : 0.000207 + + 7 H s : 0.793760 s : 0.793760 + pz : 0.074098 p : 0.242755 + px : 0.089653 + py : 0.079005 + dz2 : 0.008357 d : 0.061735 + dxz : 0.013463 + dyz : 0.007377 + dx2y2 : 0.017842 + dxy : 0.014696 + f0 : 0.000116 f : 0.001640 + f+1 : 0.000265 + f-1 : 0.000106 + f+2 : 0.000208 + f-2 : 0.000274 + f+3 : 0.000379 + f-3 : 0.000292 + + 8 H s : 0.774425 s : 0.774425 + pz : 0.079028 p : 0.231632 + px : 0.051959 + py : 0.100646 + dz2 : 0.011744 d : 0.063028 + dxz : 0.007620 + dyz : 0.016462 + dx2y2 : 0.012331 + dxy : 0.014871 + f0 : 0.000124 f : 0.001662 + f+1 : 0.000041 + f-1 : 0.000412 + f+2 : 0.000310 + f-2 : 0.000319 + f+3 : 0.000247 + f-3 : 0.000209 + + 9 H s : 0.770954 s : 0.770954 + pz : 0.079919 p : 0.231783 + px : 0.050471 + py : 0.101393 + dz2 : 0.011983 d : 0.063374 + dxz : 0.007586 + dyz : 0.016561 + dx2y2 : 0.012300 + dxy : 0.014944 + f0 : 0.000127 f : 0.001674 + f+1 : 0.000039 + f-1 : 0.000423 + f+2 : 0.000308 + f-2 : 0.000319 + f+3 : 0.000249 + f-3 : 0.000209 + + 10 H s : 0.770940 s : 0.770940 + pz : 0.079923 p : 0.231809 + px : 0.050484 + py : 0.101402 + dz2 : 0.011983 d : 0.063382 + dxz : 0.007588 + dyz : 0.016563 + dx2y2 : 0.012302 + dxy : 0.014945 + f0 : 0.000127 f : 0.001674 + f+1 : 0.000039 + f-1 : 0.000423 + f+2 : 0.000308 + f-2 : 0.000319 + f+3 : 0.000249 + f-3 : 0.000209 + + 11 H s : 0.774444 s : 0.774444 + pz : 0.079030 p : 0.231628 + px : 0.051945 + py : 0.100653 + dz2 : 0.011744 d : 0.063025 + dxz : 0.007618 + dyz : 0.016463 + dx2y2 : 0.012327 + dxy : 0.014872 + f0 : 0.000124 f : 0.001661 + f+1 : 0.000041 + f-1 : 0.000412 + f+2 : 0.000310 + f-2 : 0.000319 + f+3 : 0.000247 + f-3 : 0.000209 + + 12 H s : 0.793755 s : 0.793755 + pz : 0.074076 p : 0.242747 + px : 0.089701 + py : 0.078970 + dz2 : 0.008349 d : 0.061733 + dxz : 0.013474 + dyz : 0.007364 + dx2y2 : 0.017844 + dxy : 0.014702 + f0 : 0.000117 f : 0.001640 + f+1 : 0.000265 + f-1 : 0.000105 + f+2 : 0.000208 + f-2 : 0.000274 + f+3 : 0.000379 + f-3 : 0.000292 + + 13 H s : 0.791547 s : 0.791547 + pz : 0.083722 p : 0.242305 + px : 0.055720 + py : 0.102862 + dz2 : 0.012012 d : 0.061806 + dxz : 0.007668 + dyz : 0.015393 + dx2y2 : 0.011915 + dxy : 0.014818 + f0 : 0.000118 f : 0.001628 + f+1 : 0.000053 + f-1 : 0.000412 + f+2 : 0.000285 + f-2 : 0.000313 + f+3 : 0.000241 + f-3 : 0.000207 + + + + ***************************** + * 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 6.2580 6.0000 -0.2580 3.8892 3.8892 -0.0000 + 1 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000 + 2 C 6.0874 6.0000 -0.0874 3.8687 3.8687 0.0000 + 3 C 6.0872 6.0000 -0.0872 3.8686 3.8686 -0.0000 + 4 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000 + 5 C 6.2580 6.0000 -0.2580 3.8893 3.8893 0.0000 + 6 H 0.8980 1.0000 0.1020 1.0389 1.0389 -0.0000 + 7 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000 + 8 H 0.9118 1.0000 0.0882 1.0310 1.0310 -0.0000 + 9 H 0.9199 1.0000 0.0801 1.0392 1.0392 0.0000 + 10 H 0.9199 1.0000 0.0801 1.0392 1.0392 -0.0000 + 11 H 0.9118 1.0000 0.0882 1.0310 1.0310 0.0000 + 12 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000 + 13 H 0.8980 1.0000 0.1020 1.0389 1.0389 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.6845 B( 0-C , 6-H ) : 1.0131 B( 0-C , 7-H ) : 1.0028 +B( 1-C , 2-C ) : 1.1037 B( 1-C , 8-H ) : 1.0181 B( 2-C , 3-C ) : 1.5816 +B( 2-C , 9-H ) : 1.0217 B( 3-C , 4-C ) : 1.1036 B( 3-C , 10-H ) : 1.0217 +B( 4-C , 5-C ) : 1.6846 B( 4-C , 11-H ) : 1.0180 B( 5-C , 12-H ) : 1.0028 +B( 5-C , 13-H ) : 1.0131 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 20 sec + +Total time .... 20.890 sec +Sum of individual times .... 19.372 sec ( 92.7%) + +SCF preparation .... 0.682 sec ( 3.3%) +Fock matrix formation .... 16.443 sec ( 78.7%) + Startup .... 0.042 sec ( 0.3% of F) + Split-RI-J .... 10.466 sec ( 63.7% of F) + XC integration .... 7.130 sec ( 43.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.616 sec ( 8.6% of XC) + Density eval. .... 2.218 sec ( 31.1% of XC) + XC-Functional eval. .... 0.070 sec ( 1.0% of XC) + XC-Potential eval. .... 3.595 sec ( 50.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.173 sec ( 0.8%) +Total Energy calculation .... 0.064 sec ( 0.3%) +Population analysis .... 0.110 sec ( 0.5%) +Orbital Transformation .... 0.244 sec ( 1.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.965 sec ( 4.6%) +SOSCF solution .... 0.690 sec ( 3.3%) +Finished LeanSCF after 20.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 59.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 696 +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 ( 14 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0001, -0.0001, -0.3871) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 8.3 sec) + DFT XC-terms ... done ( 16.2 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 22 NV= 674 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.5 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 3.3 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 29.0 sec) + + +Property integrals calculated in 29.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 123.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -233.543110985036 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 696 +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 ... 0.000089 -0.000121 -0.387088 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 42 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 ... 696 +Dimension of the CPSCF-problem ... 14828 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.3720e-01 ( 0.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.3285e-03 ( 0.9 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.8610e-05 ( 0.8 sec 3/ 3 done) + +CP-SCF equations solved in 2.4 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 75.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 696 +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 ... 0.000089 -0.000121 -0.387088 + +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 ( 14 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 : -233.5431109850360087 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000494720 -0.000960718 0.000672379 +Nuclear contribution : -0.000676416 0.000921388 -0.000644353 + ----------------------------------------- +Total Dipole Moment : -0.000181696 -0.000039331 0.000028027 + ----------------------------------------- +Magnitude (a.u.) : 0.000188005 +Magnitude (Debye) : 0.000477870 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.875768 0.043910 0.041813 +Rotational constants in MHz : 26254.863441 1316.374549 1253.524926 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000186 0.000028 0.000002 +x,y,z [Debye]: 0.000473 0.000071 0.000005 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.1 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) : + 269.433 -4.138 0.880 + -3.623 248.780 -11.411 + 1.883 -11.667 239.940 + +Paramagnetic contribution to the shielding tensor (ppm): + -221.438 -25.295 21.483 + -28.103 -217.364 96.034 + 22.239 96.244 -147.563 + +Total shielding tensor (ppm): + 47.995 -29.433 22.364 + -31.726 31.416 84.623 + 24.122 84.578 92.377 + + + Diagonalized sT*s matrix: + + sDSO 255.606 270.566 231.980 iso= 252.718 + sPSO -299.087 -207.140 -80.139 iso= -195.455 + --------------- --------------- --------------- + Total -43.480 63.427 151.842 iso= 57.263 + + Orientation: + X 0.3176943 0.9480687 0.0153667 + Y 0.7747143 -0.2688799 0.5722948 + Z -0.5467066 0.1699100 0.8199040 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.269 1.076 -1.923 + 0.741 248.144 -10.206 + -1.097 -9.003 242.365 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.202 -16.090 14.237 + -12.246 -249.657 110.475 + 10.888 109.342 -170.708 + +Total shielding tensor (ppm): + 36.067 -15.014 12.314 + -11.505 -1.513 100.269 + 9.791 100.339 71.656 + + + Diagonalized sT*s matrix: + + sDSO 269.846 255.702 235.229 iso= 253.592 + sPSO -231.531 -329.667 -93.370 iso= -218.189 + --------------- --------------- --------------- + Total 38.315 -73.965 141.859 iso= 35.403 + + Orientation: + X 0.9954705 0.0940697 0.0137597 + Y -0.0849832 0.8155964 0.5723464 + Z 0.0426181 -0.5709233 0.8198965 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.897 1.404 -1.566 + 1.956 250.948 -4.224 + -1.865 -5.112 246.569 + +Paramagnetic contribution to the shielding tensor (ppm): + -235.531 -15.023 12.712 + -12.573 -239.923 86.898 + 10.931 87.854 -175.216 + +Total shielding tensor (ppm): + 35.367 -13.620 11.147 + -10.617 11.025 82.675 + 9.065 82.742 71.354 + + + Diagonalized sT*s matrix: + + sDSO 270.755 254.045 243.615 iso= 256.138 + sPSO -234.568 -301.731 -114.369 iso= -216.890 + --------------- --------------- --------------- + Total 36.186 -47.686 129.246 iso= 39.249 + + Orientation: + X 0.9994790 0.0288594 0.0144511 + Y -0.0319351 0.8194375 0.5722782 + Z 0.0046738 -0.5724416 0.8199322 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.906 1.502 -1.427 + 1.924 249.654 -6.085 + -1.864 -5.113 246.557 + +Paramagnetic contribution to the shielding tensor (ppm): + -235.579 -15.119 12.569 + -12.533 -238.655 88.745 + 10.922 87.843 -175.241 + +Total shielding tensor (ppm): + 35.327 -13.617 11.142 + -10.609 10.999 82.660 + 9.057 82.730 71.317 + + + Diagonalized sT*s matrix: + + sDSO 270.758 254.048 242.311 iso= 255.706 + sPSO -234.601 -301.762 -113.112 iso= -216.492 + --------------- --------------- --------------- + Total 36.157 -47.714 129.199 iso= 39.214 + + Orientation: + X 0.9994667 0.0292923 0.0144336 + Y -0.0322800 0.8194139 0.5722926 + Z 0.0049367 -0.5724533 0.8199225 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.276 1.617 -1.135 + 0.775 249.791 -7.841 + -1.093 -9.008 242.363 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.239 -16.662 13.474 + -12.310 -251.249 108.090 + 10.907 109.325 -170.665 + +Total shielding tensor (ppm): + 36.038 -15.045 12.339 + -11.535 -1.458 100.250 + 9.814 100.317 71.699 + + + Diagonalized sT*s matrix: + + sDSO 269.840 255.702 236.889 iso= 254.144 + sPSO -231.541 -329.609 -95.002 iso= -218.717 + --------------- --------------- --------------- + Total 38.298 -73.907 141.887 iso= 35.426 + + Orientation: + X 0.9954375 0.0944166 0.0137740 + Y -0.0852766 0.8155798 0.5723264 + Z 0.0428033 -0.5708898 0.8199102 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.460 -2.865 2.711 + -3.636 248.443 -11.910 + 1.887 -11.674 239.935 + +Paramagnetic contribution to the shielding tensor (ppm): + -221.539 -26.589 19.656 + -28.119 -216.974 96.508 + 22.256 96.216 -147.532 + +Total shielding tensor (ppm): + 47.921 -29.453 22.367 + -31.755 31.469 84.597 + 24.143 84.542 92.404 + + + Diagonalized sT*s matrix: + + sDSO 255.612 270.563 231.663 iso= 252.613 + sPSO -299.054 -207.176 -79.815 iso= -195.348 + --------------- --------------- --------------- + Total -43.442 63.387 151.848 iso= 57.265 + + Orientation: + X 0.3179145 0.9479956 0.0153242 + Y 0.7746676 -0.2690390 0.5722832 + Z -0.5466447 0.1700659 0.8199129 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.214 -4.286 1.960 + -3.701 33.556 -7.311 + 2.436 -7.957 27.129 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.539 2.035 -0.446 + 3.763 -9.322 8.062 + -2.510 8.747 -2.375 + +Total shielding tensor (ppm): + 28.675 -2.251 1.515 + 0.061 24.233 0.752 + -0.075 0.790 24.754 + + + Diagonalized sT*s matrix: + + sDSO 35.705 22.061 33.134 iso= 30.300 + sPSO -12.343 3.246 -4.140 iso= -4.412 + --------------- --------------- --------------- + Total 23.362 25.307 28.994 iso= 25.887 + + Orientation: + X 0.2650870 -0.0124695 -0.9641439 + Y 0.7867816 -0.5752437 0.2237618 + Z -0.5574079 -0.8178870 -0.1426789 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.530 5.004 -5.082 + 5.495 24.342 -8.271 + -4.250 -7.844 19.108 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.094 -5.513 5.378 + -7.334 0.305 8.620 + 5.481 8.170 5.745 + +Total shielding tensor (ppm): + 28.436 -0.509 0.296 + -1.839 24.647 0.349 + 1.231 0.327 24.853 + + + Diagonalized sT*s matrix: + + sDSO 34.580 13.241 33.158 iso= 26.993 + sPSO -10.619 11.861 -4.285 iso= -1.015 + --------------- --------------- --------------- + Total 23.961 25.102 28.873 iso= 25.979 + + Orientation: + X 0.2836842 0.0138867 -0.9588172 + Y 0.7839161 0.5725085 0.2402281 + Z -0.5522670 0.8197812 -0.1515257 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.595 -1.007 0.252 + -1.102 35.432 -7.564 + 0.721 -6.375 31.535 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.405 0.942 -0.286 + 0.955 -12.835 8.315 + -0.715 7.120 -8.392 + +Total shielding tensor (ppm): + 28.190 -0.065 -0.034 + -0.147 22.598 0.750 + 0.007 0.745 23.143 + + + Diagonalized sT*s matrix: + + sDSO 40.669 26.263 29.630 iso= 32.187 + sPSO -18.596 -2.599 -1.437 iso= -7.544 + --------------- --------------- --------------- + Total 22.074 23.665 28.192 iso= 24.644 + + Orientation: + X 0.0120728 0.0157522 -0.9998030 + Y 0.8196519 0.5725495 0.0189181 + Z -0.5727347 0.8197188 0.0059991 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.148 -1.264 0.803 + -1.280 38.724 -1.546 + 0.954 -2.522 36.120 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.375 1.223 -0.854 + 1.689 -16.202 2.649 + -1.313 3.633 -12.780 + +Total shielding tensor (ppm): + 28.773 -0.041 -0.052 + 0.408 22.523 1.103 + -0.359 1.111 23.340 + + + Diagonalized sT*s matrix: + + sDSO 39.872 35.064 31.057 iso= 35.331 + sPSO -18.131 -10.954 -2.273 iso= -10.452 + --------------- --------------- --------------- + Total 21.741 24.110 28.784 iso= 24.878 + + Orientation: + X -0.0326986 0.0135518 -0.9993734 + Y 0.8194037 0.5729005 -0.0190415 + Z -0.5722835 0.8195129 0.0298374 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.160 -1.136 0.984 + -1.312 37.356 -3.506 + 0.954 -2.515 36.129 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.386 1.097 -1.038 + 1.723 -14.833 4.610 + -1.315 3.626 -12.789 + +Total shielding tensor (ppm): + 28.773 -0.039 -0.055 + 0.411 22.523 1.104 + -0.361 1.111 23.340 + + + Diagonalized sT*s matrix: + + sDSO 39.874 33.706 31.064 iso= 34.881 + sPSO -18.134 -9.595 -2.280 iso= -10.003 + --------------- --------------- --------------- + Total 21.740 24.111 28.785 iso= 24.879 + + Orientation: + X -0.0331804 0.0137356 -0.9993550 + Y 0.8192930 0.5730493 -0.0193258 + Z -0.5724142 0.8194058 0.0302675 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.599 -0.620 0.798 + -1.059 37.085 -5.200 + 0.719 -6.384 31.525 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.409 0.556 -0.830 + 0.910 -14.485 5.948 + -0.710 7.127 -8.381 + +Total shielding tensor (ppm): + 28.190 -0.064 -0.032 + -0.149 22.600 0.748 + 0.008 0.743 23.145 + + + Diagonalized sT*s matrix: + + sDSO 40.671 27.915 29.623 iso= 32.736 + sPSO -18.594 -4.250 -1.431 iso= -8.091 + --------------- --------------- --------------- + Total 22.077 23.665 28.192 iso= 24.645 + + Orientation: + X 0.0122738 0.0155124 -0.9998043 + Y 0.8198500 0.5722649 0.0189436 + Z -0.5724468 0.8199221 0.0056939 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.567 6.104 -3.501 + 5.506 24.942 -7.398 + -4.248 -7.840 19.102 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.136 -6.616 3.797 + -7.345 -0.291 7.745 + 5.479 8.164 5.753 + +Total shielding tensor (ppm): + 28.431 -0.512 0.296 + -1.839 24.651 0.347 + 1.231 0.324 24.855 + + + Diagonalized sT*s matrix: + + sDSO 34.582 13.873 33.156 iso= 27.204 + sPSO -10.618 11.230 -4.286 iso= -1.225 + --------------- --------------- --------------- + Total 23.964 25.103 28.870 iso= 25.979 + + Orientation: + X 0.2844653 0.0141626 -0.9585817 + Y 0.7837320 0.5724214 0.2410348 + Z -0.5521264 0.8198373 -0.1517344 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.231 -3.452 3.145 + -3.718 32.661 -8.602 + 2.433 -7.954 27.138 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.560 1.200 -1.632 + 3.777 -8.424 9.353 + -2.506 8.742 -2.382 + +Total shielding tensor (ppm): + 28.671 -2.252 1.513 + 0.059 24.237 0.750 + -0.073 0.788 24.756 + + + Diagonalized sT*s matrix: + + sDSO 35.710 21.182 33.138 iso= 30.010 + sPSO -12.345 4.125 -4.147 iso= -4.122 + --------------- --------------- --------------- + Total 23.365 25.307 28.991 iso= 25.888 + + Orientation: + X 0.2655397 -0.0127461 -0.9640157 + Y 0.7866426 -0.5752291 0.2242876 + Z -0.5573887 -0.8178930 -0.1427195 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 57.263 141.869 + 1 C 35.403 159.684 + 2 C 39.249 134.996 + 3 C 39.214 134.978 + 4 C 35.426 159.691 + 5 C 57.265 141.876 + 6 H 25.887 4.660 + 7 H 25.979 4.341 + 8 H 24.644 5.323 + 9 H 24.878 5.858 + 10 H 24.879 5.859 + 11 H 24.645 5.321 + 12 H 25.979 4.337 + 13 H 25.888 4.655 + + +NMR shielding tensor and spin rotation calculation done in 1.1 sec + +Maximum memory used throughout the entire PROP-calculation: 57.8 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 ... 59.764 sec (= 0.996 min) +Startup calculation ... 2.198 sec (= 0.037 min) 3.7 % +SCF iterations ... 22.656 sec (= 0.378 min) 37.9 % +Property integrals ... 29.756 sec (= 0.496 min) 49.8 % +SCF Response ... 3.300 sec (= 0.055 min) 5.5 % +Property calculations ... 1.855 sec (= 0.031 min) 3.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 421 msec diff --git a/Butadien/alt_p_{0,1}/orca_opt.out b/Butadien/alt_p_{0,1}/orca_opt.out new file mode 100644 index 0000000..f5e682d --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca_opt.out @@ -0,0 +1,4892 @@ + + ***************** + * 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 15:11:43 2026 + * Host name: algochem-pc1 + * Process ID: 83183 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,1} + *********************************** + + + +*************************************** +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 .... 51 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3334 0.769175 + 2. B(C 2,C 1) 1.4496 0.502019 + 3. B(C 3,C 2) 1.3245 0.794891 + 4. B(C 4,C 3) 1.4613 0.480811 + 5. B(C 5,C 4) 1.3166 0.818298 + 6. B(H 6,C 0) 1.0829 0.369581 + 7. B(H 7,C 0) 1.0827 0.369847 + 8. B(H 8,C 1) 1.0835 0.368842 + 9. B(H 9,C 2) 1.0968 0.351190 + 10. B(H 10,C 3) 1.0813 0.371809 + 11. B(H 11,C 4) 1.0813 0.371827 + 12. B(H 12,C 5) 1.0824 0.370352 + 13. B(H 13,C 5) 1.0821 0.370706 + 14. A(H 6,C 0,H 7) 123.1456 0.293261 + 15. A(C 1,C 0,H 6) 117.7964 0.367741 + 16. A(C 1,C 0,H 7) 119.0580 0.367787 + 17. A(C 2,C 1,H 8) 118.6082 0.341967 + 18. A(C 0,C 1,H 8) 120.7345 0.367615 + 19. A(C 0,C 1,C 2) 120.6573 0.434419 + 20. A(C 3,C 2,H 9) 117.1323 0.366598 + 21. A(C 1,C 2,H 9) 119.3795 0.339174 + 22. A(C 1,C 2,C 3) 123.4882 0.437000 + 23. A(C 2,C 3,C 4) 120.3866 0.433616 + 24. A(C 4,C 3,H 10) 119.9420 0.339962 + 25. A(C 2,C 3,H 10) 119.6714 0.370206 + 26. A(C 5,C 4,H 11) 120.4944 0.372063 + 27. A(C 3,C 4,H 11) 119.4335 0.339965 + 28. A(C 3,C 4,C 5) 120.0720 0.435888 + 29. A(H 12,C 5,H 13) 115.7573 0.293465 + 30. A(C 4,C 5,H 13) 120.1960 0.371869 + 31. A(C 4,C 5,H 12) 124.0467 0.371808 + 32. D(H 8,C 1,C 0,H 7) -0.0007 0.042403 + 33. D(C 2,C 1,C 0,H 7) 179.9998 0.042403 + 34. D(C 2,C 1,C 0,H 6) -0.0006 0.042403 + 35. D(H 8,C 1,C 0,H 6) 179.9988 0.042403 + 36. D(C 3,C 2,C 1,H 8) 0.0020 0.017168 + 37. D(H 9,C 2,C 1,C 0) 0.0009 0.017168 + 38. D(C 3,C 2,C 1,C 0) -179.9985 0.017168 + 39. D(H 9,C 2,C 1,H 8) -179.9986 0.017168 + 40. D(H 10,C 3,C 2,H 9) -179.9994 0.045596 + 41. D(H 10,C 3,C 2,C 1) 0.0000 0.045596 + 42. D(C 4,C 3,C 2,H 9) 0.0008 0.045596 + 43. D(C 4,C 3,C 2,C 1) -179.9998 0.045596 + 44. D(H 11,C 4,C 3,C 2) 0.0005 0.015740 + 45. D(C 5,C 4,C 3,H 10) 0.0012 0.015740 + 46. D(C 5,C 4,C 3,C 2) -179.9990 0.015740 + 47. D(H 11,C 4,C 3,H 10) -179.9993 0.015740 + 48. D(H 13,C 5,C 4,H 11) -179.9994 0.048627 + 49. D(H 13,C 5,C 4,C 3) 0.0001 0.048627 + 50. D(H 12,C 5,C 4,H 11) 0.0006 0.048627 + 51. D(H 12,C 5,C 4,C 3) -179.9999 0.048627 + ----------------------------------------------------------------- + +Number of atoms .... 14 +Number of degrees of freedom .... 51 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.012363 0.096513 -0.324292 + C 1.784916 0.533383 -0.608016 + C 0.617700 -0.161843 -0.102565 + C -0.625557 0.222374 -0.349298 + C -1.753640 -0.530048 0.195409 + C -2.986973 -0.142596 -0.053778 + H 3.103235 -0.789082 0.292305 + H 3.865949 0.635700 -0.715408 + H 1.638783 1.414897 -1.220786 + H 0.750992 -1.055638 0.519028 + H -0.804375 1.098254 -0.957612 + H -1.565368 -1.404651 0.802683 + H -3.868189 -0.650677 0.316104 + H -3.169836 0.733414 -0.662140 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.692541 0.182383 -0.612823 + 1 C 6.0000 0 12.011 3.373002 1.007948 -1.148984 + 2 C 6.0000 0 12.011 1.167284 -0.305839 -0.193820 + 3 C 6.0000 0 12.011 -1.182131 0.420226 -0.660078 + 4 C 6.0000 0 12.011 -3.313899 -1.001646 0.369269 + 5 C 6.0000 0 12.011 -5.644561 -0.269467 -0.101626 + 6 H 1.0000 0 1.008 5.864264 -1.491149 0.552376 + 7 H 1.0000 0 1.008 7.305585 1.201299 -1.351925 + 8 H 1.0000 0 1.008 3.096851 2.673768 -2.306951 + 9 H 1.0000 0 1.008 1.419169 -1.994867 0.980821 + 10 H 1.0000 0 1.008 -1.520048 2.075399 -1.809624 + 11 H 1.0000 0 1.008 -2.958117 -2.654406 1.516851 + 12 H 1.0000 0 1.008 -7.309818 -1.229601 0.597350 + 13 H 1.0000 0 1.008 -5.990122 1.385952 -1.251263 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.333409480574 0.00000000 0.00000000 + C 2 1 0 1.449556171776 120.65725897 0.00000000 + C 3 2 1 1.324457566110 123.48819063 180.00147477 + C 4 3 2 1.461306209123 120.38660013 180.00024072 + C 5 4 3 1.316557443548 120.07203170 180.00100781 + H 1 2 3 1.082925706047 117.79637794 0.00000000 + H 1 2 3 1.082729608823 119.05799125 179.99984662 + H 2 1 3 1.083470746622 120.73453139 179.99944205 + H 3 2 1 1.096820002069 119.37951885 0.00000000 + H 4 3 2 1.081289773428 119.67137367 0.00000000 + H 5 4 3 1.081276312822 119.43352593 0.00000000 + H 6 5 4 1.082358829197 124.04672025 180.00007356 + H 6 5 4 1.082098294940 120.19600136 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.519778742659 0.00000000 0.00000000 + C 2 1 0 2.739264180391 120.65725897 0.00000000 + C 3 2 1 2.502862075948 123.48819063 180.00147477 + C 4 3 2 2.761468533041 120.38660013 180.00024072 + C 5 4 3 2.487933007881 120.07203170 180.00100781 + H 1 2 3 2.046433007813 117.79637794 0.00000000 + H 1 2 3 2.046062437762 119.05799125 179.99984662 + H 2 1 3 2.047462985230 120.73453139 179.99944205 + H 3 2 1 2.072689422117 119.37951885 0.00000000 + H 4 3 2 2.043341543189 119.67137367 0.00000000 + H 5 4 3 2.043316106329 119.43352593 0.00000000 + H 6 5 4 2.045361765814 124.04672025 180.00007356 + H 6 5 4 2.044869427421 120.19600136 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 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1691 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4545 + la=0 lb=0: 557 shell pairs + la=1 lb=0: 630 shell pairs + la=1 lb=1: 193 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 19 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.47 + MB left = 4090.53 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 196.247674388371 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.066e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62220 +Total number of batches ... 981 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4444 +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: 16.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 382 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 44 + Basis Dimension Dim .... 124 + Nuclear Repulsion ENuc .... 196.2476743884 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 = 43.993433524 + EX = -32.988838169 + EC = -1.406976541 + EX+EC = -34.395814710 +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: 7.9 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 -232.7551442948315241 0.00e+00 1.04e-02 6.09e-02 1.29e-01 0.700 0.1 + 2 -232.8227965862850795 -6.77e-02 7.91e-03 3.77e-02 6.71e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -232.8500235168321240 -2.72e-02 3.16e-03 1.08e-02 2.40e-02 0.700 0.1 + 4 -232.8653079328534261 -1.53e-02 4.94e-03 1.73e-02 1.10e-02 0.000 0.1 + 5 -232.8983153694963733 -3.30e-02 1.06e-03 4.30e-03 4.79e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -232.8985132487711383 -1.98e-04 4.04e-04 1.55e-03 1.10e-03 0.0 + *** Restarting incremental Fock matrix formation *** + 7 -232.8985264414228880 -1.32e-05 2.74e-04 1.59e-03 3.37e-04 0.0 + 8 -232.8985206738432510 5.77e-06 1.50e-04 1.19e-03 8.66e-04 0.0 + 9 -232.8985281724904723 -7.50e-06 7.26e-05 3.54e-04 6.70e-05 0.0 + 10 -232.8985279933071695 1.79e-07 3.74e-05 2.51e-04 1.23e-04 0.0 + 11 -232.8985282889706525 -2.96e-07 3.71e-05 2.12e-04 5.65e-05 0.0 + 12 -232.8985281822549211 1.07e-07 2.52e-05 1.49e-04 8.33e-05 0.0 + 13 -232.8985283224695024 -1.40e-07 4.25e-06 2.29e-05 5.34e-06 0.1 + 14 -232.8985283193788689 3.09e-09 2.49e-06 1.53e-05 7.09e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.89852832404287 Eh -6337.49115 eV + +Components: +Nuclear Repulsion : 196.24767438837065 Eh 5340.17071 eV +Electronic Energy : -429.14620271241353 Eh -11677.66186 eV +One Electron Energy: -700.52343535163391 Eh -19062.21178 eV +Two Electron Energy: 271.37723263922038 Eh 7384.54992 eV + +Virial components: +Potential Energy : -463.51255103781409 Eh -12612.81774 eV +Kinetic Energy : 230.61402271377125 Eh 6275.32659 eV +Virial Ratio : 2.00990618689787 + +DFT components: +N(Alpha) : 22.000000447007 electrons +N(Beta) : 22.000000447007 electrons +N(Total) : 44.000000894013 electrons +E(X) : -33.715202041551 Eh +E(C) : -1.424502575778 Eh +E(XC) : -35.139704617329 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.0906e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5299e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4943e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1013e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0918e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4563e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899560 -269.3807 + 1 2.0000 -9.898972 -269.3647 + 2 2.0000 -9.896496 -269.2973 + 3 2.0000 -9.895891 -269.2809 + 4 2.0000 -9.891795 -269.1694 + 5 2.0000 -9.888915 -269.0911 + 6 2.0000 -0.743191 -20.2232 + 7 2.0000 -0.703297 -19.1377 + 8 2.0000 -0.647708 -17.6250 + 9 2.0000 -0.546419 -14.8688 + 10 2.0000 -0.503622 -13.7042 + 11 2.0000 -0.489952 -13.3323 + 12 2.0000 -0.437464 -11.9040 + 13 2.0000 -0.414183 -11.2705 + 14 2.0000 -0.378308 -10.2943 + 15 2.0000 -0.354246 -9.6395 + 16 2.0000 -0.332664 -9.0523 + 17 2.0000 -0.320834 -8.7303 + 18 2.0000 -0.311194 -8.4680 + 19 2.0000 -0.303063 -8.2468 + 20 2.0000 -0.263118 -7.1598 + 21 2.0000 -0.194362 -5.2889 + 22 0.0000 -0.071615 -1.9487 + 23 0.0000 0.004652 0.1266 + 24 0.0000 0.042773 1.1639 + 25 0.0000 0.047414 1.2902 + 26 0.0000 0.068439 1.8623 + 27 0.0000 0.073606 2.0029 + 28 0.0000 0.087238 2.3739 + 29 0.0000 0.101547 2.7632 + 30 0.0000 0.128504 3.4968 + 31 0.0000 0.146640 3.9903 + 32 0.0000 0.149029 4.0553 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.013903 + 1 C : -0.010558 + 2 C : -0.000826 + 3 C : 0.002966 + 4 C : 0.002248 + 5 C : -0.029227 + 6 H : 0.020067 + 7 H : 0.024690 + 8 H : -0.005851 + 9 H : -0.009583 + 10 H : -0.013420 + 11 H : -0.005317 + 12 H : 0.021748 + 13 H : 0.016964 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.111168 s : 3.111168 + pz : 0.970040 p : 2.878789 + px : 0.971521 + py : 0.937228 + dz2 : 0.001668 d : 0.023946 + dxz : 0.005670 + dyz : 0.002485 + dx2y2 : 0.006935 + dxy : 0.007188 + + 1 C s : 3.147958 s : 3.147958 + pz : 0.945585 p : 2.828407 + px : 0.963162 + py : 0.919660 + dz2 : 0.002917 d : 0.034192 + dxz : 0.008591 + dyz : 0.003726 + dx2y2 : 0.009461 + dxy : 0.009498 + + 2 C s : 3.159105 s : 3.159105 + pz : 0.951952 p : 2.807722 + px : 0.934984 + py : 0.920786 + dz2 : 0.002863 d : 0.033998 + dxz : 0.008633 + dyz : 0.003594 + dx2y2 : 0.009553 + dxy : 0.009356 + + 3 C s : 3.165262 s : 3.165262 + pz : 0.945798 p : 2.798126 + px : 0.943679 + py : 0.908649 + dz2 : 0.002860 d : 0.033646 + dxz : 0.008495 + dyz : 0.003674 + dx2y2 : 0.009232 + dxy : 0.009385 + + 4 C s : 3.141856 s : 3.141856 + pz : 0.943530 p : 2.821140 + px : 0.963002 + py : 0.914608 + dz2 : 0.002924 d : 0.034755 + dxz : 0.008904 + dyz : 0.003679 + dx2y2 : 0.009395 + dxy : 0.009854 + + 5 C s : 3.108848 s : 3.108848 + pz : 0.977539 p : 2.895669 + px : 0.966100 + py : 0.952030 + dz2 : 0.001644 d : 0.024709 + dxz : 0.005989 + dyz : 0.002398 + dx2y2 : 0.007160 + dxy : 0.007519 + + 6 H s : 0.955582 s : 0.955582 + pz : 0.008274 p : 0.024350 + px : 0.004724 + py : 0.011352 + + 7 H s : 0.951056 s : 0.951056 + pz : 0.006365 p : 0.024253 + px : 0.010768 + py : 0.007120 + + 8 H s : 0.982634 s : 0.982634 + pz : 0.007939 p : 0.023218 + px : 0.004032 + py : 0.011247 + + 9 H s : 0.986632 s : 0.986632 + pz : 0.007830 p : 0.022951 + px : 0.004073 + py : 0.011047 + + 10 H s : 0.989823 s : 0.989823 + pz : 0.008031 p : 0.023598 + px : 0.004313 + py : 0.011254 + + 11 H s : 0.981837 s : 0.981837 + pz : 0.007954 p : 0.023479 + px : 0.004290 + py : 0.011235 + + 12 H s : 0.954026 s : 0.954026 + pz : 0.006231 p : 0.024226 + px : 0.010960 + py : 0.007034 + + 13 H s : 0.958656 s : 0.958656 + pz : 0.008111 p : 0.024380 + px : 0.005101 + py : 0.011168 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.048913 + 1 C : -0.030061 + 2 C : -0.031808 + 3 C : -0.025139 + 4 C : -0.028475 + 5 C : -0.049446 + 6 H : 0.025038 + 7 H : 0.026358 + 8 H : 0.028924 + 9 H : 0.029954 + 10 H : 0.027926 + 11 H : 0.029991 + 12 H : 0.023327 + 13 H : 0.022323 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.885374 s : 2.885374 + pz : 1.000850 p : 3.096733 + px : 1.071155 + py : 1.024727 + dz2 : 0.004842 d : 0.066806 + dxz : 0.013987 + dyz : 0.007303 + dx2y2 : 0.020687 + dxy : 0.019987 + + 1 C s : 2.867908 s : 2.867908 + pz : 0.981411 p : 3.069853 + px : 1.072229 + py : 1.016213 + dz2 : 0.007345 d : 0.092300 + dxz : 0.021543 + dyz : 0.009704 + dx2y2 : 0.026799 + dxy : 0.026909 + + 2 C s : 2.865962 s : 2.865962 + pz : 0.989024 p : 3.073333 + px : 1.066976 + py : 1.017333 + dz2 : 0.007463 d : 0.092513 + dxz : 0.021188 + dyz : 0.009541 + dx2y2 : 0.028038 + dxy : 0.026283 + + 3 C s : 2.864652 s : 2.864652 + pz : 0.988547 p : 3.069299 + px : 1.063536 + py : 1.017216 + dz2 : 0.007297 d : 0.091187 + dxz : 0.021008 + dyz : 0.009657 + dx2y2 : 0.026557 + dxy : 0.026669 + + 4 C s : 2.865043 s : 2.865043 + pz : 0.980357 p : 3.069707 + px : 1.075880 + py : 1.013471 + dz2 : 0.007386 d : 0.093724 + dxz : 0.022255 + dyz : 0.009542 + dx2y2 : 0.026617 + dxy : 0.027925 + + 5 C s : 2.879007 s : 2.879007 + pz : 1.002444 p : 3.100722 + px : 1.070526 + py : 1.027751 + dz2 : 0.004965 d : 0.069717 + dxz : 0.014958 + dyz : 0.007121 + dx2y2 : 0.021658 + dxy : 0.021015 + + 6 H s : 0.904103 s : 0.904103 + pz : 0.024843 p : 0.070860 + px : 0.011895 + py : 0.034121 + + 7 H s : 0.902817 s : 0.902817 + pz : 0.019089 p : 0.070825 + px : 0.030364 + py : 0.021372 + + 8 H s : 0.903040 s : 0.903040 + pz : 0.023014 p : 0.068036 + px : 0.012157 + py : 0.032864 + + 9 H s : 0.903471 s : 0.903471 + pz : 0.022940 p : 0.066576 + px : 0.011071 + py : 0.032565 + + 10 H s : 0.902628 s : 0.902628 + pz : 0.023739 p : 0.069446 + px : 0.012324 + py : 0.033383 + + 11 H s : 0.901643 s : 0.901643 + pz : 0.023055 p : 0.068366 + px : 0.012454 + py : 0.032856 + + 12 H s : 0.906509 s : 0.906509 + pz : 0.018505 p : 0.070164 + px : 0.031131 + py : 0.020527 + + 13 H s : 0.907482 s : 0.907482 + pz : 0.024391 p : 0.070196 + px : 0.012364 + py : 0.033441 + + + + ***************************** + * 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 6.0139 6.0000 -0.0139 3.9117 3.9117 -0.0000 + 1 C 6.0106 6.0000 -0.0106 4.0094 4.0094 0.0000 + 2 C 6.0008 6.0000 -0.0008 3.8970 3.8970 0.0000 + 3 C 5.9970 6.0000 0.0030 3.8852 3.8852 -0.0000 + 4 C 5.9978 6.0000 0.0022 4.0126 4.0126 -0.0000 + 5 C 6.0292 6.0000 -0.0292 3.9207 3.9207 -0.0000 + 6 H 0.9799 1.0000 0.0201 0.9836 0.9836 0.0000 + 7 H 0.9753 1.0000 0.0247 0.9742 0.9742 0.0000 + 8 H 1.0059 1.0000 -0.0059 0.9850 0.9850 0.0000 + 9 H 1.0096 1.0000 -0.0096 0.9943 0.9943 0.0000 + 10 H 1.0134 1.0000 -0.0134 0.9953 0.9953 0.0000 + 11 H 1.0053 1.0000 -0.0053 0.9863 0.9863 0.0000 + 12 H 0.9783 1.0000 0.0217 0.9734 0.9734 0.0000 + 13 H 0.9830 1.0000 0.0170 0.9824 0.9824 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8714 B( 0-C , 3-C ) : 0.1163 B( 0-C , 6-H ) : 0.9447 +B( 0-C , 7-H ) : 0.9398 B( 1-C , 2-C ) : 1.1231 B( 1-C , 8-H ) : 0.9668 +B( 2-C , 3-C ) : 1.6983 B( 2-C , 5-C ) : 0.1094 B( 2-C , 9-H ) : 0.9623 +B( 3-C , 4-C ) : 1.1043 B( 3-C , 10-H ) : 0.9733 B( 4-C , 5-C ) : 1.8807 +B( 4-C , 11-H ) : 0.9694 B( 5-C , 12-H ) : 0.9444 B( 5-C , 13-H ) : 0.9455 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.232 sec +Sum of individual times .... 1.169 sec ( 94.9%) + +SCF preparation .... 0.411 sec ( 33.3%) +Fock matrix formation .... 0.665 sec ( 54.0%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.168 sec ( 25.3% of F) + XC integration .... 0.504 sec ( 75.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.133 sec ( 26.3% of XC) + Density eval. .... 0.061 sec ( 12.2% of XC) + XC-Functional eval. .... 0.030 sec ( 5.9% of XC) + XC-Potential eval. .... 0.083 sec ( 16.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.011 sec ( 0.9%) +Total Energy calculation .... 0.007 sec ( 0.6%) +Population analysis .... 0.005 sec ( 0.4%) +Orbital Transformation .... 0.006 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.036 sec ( 2.9%) +SOSCF solution .... 0.028 sec ( 2.2%) +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.009982910 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.908511233932 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000305000 -0.000005657 -0.000001321 + 2 C : 0.000223453 0.000081603 -0.000060819 + 3 C : 0.000121719 -0.000027430 0.000017048 + 4 C : -0.000125468 0.000036299 -0.000023170 + 5 C : -0.000216471 -0.000082511 0.000061336 + 6 C : -0.000307133 -0.000001712 0.000006496 + 7 H : 0.000071584 -0.000005139 0.000002350 + 8 H : 0.000058343 0.000006265 -0.000005382 + 9 H : 0.000054886 0.000030532 -0.000022260 + 10 H : 0.000025517 -0.000024416 0.000016603 + 11 H : -0.000027029 0.000028376 -0.000019340 + 12 H : -0.000055222 -0.000031476 0.000022926 + 13 H : -0.000059307 -0.000008467 0.000006934 + 14 H : -0.000069871 0.000003733 -0.000001400 + +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 ... 0.0006068041 +RMS gradient ... 0.0000936319 +MAX gradient ... 0.0003071332 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007273940 -0.004453115 0.003227654 + 2 C : 0.014494936 0.013059750 -0.009352173 + 3 C : -0.032406055 -0.001581020 0.001661698 + 4 C : 0.032065752 0.015518397 -0.011376281 + 5 C : -0.028354179 -0.014138520 0.010346022 + 6 C : 0.034492431 -0.005854238 0.003487280 + 7 H : -0.009189293 0.009553610 -0.006506526 + 8 H : -0.014229738 -0.000642808 0.000693893 + 9 H : 0.003749121 -0.011020606 0.007614901 + 10 H : -0.006252900 0.003629891 -0.002420590 + 11 H : 0.006638999 -0.011703176 0.008047168 + 12 H : -0.006304841 0.011665804 -0.008027573 + 13 H : 0.009405462 0.007523644 -0.005413440 + 14 H : 0.003164245 -0.011557614 0.008017966 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000466265 0.0000394990 0.0000589148 + +Norm of the Cartesian gradient ... 0.0830277041 +RMS gradient ... 0.0128114529 +MAX gradient ... 0.0344924314 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.278 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 5.0%) +RI-J Coulomb gradient .... 0.073 sec ( 26.3%) +XC gradient .... 0.148 sec ( 53.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.908511234 Eh +Current gradient norm .... 0.083027704 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 .... 0.986853423 +Lowest eigenvalues of augmented Hessian: + -0.014211719 0.015739652 0.017167773 0.030052355 0.030627442 +Length of the computed step .... 0.163770854 +The final length of the internal step .... 0.163770854 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0229325065 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0658099965 RMS(Int)= 1.5240575959 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0129969040 0.0001000000 NO + MAX gradient 0.0513977792 0.0003000000 NO + RMS step 0.0229325065 0.0020000000 NO + MAX step 0.0635244548 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0336 Max(Angles) 2.14 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3334 -0.030263 0.0204 1.3539 + 2. B(C 2,C 1) 1.4496 -0.005403 0.0055 1.4551 + 3. B(C 3,C 2) 1.3245 -0.051398 0.0336 1.3581 + 4. B(C 4,C 3) 1.4613 -0.000078 0.0001 1.4614 + 5. B(C 5,C 4) 1.3166 -0.048149 0.0306 1.3472 + 6. B(H 6,C 0) 1.0829 -0.012287 0.0169 1.0999 + 7. B(H 7,C 0) 1.0827 -0.011790 0.0162 1.0990 + 8. B(H 8,C 1) 1.0835 -0.013779 0.0190 1.1025 + 9. B(H 9,C 2) 1.0968 -0.005089 0.0074 1.1042 + 10. B(H 10,C 3) 1.0813 -0.015105 0.0207 1.1020 + 11. B(H 11,C 4) 1.0813 -0.015043 0.0206 1.1019 + 12. B(H 12,C 5) 1.0824 -0.013040 0.0179 1.1003 + 13. B(H 13,C 5) 1.0821 -0.014398 0.0198 1.1019 + 14. A(H 6,C 0,H 7) 123.15 0.011058 -1.91 121.24 + 15. A(C 1,C 0,H 6) 117.80 -0.005699 0.98 118.78 + 16. A(C 1,C 0,H 7) 119.06 -0.005359 0.93 119.99 + 17. A(C 2,C 1,H 8) 118.61 0.008818 -1.27 117.34 + 18. A(C 0,C 1,H 8) 120.73 0.004910 -0.60 120.14 + 19. A(C 0,C 1,C 2) 120.66 -0.013728 1.87 122.53 + 20. A(C 3,C 2,H 9) 117.13 -0.002889 0.52 117.65 + 21. A(C 1,C 2,H 9) 119.38 0.008879 -1.35 118.03 + 22. A(C 1,C 2,C 3) 123.49 -0.005990 0.83 124.32 + 23. A(C 2,C 3,C 4) 120.39 -0.014651 2.01 122.39 + 24. A(C 4,C 3,H 10) 119.94 0.011617 -1.71 118.23 + 25. A(C 2,C 3,H 10) 119.67 0.003035 -0.30 119.37 + 26. A(C 5,C 4,H 11) 120.49 0.004021 -0.43 120.06 + 27. A(C 3,C 4,H 11) 119.43 0.011671 -1.71 117.73 + 28. A(C 3,C 4,C 5) 120.07 -0.015692 2.14 122.21 + 29. A(H 12,C 5,H 13) 115.76 -0.000917 0.16 115.91 + 30. A(C 4,C 5,H 13) 120.20 -0.002435 0.35 120.55 + 31. A(C 4,C 5,H 12) 124.05 0.003352 -0.51 123.54 + 32. D(H 8,C 1,C 0,H 7) -0.00 0.000003 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 7) 180.00 -0.000003 0.00 180.00 + 34. D(C 2,C 1,C 0,H 6) -0.00 -0.000003 0.00 0.00 + 35. D(H 8,C 1,C 0,H 6) 180.00 0.000003 -0.00 180.00 + 36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.00 0.01 + 37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.00 -0.00 + 38. D(C 3,C 2,C 1,C 0) -180.00 0.000003 -0.00 -180.00 + 39. D(H 9,C 2,C 1,H 8) -180.00 -0.000004 0.01 -179.99 + 40. D(H 10,C 3,C 2,H 9) -180.00 -0.000001 0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) 0.00 -0.000003 0.00 0.00 + 42. D(C 4,C 3,C 2,H 9) 0.00 -0.000005 0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -180.00 -0.000006 0.01 -179.99 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.00 -0.000006 0.01 0.01 + 46. D(C 5,C 4,C 3,C 2) -180.00 -0.000002 0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -180.00 -0.000004 0.01 -179.99 + 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000007 0.01 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000004 0.00 0.00 + 50. D(H 12,C 5,C 4,H 11) 0.00 -0.000001 0.00 0.00 + 51. D(H 12,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.947 %) +Internal coordinates : 0.000 s ( 0.901 %) +B/P matrices and projection : 0.001 s (11.850 %) +Hessian update/contruction : 0.000 s ( 3.326 %) +Making the step : 0.000 s ( 7.923 %) +Converting the step to Cartesian: 0.000 s ( 0.901 %) +Storing new data : 0.000 s ( 0.485 %) +Checking convergence : 0.000 s ( 0.485 %) +Final printing : 0.003 s (73.135 %) +Total time : 0.004 s + +Time for energy+gradient : 4.163 s +Time for complete geometry iter : 4.787 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.075392 0.102270 -0.329399 + C 1.815308 0.518175 -0.597960 + C 0.638789 -0.174269 -0.094347 + C -0.640122 0.210466 -0.340776 + C -1.792183 -0.517278 0.187241 + C -3.059368 -0.132386 -0.059636 + H 3.215899 -0.793408 0.293280 + H 3.934425 0.657313 -0.731562 + H 1.648552 1.413262 -1.219678 + H 0.792590 -1.072136 0.529687 + H -0.826370 1.102615 -0.960273 + H -1.596373 -1.407973 0.805705 + H -3.942217 -0.663577 0.326471 + H -3.264322 0.756926 -0.677118 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.811649 0.193262 -0.622474 + 1 C 6.0000 0 12.011 3.430435 0.979209 -1.129981 + 2 C 6.0000 0 12.011 1.207137 -0.329321 -0.178289 + 3 C 6.0000 0 12.011 -1.209655 0.397723 -0.643974 + 4 C 6.0000 0 12.011 -3.386736 -0.977514 0.353835 + 5 C 6.0000 0 12.011 -5.781368 -0.250173 -0.112696 + 6 H 1.0000 0 1.008 6.077169 -1.499323 0.554218 + 7 H 1.0000 0 1.008 7.434985 1.242141 -1.382452 + 8 H 1.0000 0 1.008 3.115312 2.670678 -2.304858 + 9 H 1.0000 0 1.008 1.497778 -2.026043 1.000964 + 10 H 1.0000 0 1.008 -1.561613 2.083641 -1.814654 + 11 H 1.0000 0 1.008 -3.016709 -2.660684 1.522563 + 12 H 1.0000 0 1.008 -7.449711 -1.253978 0.616940 + 13 H 1.0000 0 1.008 -6.168675 1.430383 -1.279568 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.353852024973 0.00000000 0.00000000 + C 2 1 0 1.455095080762 122.52755387 0.00000000 + C 3 2 1 1.358073259800 124.31935771 179.99789418 + C 4 3 2 1.461389407400 122.39436958 180.00722095 + C 5 4 3 1.347162757766 122.21124936 180.00554736 + H 1 2 3 1.099867638642 118.77523506 0.00000000 + H 1 2 3 1.098974056483 119.98570849 180.00340112 + H 2 1 3 1.102506695621 120.13534578 179.99182130 + H 3 2 1 1.104190571857 118.03005621 0.00000000 + H 4 3 2 1.101996280976 119.37432778 0.00000000 + H 5 4 3 1.101897129822 117.72560264 0.00000000 + H 6 5 4 1.100302368810 123.53858664 179.99871545 + H 6 5 4 1.101892008351 120.54670162 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.558409553054 0.00000000 0.00000000 + C 2 1 0 2.749731201457 122.52755387 0.00000000 + C 3 2 1 2.566386530824 124.31935771 179.99789418 + C 4 3 2 2.761625754999 122.39436958 180.00722095 + C 5 4 3 2.545768669996 122.21124936 180.00554736 + H 1 2 3 2.078448620596 118.77523506 0.00000000 + H 1 2 3 2.076759995037 119.98570849 180.00340112 + H 2 1 3 2.083435715537 120.13534578 179.99182130 + H 3 2 1 2.086617780468 118.03005621 0.00000000 + H 4 3 2 2.082471171645 119.37432778 0.00000000 + H 5 4 3 2.082283803118 117.72560264 0.00000000 + H 6 5 4 2.079270141556 123.53858664 179.99871545 + H 6 5 4 2.082274124940 120.54670162 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1684 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4512 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 629 shell pairs + la=1 lb=1: 191 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.58 + MB left = 4090.42 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.985036399712 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.230e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62279 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +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: 16.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9055639349559215 0.00e+00 1.76e-03 1.25e-02 9.40e-03 0.700 0.0 + 2 -232.9060798787722320 -5.16e-04 1.50e-03 1.04e-02 6.86e-03 0.700 0.0 + ***Turning on AO-DIIS*** + 3 -232.9064338440711595 -3.54e-04 1.10e-03 7.78e-03 4.93e-03 0.700 0.0 + 4 -232.9066730488808616 -2.39e-04 2.62e-03 1.85e-02 3.49e-03 0.000 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -232.9072209025360394 -5.48e-04 9.42e-05 6.01e-04 4.75e-04 0.0 + *** Restarting incremental Fock matrix formation *** + 6 -232.9072226862824664 -1.78e-06 5.86e-05 3.38e-04 9.01e-05 0.0 + 7 -232.9072227666276831 -8.03e-08 3.44e-05 1.71e-04 7.68e-05 0.0 + 8 -232.9072229018524354 -1.35e-07 3.38e-05 2.44e-04 8.95e-05 0.0 + 9 -232.9072228154975051 8.64e-08 2.32e-05 1.43e-04 9.71e-05 0.0 + 10 -232.9072229613054219 -1.46e-07 6.78e-06 4.50e-05 1.29e-05 0.0 + 11 -232.9072229564923759 4.81e-09 4.16e-06 3.43e-05 2.26e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90722296029298 Eh -6337.72774 eV + +Components: +Nuclear Repulsion : 192.98503639971165 Eh 5251.38982 eV +Electronic Energy : -425.89225936000463 Eh -11589.11756 eV +One Electron Energy: -694.07488779548908 Eh -18886.73788 eV +Two Electron Energy: 268.18262843548445 Eh 7297.62032 eV + +Virial components: +Potential Energy : -463.07158207650969 Eh -12600.81836 eV +Kinetic Energy : 230.16435911621673 Eh 6263.09062 eV +Virial Ratio : 2.01191697904319 + +DFT components: +N(Alpha) : 22.000005836899 electrons +N(Beta) : 22.000005836899 electrons +N(Total) : 44.000011673798 electrons +E(X) : -33.611925141147 Eh +E(C) : -1.418268302035 Eh +E(XC) : -35.030193443183 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8130e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4345e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1553e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.7533e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2574e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4819e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.009822600 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.917045560384 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000297912 -0.000003771 -0.000002511 + 2 C : 0.000217137 0.000078130 -0.000058288 + 3 C : 0.000115305 -0.000028525 0.000017907 + 4 C : -0.000117545 0.000033959 -0.000021677 + 5 C : -0.000212028 -0.000078997 0.000058819 + 6 C : -0.000299693 -0.000000750 0.000005698 + 7 H : 0.000070080 -0.000005947 0.000002939 + 8 H : 0.000057569 0.000006505 -0.000005533 + 9 H : 0.000053570 0.000030768 -0.000022399 + 10 H : 0.000024990 -0.000025889 0.000017633 + 11 H : -0.000026160 0.000028566 -0.000019489 + 12 H : -0.000053380 -0.000031516 0.000022928 + 13 H : -0.000058285 -0.000007775 0.000006435 + 14 H : -0.000069471 0.000005241 -0.000002461 + +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 ... 0.0005904836 +RMS gradient ... 0.0000911136 +MAX gradient ... 0.0002996933 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003621369 -0.004417359 0.003018701 + 2 C : 0.003874346 0.007273522 -0.005138064 + 3 C : -0.006581333 -0.004998942 0.003600914 + 4 C : 0.007713799 0.009148045 -0.006517173 + 5 C : -0.007364172 -0.008553684 0.006095463 + 6 C : 0.010376608 -0.001920413 0.001162046 + 7 H : -0.005358559 0.000327438 -0.000133378 + 8 H : -0.003346503 0.002965648 -0.002011597 + 9 H : 0.000705157 -0.000947447 0.000640410 + 10 H : -0.002642577 0.000262574 -0.000130981 + 11 H : 0.001747382 -0.001071151 0.000710108 + 12 H : -0.001494250 0.000986007 -0.000655673 + 13 H : -0.001188075 0.001575011 -0.001080183 + 14 H : -0.000063193 -0.000629249 0.000439405 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000614319 0.0000627823 0.0001158048 + +Norm of the Cartesian gradient ... 0.0274953963 +RMS gradient ... 0.0042426318 +MAX gradient ... 0.0103766084 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.260 sec + +Densities .... 0.002 sec ( 0.7%) +One electron gradient .... 0.009 sec ( 3.3%) +RI-J Coulomb gradient .... 0.069 sec ( 26.6%) +XC gradient .... 0.147 sec ( 56.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.917045560 Eh +Current gradient norm .... 0.027495396 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 .... 0.997314534 +Lowest eigenvalues of augmented Hessian: + -0.001660070 0.015739652 0.017167773 0.030052354 0.030627441 +Length of the computed step .... 0.073434632 +The final length of the internal step .... 0.073434632 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0102829052 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0271418067 RMS(Int)= 0.8798787343 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000834511 +Previously predicted energy change .... -0.007296445 +Actually observed energy change .... -0.008534326 +Ratio of predicted to observed change .... 1.169655404 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0085343265 0.0000050000 NO + RMS gradient 0.0032961122 0.0001000000 NO + MAX gradient 0.0093166714 0.0003000000 NO + RMS step 0.0102829052 0.0020000000 NO + MAX step 0.0295508064 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0096 Max(Angles) 1.69 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3539 -0.004210 0.0047 1.3586 + 2. B(C 2,C 1) 1.4551 0.003318 -0.0042 1.4509 + 3. B(C 3,C 2) 1.3581 -0.009317 0.0096 1.3677 + 4. B(C 4,C 3) 1.4614 0.006193 -0.0087 1.4527 + 5. B(C 5,C 4) 1.3472 -0.008955 0.0089 1.3561 + 6. B(H 6,C 0) 1.0999 -0.001025 0.0026 1.1025 + 7. B(H 7,C 0) 1.0990 -0.000383 0.0014 1.1004 + 8. B(H 8,C 1) 1.1025 -0.001238 0.0031 1.1056 + 9. B(H 9,C 2) 1.1042 -0.000655 0.0016 1.1058 + 10. B(H 10,C 3) 1.1020 -0.001561 0.0037 1.1057 + 11. B(H 11,C 4) 1.1019 -0.001432 0.0035 1.1054 + 12. B(H 12,C 5) 1.1003 -0.000187 0.0011 1.1014 + 13. B(H 13,C 5) 1.1019 -0.000740 0.0022 1.1041 + 14. A(H 6,C 0,H 7) 121.24 0.007035 -1.69 119.55 + 15. A(C 1,C 0,H 6) 118.78 -0.003923 0.93 119.70 + 16. A(C 1,C 0,H 7) 119.99 -0.003112 0.76 120.75 + 17. A(C 2,C 1,H 8) 117.34 0.003719 -0.76 116.58 + 18. A(C 0,C 1,H 8) 120.14 0.002625 -0.46 119.67 + 19. A(C 0,C 1,C 2) 122.53 -0.006344 1.22 123.75 + 20. A(C 3,C 2,H 9) 117.65 -0.001977 0.45 118.10 + 21. A(C 1,C 2,H 9) 118.03 0.003401 -0.75 117.28 + 22. A(C 1,C 2,C 3) 124.32 -0.001424 0.30 124.62 + 23. A(C 2,C 3,C 4) 122.39 -0.006270 1.22 123.62 + 24. A(C 4,C 3,H 10) 118.23 0.004703 -0.99 117.24 + 25. A(C 2,C 3,H 10) 119.37 0.001566 -0.23 119.14 + 26. A(C 5,C 4,H 11) 120.06 0.002295 -0.37 119.69 + 27. A(C 3,C 4,H 11) 117.73 0.004921 -1.02 116.70 + 28. A(C 3,C 4,C 5) 122.21 -0.007216 1.39 123.60 + 29. A(H 12,C 5,H 13) 115.91 -0.001697 0.39 116.31 + 30. A(C 4,C 5,H 13) 120.55 -0.001272 0.24 120.78 + 31. A(C 4,C 5,H 12) 123.54 0.002969 -0.63 122.91 + 32. D(H 8,C 1,C 0,H 7) -0.00 0.000002 -0.00 -0.01 + 33. D(C 2,C 1,C 0,H 7) -180.00 0.000000 -0.00 -180.00 + 34. D(C 2,C 1,C 0,H 6) 0.00 0.000000 -0.00 0.00 + 35. D(H 8,C 1,C 0,H 6) 180.00 0.000002 -0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) 0.01 -0.000001 0.00 0.01 + 37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00 + 38. D(C 3,C 2,C 1,C 0) 180.00 0.000001 -0.00 180.00 + 39. D(H 9,C 2,C 1,H 8) -179.99 -0.000000 -0.00 -179.99 + 40. D(H 10,C 3,C 2,H 9) -180.00 -0.000000 0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) 0.00 0.000000 -0.00 0.00 + 42. D(C 4,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99 + 44. D(H 11,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.01 -0.000002 0.01 0.02 + 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000001 0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -179.99 -0.000002 0.00 -179.99 + 48. D(H 13,C 5,C 4,H 11) -179.99 -0.000003 0.00 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000002 0.00 0.01 + 50. D(H 12,C 5,C 4,H 11) 0.00 -0.000002 0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.260 %) +Internal coordinates : 0.000 s ( 0.260 %) +B/P matrices and projection : 0.001 s (25.390 %) +Hessian update/contruction : 0.000 s ( 2.662 %) +Making the step : 0.000 s ( 4.134 %) +Converting the step to Cartesian: 0.000 s ( 0.541 %) +Storing new data : 0.000 s ( 0.346 %) +Checking convergence : 0.000 s ( 0.390 %) +Final printing : 0.003 s (66.017 %) +Total time : 0.005 s + +Time for energy+gradient : 3.625 s +Time for complete geometry iter : 4.242 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.093587 0.107104 -0.333086 + C 1.819961 0.504860 -0.588765 + C 0.644757 -0.183225 -0.088230 + C -0.644502 0.201231 -0.334249 + C -1.806022 -0.504576 0.178647 + C -3.084255 -0.123218 -0.065615 + H 3.272702 -0.786405 0.287422 + H 3.949910 0.666793 -0.738444 + H 1.640949 1.401057 -1.210984 + H 0.810495 -1.081099 0.535530 + H -0.830045 1.096619 -0.955953 + H -1.610290 -1.398186 0.799184 + H -3.956819 -0.667151 0.329266 + H -3.300429 0.766195 -0.683089 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.846032 0.202397 -0.629441 + 1 C 6.0000 0 12.011 3.439229 0.954047 -1.112605 + 2 C 6.0000 0 12.011 1.218414 -0.346244 -0.166730 + 3 C 6.0000 0 12.011 -1.217933 0.380271 -0.631639 + 4 C 6.0000 0 12.011 -3.412887 -0.953510 0.337593 + 5 C 6.0000 0 12.011 -5.828398 -0.232849 -0.123994 + 6 H 1.0000 0 1.008 6.184511 -1.486090 0.543148 + 7 H 1.0000 0 1.008 7.464248 1.260056 -1.395458 + 8 H 1.0000 0 1.008 3.100944 2.647614 -2.288428 + 9 H 1.0000 0 1.008 1.531614 -2.042981 1.012005 + 10 H 1.0000 0 1.008 -1.568557 2.072310 -1.806490 + 11 H 1.0000 0 1.008 -3.043008 -2.642189 1.510239 + 12 H 1.0000 0 1.008 -7.477304 -1.260732 0.622223 + 13 H 1.0000 0 1.008 -6.236907 1.447900 -1.290851 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358567070039 0.00000000 0.00000000 + C 2 1 0 1.450896858594 123.74989459 0.00000000 + C 3 2 1 1.367669881020 124.62332533 179.99555864 + C 4 3 2 1.452705197422 123.61651514 180.00887981 + C 5 4 3 1.356088879562 123.60236725 180.00886480 + H 1 2 3 1.102483382721 119.70345337 0.00000000 + H 1 2 3 1.100389194064 120.75062666 180.00305822 + H 2 1 3 1.105608667192 119.67148825 179.98843796 + H 3 2 1 1.105768509258 117.27644234 0.00000000 + H 4 3 2 1.105741119966 119.13991167 0.00000000 + H 5 4 3 1.105403523585 116.70449844 0.00000000 + H 6 5 4 1.101435466545 122.90654755 180.00025653 + H 6 5 4 1.104111723110 120.78493829 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.567319696937 0.00000000 0.00000000 + C 2 1 0 2.741797711308 123.74989459 0.00000000 + C 3 2 1 2.584521516740 124.62332533 179.99555864 + C 4 3 2 2.745214976451 123.61651514 180.00887981 + C 5 4 3 2.562636595628 123.60236725 180.00886480 + H 1 2 3 2.083391660541 119.70345337 0.00000000 + H 1 2 3 2.079434217507 120.75062666 180.00305822 + H 2 1 3 2.089297592282 119.67148825 179.98843796 + H 3 2 1 2.089599650012 117.27644234 0.00000000 + H 4 3 2 2.089547891751 119.13991167 0.00000000 + H 5 4 3 2.088909927048 116.70449844 0.00000000 + H 6 5 4 2.081411385958 122.90654755 180.00025653 + H 6 5 4 2.086468777929 120.78493829 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1681 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4514 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 628 shell pairs + la=1 lb=1: 189 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.57 + MB left = 4090.43 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.318403102301 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.257e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62279 +Total number of batches ... 981 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +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: 16.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9079594057896259 0.00e+00 5.39e-04 2.39e-03 6.42e-03 0.700 0.2 + 2 -232.9080660981114477 -1.07e-04 4.83e-04 2.13e-03 4.91e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -232.9081453089893046 -7.92e-05 3.67e-04 1.59e-03 3.53e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -232.9082005313195793 -5.52e-05 8.85e-04 3.78e-03 2.50e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -232.9083290107747359 -1.28e-04 5.52e-05 2.20e-04 1.06e-04 0.1 + 6 -232.9083291762722467 -1.65e-07 2.70e-05 1.91e-04 6.47e-05 0.1 + 7 -232.9083292436242516 -6.74e-08 2.45e-05 1.54e-04 5.45e-05 0.1 + 8 -232.9083292165102819 2.71e-08 1.76e-05 1.02e-04 7.00e-05 0.1 + 9 -232.9083292794925057 -6.30e-08 1.06e-05 7.26e-05 1.81e-05 0.0 + 10 -232.9083292717758980 7.72e-09 7.55e-06 4.80e-05 3.34e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90832928511989 Eh -6337.75785 eV + +Components: +Nuclear Repulsion : 192.31840310230078 Eh 5233.24980 eV +Electronic Energy : -425.22673238742067 Eh -11571.00765 eV +One Electron Energy: -692.73774130435277 Eh -18850.35227 eV +Two Electron Energy: 267.51100891693210 Eh 7279.34463 eV + +Virial components: +Potential Energy : -463.00131722699922 Eh -12598.90636 eV +Kinetic Energy : 230.09298794187933 Eh 6261.14851 eV +Virial Ratio : 2.01223566771166 + +DFT components: +N(Alpha) : 22.000009047219 electrons +N(Beta) : 22.000009047219 electrons +N(Total) : 44.000018094437 electrons +E(X) : -33.596141738430 Eh +E(C) : -1.417228260492 Eh +E(XC) : -35.013369998922 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7166e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8033e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.5464e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4963e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.3424e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.4429e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.009778915 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.918108200565 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000296447 -0.000002097 -0.000003652 + 2 C : 0.000215315 0.000076365 -0.000057026 + 3 C : 0.000112233 -0.000029598 0.000018703 + 4 C : -0.000113613 0.000032226 -0.000020533 + 5 C : -0.000212160 -0.000076792 0.000057288 + 6 C : -0.000297413 -0.000000103 0.000005205 + 7 H : 0.000069546 -0.000006088 0.000003048 + 8 H : 0.000057394 0.000006782 -0.000005723 + 9 H : 0.000053337 0.000030273 -0.000022050 + 10 H : 0.000025111 -0.000026555 0.000018091 + 11 H : -0.000025922 0.000027870 -0.000019005 + 12 H : -0.000053078 -0.000030645 0.000022318 + 13 H : -0.000057874 -0.000007442 0.000006195 + 14 H : -0.000069321 0.000005804 -0.000002859 + +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 ... 0.0005854282 +RMS gradient ... 0.0000903335 +MAX gradient ... 0.0002974134 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005614250 -0.002728690 0.001810007 + 2 C : -0.000219519 0.003179595 -0.002217680 + 3 C : 0.000815184 -0.002778757 0.001923295 + 4 C : -0.000301476 0.003821798 -0.002663590 + 5 C : -0.000034414 -0.003543645 0.002476279 + 6 C : 0.001509856 -0.000670529 0.000443889 + 7 H : -0.002937373 -0.000660703 0.000514839 + 8 H : -0.001272288 0.001944235 -0.001335636 + 9 H : -0.000253437 0.000283415 -0.000198971 + 10 H : -0.000846742 -0.000154235 0.000129348 + 11 H : -0.000006944 0.000254900 -0.000184409 + 12 H : 0.000099662 -0.000264884 0.000190210 + 13 H : -0.001664459 0.000754565 -0.000498139 + 14 H : -0.000502299 0.000562936 -0.000389443 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000742293 0.0000819334 0.0001414425 + +Norm of the Cartesian gradient ... 0.0116098951 +RMS gradient ... 0.0017914457 +MAX gradient ... 0.0056142497 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.422 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.4%) +RI-J Coulomb gradient .... 0.098 sec ( 23.3%) +XC gradient .... 0.269 sec ( 63.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.918108201 Eh +Current gradient norm .... 0.011609895 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 .... 0.999066990 +Lowest eigenvalues of augmented Hessian: + -0.000358676 0.015739653 0.017167771 0.030052360 0.030627442 +Length of the computed step .... 0.043227709 +The final length of the internal step .... 0.043227709 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0060530900 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0139243448 RMS(Int)= 0.0060526134 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000179673 +Previously predicted energy change .... -0.000834511 +Actually observed energy change .... -0.001062640 +Ratio of predicted to observed change .... 1.273368593 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010626402 0.0000050000 NO + RMS gradient 0.0012590254 0.0001000000 NO + MAX gradient 0.0039323597 0.0003000000 NO + RMS step 0.0060530900 0.0020000000 NO + MAX step 0.0222149416 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0054 Max(Angles) 1.27 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3586 0.001929 -0.0005 1.3581 + 2. B(C 2,C 1) 1.4509 0.002199 -0.0036 1.4473 + 3. B(C 3,C 2) 1.3677 0.001223 0.0013 1.3690 + 4. B(C 4,C 3) 1.4527 0.002789 -0.0054 1.4473 + 5. B(C 5,C 4) 1.3561 0.000884 0.0015 1.3575 + 6. B(H 6,C 0) 1.1025 0.000351 0.0002 1.1027 + 7. B(H 7,C 0) 1.1004 0.000489 -0.0002 1.1002 + 8. B(H 8,C 1) 1.1056 0.000381 0.0003 1.1059 + 9. B(H 9,C 2) 1.1058 0.000072 0.0003 1.1061 + 10. B(H 10,C 3) 1.1057 0.000312 0.0006 1.1063 + 11. B(H 11,C 4) 1.1054 0.000337 0.0005 1.1059 + 12. B(H 12,C 5) 1.1014 0.000766 -0.0007 1.1007 + 13. B(H 13,C 5) 1.1041 0.000772 -0.0006 1.1036 + 14. A(H 6,C 0,H 7) 119.55 0.003932 -1.27 118.27 + 15. A(C 1,C 0,H 6) 119.70 -0.002392 0.74 120.44 + 16. A(C 1,C 0,H 7) 120.75 -0.001540 0.53 121.28 + 17. A(C 2,C 1,H 8) 116.58 0.001010 -0.34 116.24 + 18. A(C 0,C 1,H 8) 119.67 0.001413 -0.36 119.32 + 19. A(C 0,C 1,C 2) 123.75 -0.002422 0.70 124.45 + 20. A(C 3,C 2,H 9) 118.10 -0.001033 0.30 118.40 + 21. A(C 1,C 2,H 9) 117.28 0.000782 -0.33 116.95 + 22. A(C 1,C 2,C 3) 124.62 0.000252 0.02 124.65 + 23. A(C 2,C 3,C 4) 123.62 -0.002194 0.66 124.28 + 24. A(C 4,C 3,H 10) 117.24 0.001146 -0.42 116.82 + 25. A(C 2,C 3,H 10) 119.14 0.001047 -0.24 118.90 + 26. A(C 5,C 4,H 11) 119.69 0.001434 -0.33 119.36 + 27. A(C 3,C 4,H 11) 116.70 0.001352 -0.47 116.24 + 28. A(C 3,C 4,C 5) 123.60 -0.002786 0.80 124.40 + 29. A(H 12,C 5,H 13) 116.31 -0.001452 0.42 116.73 + 30. A(C 4,C 5,H 13) 120.78 -0.000707 0.17 120.95 + 31. A(C 4,C 5,H 12) 122.91 0.002159 -0.59 122.32 + 32. D(H 8,C 1,C 0,H 7) -0.01 0.000000 -0.00 -0.01 + 33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00 + 34. D(C 2,C 1,C 0,H 6) 0.00 0.000002 -0.00 -0.00 + 35. D(H 8,C 1,C 0,H 6) 179.99 0.000001 -0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) 0.01 0.000000 -0.00 0.00 + 37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.01 + 38. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 -0.00 180.00 + 39. D(H 9,C 2,C 1,H 8) -179.99 0.000002 -0.01 -180.00 + 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) 0.00 0.000002 -0.00 -0.00 + 42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -179.99 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 0.00 0.02 + 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 0.00 -179.99 + 48. D(H 13,C 5,C 4,H 11) -179.99 -0.000000 0.00 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.01 -0.000000 0.00 0.01 + 50. D(H 12,C 5,C 4,H 11) 0.01 -0.000001 0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) -180.00 -0.000001 0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.687 %) +Internal coordinates : 0.000 s ( 0.610 %) +B/P matrices and projection : 0.002 s (70.584 %) +Hessian update/contruction : 0.000 s ( 6.715 %) +Making the step : 0.000 s (10.492 %) +Converting the step to Cartesian: 0.000 s ( 1.297 %) +Storing new data : 0.000 s ( 0.916 %) +Checking convergence : 0.000 s ( 1.145 %) +Final printing : 0.000 s ( 7.516 %) +Total time : 0.003 s + +Time for energy+gradient : 3.902 s +Time for complete geometry iter : 4.401 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.096987 0.110758 -0.335695 + C 1.818458 0.496301 -0.582766 + C 0.645638 -0.189478 -0.083849 + C -0.644772 0.195551 -0.330246 + C -1.812064 -0.496411 0.173038 + C -3.092688 -0.116997 -0.069825 + H 3.302735 -0.779241 0.282005 + H 3.951557 0.671911 -0.742121 + H 1.633533 1.391963 -1.204572 + H 0.816994 -1.086972 0.539492 + H -0.825706 1.092052 -0.952760 + H -1.620109 -1.390986 0.794271 + H -3.956175 -0.669543 0.330915 + H -3.314388 0.771092 -0.686253 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.852457 0.209302 -0.634372 + 1 C 6.0000 0 12.011 3.436388 0.937873 -1.101269 + 2 C 6.0000 0 12.011 1.220078 -0.358061 -0.158451 + 3 C 6.0000 0 12.011 -1.218443 0.369539 -0.624074 + 4 C 6.0000 0 12.011 -3.424305 -0.938081 0.326995 + 5 C 6.0000 0 12.011 -5.844333 -0.221093 -0.131950 + 6 H 1.0000 0 1.008 6.241264 -1.472552 0.532912 + 7 H 1.0000 0 1.008 7.467361 1.269728 -1.402405 + 8 H 1.0000 0 1.008 3.086930 2.630428 -2.276311 + 9 H 1.0000 0 1.008 1.543895 -2.054079 1.019492 + 10 H 1.0000 0 1.008 -1.560358 2.063680 -1.800455 + 11 H 1.0000 0 1.008 -3.061562 -2.628583 1.500955 + 12 H 1.0000 0 1.008 -7.476087 -1.265253 0.625338 + 13 H 1.0000 0 1.008 -6.263285 1.457153 -1.296830 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358058526452 0.00000000 0.00000000 + C 2 1 0 1.447314641818 124.44788338 0.00000000 + C 3 2 1 1.368983721360 124.64727353 179.99540725 + C 4 3 2 1.447300110078 124.27621135 180.00573730 + C 5 4 3 1.357547137718 124.40202749 180.00906917 + H 1 2 3 1.102716239168 120.44397342 0.00000000 + H 1 2 3 1.100166251747 121.28292875 180.00060242 + H 2 1 3 1.105915537735 119.31644868 179.99017030 + H 3 2 1 1.106079883913 116.94936335 0.00000000 + H 4 3 2 1.106333740797 118.90372121 0.00000000 + H 5 4 3 1.105912387602 116.23720980 0.00000000 + H 6 5 4 1.100685793573 122.31753103 180.00199696 + H 6 5 4 1.103556332046 120.95456477 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.566358688831 0.00000000 0.00000000 + C 2 1 0 2.735028302650 124.44788338 0.00000000 + C 3 2 1 2.587004315166 124.64727353 179.99540725 + C 4 3 2 2.735000841642 124.27621135 180.00573730 + C 5 4 3 2.565392304175 124.40202749 180.00906917 + H 1 2 3 2.083831695455 120.44397342 0.00000000 + H 1 2 3 2.079012917585 121.28292875 180.00060242 + H 2 1 3 2.089877493567 119.31644868 179.99017030 + H 3 2 1 2.090188062835 116.94936335 0.00000000 + H 4 3 2 2.090667782822 118.90372121 0.00000000 + H 5 4 3 2.089871540678 116.23720980 0.00000000 + H 6 5 4 2.079994709352 122.31753103 180.00199696 + H 6 5 4 2.085419240922 120.95456477 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1680 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4517 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 628 shell pairs + la=1 lb=1: 188 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.57 + MB left = 4090.43 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.277964077060 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.249e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62272 +Total number of batches ... 982 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9084404643558912 0.00e+00 2.54e-04 1.62e-03 4.08e-03 0.700 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -232.9084757091673339 -3.52e-05 7.78e-04 4.82e-03 3.12e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -232.9085626461963159 -8.69e-05 1.50e-04 5.92e-04 2.25e-04 0.0 + 4 -232.9085620512944672 5.95e-07 8.82e-05 5.49e-04 3.97e-04 0.0 + 5 -232.9085635121818143 -1.46e-06 6.48e-05 2.21e-04 1.28e-04 0.1 + 6 -232.9085636148703600 -1.03e-07 2.85e-05 1.45e-04 5.81e-05 0.1 + 7 -232.9085637226306460 -1.08e-07 2.76e-05 1.44e-04 5.31e-05 0.1 + 8 -232.9085637093483285 1.33e-08 1.68e-05 1.19e-04 4.18e-05 0.1 + 9 -232.9085637592197884 -4.99e-08 1.55e-05 9.45e-05 2.70e-05 0.0 + 10 -232.9085637376345801 2.16e-08 1.08e-05 6.06e-05 4.74e-05 0.0 + 11 -232.9085637662308557 -2.86e-08 5.48e-06 2.52e-05 4.92e-06 0.0 + 12 -232.9085637660489567 1.82e-10 3.07e-06 1.40e-05 5.87e-06 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90856376824800 Eh -6337.76423 eV + +Components: +Nuclear Repulsion : 192.27796407705975 Eh 5232.14940 eV +Electronic Energy : -425.18652784530775 Eh -11569.91363 eV +One Electron Energy: -692.64566226340355 Eh -18847.84668 eV +Two Electron Energy: 267.45913441809580 Eh 7277.93305 eV + +Virial components: +Potential Energy : -463.00748235632000 Eh -12599.07412 eV +Kinetic Energy : 230.09891858807202 Eh 6261.30989 eV +Virial Ratio : 2.01221059706589 + +DFT components: +N(Alpha) : 22.000010847278 electrons +N(Beta) : 22.000010847278 electrons +N(Total) : 44.000021694556 electrons +E(X) : -33.597897407136 Eh +E(C) : -1.417304559225 Eh +E(XC) : -35.015201966361 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.8190e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4037e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.0711e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1193e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.8725e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1376e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.009768862 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.918332629979 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000296575 -0.000000927 -0.000004473 + 2 C : 0.000214525 0.000075460 -0.000056383 + 3 C : 0.000110921 -0.000030418 0.000019302 + 4 C : -0.000111557 0.000031247 -0.000019879 + 5 C : -0.000213066 -0.000075595 0.000056466 + 6 C : -0.000296943 0.000000237 0.000004957 + 7 H : 0.000069355 -0.000006131 0.000003083 + 8 H : 0.000057416 0.000007011 -0.000005885 + 9 H : 0.000053344 0.000029843 -0.000021751 + 10 H : 0.000025226 -0.000026980 0.000018386 + 11 H : -0.000025670 0.000027403 -0.000018680 + 12 H : -0.000053164 -0.000029978 0.000021852 + 13 H : -0.000057666 -0.000007255 0.000006061 + 14 H : -0.000069296 0.000006083 -0.000003055 + +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 ... 0.0005840920 +RMS gradient ... 0.0000901273 +MAX gradient ... 0.0002969432 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003747351 -0.001104718 0.000708630 + 2 C : -0.001168201 0.000409881 -0.000269542 + 3 C : 0.002350577 -0.000542438 0.000338306 + 4 C : -0.002175179 0.000471120 -0.000293329 + 5 C : 0.001789629 -0.000296934 0.000179077 + 6 C : -0.000951349 -0.000317905 0.000239219 + 7 H : -0.001344675 -0.000407139 0.000311741 + 8 H : -0.000528671 0.000819893 -0.000564762 + 9 H : -0.000431729 0.000233111 -0.000160683 + 10 H : -0.000051149 -0.000106451 0.000081659 + 11 H : -0.000515499 0.000239918 -0.000165173 + 12 H : 0.000515163 -0.000227728 0.000157463 + 13 H : -0.000914759 0.000472395 -0.000312591 + 14 H : -0.000321508 0.000356993 -0.000250016 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000839326 0.0000899318 0.0001499605 + +Norm of the Cartesian gradient ... 0.0062050588 +RMS gradient ... 0.0009574614 +MAX gradient ... 0.0037473515 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.285 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.013 sec ( 4.7%) +RI-J Coulomb gradient .... 0.074 sec ( 25.9%) +XC gradient .... 0.156 sec ( 54.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.918332630 Eh +Current gradient norm .... 0.006205059 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 .... 0.999787551 +Lowest eigenvalues of augmented Hessian: + -0.000078893 0.015739653 0.017167755 0.030052348 0.030627443 +Length of the computed step .... 0.020616315 +The final length of the internal step .... 0.020616315 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0028868616 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0060074033 RMS(Int)= 1.2442461750 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000039463 +Previously predicted energy change .... -0.000179673 +Actually observed energy change .... -0.000224429 +Ratio of predicted to observed change .... 1.249096847 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002244294 0.0000050000 NO + RMS gradient 0.0007344430 0.0001000000 NO + MAX gradient 0.0027076819 0.0003000000 NO + RMS step 0.0028868616 0.0020000000 NO + MAX step 0.0119757625 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.69 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3581 0.002047 -0.0015 1.3565 + 2. B(C 2,C 1) 1.4473 0.000185 -0.0009 1.4465 + 3. B(C 3,C 2) 1.3690 0.002708 -0.0015 1.3675 + 4. B(C 4,C 3) 1.4473 -0.000089 -0.0009 1.4464 + 5. B(C 5,C 4) 1.3575 0.002268 -0.0011 1.3565 + 6. B(H 6,C 0) 1.1027 0.000255 -0.0001 1.1026 + 7. B(H 7,C 0) 1.1002 0.000215 -0.0002 1.1000 + 8. B(H 8,C 1) 1.1059 0.000350 -0.0003 1.1056 + 9. B(H 9,C 2) 1.1061 0.000125 -0.0001 1.1060 + 10. B(H 10,C 3) 1.1063 0.000372 -0.0002 1.1061 + 11. B(H 11,C 4) 1.1059 0.000360 -0.0002 1.1057 + 12. B(H 12,C 5) 1.1007 0.000365 -0.0005 1.1001 + 13. B(H 13,C 5) 1.1036 0.000494 -0.0007 1.1029 + 14. A(H 6,C 0,H 7) 118.27 0.001749 -0.69 117.59 + 15. A(C 1,C 0,H 6) 120.44 -0.001206 0.43 120.87 + 16. A(C 1,C 0,H 7) 121.28 -0.000544 0.26 121.54 + 17. A(C 2,C 1,H 8) 116.24 -0.000170 -0.05 116.19 + 18. A(C 0,C 1,H 8) 119.32 0.000618 -0.20 119.12 + 19. A(C 0,C 1,C 2) 124.45 -0.000448 0.25 124.70 + 20. A(C 3,C 2,H 9) 118.40 -0.000391 0.14 118.54 + 21. A(C 1,C 2,H 9) 116.95 -0.000239 -0.05 116.90 + 22. A(C 1,C 2,C 3) 124.65 0.000631 -0.09 124.55 + 23. A(C 2,C 3,C 4) 124.28 -0.000247 0.21 124.48 + 24. A(C 4,C 3,H 10) 116.82 -0.000357 -0.04 116.78 + 25. A(C 2,C 3,H 10) 118.90 0.000604 -0.17 118.73 + 26. A(C 5,C 4,H 11) 119.36 0.000741 -0.21 119.15 + 27. A(C 3,C 4,H 11) 116.24 -0.000216 -0.07 116.17 + 28. A(C 3,C 4,C 5) 124.40 -0.000524 0.29 124.69 + 29. A(H 12,C 5,H 13) 116.73 -0.000861 0.28 117.01 + 30. A(C 4,C 5,H 13) 120.95 -0.000390 0.10 121.06 + 31. A(C 4,C 5,H 12) 122.32 0.001250 -0.38 121.93 + 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 + 33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00 + 34. D(C 2,C 1,C 0,H 6) -0.00 0.000001 -0.00 -0.00 + 35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) 0.00 0.000001 -0.00 0.00 + 37. D(H 9,C 2,C 1,C 0) -0.01 0.000001 -0.00 -0.01 + 38. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 -0.00 179.99 + 39. D(H 9,C 2,C 1,H 8) -180.00 0.000001 -0.01 -180.00 + 40. D(H 10,C 3,C 2,H 9) -180.00 0.000001 -0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.01 + 42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.02 0.000001 -0.00 0.02 + 46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -179.99 0.000001 -0.00 -179.99 + 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.01 0.000001 -0.00 0.01 + 50. D(H 12,C 5,C 4,H 11) 0.01 -0.000000 0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.625 %) +Internal coordinates : 0.000 s ( 0.509 %) +B/P matrices and projection : 0.000 s ( 9.562 %) +Hessian update/contruction : 0.000 s ( 3.450 %) +Making the step : 0.000 s ( 5.788 %) +Converting the step to Cartesian: 0.000 s ( 0.695 %) +Storing new data : 0.000 s ( 0.440 %) +Checking convergence : 0.000 s ( 0.509 %) +Final printing : 0.003 s (78.421 %) +Total time : 0.004 s + +Time for energy+gradient : 3.647 s +Time for complete geometry iter : 4.294 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.095727 0.112757 -0.337059 + C 1.816550 0.493032 -0.580463 + C 0.644656 -0.192594 -0.081630 + C -0.643751 0.193435 -0.328758 + C -1.814491 -0.493325 0.170901 + C -3.094126 -0.114235 -0.071727 + H 3.314561 -0.775064 0.279008 + H 3.950050 0.673883 -0.743532 + H 1.630423 1.388260 -1.202042 + H 0.817183 -1.089909 0.541544 + H -0.819945 1.090356 -0.951617 + H -1.626603 -1.388293 0.792402 + H -3.952573 -0.671320 0.332065 + H -3.317661 0.773016 -0.687457 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.850076 0.213081 -0.636950 + 1 C 6.0000 0 12.011 3.432782 0.931696 -1.096916 + 2 C 6.0000 0 12.011 1.218224 -0.363950 -0.154258 + 3 C 6.0000 0 12.011 -1.216513 0.365539 -0.621262 + 4 C 6.0000 0 12.011 -3.428891 -0.932248 0.322956 + 5 C 6.0000 0 12.011 -5.847051 -0.215872 -0.135545 + 6 H 1.0000 0 1.008 6.263612 -1.464659 0.527249 + 7 H 1.0000 0 1.008 7.464513 1.273455 -1.405073 + 8 H 1.0000 0 1.008 3.081052 2.623431 -2.271531 + 9 H 1.0000 0 1.008 1.544253 -2.059629 1.023370 + 10 H 1.0000 0 1.008 -1.549471 2.060473 -1.798295 + 11 H 1.0000 0 1.008 -3.073834 -2.623493 1.497423 + 12 H 1.0000 0 1.008 -7.469280 -1.268612 0.627512 + 13 H 1.0000 0 1.008 -6.269471 1.460788 -1.299106 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356520783243 0.00000000 0.00000000 + C 2 1 0 1.446462171634 124.69642959 0.00000000 + C 3 2 1 1.367510305234 124.55441732 179.99445455 + C 4 3 2 1.446350242105 124.48267778 180.00215169 + C 5 4 3 1.356482365923 124.68751178 180.00806878 + H 1 2 3 1.102566782356 120.87391913 0.00000000 + H 1 2 3 1.099977489905 121.53914366 179.99858038 + H 2 1 3 1.105638419500 119.11752028 179.99254654 + H 3 2 1 1.106021854631 116.90344714 0.00000000 + H 4 3 2 1.106103325743 118.73382718 0.00000000 + H 5 4 3 1.105682860797 116.16566349 0.00000000 + H 6 5 4 1.100146815682 121.93334613 180.00256602 + H 6 5 4 1.102862025621 121.05724600 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.563452775301 0.00000000 0.00000000 + C 2 1 0 2.733417367466 124.69642959 0.00000000 + C 3 2 1 2.584219962208 124.55441732 179.99445455 + C 4 3 2 2.733205851309 124.48267778 180.00215169 + C 5 4 3 2.563380177089 124.68751178 180.00806878 + H 1 2 3 2.083549263012 120.87391913 0.00000000 + H 1 2 3 2.078656209399 121.53914366 179.99858038 + H 2 1 3 2.089353815997 119.11752028 179.99254654 + H 3 2 1 2.090078403385 116.90344714 0.00000000 + H 4 3 2 2.090232361474 118.73382718 0.00000000 + H 5 4 3 2.089437797877 116.16566349 0.00000000 + H 6 5 4 2.078976188745 121.93334613 180.00256602 + H 6 5 4 2.084107191925 121.05724600 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1680 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4517 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 628 shell pairs + la=1 lb=1: 188 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.57 + MB left = 4090.43 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.355426756739 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.241e-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 ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62274 +Total number of batches ... 982 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9085895795961676 0.00e+00 3.75e-04 2.56e-03 1.10e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9086132721017464 -2.37e-05 1.43e-04 6.58e-04 1.26e-04 0.1 + 3 -232.9086139590587834 -6.87e-07 8.62e-05 4.85e-04 1.58e-04 0.0 + 4 -232.9086141133383023 -1.54e-07 6.86e-05 4.56e-04 1.38e-04 0.1 + 5 -232.9086144651263055 -3.52e-07 4.32e-05 2.99e-04 8.25e-05 0.1 + 6 -232.9086144664318851 -1.31e-09 3.53e-05 1.95e-04 9.57e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90861455971131 Eh -6337.76561 eV + +Components: +Nuclear Repulsion : 192.35542675673892 Eh 5234.25727 eV +Electronic Energy : -425.26404131645023 Eh -11572.02287 eV +One Electron Energy: -692.79284172292057 Eh -18851.85163 eV +Two Electron Energy: 267.52880040647034 Eh 7279.82876 eV + +Virial components: +Potential Energy : -463.02167451576997 Eh -12599.46031 eV +Kinetic Energy : 230.11305995605863 Eh 6261.69470 eV +Virial Ratio : 2.01214861339981 + +DFT components: +N(Alpha) : 22.000011853797 electrons +N(Beta) : 22.000011853797 electrons +N(Total) : 44.000023707593 electrons +E(X) : -33.601375086988 Eh +E(C) : -1.417503641742 Eh +E(XC) : -35.018878728730 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3056e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9470e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5260e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7599e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.5697e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1519e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.009769187 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.918383747183 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000297043 -0.000000364 -0.000004873 + 2 C : 0.000214113 0.000075175 -0.000056181 + 3 C : 0.000110552 -0.000030829 0.000019598 + 4 C : -0.000110721 0.000030911 -0.000019655 + 5 C : -0.000213655 -0.000075197 0.000056194 + 6 C : -0.000297132 0.000000317 0.000004904 + 7 H : 0.000069325 -0.000006161 0.000003106 + 8 H : 0.000057463 0.000007126 -0.000005967 + 9 H : 0.000053380 0.000029638 -0.000021612 + 10 H : 0.000025224 -0.000027223 0.000018557 + 11 H : -0.000025409 0.000027267 -0.000018587 + 12 H : -0.000053305 -0.000029678 0.000021642 + 13 H : -0.000057557 -0.000007172 0.000006001 + 14 H : -0.000069320 0.000006190 -0.000003128 + +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 ... 0.0005841042 +RMS gradient ... 0.0000901292 +MAX gradient ... 0.0002971325 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001547136 -0.000200043 0.000114119 + 2 C : -0.000623541 -0.000496960 0.000354891 + 3 C : 0.001305204 0.000413359 -0.000309395 + 4 C : -0.001144546 -0.000554860 0.000405131 + 5 C : 0.000935334 0.000671581 -0.000482561 + 6 C : -0.000671782 -0.000295358 0.000217539 + 7 H : -0.000530521 -0.000101001 0.000085123 + 8 H : -0.000240049 0.000215104 -0.000148134 + 9 H : -0.000272981 0.000049758 -0.000036406 + 10 H : 0.000096038 -0.000042677 0.000034361 + 11 H : -0.000375709 0.000048508 -0.000034102 + 12 H : 0.000358321 -0.000053042 0.000038162 + 13 H : -0.000296489 0.000285891 -0.000192276 + 14 H : -0.000086416 0.000059739 -0.000046451 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000887024 0.0000856890 0.0001434366 + +Norm of the Cartesian gradient ... 0.0031808071 +RMS gradient ... 0.0004908092 +MAX gradient ... 0.0015471363 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.353 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.010 sec ( 2.7%) +RI-J Coulomb gradient .... 0.070 sec ( 19.9%) +XC gradient .... 0.230 sec ( 65.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.918383747 Eh +Current gradient norm .... 0.003180807 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 .... 0.999949657 +Lowest eigenvalues of augmented Hessian: + -0.000020137 0.015739645 0.017167713 0.030052323 0.030627438 +Length of the computed step .... 0.010034606 +The final length of the internal step .... 0.010034606 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014051259 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024742862 RMS(Int)= 0.0014050539 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000010070 +Previously predicted energy change .... -0.000039463 +Actually observed energy change .... -0.000051117 +Ratio of predicted to observed change .... 1.295305108 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000511172 0.0000050000 NO + RMS gradient 0.0003542562 0.0001000000 NO + MAX gradient 0.0012753402 0.0003000000 NO + RMS step 0.0014051259 0.0020000000 YES + MAX step 0.0054164075 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.31 + 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) 1.3565 0.000769 -0.0009 1.3556 + 2. B(C 2,C 1) 1.4465 -0.000483 0.0005 1.4469 + 3. B(C 3,C 2) 1.3675 0.001275 -0.0013 1.3663 + 4. B(C 4,C 3) 1.4464 -0.000677 0.0007 1.4470 + 5. B(C 5,C 4) 1.3565 0.001016 -0.0009 1.3555 + 6. B(H 6,C 0) 1.1026 0.000026 -0.0000 1.1025 + 7. B(H 7,C 0) 1.1000 -0.000024 0.0000 1.1000 + 8. B(H 8,C 1) 1.1056 0.000105 -0.0002 1.1054 + 9. B(H 9,C 2) 1.1060 0.000069 -0.0001 1.1059 + 10. B(H 10,C 3) 1.1061 0.000119 -0.0002 1.1059 + 11. B(H 11,C 4) 1.1057 0.000124 -0.0002 1.1055 + 12. B(H 12,C 5) 1.1001 0.000014 -0.0001 1.1000 + 13. B(H 13,C 5) 1.1029 0.000094 -0.0003 1.1026 + 14. A(H 6,C 0,H 7) 117.59 0.000623 -0.31 117.28 + 15. A(C 1,C 0,H 6) 120.87 -0.000517 0.22 121.09 + 16. A(C 1,C 0,H 7) 121.54 -0.000106 0.09 121.63 + 17. A(C 2,C 1,H 8) 116.19 -0.000354 0.05 116.24 + 18. A(C 0,C 1,H 8) 119.12 0.000183 -0.09 119.03 + 19. A(C 0,C 1,C 2) 124.70 0.000171 0.03 124.73 + 20. A(C 3,C 2,H 9) 118.54 -0.000131 0.05 118.60 + 21. A(C 1,C 2,H 9) 116.90 -0.000309 0.04 116.94 + 22. A(C 1,C 2,C 3) 124.55 0.000440 -0.10 124.46 + 23. A(C 2,C 3,C 4) 124.48 0.000284 0.00 124.49 + 24. A(C 4,C 3,H 10) 116.78 -0.000518 0.09 116.87 + 25. A(C 2,C 3,H 10) 118.73 0.000235 -0.09 118.64 + 26. A(C 5,C 4,H 11) 119.15 0.000259 -0.11 119.04 + 27. A(C 3,C 4,H 11) 116.17 -0.000453 0.07 116.23 + 28. A(C 3,C 4,C 5) 124.69 0.000195 0.04 124.73 + 29. A(H 12,C 5,H 13) 117.01 -0.000364 0.15 117.16 + 30. A(C 4,C 5,H 13) 121.06 -0.000223 0.06 121.12 + 31. A(C 4,C 5,H 12) 121.93 0.000587 -0.21 121.72 + 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 + 33. D(C 2,C 1,C 0,H 7) 180.00 0.000000 -0.00 180.00 + 34. D(C 2,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 + 35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) 0.00 0.000000 -0.00 -0.00 + 37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01 + 38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99 + 39. D(H 9,C 2,C 1,H 8) 180.00 0.000001 -0.00 179.99 + 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) -0.01 0.000001 -0.00 -0.01 + 42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 -0.00 0.01 + 46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99 + 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.01 0.000000 -0.00 0.00 + 50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.512 %) +Internal coordinates : 0.000 s ( 0.512 %) +B/P matrices and projection : 0.000 s (14.505 %) +Hessian update/contruction : 0.000 s ( 4.611 %) +Making the step : 0.002 s (70.221 %) +Converting the step to Cartesian: 0.000 s ( 1.249 %) +Storing new data : 0.000 s ( 0.865 %) +Checking convergence : 0.000 s ( 0.993 %) +Final printing : 0.000 s ( 6.500 %) +Total time : 0.003 s + +Time for energy+gradient : 3.415 s +Time for complete geometry iter : 3.974 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.094285 0.113562 -0.337587 + C 1.815500 0.492458 -0.580057 + C 0.643644 -0.193837 -0.080735 + C -0.643027 0.193103 -0.328524 + C -1.815382 -0.492773 0.170516 + C -3.093869 -0.113313 -0.072369 + H 3.318341 -0.773371 0.277838 + H 3.949042 0.674287 -0.743823 + H 1.629912 1.387566 -1.201626 + H 0.815887 -1.091084 0.542394 + H -0.816145 1.090246 -0.951574 + H -1.630175 -1.387944 0.792154 + H -3.950101 -0.672561 0.332867 + H -3.317912 0.773662 -0.687841 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.847352 0.214601 -0.637946 + 1 C 6.0000 0 12.011 3.430798 0.930611 -1.096148 + 2 C 6.0000 0 12.011 1.216311 -0.366300 -0.152567 + 3 C 6.0000 0 12.011 -1.215145 0.364911 -0.620820 + 4 C 6.0000 0 12.011 -3.430575 -0.931206 0.322229 + 5 C 6.0000 0 12.011 -5.846564 -0.214131 -0.136758 + 6 H 1.0000 0 1.008 6.270756 -1.461458 0.525037 + 7 H 1.0000 0 1.008 7.462608 1.274217 -1.405622 + 8 H 1.0000 0 1.008 3.080087 2.622119 -2.270743 + 9 H 1.0000 0 1.008 1.541804 -2.061850 1.024976 + 10 H 1.0000 0 1.008 -1.542291 2.060267 -1.798214 + 11 H 1.0000 0 1.008 -3.080584 -2.622834 1.496955 + 12 H 1.0000 0 1.008 -7.464610 -1.270957 0.629027 + 13 H 1.0000 0 1.008 -6.269946 1.462009 -1.299831 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355597894871 0.00000000 0.00000000 + C 2 1 0 1.446917309075 124.72984283 0.00000000 + C 3 2 1 1.366251962138 124.45813435 179.99325783 + C 4 3 2 1.447025456667 124.48595329 180.00011242 + C 5 4 3 1.355548190988 124.72557744 180.00745059 + H 1 2 3 1.102541326918 121.09037599 0.00000000 + H 1 2 3 1.100022441653 121.63302407 179.99770904 + H 2 1 3 1.105444535539 119.02999719 179.99383192 + H 3 2 1 1.105897452929 116.94475555 0.00000000 + H 4 3 2 1.105906118232 118.64296175 0.00000000 + H 5 4 3 1.105471542696 116.23262329 0.00000000 + H 6 5 4 1.100049493860 121.72151951 180.00238509 + H 6 5 4 1.102599495870 121.12116626 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561708769026 0.00000000 0.00000000 + C 2 1 0 2.734277452583 124.72984283 0.00000000 + C 3 2 1 2.581842038374 124.45813435 179.99325783 + C 4 3 2 2.734481821913 124.48595329 180.00011242 + C 5 4 3 2.561614842300 124.72557744 180.00745059 + H 1 2 3 2.083501159205 121.09037599 0.00000000 + H 1 2 3 2.078741155892 121.63302407 179.99770904 + H 2 1 3 2.088987428409 119.02999719 179.99383192 + H 3 2 1 2.089843318238 116.94475555 0.00000000 + H 4 3 2 2.089859693286 118.64296175 0.00000000 + H 5 4 3 2.089038464539 116.23262329 0.00000000 + H 6 5 4 2.078792277155 121.72151951 180.00238509 + H 6 5 4 2.083611082594 121.12116626 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1680 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4517 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 628 shell pairs + la=1 lb=1: 188 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.57 + MB left = 4090.43 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.397599357611 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.238e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62274 +Total number of batches ... 980 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +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: 16.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9086204401525606 0.00e+00 1.80e-04 9.48e-04 8.76e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9086250226135348 -4.58e-06 8.65e-05 5.35e-04 8.60e-05 0.1 + 3 -232.9086248090644631 2.14e-07 5.90e-05 4.52e-04 2.50e-04 0.1 + 4 -232.9086252644397064 -4.55e-07 5.65e-05 3.04e-04 1.37e-04 0.1 + 5 -232.9086252447538072 1.97e-08 2.91e-05 2.08e-04 1.05e-04 0.1 + 6 -232.9086254572421240 -2.12e-07 2.42e-05 1.08e-04 4.82e-05 0.1 + 7 -232.9086253937982747 6.34e-08 1.76e-05 8.53e-05 8.33e-05 0.1 + 8 -232.9086254768732260 -8.31e-08 4.42e-06 2.35e-05 6.72e-06 0.1 + 9 -232.9086254774427402 -5.70e-10 2.51e-06 1.54e-05 9.89e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90862547815186 Eh -6337.76591 eV + +Components: +Nuclear Repulsion : 192.39759935761060 Eh 5235.40484 eV +Electronic Energy : -425.30622483576246 Eh -11573.17075 eV +One Electron Energy: -692.87923796856569 Eh -18854.20259 eV +Two Electron Energy: 267.57301313280323 Eh 7281.03185 eV + +Virial components: +Potential Energy : -463.03043328670924 Eh -12599.69865 eV +Kinetic Energy : 230.12180780855741 Eh 6261.93274 eV +Virial Ratio : 2.01211018501955 + +DFT components: +N(Alpha) : 22.000012366433 electrons +N(Beta) : 22.000012366433 electrons +N(Total) : 44.000024732865 electrons +E(X) : -33.603262070428 Eh +E(C) : -1.417604457593 Eh +E(XC) : -35.020866528021 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.6951e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5106e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.8679e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.8891e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2395e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.009770506 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.918395983772 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000297367 -0.000000171 -0.000005012 + 2 C : 0.000213887 0.000075159 -0.000056168 + 3 C : 0.000110480 -0.000030987 0.000019710 + 4 C : -0.000110444 0.000030870 -0.000019629 + 5 C : -0.000213871 -0.000075154 0.000056166 + 6 C : -0.000297359 0.000000301 0.000004920 + 7 H : 0.000069341 -0.000006195 0.000003130 + 8 H : 0.000057490 0.000007165 -0.000005995 + 9 H : 0.000053394 0.000029586 -0.000021577 + 10 H : 0.000025179 -0.000027348 0.000018645 + 11 H : -0.000025225 0.000027285 -0.000018601 + 12 H : -0.000053385 -0.000029595 0.000021584 + 13 H : -0.000057506 -0.000007144 0.000005980 + 14 H : -0.000069348 0.000006228 -0.000003154 + +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 ... 0.0005843148 +RMS gradient ... 0.0000901617 +MAX gradient ... 0.0002973668 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000247289 0.000131589 -0.000095549 + 2 C : -0.000063540 -0.000431785 0.000300494 + 3 C : 0.000185135 0.000458622 -0.000321585 + 4 C : 0.000027464 -0.000490506 0.000340354 + 5 C : -0.000036532 0.000506088 -0.000350556 + 6 C : -0.000051249 -0.000254118 0.000177583 + 7 H : -0.000141140 0.000005856 0.000004318 + 8 H : -0.000072295 0.000002151 -0.000002516 + 9 H : -0.000092533 -0.000027174 0.000013455 + 10 H : 0.000032175 -0.000003831 0.000008547 + 11 H : -0.000138260 -0.000010630 0.000003098 + 12 H : 0.000123413 0.000024019 -0.000011687 + 13 H : -0.000041277 0.000106782 -0.000071502 + 14 H : 0.000021349 -0.000017064 0.000005545 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000902712 0.0000871258 0.0001455107 + +Norm of the Cartesian gradient ... 0.0012816661 +RMS gradient ... 0.0001977654 +MAX gradient ... 0.0005060877 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.327 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 4.3%) +RI-J Coulomb gradient .... 0.096 sec ( 29.4%) +XC gradient .... 0.183 sec ( 56.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 +Number of internal coordinates .... 51 +Current Energy .... -232.918395984 Eh +Current gradient norm .... 0.001281666 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 .... 0.999994700 +Lowest eigenvalues of augmented Hessian: + -0.000002469 0.015739646 0.017167697 0.030052330 0.030627436 +Length of the computed step .... 0.003255877 +The final length of the internal step .... 0.003255877 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004559139 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006053073 RMS(Int)= 0.8798212155 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001234 +Previously predicted energy change .... -0.000010070 +Actually observed energy change .... -0.000012237 +Ratio of predicted to observed change .... 1.215212865 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000122366 0.0000050000 NO + RMS gradient 0.0001147298 0.0001000000 NO + MAX gradient 0.0003318957 0.0003000000 NO + RMS step 0.0004559139 0.0020000000 YES + MAX step 0.0010771635 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3556 -0.000021 -0.0001 1.3555 + 2. B(C 2,C 1) 1.4469 -0.000332 0.0005 1.4474 + 3. B(C 3,C 2) 1.3663 0.000040 -0.0002 1.3660 + 4. B(C 4,C 3) 1.4470 -0.000278 0.0004 1.4475 + 5. B(C 5,C 4) 1.3555 0.000004 -0.0002 1.3554 + 6. B(H 6,C 0) 1.1025 -0.000028 0.0000 1.1026 + 7. B(H 7,C 0) 1.1000 -0.000056 0.0001 1.1001 + 8. B(H 8,C 1) 1.1054 -0.000016 -0.0000 1.1054 + 9. B(H 9,C 2) 1.1059 0.000013 -0.0000 1.1058 + 10. B(H 10,C 3) 1.1059 0.000012 -0.0001 1.1058 + 11. B(H 11,C 4) 1.1055 -0.000007 -0.0000 1.1054 + 12. B(H 12,C 5) 1.1000 -0.000050 0.0000 1.1001 + 13. B(H 13,C 5) 1.1026 -0.000018 -0.0000 1.1026 + 14. A(H 6,C 0,H 7) 117.28 0.000128 -0.06 117.22 + 15. A(C 1,C 0,H 6) 121.09 -0.000162 0.06 121.15 + 16. A(C 1,C 0,H 7) 121.63 0.000035 0.01 121.64 + 17. A(C 2,C 1,H 8) 116.24 -0.000204 0.05 116.29 + 18. A(C 0,C 1,H 8) 119.03 -0.000006 -0.01 119.02 + 19. A(C 0,C 1,C 2) 124.73 0.000210 -0.03 124.70 + 20. A(C 3,C 2,H 9) 118.60 -0.000053 0.01 118.61 + 21. A(C 1,C 2,H 9) 116.94 -0.000114 0.03 116.97 + 22. A(C 1,C 2,C 3) 124.46 0.000166 -0.04 124.42 + 23. A(C 2,C 3,C 4) 124.49 0.000249 -0.04 124.44 + 24. A(C 4,C 3,H 10) 116.87 -0.000268 0.06 116.93 + 25. A(C 2,C 3,H 10) 118.64 0.000018 -0.02 118.63 + 26. A(C 5,C 4,H 11) 119.04 0.000017 -0.02 119.02 + 27. A(C 3,C 4,H 11) 116.23 -0.000244 0.05 116.29 + 28. A(C 3,C 4,C 5) 124.73 0.000227 -0.04 124.69 + 29. A(H 12,C 5,H 13) 117.16 -0.000076 0.03 117.19 + 30. A(C 4,C 5,H 13) 121.12 -0.000116 0.03 121.15 + 31. A(C 4,C 5,H 12) 121.72 0.000192 -0.06 121.66 + 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 + 33. D(C 2,C 1,C 0,H 7) 180.00 -0.000000 0.00 180.00 + 34. D(C 2,C 1,C 0,H 6) -0.00 -0.000000 -0.00 -0.00 + 35. D(H 8,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) -0.00 0.000000 -0.00 -0.00 + 37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01 + 38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99 + 39. D(H 9,C 2,C 1,H 8) 179.99 0.000000 -0.00 179.99 + 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00 + 41. D(H 10,C 3,C 2,C 1) -0.01 0.000000 -0.00 -0.01 + 42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01 + 43. D(C 4,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 45. D(C 5,C 4,C 3,H 10) 0.01 -0.000000 -0.00 0.01 + 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99 + 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99 + 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 + 49. D(H 13,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00 + 50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 -0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.618 %) +Internal coordinates : 0.000 s ( 1.618 %) +B/P matrices and projection : 0.000 s (37.572 %) +Hessian update/contruction : 0.000 s (13.526 %) +Making the step : 0.000 s (24.393 %) +Converting the step to Cartesian: 0.000 s ( 2.543 %) +Storing new data : 0.000 s ( 1.965 %) +Checking convergence : 0.000 s ( 2.659 %) +Final printing : 0.000 s (13.988 %) +Total time : 0.001 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.093801 0.113562 -0.337575 + C 1.815285 0.492786 -0.580287 + C 0.643270 -0.193961 -0.080644 + C -0.642987 0.193396 -0.328726 + C -1.815412 -0.493000 0.170674 + C -3.093613 -0.113251 -0.072414 + H 3.318540 -0.773270 0.277779 + H 3.948921 0.674013 -0.743630 + H 1.630294 1.387947 -1.201918 + H 0.815268 -1.091196 0.542484 + H -0.815273 1.090581 -0.951816 + H -1.630900 -1.388234 0.792357 + H -3.949371 -0.673050 0.333189 + H -3.317822 0.773677 -0.687838 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.846436 0.214601 -0.637924 + 1 C 6.0000 0 12.011 3.430391 0.931230 -1.096584 + 2 C 6.0000 0 12.011 1.215604 -0.366532 -0.152396 + 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 + 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 + 5 C 6.0000 0 12.011 -5.846082 -0.214014 -0.136843 + 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524927 + 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 + 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271295 + 9 H 1.0000 0 1.008 1.540634 -2.062061 1.025146 + 10 H 1.0000 0 1.008 -1.540642 2.060900 -1.798671 + 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497337 + 12 H 1.0000 0 1.008 -7.463229 -1.271881 0.629637 + 13 H 1.0000 0 1.008 -6.269776 1.462038 -1.299826 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355479032894 0.00000000 0.00000000 + C 2 1 0 1.447371001909 124.69577475 0.00000000 + C 3 2 1 1.366032444158 124.41812710 179.99271235 + C 4 3 2 1.447453173204 124.44134916 179.99977352 + C 5 4 3 1.355396252714 124.68883433 180.00745967 + H 1 2 3 1.102560812426 121.14643727 0.00000000 + H 1 2 3 1.100098417366 121.63820165 179.99772100 + H 2 1 3 1.105422811696 119.01878820 179.99395629 + H 3 2 1 1.105849490068 116.97125237 0.00000000 + H 4 3 2 1.105832678041 118.62584897 0.00000000 + H 5 4 3 1.105431078795 116.28742389 0.00000000 + H 6 5 4 1.100095505394 121.66104235 180.00213309 + H 6 5 4 1.102569087285 121.14836794 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561484152442 0.00000000 0.00000000 + C 2 1 0 2.735134807788 124.69577475 0.00000000 + C 3 2 1 2.581427209509 124.41812710 179.99271235 + C 4 3 2 2.735290089030 124.44134916 179.99977352 + C 5 4 3 2.561327720573 124.68883433 180.00745967 + H 1 2 3 2.083537981479 121.14643727 0.00000000 + H 1 2 3 2.078884729182 121.63820165 179.99772100 + H 2 1 3 2.088946376295 119.01878820 179.99395629 + H 3 2 1 2.089752681565 116.97125237 0.00000000 + H 4 3 2 2.089720911437 118.62584897 0.00000000 + H 5 4 3 2.088961998847 116.28742389 0.00000000 + H 6 5 4 2.078879226352 121.66104235 180.00213309 + H 6 5 4 2.083553618696 121.14836794 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 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H 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 ... 14 +Number of basis functions ... 124 +Number of shells ... 60 +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 ... 382 + # of shells in Aux-J ... 130 + 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 = 60 + => 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 ... 1830 +Shell pairs after pre-screening ... 1680 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4517 + la=0 lb=0: 554 shell pairs + la=1 lb=0: 628 shell pairs + la=1 lb=1: 188 shell pairs + la=2 lb=0: 184 shell pairs + la=2 lb=1: 108 shell pairs + la=2 lb=2: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.57 + MB left = 4090.43 + MB needed = 0.24 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398614511168 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.239e-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 ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62274 +Total number of batches ... 981 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4448 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 16.6 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 .... 382 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 44 + Basis Dimension Dim .... 124 + Nuclear Repulsion ENuc .... 192.3986145112 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: 8.0 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 -232.9086262635144919 0.00e+00 6.21e-05 2.43e-04 3.11e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9086266158251703 -3.52e-07 2.49e-05 9.10e-05 3.23e-05 0.1 + 3 -232.9086266367854989 -2.10e-08 1.64e-05 9.76e-05 2.95e-05 0.1 + 4 -232.9086266290851484 7.70e-09 1.45e-05 5.24e-05 4.27e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90862664789043 Eh -6337.76594 eV + +Components: +Nuclear Repulsion : 192.39861451116789 Eh 5235.43247 eV +Electronic Energy : -425.30724115905832 Eh -11573.19840 eV +One Electron Energy: -692.88220176464415 Eh -18854.28324 eV +Two Electron Energy: 267.57496060558583 Eh 7281.08484 eV + +Virial components: +Potential Energy : -463.03037978966142 Eh -12599.69719 eV +Kinetic Energy : 230.12175314177102 Eh 6261.93125 eV +Virial Ratio : 2.01211043053545 + +DFT components: +N(Alpha) : 22.000012466128 electrons +N(Beta) : 22.000012466128 electrons +N(Total) : 44.000024932256 electrons +E(X) : -33.603231868041 Eh +E(C) : -1.417599543746 Eh +E(XC) : -35.020831411787 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7004e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.2425e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4468e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0786e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2734e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1260e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.907583 -269.5990 + 1 2.0000 -9.907556 -269.5983 + 2 2.0000 -9.906872 -269.5797 + 3 2.0000 -9.906567 -269.5714 + 4 2.0000 -9.900937 -269.4182 + 5 2.0000 -9.900897 -269.4171 + 6 2.0000 -0.736136 -20.0313 + 7 2.0000 -0.697590 -18.9824 + 8 2.0000 -0.641628 -17.4596 + 9 2.0000 -0.554204 -15.0807 + 10 2.0000 -0.495759 -13.4903 + 11 2.0000 -0.489467 -13.3191 + 12 2.0000 -0.432432 -11.7671 + 13 2.0000 -0.408811 -11.1243 + 14 2.0000 -0.378935 -10.3113 + 15 2.0000 -0.356897 -9.7117 + 16 2.0000 -0.334138 -9.0924 + 17 2.0000 -0.315923 -8.5967 + 18 2.0000 -0.307717 -8.3734 + 19 2.0000 -0.303115 -8.2482 + 20 2.0000 -0.261461 -7.1147 + 21 2.0000 -0.192782 -5.2459 + 22 0.0000 -0.083964 -2.2848 + 23 0.0000 -0.001046 -0.0285 + 24 0.0000 0.041571 1.1312 + 25 0.0000 0.046874 1.2755 + 26 0.0000 0.064236 1.7479 + 27 0.0000 0.068634 1.8676 + 28 0.0000 0.081835 2.2268 + 29 0.0000 0.100770 2.7421 + 30 0.0000 0.124887 3.3984 + 31 0.0000 0.129559 3.5255 + 32 0.0000 0.146592 3.9890 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.049633 + 1 C : -0.013606 + 2 C : -0.004440 + 3 C : -0.004567 + 4 C : -0.013552 + 5 C : -0.049617 + 6 H : 0.029181 + 7 H : 0.036562 + 8 H : 0.004687 + 9 H : -0.002692 + 10 H : -0.002717 + 11 H : 0.004668 + 12 H : 0.036558 + 13 H : 0.029170 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.138372 s : 3.138372 + pz : 0.974971 p : 2.888992 + px : 0.967101 + py : 0.946919 + dz2 : 0.001459 d : 0.022269 + dxz : 0.005492 + dyz : 0.002201 + dx2y2 : 0.006114 + dxy : 0.007003 + + 1 C s : 3.152543 s : 3.152543 + pz : 0.954584 p : 2.828245 + px : 0.938824 + py : 0.934837 + dz2 : 0.002750 d : 0.032818 + dxz : 0.008437 + dyz : 0.003433 + dx2y2 : 0.008981 + dxy : 0.009218 + + 2 C s : 3.174666 s : 3.174666 + pz : 0.955239 p : 2.798179 + px : 0.916234 + py : 0.926706 + dz2 : 0.002691 d : 0.031596 + dxz : 0.007949 + dyz : 0.003482 + dx2y2 : 0.008777 + dxy : 0.008697 + + 3 C s : 3.174779 s : 3.174779 + pz : 0.955246 p : 2.798193 + px : 0.916179 + py : 0.926767 + dz2 : 0.002690 d : 0.031595 + dxz : 0.007950 + dyz : 0.003480 + dx2y2 : 0.008777 + dxy : 0.008698 + + 4 C s : 3.152528 s : 3.152528 + pz : 0.954581 p : 2.828206 + px : 0.938799 + py : 0.934825 + dz2 : 0.002750 d : 0.032818 + dxz : 0.008435 + dyz : 0.003435 + dx2y2 : 0.008983 + dxy : 0.009215 + + 5 C s : 3.138374 s : 3.138374 + pz : 0.974964 p : 2.888970 + px : 0.967033 + py : 0.946973 + dz2 : 0.001460 d : 0.022272 + dxz : 0.005490 + dyz : 0.002203 + dx2y2 : 0.006119 + dxy : 0.007000 + + 6 H s : 0.947670 s : 0.947670 + pz : 0.007767 p : 0.023150 + px : 0.004677 + py : 0.010706 + + 7 H s : 0.940255 s : 0.940255 + pz : 0.006182 p : 0.023184 + px : 0.009944 + py : 0.007058 + + 8 H s : 0.973064 s : 0.973064 + pz : 0.007555 p : 0.022249 + px : 0.003930 + py : 0.010764 + + 9 H s : 0.980302 s : 0.980302 + pz : 0.007637 p : 0.022390 + px : 0.003935 + py : 0.010818 + + 10 H s : 0.980327 s : 0.980327 + pz : 0.007637 p : 0.022390 + px : 0.003937 + py : 0.010817 + + 11 H s : 0.973083 s : 0.973083 + pz : 0.007556 p : 0.022249 + px : 0.003929 + py : 0.010765 + + 12 H s : 0.940259 s : 0.940259 + pz : 0.006179 p : 0.023183 + px : 0.009952 + py : 0.007053 + + 13 H s : 0.947680 s : 0.947680 + pz : 0.007767 p : 0.023150 + px : 0.004675 + py : 0.010707 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.054380 + 1 C : -0.037035 + 2 C : -0.030866 + 3 C : -0.030811 + 4 C : -0.037054 + 5 C : -0.054314 + 6 H : 0.027295 + 7 H : 0.030304 + 8 H : 0.033348 + 9 H : 0.031302 + 10 H : 0.031286 + 11 H : 0.033339 + 12 H : 0.030299 + 13 H : 0.027287 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.901221 s : 2.901221 + pz : 1.002307 p : 3.090841 + px : 1.062558 + py : 1.025976 + dz2 : 0.004264 d : 0.062318 + dxz : 0.013666 + dyz : 0.006239 + dx2y2 : 0.018556 + dxy : 0.019593 + + 1 C s : 2.878540 s : 2.878540 + pz : 0.984228 p : 3.069669 + px : 1.068610 + py : 1.016830 + dz2 : 0.007059 d : 0.088826 + dxz : 0.020919 + dyz : 0.008883 + dx2y2 : 0.026191 + dxy : 0.025774 + + 2 C s : 2.879045 s : 2.879045 + pz : 0.991184 p : 3.065927 + px : 1.054777 + py : 1.019966 + dz2 : 0.006920 d : 0.085895 + dxz : 0.019509 + dyz : 0.009100 + dx2y2 : 0.025914 + dxy : 0.024451 + + 3 C s : 2.879062 s : 2.879062 + pz : 0.991155 p : 3.065859 + px : 1.054751 + py : 1.019953 + dz2 : 0.006919 d : 0.085891 + dxz : 0.019511 + dyz : 0.009096 + dx2y2 : 0.025914 + dxy : 0.024451 + + 4 C s : 2.878545 s : 2.878545 + pz : 0.984239 p : 3.069686 + px : 1.068604 + py : 1.016843 + dz2 : 0.007058 d : 0.088823 + dxz : 0.020915 + dyz : 0.008886 + dx2y2 : 0.026195 + dxy : 0.025770 + + 5 C s : 2.901195 s : 2.901195 + pz : 1.002271 p : 3.090789 + px : 1.062544 + py : 1.025974 + dz2 : 0.004268 d : 0.062330 + dxz : 0.013662 + dyz : 0.006244 + dx2y2 : 0.018569 + dxy : 0.019586 + + 6 H s : 0.905216 s : 0.905216 + pz : 0.023403 p : 0.067490 + px : 0.011558 + py : 0.032529 + + 7 H s : 0.901967 s : 0.901967 + pz : 0.018315 p : 0.067729 + px : 0.028535 + py : 0.020879 + + 8 H s : 0.902210 s : 0.902210 + pz : 0.021835 p : 0.064442 + px : 0.010999 + py : 0.031609 + + 9 H s : 0.903211 s : 0.903211 + pz : 0.022471 p : 0.065487 + px : 0.010846 + py : 0.032170 + + 10 H s : 0.903226 s : 0.903226 + pz : 0.022470 p : 0.065488 + px : 0.010848 + py : 0.032170 + + 11 H s : 0.902219 s : 0.902219 + pz : 0.021836 p : 0.064442 + px : 0.010995 + py : 0.031611 + + 12 H s : 0.901975 s : 0.901975 + pz : 0.018303 p : 0.067726 + px : 0.028562 + py : 0.020860 + + 13 H s : 0.905228 s : 0.905228 + pz : 0.023402 p : 0.067485 + px : 0.011552 + py : 0.032530 + + + + ***************************** + * 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 6.0496 6.0000 -0.0496 3.9104 3.9104 -0.0000 + 1 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000 + 2 C 6.0044 6.0000 -0.0044 3.8819 3.8819 -0.0000 + 3 C 6.0046 6.0000 -0.0046 3.8821 3.8821 -0.0000 + 4 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000 + 5 C 6.0496 6.0000 -0.0496 3.9105 3.9105 0.0000 + 6 H 0.9708 1.0000 0.0292 0.9830 0.9830 -0.0000 + 7 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 + 8 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000 + 9 H 1.0027 1.0000 -0.0027 0.9947 0.9947 0.0000 + 10 H 1.0027 1.0000 -0.0027 0.9947 0.9947 -0.0000 + 11 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000 + 12 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 + 13 H 0.9708 1.0000 0.0292 0.9830 0.9830 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8479 B( 0-C , 3-C ) : 0.1246 B( 0-C , 6-H ) : 0.9473 +B( 0-C , 7-H ) : 0.9430 B( 1-C , 2-C ) : 1.1600 B( 1-C , 8-H ) : 0.9562 +B( 2-C , 3-C ) : 1.6489 B( 2-C , 5-C ) : 0.1245 B( 2-C , 9-H ) : 0.9596 +B( 3-C , 4-C ) : 1.1600 B( 3-C , 10-H ) : 0.9596 B( 4-C , 5-C ) : 1.8480 +B( 4-C , 11-H ) : 0.9562 B( 5-C , 12-H ) : 0.9430 B( 5-C , 13-H ) : 0.9473 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.686 sec +Sum of individual times .... 0.639 sec ( 93.2%) + +SCF preparation .... 0.403 sec ( 58.8%) +Fock matrix formation .... 0.197 sec ( 28.7%) + Startup .... 0.001 sec ( 0.6% of F) + Split-RI-J .... 0.062 sec ( 31.5% of F) + XC integration .... 0.157 sec ( 79.8% of F) + Basis function eval. .... 0.044 sec ( 27.9% of XC) + Density eval. .... 0.018 sec ( 11.6% of XC) + XC-Functional eval. .... 0.010 sec ( 6.1% of XC) + XC-Potential eval. .... 0.025 sec ( 16.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.013 sec ( 2.0%) +Orbital Transformation .... 0.003 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.7%) +SOSCF solution .... 0.013 sec ( 1.9%) +Finished LeanSCF after 0.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.009770870 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.918397518272 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 14 +Number of basis functions ... 124 +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 ... 0.000089 -0.000122 -0.387089 + +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 : -232.9086266478904292 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000191121 -0.000916274 0.000645573 +Nuclear contribution : -0.000675052 0.000922470 -0.000643265 + ----------------------------------------- +Total Dipole Moment : -0.000483931 0.000006196 0.000002308 + ----------------------------------------- +Magnitude (a.u.) : 0.000483976 +Magnitude (Debye) : 0.001230170 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.875768 0.043910 0.041813 +Rotational constants in MHz : 26254.870716 1316.374636 1253.525022 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000481 -0.000057 0.000001 +x,y,z [Debye]: 0.001221 -0.000146 0.000004 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 6.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 25.226 sec (= 0.420 min) +Startup calculation ... 5.960 sec (= 0.099 min) 23.6 % +SCF iterations ... 12.891 sec (= 0.215 min) 51.1 % +Property calculations ... 0.609 sec (= 0.010 min) 2.4 % +SCF Gradient evaluation ... 5.742 sec (= 0.096 min) 22.8 % +Geometry relaxation ... 0.025 sec (= 0.000 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 29 seconds 613 msec diff --git a/Butadien/alt_p_{0,1}/orca_sscc.out b/Butadien/alt_p_{0,1}/orca_sscc.out new file mode 100644 index 0000000..d64958e --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca_sscc.out @@ -0,0 +1,2750 @@ + + ***************** + * 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 15:13:13 2026 + * Host name: algochem-pc1 + * Process ID: 86349 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,1} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.093801 0.113562 -0.337575 + C 1.815285 0.492786 -0.580287 + C 0.643270 -0.193961 -0.080644 + C -0.642987 0.193396 -0.328726 + C -1.815412 -0.493000 0.170674 + C -3.093613 -0.113251 -0.072414 + H 3.318540 -0.773270 0.277779 + H 3.948921 0.674013 -0.743630 + H 1.630294 1.387947 -1.201918 + H 0.815268 -1.091196 0.542484 + H -0.815273 1.090581 -0.951816 + H -1.630900 -1.388234 0.792357 + H -3.949371 -0.673050 0.333189 + H -3.317822 0.773677 -0.687838 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924 + 1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584 + 2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395 + 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 + 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 + 5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843 + 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926 + 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 + 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296 + 9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146 + 10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672 + 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338 + 12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636 + 13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355478926201 0.00000000 0.00000000 + C 2 1 0 1.447371317141 124.69576483 0.00000000 + C 3 2 1 1.366033379615 124.41809069 179.99272602 + C 4 3 2 1.447453007680 124.44129637 179.99979881 + C 5 4 3 1.355396205966 124.68880154 180.00744568 + H 1 2 3 1.102560274843 121.14642161 0.00000000 + H 1 2 3 1.100098268713 121.63821267 179.99770681 + H 2 1 3 1.105422989703 119.01879844 179.99403164 + H 3 2 1 1.105849203831 116.97128478 0.00000000 + H 4 3 2 1.105832056924 118.62587062 0.00000000 + H 5 4 3 1.105431293835 116.28748335 0.00000000 + H 6 5 4 1.100095663374 121.66106569 180.00208939 + H 6 5 4 1.102568661191 121.14836972 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561483950822 0.00000000 0.00000000 + C 2 1 0 2.735135403490 124.69576483 0.00000000 + C 3 2 1 2.581428977267 124.41809069 179.99272602 + C 4 3 2 2.735289776235 124.44129637 179.99979881 + C 5 4 3 2.561327632231 124.68880154 180.00744568 + H 1 2 3 2.083536965593 121.14642161 0.00000000 + H 1 2 3 2.078884448269 121.63821267 179.99770681 + H 2 1 3 2.088946712678 119.01879844 179.99403164 + H 3 2 1 2.089752140655 116.97128478 0.00000000 + H 4 3 2 2.089719737697 118.62587062 0.00000000 + H 5 4 3 2.088962405214 116.28748335 0.00000000 + H 6 5 4 2.078879524891 121.66106569 180.00208939 + H 6 5 4 2.083552813496 121.14836972 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 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H 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 ... 14 +Number of basis functions ... 854 +Number of shells ... 270 +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 ... 4334 + # of shells in Aux-J ... 1002 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4334 + # of shells in Aux-JK ... 1002 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4334 + # of shells in Aux-C ... 1002 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 + => 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 ... 36585 +Shell pairs after pre-screening ... 25803 +Total number of primitive shell pairs ... 68839 +Primitive shell pairs kept ... 39072 + la=0 lb=0: 3820 shell pairs + la=1 lb=0: 6092 shell pairs + la=1 lb=1: 2512 shell pairs + la=2 lb=0: 3768 shell pairs + la=2 lb=1: 3050 shell pairs + la=2 lb=2: 959 shell pairs + la=3 lb=0: 1816 shell pairs + la=3 lb=1: 1462 shell pairs + la=3 lb=2: 886 shell pairs + la=3 lb=3: 230 shell pairs + la=4 lb=0: 466 shell pairs + la=4 lb=1: 370 shell pairs + la=4 lb=2: 242 shell pairs + la=4 lb=3: 112 shell pairs + la=4 lb=4: 18 shell pairs + +Checking whether 4 symmetric matrices of dimension 854 fit in memory +:Max Core in MB = 4096.00 + MB in use = 39.06 + MB left = 4056.94 + MB needed = 11.14 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.408e-05 +Time for diagonalization ... 0.109 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.061 sec +Total time needed ... 0.176 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 65596 +Total number of batches ... 1030 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4685 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 75.6 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 .... 4334 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 44 + Basis Dimension Dim .... 854 + Nuclear Repulsion ENuc .... 192.3986053971 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 43.993206388 + EX = -32.929755536 + EC = -1.398372464 + EX+EC = -34.328127999 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.4 sec +Maximum memory used throughout the entire GUESS-calculation: 64.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -233.0277296639842177 0.00e+00 7.57e-04 2.66e-02 1.38e-01 0.700 2.8 + 2 -233.1010960183986356 -7.34e-02 5.51e-04 1.62e-02 6.86e-02 0.700 3.0 + ***Turning on AO-DIIS*** + 3 -233.1293952332194692 -2.83e-02 2.31e-04 5.37e-03 2.34e-02 0.700 2.8 + 4 -233.1451657741530141 -1.58e-02 3.85e-04 8.14e-03 9.38e-03 0.000 3.3 + 5 -233.1798320481244389 -3.47e-02 9.05e-05 1.71e-03 6.43e-03 0.000 3.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -233.1801886315333547 -3.57e-04 3.30e-05 5.67e-04 1.57e-03 2.9 + *** Restarting incremental Fock matrix formation *** + 7 -233.1802178001848063 -2.92e-05 2.91e-05 5.11e-04 4.42e-04 2.7 + 8 -233.1802043211497164 1.35e-05 1.41e-05 4.04e-04 1.37e-03 2.6 + 9 -233.1802224178974541 -1.81e-05 7.50e-06 1.24e-04 1.25e-04 2.6 + 10 -233.1802218283367267 5.90e-07 3.33e-06 9.75e-05 1.04e-04 3.3 + 11 -233.1802227521319253 -9.24e-07 1.02e-06 1.89e-05 1.72e-05 2.7 + 12 -233.1802227728224182 -2.07e-08 4.74e-07 1.32e-05 2.16e-05 2.0 + 13 -233.1802226775610904 9.53e-08 9.03e-07 3.11e-05 2.92e-06 2.2 + 14 -233.1802226643393681 1.32e-08 4.07e-07 1.24e-05 8.54e-06 2.1 + 15 -233.1802227122702504 -4.79e-08 7.48e-07 1.49e-05 4.82e-06 2.0 + 16 -233.1802226610643913 5.12e-08 5.93e-07 1.69e-05 1.84e-06 1.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -233.18022273168091 Eh -6345.15644 eV + +Components: +Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV +Electronic Energy : -425.57882812881672 Eh -11580.58866 eV +One Electron Energy: -693.27059976271892 Eh -18864.85209 eV +Two Electron Energy: 267.69177163390219 Eh 7284.26343 eV + +Virial components: +Potential Energy : -465.00098626272620 Eh -12653.32012 eV +Kinetic Energy : 231.82076353104532 Eh 6308.16368 eV +Virial Ratio : 2.00586426849747 + +DFT components: +N(Alpha) : 22.000018908211 electrons +N(Beta) : 22.000018908211 electrons +N(Total) : 44.000037816423 electrons +E(X) : -33.675744864490 Eh +E(C) : -1.403883019290 Eh +E(XC) : -35.079627883780 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.1206e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6910e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9259e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5680e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8443e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.9107e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900892 -269.4170 + 1 2.0000 -9.900865 -269.4162 + 2 2.0000 -9.900496 -269.4062 + 3 2.0000 -9.900005 -269.3928 + 4 2.0000 -9.891219 -269.1538 + 5 2.0000 -9.891215 -269.1537 + 6 2.0000 -0.746939 -20.3252 + 7 2.0000 -0.708376 -19.2759 + 8 2.0000 -0.652104 -17.7446 + 9 2.0000 -0.563422 -15.3315 + 10 2.0000 -0.502781 -13.6814 + 11 2.0000 -0.498211 -13.5570 + 12 2.0000 -0.436817 -11.8864 + 13 2.0000 -0.413169 -11.2429 + 14 2.0000 -0.383539 -10.4366 + 15 2.0000 -0.360781 -9.8174 + 16 2.0000 -0.337734 -9.1902 + 17 2.0000 -0.319860 -8.7038 + 18 2.0000 -0.312130 -8.4935 + 19 2.0000 -0.306985 -8.3535 + 20 2.0000 -0.266116 -7.2414 + 21 2.0000 -0.197674 -5.3790 + 22 0.0000 -0.090238 -2.4555 + 23 0.0000 -0.013229 -0.3600 + 24 0.0000 -0.003120 -0.0849 + 25 0.0000 0.001944 0.0529 + 26 0.0000 0.006390 0.1739 + 27 0.0000 0.012008 0.3268 + 28 0.0000 0.027563 0.7500 + 29 0.0000 0.030419 0.8277 + 30 0.0000 0.053898 1.4666 + 31 0.0000 0.054180 1.4743 + 32 0.0000 0.061303 1.6681 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.216302 + 1 C : -0.060421 + 2 C : -0.073227 + 3 C : -0.073364 + 4 C : -0.060254 + 5 C : -0.216332 + 6 H : 0.092088 + 7 H : 0.107782 + 8 H : 0.081950 + 9 H : 0.068136 + 10 H : 0.068139 + 11 H : 0.081949 + 12 H : 0.107799 + 13 H : 0.092054 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.227437 s : 3.227437 + pz : 0.973432 p : 2.922390 + px : 0.963338 + py : 0.985620 + dz2 : 0.003763 d : 0.060726 + dxz : 0.015709 + dyz : 0.006916 + dx2y2 : 0.015217 + dxy : 0.019121 + f0 : 0.000778 f : 0.005324 + f+1 : 0.000511 + f-1 : 0.000259 + f+2 : 0.001039 + f-2 : 0.000760 + f+3 : 0.000934 + f-3 : 0.001043 + g0 : 0.000023 g : 0.000425 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000035 + g-2 : 0.000016 + g+3 : 0.000046 + g-3 : 0.000078 + g+4 : 0.000082 + g-4 : 0.000088 + + 1 C s : 3.165784 s : 3.165784 + pz : 0.939162 p : 2.776733 + px : 0.892449 + py : 0.945123 + dz2 : 0.009064 d : 0.109403 + dxz : 0.030132 + dyz : 0.010172 + dx2y2 : 0.031334 + dxy : 0.028700 + f0 : 0.000821 f : 0.008005 + f+1 : 0.001053 + f-1 : 0.000491 + f+2 : 0.001361 + f-2 : 0.001085 + f+3 : 0.001962 + f-3 : 0.001232 + g0 : 0.000037 g : 0.000495 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000042 + g-2 : 0.000030 + g+3 : 0.000053 + g-3 : 0.000085 + g+4 : 0.000095 + g-4 : 0.000096 + + 2 C s : 3.172427 s : 3.172427 + pz : 0.937639 p : 2.784676 + px : 0.907394 + py : 0.939644 + dz2 : 0.009001 d : 0.107742 + dxz : 0.029872 + dyz : 0.010063 + dx2y2 : 0.030553 + dxy : 0.028253 + f0 : 0.000823 f : 0.007898 + f+1 : 0.001000 + f-1 : 0.000490 + f+2 : 0.001384 + f-2 : 0.001080 + f+3 : 0.001874 + f-3 : 0.001247 + g0 : 0.000036 g : 0.000484 + g+1 : 0.000046 + g-1 : 0.000009 + g+2 : 0.000042 + g-2 : 0.000029 + g+3 : 0.000051 + g-3 : 0.000085 + g+4 : 0.000092 + g-4 : 0.000094 + + 3 C s : 3.172566 s : 3.172566 + pz : 0.937639 p : 2.784674 + px : 0.907371 + py : 0.939664 + dz2 : 0.008998 d : 0.107742 + dxz : 0.029876 + dyz : 0.010064 + dx2y2 : 0.030548 + dxy : 0.028256 + f0 : 0.000823 f : 0.007898 + f+1 : 0.001000 + f-1 : 0.000489 + f+2 : 0.001383 + f-2 : 0.001080 + f+3 : 0.001875 + f-3 : 0.001247 + g0 : 0.000036 g : 0.000484 + g+1 : 0.000046 + g-1 : 0.000009 + g+2 : 0.000042 + g-2 : 0.000029 + g+3 : 0.000051 + g-3 : 0.000085 + g+4 : 0.000092 + g-4 : 0.000094 + + 4 C s : 3.165615 s : 3.165615 + pz : 0.939156 p : 2.776734 + px : 0.892465 + py : 0.945114 + dz2 : 0.009064 d : 0.109403 + dxz : 0.030124 + dyz : 0.010178 + dx2y2 : 0.031351 + dxy : 0.028686 + f0 : 0.000821 f : 0.008005 + f+1 : 0.001053 + f-1 : 0.000491 + f+2 : 0.001360 + f-2 : 0.001086 + f+3 : 0.001963 + f-3 : 0.001231 + g0 : 0.000037 g : 0.000495 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000043 + g-2 : 0.000030 + g+3 : 0.000053 + g-3 : 0.000085 + g+4 : 0.000095 + g-4 : 0.000096 + + 5 C s : 3.227470 s : 3.227470 + pz : 0.973400 p : 2.922371 + px : 0.963390 + py : 0.985580 + dz2 : 0.003768 d : 0.060742 + dxz : 0.015702 + dyz : 0.006924 + dx2y2 : 0.015238 + dxy : 0.019110 + f0 : 0.000778 f : 0.005324 + f+1 : 0.000512 + f-1 : 0.000259 + f+2 : 0.001038 + f-2 : 0.000760 + f+3 : 0.000935 + f-3 : 0.001042 + g0 : 0.000023 g : 0.000425 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000035 + g-2 : 0.000016 + g+3 : 0.000046 + g-3 : 0.000078 + g+4 : 0.000082 + g-4 : 0.000088 + + 6 H s : 0.858959 s : 0.858959 + pz : 0.017621 p : 0.045128 + px : 0.010865 + py : 0.016641 + dz2 : 0.000933 d : 0.003796 + dxz : 0.000529 + dyz : 0.000691 + dx2y2 : 0.000689 + dxy : 0.000953 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000004 + + 7 H s : 0.844203 s : 0.844203 + pz : 0.016937 p : 0.044216 + px : 0.013017 + py : 0.014263 + dz2 : 0.000525 d : 0.003771 + dxz : 0.000875 + dyz : 0.000479 + dx2y2 : 0.001161 + dxy : 0.000730 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000006 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000008 + f-3 : 0.000002 + + 8 H s : 0.870170 s : 0.870170 + pz : 0.016476 p : 0.043994 + px : 0.011855 + py : 0.015662 + dz2 : 0.000964 d : 0.003857 + dxz : 0.000570 + dyz : 0.000613 + dx2y2 : 0.000685 + dxy : 0.001025 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + 9 H s : 0.882969 s : 0.882969 + pz : 0.016954 p : 0.044886 + px : 0.011556 + py : 0.016375 + dz2 : 0.000996 d : 0.003979 + dxz : 0.000584 + dyz : 0.000641 + dx2y2 : 0.000704 + dxy : 0.001055 + f0 : 0.000001 f : 0.000030 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + 10 H s : 0.882959 s : 0.882959 + pz : 0.016955 p : 0.044892 + px : 0.011562 + py : 0.016375 + dz2 : 0.000996 d : 0.003980 + dxz : 0.000584 + dyz : 0.000640 + dx2y2 : 0.000705 + dxy : 0.001055 + f0 : 0.000001 f : 0.000030 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + 11 H s : 0.870169 s : 0.870169 + pz : 0.016478 p : 0.043996 + px : 0.011852 + py : 0.015666 + dz2 : 0.000964 d : 0.003857 + dxz : 0.000570 + dyz : 0.000613 + dx2y2 : 0.000684 + dxy : 0.001026 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000003 + + 12 H s : 0.844192 s : 0.844192 + pz : 0.016933 p : 0.044210 + px : 0.013016 + py : 0.014260 + dz2 : 0.000524 d : 0.003771 + dxz : 0.000876 + dyz : 0.000479 + dx2y2 : 0.001161 + dxy : 0.000731 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000006 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000008 + f-3 : 0.000002 + + 13 H s : 0.858992 s : 0.858992 + pz : 0.017621 p : 0.045129 + px : 0.010866 + py : 0.016642 + dz2 : 0.000933 d : 0.003796 + dxz : 0.000529 + dyz : 0.000691 + dx2y2 : 0.000689 + dxy : 0.000954 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.263033 + 1 C : 0.044426 + 2 C : 0.077129 + 3 C : 0.077150 + 4 C : 0.044453 + 5 C : 0.263005 + 6 H : -0.109495 + 7 H : -0.112168 + 8 H : -0.083071 + 9 H : -0.079864 + 10 H : -0.079886 + 11 H : -0.083082 + 12 H : -0.112152 + 13 H : -0.109478 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.627267 s : 2.627267 + pz : 0.838287 p : 2.743999 + px : 1.002703 + py : 0.903009 + dz2 : 0.023104 d : 0.333515 + dxz : 0.075173 + dyz : 0.034231 + dx2y2 : 0.093595 + dxy : 0.107413 + f0 : 0.003490 f : 0.030478 + f+1 : 0.003785 + f-1 : 0.000619 + f+2 : 0.004113 + f-2 : 0.003897 + f+3 : 0.007804 + f-3 : 0.006771 + g0 : 0.000172 g : 0.001708 + g+1 : 0.000278 + g-1 : 0.000057 + g+2 : 0.000115 + g-2 : 0.000167 + g+3 : 0.000160 + g-3 : 0.000201 + g+4 : 0.000349 + g-4 : 0.000208 + + 1 C s : 2.615009 s : 2.615009 + pz : 0.835087 p : 2.747079 + px : 1.015121 + py : 0.896872 + dz2 : 0.044046 d : 0.542155 + dxz : 0.130994 + dyz : 0.060117 + dx2y2 : 0.157369 + dxy : 0.149628 + f0 : 0.004088 f : 0.048802 + f+1 : 0.007771 + f-1 : 0.001191 + f+2 : 0.005930 + f-2 : 0.006918 + f+3 : 0.014364 + f-3 : 0.008539 + g0 : 0.000286 g : 0.002530 + g+1 : 0.000360 + g-1 : 0.000079 + g+2 : 0.000135 + g-2 : 0.000265 + g+3 : 0.000292 + g-3 : 0.000273 + g+4 : 0.000479 + g-4 : 0.000363 + + 2 C s : 2.608345 s : 2.608345 + pz : 0.831873 p : 2.733704 + px : 1.008019 + py : 0.893811 + dz2 : 0.043739 d : 0.529370 + dxz : 0.125547 + dyz : 0.061938 + dx2y2 : 0.154697 + dxy : 0.143449 + f0 : 0.004084 f : 0.048955 + f+1 : 0.007678 + f-1 : 0.001261 + f+2 : 0.006083 + f-2 : 0.006892 + f+3 : 0.014500 + f-3 : 0.008456 + g0 : 0.000284 g : 0.002498 + g+1 : 0.000352 + g-1 : 0.000080 + g+2 : 0.000142 + g-2 : 0.000243 + g+3 : 0.000285 + g-3 : 0.000274 + g+4 : 0.000482 + g-4 : 0.000355 + + 3 C s : 2.608344 s : 2.608344 + pz : 0.831852 p : 2.733660 + px : 1.008022 + py : 0.893786 + dz2 : 0.043735 d : 0.529398 + dxz : 0.125570 + dyz : 0.061918 + dx2y2 : 0.154701 + dxy : 0.143473 + f0 : 0.004084 f : 0.048949 + f+1 : 0.007677 + f-1 : 0.001259 + f+2 : 0.006081 + f-2 : 0.006890 + f+3 : 0.014502 + f-3 : 0.008454 + g0 : 0.000284 g : 0.002498 + g+1 : 0.000353 + g-1 : 0.000080 + g+2 : 0.000142 + g-2 : 0.000243 + g+3 : 0.000285 + g-3 : 0.000274 + g+4 : 0.000482 + g-4 : 0.000356 + + 4 C s : 2.615014 s : 2.615014 + pz : 0.835091 p : 2.747076 + px : 1.015105 + py : 0.896880 + dz2 : 0.044035 d : 0.542123 + dxz : 0.130965 + dyz : 0.060145 + dx2y2 : 0.157390 + dxy : 0.149588 + f0 : 0.004087 f : 0.048804 + f+1 : 0.007774 + f-1 : 0.001189 + f+2 : 0.005926 + f-2 : 0.006924 + f+3 : 0.014373 + f-3 : 0.008531 + g0 : 0.000286 g : 0.002530 + g+1 : 0.000360 + g-1 : 0.000079 + g+2 : 0.000135 + g-2 : 0.000265 + g+3 : 0.000291 + g-3 : 0.000273 + g+4 : 0.000480 + g-4 : 0.000362 + + 5 C s : 2.627252 s : 2.627252 + pz : 0.838268 p : 2.743985 + px : 1.002723 + py : 0.902993 + dz2 : 0.023124 d : 0.333567 + dxz : 0.075139 + dyz : 0.034268 + dx2y2 : 0.093689 + dxy : 0.107348 + f0 : 0.003487 f : 0.030482 + f+1 : 0.003790 + f-1 : 0.000619 + f+2 : 0.004111 + f-2 : 0.003899 + f+3 : 0.007811 + f-3 : 0.006765 + g0 : 0.000172 g : 0.001708 + g+1 : 0.000278 + g-1 : 0.000057 + g+2 : 0.000115 + g-2 : 0.000167 + g+3 : 0.000160 + g-3 : 0.000201 + g+4 : 0.000349 + g-4 : 0.000209 + + 6 H s : 0.811576 s : 0.811576 + pz : 0.082465 p : 0.238259 + px : 0.056309 + py : 0.099484 + dz2 : 0.012114 d : 0.058069 + dxz : 0.007576 + dyz : 0.012882 + dx2y2 : 0.010864 + dxy : 0.014633 + f0 : 0.000101 f : 0.001591 + f+1 : 0.000054 + f-1 : 0.000421 + f+2 : 0.000247 + f-2 : 0.000316 + f+3 : 0.000241 + f-3 : 0.000210 + + 7 H s : 0.814167 s : 0.814167 + pz : 0.073937 p : 0.238498 + px : 0.086546 + py : 0.078015 + dz2 : 0.008065 d : 0.057902 + dxz : 0.012446 + dyz : 0.007001 + dx2y2 : 0.017682 + dxy : 0.012708 + f0 : 0.000098 f : 0.001600 + f+1 : 0.000278 + f-1 : 0.000109 + f+2 : 0.000207 + f-2 : 0.000247 + f+3 : 0.000410 + f-3 : 0.000251 + + 8 H s : 0.794457 s : 0.794457 + pz : 0.077803 p : 0.227882 + px : 0.052711 + py : 0.097368 + dz2 : 0.011850 d : 0.059124 + dxz : 0.007611 + dyz : 0.013702 + dx2y2 : 0.011107 + dxy : 0.014853 + f0 : 0.000107 f : 0.001609 + f+1 : 0.000042 + f-1 : 0.000419 + f+2 : 0.000261 + f-2 : 0.000325 + f+3 : 0.000252 + f-3 : 0.000202 + + 9 H s : 0.790740 s : 0.790740 + pz : 0.078715 p : 0.228012 + px : 0.051117 + py : 0.098180 + dz2 : 0.012088 d : 0.059492 + dxz : 0.007607 + dyz : 0.013770 + dx2y2 : 0.011045 + dxy : 0.014983 + f0 : 0.000110 f : 0.001620 + f+1 : 0.000040 + f-1 : 0.000430 + f+2 : 0.000257 + f-2 : 0.000327 + f+3 : 0.000256 + f-3 : 0.000200 + + 10 H s : 0.790730 s : 0.790730 + pz : 0.078719 p : 0.228038 + px : 0.051129 + py : 0.098190 + dz2 : 0.012087 d : 0.059499 + dxz : 0.007608 + dyz : 0.013771 + dx2y2 : 0.011048 + dxy : 0.014984 + f0 : 0.000110 f : 0.001620 + f+1 : 0.000040 + f-1 : 0.000430 + f+2 : 0.000258 + f-2 : 0.000327 + f+3 : 0.000256 + f-3 : 0.000200 + + 11 H s : 0.794475 s : 0.794475 + pz : 0.077805 p : 0.227878 + px : 0.052698 + py : 0.097374 + dz2 : 0.011851 d : 0.059121 + dxz : 0.007611 + dyz : 0.013703 + dx2y2 : 0.011102 + dxy : 0.014855 + f0 : 0.000107 f : 0.001609 + f+1 : 0.000042 + f-1 : 0.000419 + f+2 : 0.000261 + f-2 : 0.000325 + f+3 : 0.000252 + f-3 : 0.000202 + + 12 H s : 0.814163 s : 0.814163 + pz : 0.073917 p : 0.238490 + px : 0.086587 + py : 0.077985 + dz2 : 0.008056 d : 0.057899 + dxz : 0.012458 + dyz : 0.006989 + dx2y2 : 0.017680 + dxy : 0.012717 + f0 : 0.000098 f : 0.001600 + f+1 : 0.000278 + f-1 : 0.000109 + f+2 : 0.000207 + f-2 : 0.000246 + f+3 : 0.000411 + f-3 : 0.000251 + + 13 H s : 0.811555 s : 0.811555 + pz : 0.082467 p : 0.238262 + px : 0.056302 + py : 0.099493 + dz2 : 0.012115 d : 0.058070 + dxz : 0.007576 + dyz : 0.012884 + dx2y2 : 0.010859 + dxy : 0.014636 + f0 : 0.000101 f : 0.001591 + f+1 : 0.000054 + f-1 : 0.000421 + f+2 : 0.000247 + f-2 : 0.000316 + f+3 : 0.000241 + f-3 : 0.000210 + + + + ***************************** + * 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 6.2163 6.0000 -0.2163 3.9073 3.9073 0.0000 + 1 C 6.0604 6.0000 -0.0604 3.9487 3.9487 -0.0000 + 2 C 6.0732 6.0000 -0.0732 3.9677 3.9677 -0.0000 + 3 C 6.0734 6.0000 -0.0734 3.9677 3.9677 0.0000 + 4 C 6.0603 6.0000 -0.0603 3.9486 3.9486 -0.0000 + 5 C 6.2163 6.0000 -0.2163 3.9074 3.9074 -0.0000 + 6 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000 + 7 H 0.8922 1.0000 0.1078 1.0238 1.0238 0.0000 + 8 H 0.9180 1.0000 0.0820 1.0361 1.0361 -0.0000 + 9 H 0.9319 1.0000 0.0681 1.0479 1.0479 -0.0000 + 10 H 0.9319 1.0000 0.0681 1.0479 1.0479 0.0000 + 11 H 0.9181 1.0000 0.0819 1.0360 1.0360 -0.0000 + 12 H 0.8922 1.0000 0.1078 1.0237 1.0237 -0.0000 + 13 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7200 B( 0-C , 6-H ) : 0.9964 B( 0-C , 7-H ) : 0.9826 +B( 1-C , 2-C ) : 1.1587 B( 1-C , 8-H ) : 0.9895 B( 2-C , 3-C ) : 1.6230 +B( 2-C , 9-H ) : 0.9913 B( 3-C , 4-C ) : 1.1586 B( 3-C , 10-H ) : 0.9914 +B( 4-C , 5-C ) : 1.7201 B( 4-C , 11-H ) : 0.9895 B( 5-C , 12-H ) : 0.9826 +B( 5-C , 13-H ) : 0.9965 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 45 sec + +Total time .... 45.086 sec +Sum of individual times .... 43.457 sec ( 96.4%) + +SCF preparation .... 0.634 sec ( 1.4%) +Fock matrix formation .... 35.427 sec ( 78.6%) + Startup .... 0.147 sec ( 0.4% of F) + Split-RI-J .... 26.463 sec ( 74.7% of F) + XC integration .... 9.141 sec ( 25.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.151 sec ( 12.6% of XC) + Density eval. .... 1.983 sec ( 21.7% of XC) + XC-Functional eval. .... 0.055 sec ( 0.6% of XC) + XC-Potential eval. .... 3.290 sec ( 36.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.837 sec ( 1.9%) +Total Energy calculation .... 0.388 sec ( 0.9%) +Population analysis .... 0.221 sec ( 0.5%) +Orbital Transformation .... 0.565 sec ( 1.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.460 sec ( 5.5%) +SOSCF solution .... 2.924 sec ( 6.5%) +Finished LeanSCF after 45.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 82.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 854 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 14 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0001, -0.0001, -0.3871) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.4 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec) + +Property integrals calculated in 2.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 84.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -233.180222731681 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 854 +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 ... 0.000089 -0.000121 -0.387088 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 42 perturbations) +Nucleus-orbit perturbations ... YES ( 18 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 42 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 18 +Total number of triplet perturbations ... 42 +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 ... 854 +Dimension of the CPSCF-problem ... 18304 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 18 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.3148e-17 ( 0.5 sec 18/ 18 done) + +CP-SCF equations solved in 0.5 sec +Response densities calculated in 0.4 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 854 +Dimension of the CPSCF-problem ... 18304 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 42 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5051e-01 ( 6.1 sec 0/ 42 done) + ITERATION 1: ||err||_max = 1.0679e-01 ( 7.3 sec 0/ 42 done) + ITERATION 2: ||err||_max = 3.6898e-02 ( 6.5 sec 0/ 42 done) + ITERATION 3: ||err||_max = 7.2780e-03 ( 5.2 sec 0/ 42 done) + ITERATION 4: ||err||_max = 1.1413e-03 ( 6.8 sec 13/ 42 done) + ITERATION 5: ||err||_max = 1.7126e-04 ( 4.5 sec 38/ 42 done) + ITERATION 6: ||err||_max = 2.9699e-05 ( 0.8 sec 42/ 42 done) + +CP-SCF equations solved in 37.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 538.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 854 +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 ... 0.000089 -0.000121 -0.387088 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 8 nuclei, 20 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 : -233.1802227316809137 Eh +Basis : AO + X Y Z +Electronic contribution: 0.000409831 -0.000949677 0.000666103 +Nuclear contribution : -0.000676416 0.000921388 -0.000644353 + ----------------------------------------- +Total Dipole Moment : -0.000266584 -0.000028289 0.000021751 + ----------------------------------------- +Magnitude (a.u.) : 0.000268962 +Magnitude (Debye) : 0.000683647 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.875768 0.043910 0.041813 +Rotational constants in MHz : 26254.863441 1316.374549 1253.524926 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000269 0.000006 0.000002 +x,y,z [Debye]: 0.000683 0.000015 0.000005 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 20 + ---- + Number of nuclear pairs to calculate DSO terms: 20 + Number of nuclear pairs to calculate PSO terms: 20 + Number of nuclear pairs to calculate FC terms: 20 + Number of nuclear pairs to calculate SD terms: 20 + Number of nuclear pairs to calculate SD/FC terms: 20 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.9 sec) + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 7 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.8651 7.8001 -5.4283 + 0.1338 0.5963 -5.1768 + -0.0753 -5.3088 -3.1063 +Paramagnetic contribution to J (Hz): + 8.0576 -6.5813 4.5528 + -0.0161 0.5132 3.5439 + -0.0313 3.6569 3.0353 +Fermi-contact contribution to J (Hz): + 2.6042 0.0000 0.0000 + 0.0000 2.6042 0.0000 + 0.0000 0.0000 2.6042 +Spin-dipolar contribution to J (Hz): + 0.8248 0.8761 -0.6293 + -1.0409 0.3706 -0.3474 + 0.7092 -0.3816 0.1010 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0804 0.2040 -0.0454 + 0.2040 0.1550 2.4103 + -0.0454 2.4103 1.9260 + +Total spin-spin coupling tensor J (Hz): + 1.5411 2.2989 -1.5502 + -0.7192 4.2393 0.4300 + 0.5572 0.3769 4.5603 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -8.170 -6.624 4.419 iso= -3.458 + J[6,7](PSO) 8.311 5.457 -2.162 iso= 3.869 + J[6,7](FC) 2.604 2.604 2.604 iso= 2.604 + J[6,7](SD) 0.831 -0.140 0.606 iso= 0.432 + J[6,7](SD/FC) -2.094 3.524 -1.430 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) 1.482 4.821 4.038 iso= 3.447 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4649 -2.3145 1.6037 + -2.9359 -1.5136 -2.5094 + 2.0371 -2.5195 -3.4562 +Paramagnetic contribution to J (Hz): + 4.4518 2.0294 -1.4096 + 2.5682 0.9620 2.6910 + -1.7853 2.6999 3.0255 +Fermi-contact contribution to J (Hz): + 17.8188 0.0000 0.0000 + 0.0000 17.8188 0.0000 + 0.0000 0.0000 17.8188 +Spin-dipolar contribution to J (Hz): + 0.3768 0.0190 -0.0210 + 0.1032 0.1214 -0.1180 + -0.0799 -0.1163 0.0375 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3037 0.1243 -0.0541 + 0.1243 0.7219 -0.2004 + -0.0541 -0.2004 0.5819 + +Total spin-spin coupling tensor J (Hz): + 16.8789 -0.1418 0.1190 + -0.1402 18.1105 -0.1368 + 0.1177 -0.1363 18.0075 + + Diagonalized JT*J matrix: + + J[6,8](DSO) -5.232 -5.180 0.977 iso= -3.145 + J[6,8](PSO) 5.101 4.880 -1.541 iso= 2.813 + J[6,8](FC) 17.819 17.819 17.819 iso= 17.819 + J[6,8](SD) 0.395 -0.045 0.186 iso= 0.179 + J[6,8](SD/FC) -1.229 0.440 0.790 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) 16.854 17.913 18.230 iso= 17.666 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8943 -1.8161 1.2402 + 2.9506 0.0900 0.7674 + -2.0869 0.8489 0.7047 +Paramagnetic contribution to J (Hz): + -2.1611 2.0087 -1.3933 + -2.8532 -0.5235 -0.7200 + 2.0003 -0.8031 -1.0984 +Fermi-contact contribution to J (Hz): + -0.7916 0.0000 0.0000 + 0.0000 -0.7916 0.0000 + 0.0000 0.0000 -0.7916 +Spin-dipolar contribution to J (Hz): + 0.0130 0.1072 -0.0749 + -0.1105 -0.0017 -0.0040 + 0.0766 -0.0076 -0.0060 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6990 0.1430 -0.1124 + 0.1430 -0.4451 0.2523 + -0.1124 0.2523 -0.2536 + +Total spin-spin coupling tensor J (Hz): + 0.6536 0.4428 -0.3404 + 0.1298 -1.6720 0.2957 + -0.1225 0.2905 -1.4449 + + Diagonalized JT*J matrix: + + J[6,9](DSO) 2.880 1.262 -0.453 iso= 1.230 + J[6,9](PSO) -2.150 -1.625 -0.008 iso= -1.261 + J[6,9](FC) -0.792 -0.792 -0.792 iso= -0.792 + J[6,9](SD) 0.013 -0.010 0.002 iso= 0.002 + J[6,9](SD/FC) 0.695 -0.080 -0.615 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,9](Total) 0.646 -1.245 -1.865 iso= -0.821 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6461 -1.2743 0.8687 + -1.4366 -1.2337 -0.4188 + 0.9814 -0.4213 -1.5918 +Paramagnetic contribution to J (Hz): + 0.7370 1.2177 -0.8319 + 1.3767 1.2471 0.3622 + -0.9424 0.3647 1.5615 +Fermi-contact contribution to J (Hz): + 0.7704 0.0000 0.0000 + 0.0000 0.7704 0.0000 + 0.0000 0.0000 0.7704 +Spin-dipolar contribution to J (Hz): + 0.2042 -0.0351 0.0208 + 0.0185 0.1465 -0.1046 + -0.0167 -0.1036 0.0698 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5759 -0.1387 0.1085 + -0.1387 0.3541 -0.1726 + 0.1085 -0.1726 0.2216 + +Total spin-spin coupling tensor J (Hz): + 0.4897 -0.2305 0.1662 + -0.1800 1.2845 -0.3338 + 0.1309 -0.3328 1.0316 + + Diagonalized JT*J matrix: + + J[6,10](DSO) -1.342 -1.869 -0.261 iso= -1.157 + J[6,10](PSO) 1.402 1.800 0.344 iso= 1.182 + J[6,10](FC) 0.770 0.770 0.770 iso= 0.770 + J[6,10](SD) 0.202 -0.003 0.222 iso= 0.140 + J[6,10](SD/FC) -0.602 0.103 0.498 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,10](Total) 0.431 0.802 1.573 iso= 0.935 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4690 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4766 0.8364 -0.6554 + -4.9593 -2.3122 0.5454 + 3.3904 0.4452 -2.0231 +Paramagnetic contribution to J (Hz): + -1.8073 -1.6477 1.2018 + 4.5994 1.5833 -0.3653 + -3.1590 -0.2572 1.4082 +Fermi-contact contribution to J (Hz): + 10.6192 0.0000 0.0000 + 0.0000 10.6192 0.0000 + 0.0000 0.0000 10.6192 +Spin-dipolar contribution to J (Hz): + 0.1479 0.2813 -0.2005 + -0.3815 -0.0139 -0.0831 + 0.2609 -0.0948 -0.0808 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2591 0.2203 -0.1454 + 0.2203 0.1150 0.0258 + -0.1454 0.0258 0.1442 + +Total spin-spin coupling tensor J (Hz): + 11.1773 -0.3097 0.2004 + -0.5211 9.9914 0.1227 + 0.3469 0.1190 10.0677 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -3.653 -1.654 3.448 iso= -0.620 + J[7,8](PSO) 2.520 1.174 -2.510 iso= 0.395 + J[7,8](FC) 10.619 10.619 10.619 iso= 10.619 + J[7,8](SD) 0.023 -0.142 0.173 iso= 0.018 + J[7,8](SD/FC) 0.223 0.159 -0.382 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,8](Total) 9.732 10.156 11.349 iso= 10.412 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8197 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0353 1.0350 -0.7515 + 2.6285 -1.7216 -0.7359 + -1.8633 -0.7082 -2.1843 +Paramagnetic contribution to J (Hz): + 1.1231 -0.9343 0.6773 + -2.5186 1.5782 0.7397 + 1.7827 0.7122 2.0476 +Fermi-contact contribution to J (Hz): + -0.8659 0.0000 0.0000 + 0.0000 -0.8659 0.0000 + 0.0000 0.0000 -0.8659 +Spin-dipolar contribution to J (Hz): + 0.0074 -0.0908 0.0632 + 0.0784 0.0107 -0.0113 + -0.0550 -0.0083 0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1286 -0.2730 0.1984 + -0.2730 -0.0041 0.2007 + 0.1984 0.2007 0.1325 + +Total spin-spin coupling tensor J (Hz): + -0.8993 -0.2630 0.1874 + -0.0847 -1.0027 0.1932 + 0.0628 0.1964 -0.8667 + + Diagonalized JT*J matrix: + + J[7,9](DSO) -2.711 -2.901 0.670 iso= -1.647 + J[7,9](PSO) 2.576 2.833 -0.660 iso= 1.583 + J[7,9](FC) -0.866 -0.866 -0.866 iso= -0.866 + J[7,9](SD) -0.003 0.016 0.009 iso= 0.007 + J[7,9](SD/FC) 0.276 0.142 -0.419 iso= -0.000 + --------------- --------------- --------------- --------------- + J[7,9](Total) -0.728 -0.776 -1.265 iso= -0.923 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7869 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5358 0.5225 -0.3968 + -1.2194 -1.5148 0.1580 + 0.8188 0.1278 -1.4221 +Paramagnetic contribution to J (Hz): + -0.3970 -0.5378 0.4041 + 1.2049 1.4987 -0.1872 + -0.8121 -0.1570 1.3840 +Fermi-contact contribution to J (Hz): + 0.7662 0.0000 0.0000 + 0.0000 0.7662 0.0000 + 0.0000 0.0000 0.7662 +Spin-dipolar contribution to J (Hz): + -0.0766 0.1884 -0.1300 + -0.1859 -0.0559 0.0478 + 0.1315 0.0412 -0.0233 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2477 0.1765 -0.1174 + 0.1765 0.1308 -0.0269 + -0.1174 -0.0269 0.1171 + +Total spin-spin coupling tensor J (Hz): + 0.5807 0.3496 -0.2401 + -0.0239 0.8249 -0.0084 + 0.0208 -0.0149 0.8219 + + Diagonalized JT*J matrix: + + J[7,10](DSO) 0.550 -1.319 -1.633 iso= -0.800 + J[7,10](PSO) -0.417 1.260 1.642 iso= 0.829 + J[7,10](FC) 0.766 0.766 0.766 iso= 0.766 + J[7,10](SD) -0.078 0.008 -0.085 iso= -0.052 + J[7,10](SD/FC) -0.337 0.096 0.241 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,10](Total) 0.485 0.812 0.930 iso= 0.742 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1390 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8540 0.9429 -0.6394 + 1.0479 -0.2321 -3.1871 + -0.7125 -3.1848 -2.5370 +Paramagnetic contribution to J (Hz): + 5.6092 -0.6953 0.4662 + -0.8074 0.2079 3.0103 + 0.5442 3.0078 2.3918 +Fermi-contact contribution to J (Hz): + 12.0832 0.0000 0.0000 + 0.0000 12.0832 0.0000 + 0.0000 0.0000 12.0832 +Spin-dipolar contribution to J (Hz): + -0.0176 -0.0449 0.0320 + -0.0317 -0.0624 0.0631 + 0.0228 0.0633 -0.0174 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4251 -0.4698 0.3447 + -0.4698 0.1450 0.2147 + 0.3447 0.2147 0.2801 + +Total spin-spin coupling tensor J (Hz): + 11.3956 -0.2671 0.2034 + -0.2610 12.1415 0.1009 + 0.1992 0.1011 12.2008 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -3.873 0.019 -4.770 iso= -2.874 + J[8,9](PSO) 3.888 -0.177 4.498 iso= 2.736 + J[8,9](FC) 12.083 12.083 12.083 iso= 12.083 + J[8,9](SD) -0.064 -0.061 0.027 iso= -0.032 + J[8,9](SD/FC) -0.775 0.338 0.438 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 11.259 12.202 12.276 iso= 11.913 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4762 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1661 2.8915 -2.0450 + -2.0463 0.3348 0.9431 + 1.4013 0.8571 1.0124 +Paramagnetic contribution to J (Hz): + -2.3924 -2.7768 1.9449 + 2.2277 -0.7874 -0.8941 + -1.5479 -0.8070 -1.4227 +Fermi-contact contribution to J (Hz): + -0.6596 0.0000 0.0000 + 0.0000 -0.6596 0.0000 + 0.0000 0.0000 -0.6596 +Spin-dipolar contribution to J (Hz): + 0.0497 -0.1062 0.0729 + 0.1057 0.0231 -0.0267 + -0.0746 -0.0232 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7138 0.1441 -0.1143 + 0.1441 -0.4377 0.2115 + -0.1143 0.2115 -0.2762 + +Total spin-spin coupling tensor J (Hz): + 0.8776 0.1526 -0.1415 + 0.4312 -1.5267 0.2338 + -0.3355 0.2384 -1.3412 + + Diagonalized JT*J matrix: + + J[8,10](DSO) 3.115 1.635 -0.236 iso= 1.504 + J[8,10](PSO) -2.360 -2.013 -0.229 iso= -1.534 + J[8,10](FC) -0.660 -0.660 -0.660 iso= -0.660 + J[8,10](SD) 0.049 -0.013 0.041 iso= 0.026 + J[8,10](SD/FC) 0.685 -0.131 -0.554 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 0.828 -1.181 -1.637 iso= -0.663 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7244 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6386 1.1600 -0.8121 + 1.1598 -0.5180 -0.8997 + -0.8120 -0.8997 -1.1361 +Paramagnetic contribution to J (Hz): + 1.6633 -1.0944 0.7648 + -1.0942 0.5278 0.8461 + 0.7647 0.8461 1.1089 +Fermi-contact contribution to J (Hz): + 0.1572 0.0000 0.0000 + 0.0000 0.1572 0.0000 + 0.0000 0.0000 0.1572 +Spin-dipolar contribution to J (Hz): + 0.0172 0.0019 -0.0012 + 0.0017 0.0143 0.0033 + -0.0011 0.0033 0.0169 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2104 -0.0241 0.0225 + -0.0241 0.1018 0.0109 + 0.0225 0.0109 0.1086 + +Total spin-spin coupling tensor J (Hz): + -0.0113 0.0434 -0.0261 + 0.0432 0.2831 -0.0394 + -0.0259 -0.0394 0.2555 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -2.020 -1.778 0.505 iso= -1.098 + J[8,11](PSO) 2.021 1.713 -0.434 iso= 1.100 + J[8,11](FC) 0.157 0.157 0.157 iso= 0.157 + J[8,11](SD) 0.016 0.019 0.013 iso= 0.016 + J[8,11](SD/FC) -0.194 0.117 0.077 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -0.019 0.228 0.319 iso= 0.176 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1067 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7005 -2.7127 1.8882 + -2.7122 -1.1262 -2.6416 + 1.8879 -2.6416 -3.1682 +Paramagnetic contribution to J (Hz): + 4.6397 2.4035 -1.6764 + 2.4032 0.6116 2.8034 + -1.6762 2.8034 2.7612 +Fermi-contact contribution to J (Hz): + 15.5065 0.0000 0.0000 + 0.0000 15.5065 0.0000 + 0.0000 0.0000 15.5065 +Spin-dipolar contribution to J (Hz): + 0.3198 0.0502 -0.0416 + 0.0501 0.1274 -0.1102 + -0.0416 -0.1103 0.0484 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2741 0.2306 -0.1289 + 0.2306 0.7045 -0.1998 + -0.1289 -0.1998 0.5700 + +Total spin-spin coupling tensor J (Hz): + 14.4913 -0.0283 0.0412 + -0.0283 15.8238 -0.1482 + 0.0412 -0.1483 15.7178 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -4.910 -4.979 0.893 iso= -2.998 + J[9,10](PSO) 4.824 4.688 -1.500 iso= 2.671 + J[9,10](FC) 15.506 15.506 15.506 iso= 15.506 + J[9,10](SD) 0.324 -0.029 0.201 iso= 0.165 + J[9,10](SD/FC) -1.255 0.427 0.829 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 14.490 15.614 15.930 iso= 15.344 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4768 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1649 -2.0463 1.4013 + 2.8903 0.3338 0.8569 + -2.0441 0.9428 1.0113 +Paramagnetic contribution to J (Hz): + -2.3917 2.2274 -1.5477 + -2.7759 -0.7862 -0.8067 + 1.9442 -0.8938 -1.4214 +Fermi-contact contribution to J (Hz): + -0.6591 0.0000 0.0000 + 0.0000 -0.6591 0.0000 + 0.0000 0.0000 -0.6591 +Spin-dipolar contribution to J (Hz): + 0.0496 0.1054 -0.0744 + -0.1060 0.0232 -0.0232 + 0.0727 -0.0267 0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7132 0.1437 -0.1140 + 0.1437 -0.4373 0.2112 + -0.1140 0.2112 -0.2760 + +Total spin-spin coupling tensor J (Hz): + 0.8770 0.4302 -0.3348 + 0.1521 -1.5256 0.2382 + -0.1412 0.2336 -1.3404 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 3.095 1.634 -0.219 iso= 1.503 + J[9,11](PSO) -2.347 -2.011 -0.241 iso= -1.533 + J[9,11](FC) -0.659 -0.659 -0.659 iso= -0.659 + J[9,11](SD) 0.050 -0.013 0.041 iso= 0.026 + J[9,11](SD/FC) 0.689 -0.131 -0.558 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 0.827 -1.180 -1.636 iso= -0.663 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7875 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5352 -1.2197 0.8191 + 0.5213 -1.5150 0.1276 + -0.3960 0.1577 -1.4225 +Paramagnetic contribution to J (Hz): + -0.3965 1.2052 -0.8123 + -0.5367 1.4989 -0.1568 + 0.4033 -0.1869 1.3844 +Fermi-contact contribution to J (Hz): + 0.7656 0.0000 0.0000 + 0.0000 0.7656 0.0000 + 0.0000 0.0000 0.7656 +Spin-dipolar contribution to J (Hz): + -0.0768 -0.1857 0.1314 + 0.1882 -0.0560 0.0413 + -0.1299 0.0478 -0.0233 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2474 0.1764 -0.1173 + 0.1764 0.1304 -0.0269 + -0.1173 -0.0269 0.1169 + +Total spin-spin coupling tensor J (Hz): + 0.5801 -0.0239 0.0208 + 0.3492 0.8239 -0.0148 + -0.2398 -0.0083 0.8211 + + Diagonalized JT*J matrix: + + J[9,12](DSO) 0.132 -1.319 -1.215 iso= -0.801 + J[9,12](PSO) -0.027 1.261 1.253 iso= 0.829 + J[9,12](FC) 0.766 0.766 0.766 iso= 0.766 + J[9,12](SD) -0.081 0.008 -0.083 iso= -0.052 + J[9,12](SD/FC) -0.304 0.096 0.208 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 0.485 0.811 0.929 iso= 0.742 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6471 -1.4366 0.9814 + -1.2745 -1.2330 -0.4218 + 0.8688 -0.4192 -1.5914 +Paramagnetic contribution to J (Hz): + 0.7380 1.3768 -0.9424 + 1.2179 1.2464 0.3652 + -0.8320 0.3627 1.5612 +Fermi-contact contribution to J (Hz): + 0.7700 0.0000 0.0000 + 0.0000 0.7700 0.0000 + 0.0000 0.0000 0.7700 +Spin-dipolar contribution to J (Hz): + 0.2041 0.0185 -0.0166 + -0.0351 0.1465 -0.1036 + 0.0208 -0.1046 0.0698 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5758 -0.1383 0.1083 + -0.1383 0.3541 -0.1726 + 0.1083 -0.1726 0.2216 + +Total spin-spin coupling tensor J (Hz): + 0.4891 -0.1797 0.1307 + -0.2301 1.2840 -0.3328 + 0.1659 -0.3337 1.0311 + + Diagonalized JT*J matrix: + + J[9,13](DSO) -1.436 -1.869 -0.166 iso= -1.157 + J[9,13](PSO) 1.492 1.800 0.254 iso= 1.182 + J[9,13](FC) 0.770 0.770 0.770 iso= 0.770 + J[9,13](SD) 0.201 -0.003 0.222 iso= 0.140 + J[9,13](SD/FC) -0.597 0.103 0.494 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 0.430 0.801 1.573 iso= 0.935 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1388 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8539 1.0496 -0.7137 + 0.9438 -0.2321 -3.1848 + -0.6401 -3.1872 -2.5370 +Paramagnetic contribution to J (Hz): + 5.6091 -0.8088 0.5452 + -0.6962 0.2078 3.0079 + 0.4668 3.0103 2.3918 +Fermi-contact contribution to J (Hz): + 12.0701 0.0000 0.0000 + 0.0000 12.0701 0.0000 + 0.0000 0.0000 12.0701 +Spin-dipolar contribution to J (Hz): + -0.0177 -0.0315 0.0227 + -0.0452 -0.0625 0.0634 + 0.0322 0.0632 -0.0175 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4251 -0.4700 0.3449 + -0.4700 0.1449 0.2149 + 0.3449 0.2149 0.2800 + +Total spin-spin coupling tensor J (Hz): + 11.3824 -0.2608 0.1990 + -0.2675 12.1283 0.1014 + 0.2037 0.1012 12.1874 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.868 0.014 -4.769 iso= -2.874 + J[10,11](PSO) 3.883 -0.172 4.498 iso= 2.736 + J[10,11](FC) 12.070 12.070 12.070 iso= 12.070 + J[10,11](SD) -0.064 -0.061 0.027 iso= -0.033 + J[10,11](SD/FC) -0.776 0.338 0.438 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 11.246 12.189 12.263 iso= 11.899 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8189 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0329 2.6294 -1.8639 + 1.0346 -1.7229 -0.7072 + -0.7513 -0.7349 -2.1849 +Paramagnetic contribution to J (Hz): + 1.1209 -2.5193 1.7832 + -0.9339 1.5794 0.7112 + 0.6771 0.7388 2.0482 +Fermi-contact contribution to J (Hz): + -0.8640 0.0000 0.0000 + 0.0000 -0.8640 0.0000 + 0.0000 0.0000 -0.8640 +Spin-dipolar contribution to J (Hz): + 0.0075 0.0782 -0.0548 + -0.0906 0.0108 -0.0083 + 0.0630 -0.0114 0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1290 -0.2727 0.1982 + -0.2727 -0.0037 0.2009 + 0.1982 0.2009 0.1328 + +Total spin-spin coupling tensor J (Hz): + -0.8974 -0.0845 0.0627 + -0.2625 -1.0004 0.1966 + 0.1870 0.1934 -0.8645 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.711 -3.149 0.919 iso= -1.647 + J[10,12](PSO) 2.575 3.046 -0.873 iso= 1.583 + J[10,12](FC) -0.864 -0.864 -0.864 iso= -0.864 + J[10,12](SD) -0.003 0.017 0.008 iso= 0.007 + J[10,12](SD/FC) 0.277 0.175 -0.451 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) -0.726 -0.774 -1.262 iso= -0.921 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5363 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8970 2.9502 -2.0867 + -1.8181 0.0915 0.8497 + 1.2416 0.7682 0.7067 +Paramagnetic contribution to J (Hz): + -2.1630 -2.8530 2.0001 + 2.0104 -0.5255 -0.8037 + -1.3946 -0.7206 -1.1008 +Fermi-contact contribution to J (Hz): + -0.7919 0.0000 0.0000 + 0.0000 -0.7919 0.0000 + 0.0000 0.0000 -0.7919 +Spin-dipolar contribution to J (Hz): + 0.0130 -0.1105 0.0766 + 0.1072 -0.0018 -0.0076 + -0.0749 -0.0040 -0.0061 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7005 0.1428 -0.1123 + 0.1428 -0.4459 0.2526 + -0.1123 0.2526 -0.2543 + +Total spin-spin coupling tensor J (Hz): + 0.6556 0.1294 -0.1222 + 0.4423 -1.6736 0.2909 + -0.3401 0.2962 -1.4463 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 3.007 1.264 -0.576 iso= 1.232 + J[10,13](PSO) -2.270 -1.628 0.108 iso= -1.263 + J[10,13](FC) -0.792 -0.792 -0.792 iso= -0.792 + J[10,13](SD) 0.011 -0.010 0.004 iso= 0.002 + J[10,13](SD/FC) 0.691 -0.080 -0.610 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.648 -1.246 -1.867 iso= -0.821 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4724 -4.9612 3.3917 + 0.8333 -2.3114 0.4435 + -0.6532 0.5436 -2.0237 +Paramagnetic contribution to J (Hz): + -1.8041 4.6006 -3.1599 + -1.6453 1.5835 -0.2561 + 1.2001 -0.3641 1.4093 +Fermi-contact contribution to J (Hz): + 10.6204 0.0000 0.0000 + 0.0000 10.6204 0.0000 + 0.0000 0.0000 10.6204 +Spin-dipolar contribution to J (Hz): + 0.1471 -0.3815 0.2609 + 0.2812 -0.0143 -0.0943 + -0.2005 -0.0828 -0.0809 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2590 0.2202 -0.1452 + 0.2202 0.1149 0.0262 + -0.1452 0.0262 0.1442 + +Total spin-spin coupling tensor J (Hz): + 11.1768 -0.5218 0.3475 + -0.3106 9.9931 0.1193 + 0.2012 0.1230 10.0693 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -3.663 -1.655 3.456 iso= -0.621 + J[11,12](PSO) 2.528 1.176 -2.516 iso= 0.396 + J[11,12](FC) 10.620 10.620 10.620 iso= 10.620 + J[11,12](SD) 0.021 -0.142 0.173 iso= 0.017 + J[11,12](SD/FC) 0.226 0.159 -0.385 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 9.733 10.158 11.349 iso= 10.413 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4681 -2.9341 2.0358 + -2.3127 -1.5117 -2.5210 + 1.6025 -2.5109 -3.4553 +Paramagnetic contribution to J (Hz): + 4.4546 2.5662 -1.7839 + 2.0275 0.9606 2.7011 + -1.4083 2.6922 3.0249 +Fermi-contact contribution to J (Hz): + 17.8254 0.0000 0.0000 + 0.0000 17.8254 0.0000 + 0.0000 0.0000 17.8254 +Spin-dipolar contribution to J (Hz): + 0.3768 0.1031 -0.0799 + 0.0189 0.1212 -0.1162 + -0.0210 -0.1179 0.0374 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3033 0.1251 -0.0546 + 0.1251 0.7217 -0.2004 + -0.0546 -0.2004 0.5817 + +Total spin-spin coupling tensor J (Hz): + 16.8855 -0.1398 0.1174 + -0.1413 18.1172 -0.1365 + 0.1186 -0.1370 18.0141 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -5.232 -5.180 0.977 iso= -3.145 + J[11,13](PSO) 5.102 4.880 -1.541 iso= 2.813 + J[11,13](FC) 17.825 17.825 17.825 iso= 17.825 + J[11,13](SD) 0.395 -0.045 0.186 iso= 0.178 + J[11,13](SD/FC) -1.229 0.440 0.789 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 16.860 17.920 18.237 iso= 17.672 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.8573 0.1398 -0.0796 + 7.8086 0.5938 -5.3056 + -5.4342 -5.1735 -3.1063 +Paramagnetic contribution to J (Hz): + 8.0510 -0.0200 -0.0285 + -6.5887 0.5154 3.6536 + 4.5580 3.5405 3.0349 +Fermi-contact contribution to J (Hz): + 2.5778 0.0000 0.0000 + 0.0000 2.5778 0.0000 + 0.0000 0.0000 2.5778 +Spin-dipolar contribution to J (Hz): + 0.8256 -1.0402 0.7087 + 0.8755 0.3717 -0.3821 + -0.6288 -0.3481 0.1017 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0818 0.2044 -0.0457 + 0.2044 0.1554 2.4092 + -0.0457 2.4092 1.9260 + +Total spin-spin coupling tensor J (Hz): + 1.5153 -0.7160 0.5549 + 2.2998 4.2140 0.3751 + -1.5507 0.4280 4.5342 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -8.289 -6.789 4.708 iso= -3.457 + J[12,13](PSO) 8.403 5.569 -2.371 iso= 3.867 + J[12,13](FC) 2.578 2.578 2.578 iso= 2.578 + J[12,13](SD) 0.843 -0.151 0.607 iso= 0.433 + J[12,13](SD/FC) -2.076 3.598 -1.522 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 1.458 4.805 4.000 iso= 3.421 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 6 H 7 H 8 H 9 H 10 H 11 H + 6 H 0.000 3.447 17.666 -0.821 0.935 0.000 + 7 H 3.447 0.000 10.412 -0.923 0.742 0.000 + 8 H 17.666 10.412 0.000 11.913 -0.663 0.176 + 9 H -0.821 -0.923 11.913 0.000 15.344 -0.663 + 10 H 0.935 0.742 -0.663 15.344 0.000 11.899 + 11 H 0.000 0.000 0.176 -0.663 11.899 0.000 + 12 H 0.000 0.000 0.000 0.742 -0.921 10.413 + 13 H 0.000 0.000 0.000 0.935 -0.821 17.672 + 12 H 13 H + 6 H 0.000 0.000 + 7 H 0.000 0.000 + 8 H 0.000 0.000 + 9 H 0.742 0.935 + 10 H -0.921 -0.821 + 11 H 10.413 17.672 + 12 H 0.000 3.421 + 13 H 3.421 0.000 + +NMR spin-spin coupling calculation done in 1.9 sec + +Maximum memory used throughout the entire PROP-calculation: 84.4 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_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 ... 97.281 sec (= 1.621 min) +Startup calculation ... 4.238 sec (= 0.071 min) 4.4 % +SCF iterations ... 46.886 sec (= 0.781 min) 48.2 % +Property integrals ... 3.437 sec (= 0.057 min) 3.5 % +SCF Response ... 39.909 sec (= 0.665 min) 41.0 % +Property calculations ... 2.810 sec (= 0.047 min) 2.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 38 seconds 46 msec