diff --git a/Butadien/p_{0,1}/orca.nmrspec b/Butadien/p_{0,1}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,1}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,1}/orca_nmr.out b/Butadien/p_{0,1}/orca_nmr.out new file mode 100644 index 0000000..66ee2a3 --- /dev/null +++ b/Butadien/p_{0,1}/orca_nmr.out @@ -0,0 +1,2311 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:22:31 2026 + * Host name: algochem-pc1 + * Process ID: 15108 + * Working dir.: /home/kilian/NMRProject/Butadien/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 2.831189 -0.220113 0.705959 + C 1.494764 -0.307656 0.497770 + C 0.743541 0.613147 -0.332614 + C -0.602270 0.582178 -0.583690 + C -1.560445 -0.378021 -0.072057 + C -2.884566 -0.351423 -0.360288 + H 3.430437 0.579731 0.239815 + H 3.364391 -0.940147 1.344460 + H 0.939839 -1.126666 0.986945 + H 1.332463 1.418726 -0.805198 + H -1.015894 1.364842 -1.243608 + H -1.183558 -1.175687 0.591085 + H -3.579516 -1.099691 0.049151 + H -3.310374 0.424815 -1.017727 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069 + 1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649 + 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549 + 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 + 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168 + 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 + 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 + 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661 + 8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056 + 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 + 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079 + 11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989 + 12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882 + 13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355373829316 0.00000000 0.00000000 + C 2 1 0 1.449741959107 123.90994935 0.00000000 + C 3 2 1 1.369381424023 126.86367469 180.02629415 + C 4 3 2 1.449775767805 126.85628006 0.00000000 + C 5 4 3 1.355389606573 123.89144625 179.96781600 + H 1 2 3 1.102786841858 121.17919587 0.00000000 + H 1 2 3 1.100198555244 121.65062742 179.98876244 + H 2 1 3 1.103635499769 118.40070957 180.00209996 + H 3 2 1 1.104138707039 115.60584798 0.00000000 + H 4 3 2 1.104146510657 117.49778401 179.99413666 + H 5 4 3 1.103663069278 117.71224352 359.97386406 + H 6 5 4 1.100227611472 121.64039318 180.01132696 + H 6 5 4 1.102761952658 121.18572658 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561285346492 0.00000000 0.00000000 + C 2 1 0 2.739615267566 123.90994935 0.00000000 + C 3 2 1 2.587755864282 126.86367469 180.02629415 + C 4 3 2 2.739679156747 126.85628006 0.00000000 + C 5 4 3 2.561315161186 123.89144625 179.96781600 + H 1 2 3 2.083965115204 121.17919587 0.00000000 + H 1 2 3 2.079073962347 121.65062742 179.98876244 + H 2 1 3 2.085568846236 118.40070957 180.00209996 + H 3 2 1 2.086519770165 115.60584798 0.00000000 + H 4 3 2 2.086534516866 117.49778401 179.99413666 + H 5 4 3 2.085620945059 117.71224352 359.97386406 + H 6 5 4 2.079128870660 121.64039318 180.01132696 + H 6 5 4 2.083918081431 121.18572658 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 ... 17895 +Total number of primitive shell pairs ... 54336 +Primitive shell pairs kept ... 33883 + la=0 lb=0: 1781 shell pairs + la=1 lb=0: 4278 shell pairs + la=1 lb=1: 2521 shell pairs + la=2 lb=0: 2145 shell pairs + la=2 lb=1: 2518 shell pairs + la=2 lb=2: 647 shell pairs + la=3 lb=0: 1049 shell pairs + la=3 lb=1: 1190 shell pairs + la=3 lb=2: 598 shell pairs + la=3 lb=3: 150 shell pairs + la=4 lb=0: 324 shell pairs + la=4 lb=1: 384 shell pairs + la=4 lb=2: 196 shell pairs + la=4 lb=3: 96 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 = 30.22 + MB left = 4065.78 + MB needed = 7.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.113e-05 +Time for diagonalization ... 0.045 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.020 sec +Total time needed ... 0.068 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 ... 65567 +Total number of batches ... 1030 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4683 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 50.6 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 .... 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 .... 195.0595562739 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 43.996102247 + EX = -32.930353832 + EC = -1.399631811 + EX+EC = -34.329985643 +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 ( 0.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 48.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -233.3843375957710862 0.00e+00 9.89e-04 1.94e-02 1.43e-01 0.700 1.6 + 2 -233.4577199518732016 -7.34e-02 7.33e-04 1.12e-02 7.39e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -233.4873911458953160 -2.97e-02 4.49e-04 1.02e-02 2.65e-02 0.700 1.3 + 4 -233.5039786861877644 -1.66e-02 1.02e-03 2.92e-02 1.42e-02 0.000 1.2 + 5 -233.5399806280717883 -3.60e-02 1.04e-04 1.60e-03 5.33e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -233.5402374150379217 -2.57e-04 4.06e-05 5.98e-04 1.45e-03 1.2 + *** Restarting incremental Fock matrix formation *** + 7 -233.5402596455129185 -2.22e-05 3.56e-05 6.15e-04 3.30e-04 1.3 + 8 -233.5402529722834686 6.67e-06 1.39e-05 2.68e-04 9.97e-04 1.2 + 9 -233.5402626831454711 -9.71e-06 8.26e-06 9.40e-05 8.23e-05 1.1 + 10 -233.5402626280548759 5.51e-08 2.51e-06 5.92e-05 8.93e-05 1.2 + 11 -233.5402628968293186 -2.69e-07 1.74e-06 2.16e-05 1.95e-05 1.0 + 12 -233.5402629099860690 -1.32e-08 9.90e-07 1.67e-05 1.35e-05 1.0 + 13 -233.5402627927162200 1.17e-07 9.34e-07 1.98e-05 1.88e-06 0.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -233.54026290114089 Eh -6354.95363 eV + +Components: +Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV +Electronic Energy : -428.59981917501096 Eh -11662.79400 eV +One Electron Energy: -698.59549441775880 Eh -19009.74984 eV +Two Electron Energy: 269.99567524274784 Eh 7346.95584 eV + +Virial components: +Potential Energy : -465.71647411744198 Eh -12672.78953 eV +Kinetic Energy : 232.17621121630108 Eh 6317.83590 eV +Virial Ratio : 2.00587507082528 + +DFT components: +N(Alpha) : 22.000029911671 electrons +N(Beta) : 22.000029911671 electrons +N(Total) : 44.000059823341 electrons +E(X) : -34.076861379234 Eh +E(C) : -1.408452311724 Eh +E(XC) : -35.485313690958 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1727e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9797e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.3408e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4504e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8842e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.9729e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.002619 -272.1851 + 1 2.0000 -10.002588 -272.1843 + 2 2.0000 -10.001713 -272.1604 + 3 2.0000 -10.001215 -272.1469 + 4 2.0000 -9.995660 -271.9957 + 5 2.0000 -9.995655 -271.9956 + 6 2.0000 -0.762051 -20.7365 + 7 2.0000 -0.721555 -19.6345 + 8 2.0000 -0.666325 -18.1316 + 9 2.0000 -0.572571 -15.5805 + 10 2.0000 -0.536649 -14.6030 + 11 2.0000 -0.486358 -13.2345 + 12 2.0000 -0.447498 -12.1770 + 13 2.0000 -0.418695 -11.3933 + 14 2.0000 -0.389216 -10.5911 + 15 2.0000 -0.364740 -9.9251 + 16 2.0000 -0.345282 -9.3956 + 17 2.0000 -0.337283 -9.1780 + 18 2.0000 -0.312147 -8.4939 + 19 2.0000 -0.302708 -8.2371 + 20 2.0000 -0.264515 -7.1978 + 21 2.0000 -0.196539 -5.3481 + 22 0.0000 -0.083033 -2.2594 + 23 0.0000 -0.020705 -0.5634 + 24 0.0000 0.003470 0.0944 + 25 0.0000 0.007139 0.1943 + 26 0.0000 0.013553 0.3688 + 27 0.0000 0.034429 0.9369 + 28 0.0000 0.036686 0.9983 + 29 0.0000 0.043415 1.1814 + 30 0.0000 0.058053 1.5797 + 31 0.0000 0.062799 1.7088 + 32 0.0000 0.071275 1.9395 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.251736 + 1 C : -0.055778 + 2 C : -0.086473 + 3 C : -0.086011 + 4 C : -0.055885 + 5 C : -0.251895 + 6 H : 0.104763 + 7 H : 0.111927 + 8 H : 0.087454 + 9 H : 0.089903 + 10 H : 0.089591 + 11 H : 0.087034 + 12 H : 0.112104 + 13 H : 0.105001 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.249041 s : 3.249041 + pz : 0.988341 p : 2.936054 + px : 0.936802 + py : 1.010911 + dz2 : 0.003624 d : 0.060712 + dxz : 0.017904 + dyz : 0.007503 + dx2y2 : 0.009132 + dxy : 0.022549 + f0 : 0.000861 f : 0.005475 + f+1 : 0.000700 + f-1 : 0.000172 + f+2 : 0.001115 + f-2 : 0.000436 + f+3 : 0.000948 + f-3 : 0.001243 + g0 : 0.000030 g : 0.000454 + g+1 : 0.000054 + g-1 : 0.000009 + g+2 : 0.000042 + g-2 : 0.000022 + g+3 : 0.000098 + g-3 : 0.000018 + g+4 : 0.000096 + g-4 : 0.000085 + + 1 C s : 3.194840 s : 3.194840 + pz : 0.936926 p : 2.769400 + px : 0.880439 + py : 0.952035 + dz2 : 0.013767 d : 0.082742 + dxz : 0.023246 + dyz : 0.004128 + dx2y2 : 0.016588 + dxy : 0.025014 + f0 : 0.000936 f : 0.008201 + f+1 : 0.001055 + f-1 : 0.000703 + f+2 : 0.001774 + f-2 : 0.000648 + f+3 : 0.001201 + f-3 : 0.001885 + g0 : 0.000035 g : 0.000595 + g+1 : 0.000069 + g-1 : 0.000023 + g+2 : 0.000052 + g-2 : 0.000048 + g+3 : 0.000117 + g-3 : 0.000044 + g+4 : 0.000101 + g-4 : 0.000107 + + 2 C s : 3.215690 s : 3.215690 + pz : 0.934201 p : 2.777402 + px : 0.885932 + py : 0.957269 + dz2 : 0.013412 d : 0.084751 + dxz : 0.024052 + dyz : 0.005152 + dx2y2 : 0.013160 + dxy : 0.028975 + f0 : 0.000897 f : 0.008061 + f+1 : 0.001145 + f-1 : 0.000662 + f+2 : 0.001642 + f-2 : 0.000749 + f+3 : 0.001242 + f-3 : 0.001723 + g0 : 0.000035 g : 0.000570 + g+1 : 0.000062 + g-1 : 0.000024 + g+2 : 0.000051 + g-2 : 0.000044 + g+3 : 0.000113 + g-3 : 0.000044 + g+4 : 0.000100 + g-4 : 0.000096 + + 3 C s : 3.215276 s : 3.215276 + pz : 0.959592 p : 2.777481 + px : 0.865128 + py : 0.952761 + dz2 : 0.007508 d : 0.084630 + dxz : 0.025700 + dyz : 0.008530 + dx2y2 : 0.017123 + dxy : 0.025769 + f0 : 0.000958 f : 0.008055 + f+1 : 0.001029 + f-1 : 0.000539 + f+2 : 0.001332 + f-2 : 0.000842 + f+3 : 0.001521 + f-3 : 0.001834 + g0 : 0.000046 g : 0.000570 + g+1 : 0.000058 + g-1 : 0.000013 + g+2 : 0.000044 + g-2 : 0.000042 + g+3 : 0.000109 + g-3 : 0.000041 + g+4 : 0.000107 + g-4 : 0.000109 + + 4 C s : 3.195164 s : 3.195164 + pz : 0.946042 p : 2.769265 + px : 0.872736 + py : 0.950486 + dz2 : 0.008009 d : 0.082654 + dxz : 0.024879 + dyz : 0.006993 + dx2y2 : 0.020412 + dxy : 0.022361 + f0 : 0.000920 f : 0.008208 + f+1 : 0.001076 + f-1 : 0.000547 + f+2 : 0.001404 + f-2 : 0.000829 + f+3 : 0.001470 + f-3 : 0.001961 + g0 : 0.000049 g : 0.000595 + g+1 : 0.000058 + g-1 : 0.000013 + g+2 : 0.000051 + g-2 : 0.000040 + g+3 : 0.000112 + g-3 : 0.000048 + g+4 : 0.000106 + g-4 : 0.000118 + + 5 C s : 3.248904 s : 3.248904 + pz : 0.979383 p : 2.936325 + px : 0.944274 + py : 1.012668 + dz2 : 0.004196 d : 0.060736 + dxz : 0.016773 + dyz : 0.007491 + dx2y2 : 0.009479 + dxy : 0.022796 + f0 : 0.000808 f : 0.005475 + f+1 : 0.000808 + f-1 : 0.000160 + f+2 : 0.001034 + f-2 : 0.000482 + f+3 : 0.000951 + f-3 : 0.001232 + g0 : 0.000031 g : 0.000454 + g+1 : 0.000052 + g-1 : 0.000009 + g+2 : 0.000050 + g-2 : 0.000016 + g+3 : 0.000095 + g-3 : 0.000026 + g+4 : 0.000095 + g-4 : 0.000081 + + 6 H s : 0.844829 s : 0.844829 + pz : 0.016211 p : 0.045714 + px : 0.013038 + py : 0.016466 + dz2 : 0.000665 d : 0.004607 + dxz : 0.000683 + dyz : 0.000951 + dx2y2 : 0.001175 + dxy : 0.001134 + f0 : 0.000017 f : 0.000087 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000037 + f+3 : 0.000027 + f-3 : 0.000002 + + 7 H s : 0.838322 s : 0.838322 + pz : 0.017115 p : 0.045154 + px : 0.013017 + py : 0.015022 + dz2 : 0.000864 d : 0.004510 + dxz : 0.000821 + dyz : 0.001016 + dx2y2 : 0.000933 + dxy : 0.000876 + f0 : 0.000013 f : 0.000087 + f+1 : 0.000004 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000046 + f+3 : 0.000014 + f-3 : 0.000000 + + 8 H s : 0.858669 s : 0.858669 + pz : 0.016371 p : 0.048436 + px : 0.014701 + py : 0.017364 + dz2 : 0.000735 d : 0.005360 + dxz : 0.000692 + dyz : 0.001374 + dx2y2 : 0.001392 + dxy : 0.001166 + f0 : 0.000018 f : 0.000081 + f+1 : -0.000001 + f-1 : -0.000001 + f+2 : 0.000005 + f-2 : 0.000036 + f+3 : 0.000027 + f-3 : -0.000003 + + 9 H s : 0.855712 s : 0.855712 + pz : 0.017016 p : 0.048938 + px : 0.013595 + py : 0.018327 + dz2 : 0.000731 d : 0.005364 + dxz : 0.000750 + dyz : 0.001311 + dx2y2 : 0.001347 + dxy : 0.001226 + f0 : 0.000018 f : 0.000083 + f+1 : -0.000001 + f-1 : -0.000000 + f+2 : 0.000003 + f-2 : 0.000037 + f+3 : 0.000027 + f-3 : -0.000000 + + 10 H s : 0.855967 s : 0.855967 + pz : 0.018681 p : 0.048988 + px : 0.012244 + py : 0.018063 + dz2 : 0.000963 d : 0.005370 + dxz : 0.000787 + dyz : 0.001515 + dx2y2 : 0.001118 + dxy : 0.000987 + f0 : 0.000012 f : 0.000083 + f+1 : 0.000003 + f-1 : 0.000011 + f+2 : 0.000014 + f-2 : 0.000032 + f+3 : 0.000014 + f-3 : -0.000002 + + 11 H s : 0.858986 s : 0.858986 + pz : 0.017880 p : 0.048529 + px : 0.013494 + py : 0.017156 + dz2 : 0.000941 d : 0.005370 + dxz : 0.000739 + dyz : 0.001565 + dx2y2 : 0.001182 + dxy : 0.000943 + f0 : 0.000011 f : 0.000081 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000019 + f-2 : 0.000026 + f+3 : 0.000013 + f-3 : -0.000001 + + 12 H s : 0.838150 s : 0.838150 + pz : 0.015884 p : 0.045151 + px : 0.014018 + py : 0.015249 + dz2 : 0.000599 d : 0.004508 + dxz : 0.000742 + dyz : 0.000820 + dx2y2 : 0.001224 + dxy : 0.001123 + f0 : 0.000017 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : 0.000035 + f+3 : 0.000022 + f-3 : 0.000012 + + 13 H s : 0.844642 s : 0.844642 + pz : 0.017372 p : 0.045668 + px : 0.012052 + py : 0.016244 + dz2 : 0.000906 d : 0.004601 + dxz : 0.000766 + dyz : 0.001118 + dx2y2 : 0.000899 + dxy : 0.000912 + f0 : 0.000012 f : 0.000087 + f+1 : 0.000003 + f-1 : 0.000011 + f+2 : 0.000013 + f-2 : 0.000034 + f+3 : 0.000014 + f-3 : -0.000001 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.242191 + 1 C : 0.034874 + 2 C : 0.064146 + 3 C : 0.064171 + 4 C : 0.034911 + 5 C : 0.242164 + 6 H : -0.095904 + 7 H : -0.099257 + 8 H : -0.077300 + 9 H : -0.068789 + 10 H : -0.068784 + 11 H : -0.077270 + 12 H : -0.099243 + 13 H : -0.095909 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.576343 s : 2.576343 + pz : 0.852493 p : 2.777194 + px : 1.012792 + py : 0.911909 + dz2 : 0.025742 d : 0.365104 + dxz : 0.096051 + dyz : 0.029772 + dx2y2 : 0.072986 + dxy : 0.140554 + f0 : 0.004773 f : 0.036868 + f+1 : 0.003906 + f-1 : 0.001279 + f+2 : 0.005758 + f-2 : 0.004626 + f+3 : 0.007009 + f-3 : 0.009517 + g0 : 0.000251 g : 0.002300 + g+1 : 0.000331 + g-1 : 0.000103 + g+2 : 0.000160 + g-2 : 0.000215 + g+3 : 0.000490 + g-3 : 0.000079 + g+4 : 0.000318 + g-4 : 0.000352 + + 1 C s : 2.563708 s : 2.563708 + pz : 0.849930 p : 2.779316 + px : 1.024648 + py : 0.904738 + dz2 : 0.067027 d : 0.564911 + dxz : 0.134901 + dyz : 0.064633 + dx2y2 : 0.125686 + dxy : 0.172665 + f0 : 0.005970 f : 0.054287 + f+1 : 0.005952 + f-1 : 0.003692 + f+2 : 0.010334 + f-2 : 0.006089 + f+3 : 0.008850 + f-3 : 0.013399 + g0 : 0.000271 g : 0.002905 + g+1 : 0.000367 + g-1 : 0.000201 + g+2 : 0.000236 + g-2 : 0.000269 + g+3 : 0.000539 + g-3 : 0.000270 + g+4 : 0.000331 + g-4 : 0.000421 + + 2 C s : 2.559972 s : 2.559972 + pz : 0.849387 p : 2.767917 + px : 1.016469 + py : 0.902061 + dz2 : 0.065958 d : 0.552004 + dxz : 0.134429 + dyz : 0.062811 + dx2y2 : 0.121482 + dxy : 0.167324 + f0 : 0.005700 f : 0.053059 + f+1 : 0.006105 + f-1 : 0.003532 + f+2 : 0.009697 + f-2 : 0.006554 + f+3 : 0.008710 + f-3 : 0.012760 + g0 : 0.000273 g : 0.002903 + g+1 : 0.000366 + g-1 : 0.000197 + g+2 : 0.000247 + g-2 : 0.000250 + g+3 : 0.000519 + g-3 : 0.000297 + g+4 : 0.000348 + g-4 : 0.000407 + + 3 C s : 2.559982 s : 2.559982 + pz : 0.848543 p : 2.767942 + px : 1.017183 + py : 0.902216 + dz2 : 0.049346 d : 0.551947 + dxz : 0.127595 + dyz : 0.068608 + dx2y2 : 0.141431 + dxy : 0.164966 + f0 : 0.004722 f : 0.053056 + f+1 : 0.007238 + f-1 : 0.003045 + f+2 : 0.007995 + f-2 : 0.006414 + f+3 : 0.009544 + f-3 : 0.014098 + g0 : 0.000363 g : 0.002903 + g+1 : 0.000356 + g-1 : 0.000115 + g+2 : 0.000159 + g-2 : 0.000298 + g+3 : 0.000497 + g-3 : 0.000194 + g+4 : 0.000388 + g-4 : 0.000534 + + 4 C s : 2.563725 s : 2.563725 + pz : 0.850963 p : 2.779331 + px : 1.023811 + py : 0.904557 + dz2 : 0.048933 d : 0.564845 + dxz : 0.130980 + dyz : 0.072745 + dx2y2 : 0.144744 + dxy : 0.167443 + f0 : 0.004675 f : 0.054283 + f+1 : 0.007661 + f-1 : 0.002917 + f+2 : 0.008279 + f-2 : 0.006674 + f+3 : 0.009696 + f-3 : 0.014381 + g0 : 0.000370 g : 0.002904 + g+1 : 0.000337 + g-1 : 0.000118 + g+2 : 0.000179 + g-2 : 0.000292 + g+3 : 0.000500 + g-3 : 0.000238 + g+4 : 0.000367 + g-4 : 0.000503 + + 5 C s : 2.576349 s : 2.576349 + pz : 0.851340 p : 2.777196 + px : 1.013772 + py : 0.912084 + dz2 : 0.027204 d : 0.365124 + dxz : 0.092460 + dyz : 0.033847 + dx2y2 : 0.074504 + dxy : 0.137109 + f0 : 0.004263 f : 0.036868 + f+1 : 0.004591 + f-1 : 0.001244 + f+2 : 0.005670 + f-2 : 0.004744 + f+3 : 0.006797 + f-3 : 0.009559 + g0 : 0.000261 g : 0.002300 + g+1 : 0.000327 + g-1 : 0.000111 + g+2 : 0.000181 + g-2 : 0.000175 + g+3 : 0.000449 + g-3 : 0.000135 + g+4 : 0.000340 + g-4 : 0.000319 + + 6 H s : 0.790768 s : 0.790768 + pz : 0.075066 p : 0.241773 + px : 0.070636 + py : 0.096071 + dz2 : 0.009381 d : 0.061737 + dxz : 0.008842 + dyz : 0.012345 + dx2y2 : 0.016340 + dxy : 0.014829 + f0 : 0.000104 f : 0.001625 + f+1 : 0.000153 + f-1 : 0.000245 + f+2 : 0.000217 + f-2 : 0.000294 + f+3 : 0.000271 + f-3 : 0.000340 + + 7 H s : 0.793709 s : 0.793709 + pz : 0.085688 p : 0.242252 + px : 0.066724 + py : 0.089840 + dz2 : 0.012439 d : 0.061659 + dxz : 0.010871 + dyz : 0.012639 + dx2y2 : 0.013412 + dxy : 0.012297 + f0 : 0.000126 f : 0.001638 + f+1 : 0.000197 + f-1 : 0.000280 + f+2 : 0.000312 + f-2 : 0.000303 + f+3 : 0.000186 + f-3 : 0.000233 + + 8 H s : 0.771476 s : 0.771476 + pz : 0.070582 p : 0.240774 + px : 0.076964 + py : 0.093228 + dz2 : 0.009661 d : 0.063378 + dxz : 0.008530 + dyz : 0.013774 + dx2y2 : 0.016570 + dxy : 0.014844 + f0 : 0.000109 f : 0.001672 + f+1 : 0.000138 + f-1 : 0.000275 + f+2 : 0.000252 + f-2 : 0.000294 + f+3 : 0.000257 + f-3 : 0.000347 + + 9 H s : 0.769740 s : 0.769740 + pz : 0.070987 p : 0.233606 + px : 0.069975 + py : 0.092644 + dz2 : 0.009463 d : 0.063753 + dxz : 0.008956 + dyz : 0.013415 + dx2y2 : 0.017021 + dxy : 0.014899 + f0 : 0.000111 f : 0.001690 + f+1 : 0.000151 + f-1 : 0.000263 + f+2 : 0.000237 + f-2 : 0.000301 + f+3 : 0.000273 + f-3 : 0.000353 + + 10 H s : 0.769739 s : 0.769739 + pz : 0.083487 p : 0.233604 + px : 0.059633 + py : 0.090484 + dz2 : 0.012861 d : 0.063752 + dxz : 0.010051 + dyz : 0.014964 + dx2y2 : 0.013214 + dxy : 0.012663 + f0 : 0.000145 f : 0.001690 + f+1 : 0.000132 + f-1 : 0.000351 + f+2 : 0.000336 + f-2 : 0.000315 + f+3 : 0.000179 + f-3 : 0.000233 + + 11 H s : 0.771479 s : 0.771479 + pz : 0.082773 p : 0.240751 + px : 0.066862 + py : 0.091116 + dz2 : 0.012706 d : 0.063369 + dxz : 0.009818 + dyz : 0.015167 + dx2y2 : 0.012921 + dxy : 0.012757 + f0 : 0.000144 f : 0.001671 + f+1 : 0.000117 + f-1 : 0.000356 + f+2 : 0.000336 + f-2 : 0.000317 + f+3 : 0.000176 + f-3 : 0.000227 + + 12 H s : 0.793704 s : 0.793704 + pz : 0.073554 p : 0.242245 + px : 0.076760 + py : 0.091931 + dz2 : 0.008422 d : 0.061656 + dxz : 0.009982 + dyz : 0.010892 + dx2y2 : 0.017603 + dxy : 0.014757 + f0 : 0.000116 f : 0.001638 + f+1 : 0.000179 + f-1 : 0.000193 + f+2 : 0.000180 + f-2 : 0.000303 + f+3 : 0.000320 + f-3 : 0.000347 + + 13 H s : 0.790772 s : 0.790772 + pz : 0.085821 p : 0.241771 + px : 0.061737 + py : 0.094213 + dz2 : 0.012783 d : 0.061740 + dxz : 0.010129 + dyz : 0.013704 + dx2y2 : 0.012384 + dxy : 0.012740 + f0 : 0.000136 f : 0.001626 + f+1 : 0.000145 + f-1 : 0.000329 + f+2 : 0.000306 + f-2 : 0.000312 + f+3 : 0.000178 + f-3 : 0.000219 + + + + ***************************** + * 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 6.2517 6.0000 -0.2517 3.8800 3.8800 -0.0000 + 1 C 6.0558 6.0000 -0.0558 3.8305 3.8305 -0.0000 + 2 C 6.0865 6.0000 -0.0865 3.8458 3.8458 -0.0000 + 3 C 6.0860 6.0000 -0.0860 3.8455 3.8455 0.0000 + 4 C 6.0559 6.0000 -0.0559 3.8305 3.8305 0.0000 + 5 C 6.2519 6.0000 -0.2519 3.8795 3.8795 -0.0000 + 6 H 0.8952 1.0000 0.1048 1.0349 1.0349 -0.0000 + 7 H 0.8881 1.0000 0.1119 1.0353 1.0353 -0.0000 + 8 H 0.9125 1.0000 0.0875 1.0242 1.0242 0.0000 + 9 H 0.9101 1.0000 0.0899 1.0361 1.0361 -0.0000 + 10 H 0.9104 1.0000 0.0896 1.0362 1.0362 -0.0000 + 11 H 0.9130 1.0000 0.0870 1.0246 1.0246 0.0000 + 12 H 0.8879 1.0000 0.1121 1.0353 1.0353 -0.0000 + 13 H 0.8950 1.0000 0.1050 1.0348 1.0348 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.6857 B( 0-C , 3-C ) : 0.1000 B( 0-C , 6-H ) : 1.0086 +B( 0-C , 7-H ) : 1.0084 B( 1-C , 2-C ) : 1.0890 B( 1-C , 8-H ) : 1.0206 +B( 2-C , 3-C ) : 1.5760 B( 2-C , 5-C ) : 0.1001 B( 2-C , 9-H ) : 1.0330 +B( 3-C , 4-C ) : 1.0888 B( 3-C , 10-H ) : 1.0331 B( 4-C , 5-C ) : 1.6856 +B( 4-C , 11-H ) : 1.0210 B( 5-C , 12-H ) : 1.0084 B( 5-C , 13-H ) : 1.0084 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 17 sec + +Total time .... 17.121 sec +Sum of individual times .... 16.299 sec ( 95.2%) + +SCF preparation .... 0.481 sec ( 2.8%) +Fock matrix formation .... 13.921 sec ( 81.3%) + Startup .... 0.032 sec ( 0.2% of F) + Split-RI-J .... 8.782 sec ( 63.1% of F) + XC integration .... 5.743 sec ( 41.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.513 sec ( 8.9% of XC) + Density eval. .... 1.837 sec ( 32.0% of XC) + XC-Functional eval. .... 0.061 sec ( 1.1% of XC) + XC-Potential eval. .... 2.659 sec ( 46.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.146 sec ( 0.9%) +Total Energy calculation .... 0.060 sec ( 0.4%) +Population analysis .... 0.079 sec ( 0.5%) +Orbital Transformation .... 0.206 sec ( 1.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.817 sec ( 4.8%) +SOSCF solution .... 0.590 sec ( 3.4%) +Finished LeanSCF after 17.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 60.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 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 ... ( 0.0058, -0.0307, -0.0376) +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 ( 5.2 sec) + DFT XC-terms ... done ( 8.9 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 ( 0.3 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 1.8 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 16.5 sec) + + +Property integrals calculated in 16.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 123.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -233.540262901141 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.005764 -0.030702 -0.037605 +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 = 1.2546e-01 ( 0.5 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.2441e-03 ( 0.4 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.7091e-05 ( 0.5 sec 3/ 3 done) + +CP-SCF equations solved in 1.4 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 75.8 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 ... 0.005764 -0.030702 -0.037605 + +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 : -233.5402629011408919 Eh +Basis : AO + X Y Z +Electronic contribution: 0.042505119 0.387777967 -0.277965084 +Nuclear contribution : -0.043731604 -0.397883966 0.285317723 + ----------------------------------------- +Total Dipole Moment : -0.001226485 -0.010105999 0.007352640 + ----------------------------------------- +Magnitude (a.u.) : 0.012557738 +Magnitude (Debye) : 0.031919234 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.491887 0.051627 0.046723 +Rotational constants in MHz : 14746.393272 1547.730166 1400.715953 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000086 -0.012557 0.000131 +x,y,z [Debye]: 0.000218 -0.031917 0.000332 + + + +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) : + 269.618 2.739 5.545 + 2.802 247.656 -11.402 + 5.760 -11.417 240.912 + +Paramagnetic contribution to the shielding tensor (ppm): + -204.215 -9.244 -18.212 + -8.639 -222.601 102.799 + -18.945 102.698 -159.815 + +Total shielding tensor (ppm): + 65.403 -6.506 -12.667 + -5.837 25.056 91.397 + -13.185 91.282 81.097 + + + Diagonalized sT*s matrix: + + sDSO 256.192 270.609 231.385 iso= 252.729 + sPSO -298.680 -207.495 -80.455 iso= -195.544 + --------------- --------------- --------------- + Total -42.489 63.114 150.930 iso= 57.185 + + Orientation: + X -0.0050340 0.9867175 -0.1623678 + Y 0.8049485 0.1003375 0.5847994 + Z -0.5933234 0.1277538 0.7947618 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.034 -2.222 7.649 + -1.084 249.157 -8.815 + 6.859 -9.186 245.276 + +Paramagnetic contribution to the shielding tensor (ppm): + -230.908 -27.960 -10.578 + -29.471 -242.616 114.924 + -9.461 115.380 -164.593 + +Total shielding tensor (ppm): + 36.125 -30.182 -2.929 + -30.555 6.540 106.109 + -2.603 106.194 80.683 + + + Diagonalized sT*s matrix: + + sDSO 269.710 254.504 237.252 iso= 253.822 + sPSO -231.889 -328.283 -77.945 iso= -212.706 + --------------- --------------- --------------- + Total 37.821 -73.779 159.306 iso= 41.116 + + Orientation: + X 0.9628823 0.2160046 -0.1618630 + Y -0.0827647 0.8070499 0.5846542 + Z 0.2569195 -0.5495566 0.7949716 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.690 -3.030 8.425 + -0.945 249.077 -9.560 + 7.030 -9.747 245.373 + +Paramagnetic contribution to the shielding tensor (ppm): + -232.429 -34.016 -1.419 + -33.942 -233.124 89.753 + -1.611 89.525 -168.281 + +Total shielding tensor (ppm): + 35.261 -37.046 7.006 + -34.887 15.953 80.194 + 5.419 79.778 77.091 + + + Diagonalized sT*s matrix: + + sDSO 270.286 255.216 236.638 iso= 254.047 + sPSO -228.652 -303.202 -101.980 iso= -211.278 + --------------- --------------- --------------- + Total 41.634 -47.986 134.658 iso= 42.768 + + Orientation: + X 0.9723248 0.1684800 -0.1618612 + Y -0.0430072 0.8100326 0.5848056 + Z 0.2296409 -0.5616597 0.7948606 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.462 7.255 1.416 + 5.272 249.456 -8.567 + 2.812 -7.941 243.231 + +Paramagnetic contribution to the shielding tensor (ppm): + -224.996 -0.458 -24.774 + -0.617 -231.567 95.412 + -24.585 95.242 -177.208 + +Total shielding tensor (ppm): + 44.466 6.797 -23.358 + 4.655 17.889 86.845 + -21.773 87.301 66.023 + + + Diagonalized sT*s matrix: + + sDSO 270.267 255.238 236.644 iso= 254.050 + sPSO -228.646 -303.150 -101.975 iso= -211.257 + --------------- --------------- --------------- + Total 41.622 -47.912 134.669 iso= 42.793 + + Orientation: + X 0.9867734 0.0111169 -0.1617243 + Y 0.0867683 0.8064792 0.5848612 + Z 0.1369291 -0.5911580 0.7948476 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.610 6.254 1.867 + 5.071 249.454 -7.811 + 2.674 -7.736 243.338 + +Paramagnetic contribution to the shielding tensor (ppm): + -227.682 -15.045 -19.429 + -13.475 -241.925 117.691 + -20.544 117.549 -168.450 + +Total shielding tensor (ppm): + 40.928 -8.790 -17.563 + -8.404 7.528 109.880 + -17.870 109.813 74.887 + + + Diagonalized sT*s matrix: + + sDSO 269.700 254.493 237.209 iso= 253.800 + sPSO -231.829 -328.289 -77.939 iso= -212.686 + --------------- --------------- --------------- + Total 37.871 -73.796 159.269 iso= 41.115 + + Orientation: + X 0.9861022 -0.0388077 -0.1615441 + Y 0.1273216 0.8011704 0.5847352 + Z 0.1067321 -0.5971767 0.7949769 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.517 2.576 6.072 + 2.551 247.678 -11.428 + 5.887 -11.418 241.067 + +Paramagnetic contribution to the shielding tensor (ppm): + -208.440 -27.829 -5.730 + -28.468 -223.520 99.427 + -5.013 99.568 -154.779 + +Total shielding tensor (ppm): + 61.077 -25.253 0.342 + -25.917 24.158 87.999 + 0.874 88.150 86.288 + + + Diagonalized sT*s matrix: + + sDSO 256.206 270.626 231.430 iso= 252.754 + sPSO -298.725 -207.531 -80.483 iso= -195.580 + --------------- --------------- --------------- + Total -42.519 63.094 150.947 iso= 57.174 + + Orientation: + X 0.1824092 0.9699498 -0.1610101 + Y 0.8092707 -0.0551084 0.5848453 + Z -0.5583976 0.2369819 0.7950042 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.113 6.617 -2.023 + 6.437 30.202 -6.831 + -1.699 -6.711 23.864 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.361 -5.708 2.053 + -7.678 -6.106 7.476 + 3.292 7.800 0.971 + +Total shielding tensor (ppm): + 28.752 0.909 0.030 + -1.241 24.096 0.645 + 1.593 1.089 24.834 + + + Diagonalized sT*s matrix: + + sDSO 35.584 19.248 33.347 iso= 29.393 + sPSO -12.124 6.065 -4.438 iso= -3.499 + --------------- --------------- --------------- + Total 23.459 25.313 28.910 iso= 25.894 + + Orientation: + X 0.0884362 0.1593138 -0.9832589 + Y 0.8089603 -0.5874356 -0.0224206 + Z -0.5811732 -0.7934346 -0.1808291 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.689 -4.525 6.267 + -4.436 28.158 -9.341 + 6.347 -9.457 24.715 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.904 4.068 -5.147 + 5.188 -3.831 9.949 + -6.114 9.819 0.011 + +Total shielding tensor (ppm): + 28.785 -0.457 1.119 + 0.751 24.327 0.608 + 0.233 0.362 24.726 + + + Diagonalized sT*s matrix: + + sDSO 34.826 16.562 33.173 iso= 28.187 + sPSO -10.837 8.382 -4.269 iso= -2.241 + --------------- --------------- --------------- + Total 23.989 24.945 28.904 iso= 25.946 + + Orientation: + X 0.0716770 -0.1622702 -0.9841396 + Y 0.8099521 0.5852949 -0.0375160 + Z -0.5820997 0.7944169 -0.1733832 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.591 3.299 -2.222 + 3.785 36.434 -1.911 + -2.575 -2.157 33.522 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.588 -4.431 4.211 + -4.486 -14.719 2.218 + 4.261 2.369 -11.017 + +Total shielding tensor (ppm): + 28.003 -1.132 1.989 + -0.702 21.714 0.307 + 1.686 0.212 22.505 + + + Diagonalized sT*s matrix: + + sDSO 39.306 32.575 31.666 iso= 34.516 + sPSO -18.057 -10.254 -3.012 iso= -10.441 + --------------- --------------- --------------- + Total 21.248 22.321 28.654 iso= 24.074 + + Orientation: + X -0.2606486 0.1623364 0.9516876 + Y -0.8020111 -0.5851638 -0.1198394 + Z 0.5374388 -0.7945000 0.2827177 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.611 4.495 -2.432 + 4.784 35.016 -4.451 + -2.559 -4.320 30.665 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.017 -6.326 4.606 + -5.697 -11.476 4.259 + 4.054 3.940 -6.556 + +Total shielding tensor (ppm): + 27.594 -1.832 2.174 + -0.912 23.540 -0.192 + 1.496 -0.380 24.110 + + + Diagonalized sT*s matrix: + + sDSO 40.869 27.890 29.533 iso= 32.764 + sPSO -17.897 -4.363 -0.788 iso= -7.683 + --------------- --------------- --------------- + Total 22.971 23.527 28.745 iso= 25.081 + + Orientation: + X 0.4297345 -0.1603200 0.8886089 + Y 0.7655529 0.5865316 -0.2644040 + Z -0.4788080 0.7939006 0.3747863 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.930 -2.788 2.721 + -3.014 34.664 -5.786 + 2.833 -5.559 32.691 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.686 4.833 -3.264 + 4.138 -10.993 5.909 + -2.698 5.868 -9.368 + +Total shielding tensor (ppm): + 28.244 2.045 -0.543 + 1.123 23.670 0.123 + 0.134 0.309 23.323 + + + Diagonalized sT*s matrix: + + sDSO 40.868 27.880 29.537 iso= 32.762 + sPSO -17.896 -4.356 -0.796 iso= -7.683 + --------------- --------------- --------------- + Total 22.972 23.524 28.741 iso= 25.079 + + Orientation: + X -0.2607117 -0.1623020 -0.9516761 + Y 0.7505234 0.5859697 -0.3055391 + Z -0.6072430 0.7939128 0.0309578 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.205 -2.472 1.778 + -3.007 36.144 -3.073 + 2.138 -3.120 35.205 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.766 3.750 -1.472 + 3.855 -14.343 3.628 + -1.524 3.758 -13.232 + +Total shielding tensor (ppm): + 28.438 1.277 0.307 + 0.848 21.801 0.555 + 0.614 0.638 21.972 + + + Diagonalized sT*s matrix: + + sDSO 39.301 32.583 31.669 iso= 34.518 + sPSO -18.057 -10.265 -3.020 iso= -10.447 + --------------- --------------- --------------- + Total 21.245 22.318 28.649 iso= 24.071 + + Orientation: + X -0.0842276 -0.1614597 -0.9832784 + Y 0.7940570 0.5852667 -0.1641229 + Z -0.6019793 0.7946028 -0.0789125 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.340 7.891 -2.026 + 7.770 28.716 -7.276 + -2.099 -7.351 21.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.601 -7.402 2.431 + -8.492 -4.391 7.598 + 3.388 7.923 3.311 + +Total shielding tensor (ppm): + 28.739 0.490 0.405 + -0.722 24.325 0.322 + 1.289 0.572 24.799 + + + Diagonalized sT*s matrix: + + sDSO 34.835 16.547 33.162 iso= 28.181 + sPSO -10.845 8.413 -4.249 iso= -2.227 + --------------- --------------- --------------- + Total 23.991 24.960 28.912 iso= 25.955 + + Orientation: + X 0.1082926 -0.1597918 -0.9811928 + Y 0.8088543 0.5879733 -0.0064823 + Z -0.5779510 0.7929400 -0.1929215 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.845 -3.632 5.402 + -3.421 29.731 -8.505 + 5.076 -8.472 26.575 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.053 2.613 -3.944 + 4.547 -5.631 9.625 + -5.189 9.158 -1.796 + +Total shielding tensor (ppm): + 28.792 -1.019 1.459 + 1.126 24.099 1.120 + -0.113 0.686 24.780 + + + Diagonalized sT*s matrix: + + sDSO 35.585 19.220 33.345 iso= 29.384 + sPSO -12.129 6.088 -4.439 iso= -3.493 + --------------- --------------- --------------- + Total 23.456 25.308 28.907 iso= 25.890 + + Orientation: + X 0.0908404 0.1622257 -0.9825634 + Y 0.8100151 -0.5860012 -0.0218636 + Z -0.5793302 -0.7939051 -0.1846379 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 57.185 140.618 + 1 C 41.116 177.285 + 2 C 42.768 137.834 + 3 C 42.793 137.814 + 4 C 41.115 177.232 + 5 C 57.174 140.660 + 6 H 25.894 4.523 + 7 H 25.946 4.438 + 8 H 24.074 6.869 + 9 H 25.081 5.495 + 10 H 25.079 5.493 + 11 H 24.071 6.868 + 12 H 25.955 4.437 + 13 H 25.890 4.525 + + +NMR shielding tensor and spin rotation calculation done in 1.1 sec + +Maximum memory used throughout the entire PROP-calculation: 58.3 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 ... 42.021 sec (= 0.700 min) +Startup calculation ... 1.886 sec (= 0.031 min) 4.5 % +SCF iterations ... 18.612 sec (= 0.310 min) 44.3 % +Property integrals ... 17.340 sec (= 0.289 min) 41.3 % +SCF Response ... 2.283 sec (= 0.038 min) 5.4 % +Property calculations ... 1.901 sec (= 0.032 min) 4.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 748 msec diff --git a/Butadien/p_{0,1}/orca_opt.out b/Butadien/p_{0,1}/orca_opt.out new file mode 100644 index 0000000..86393f7 --- /dev/null +++ b/Butadien/p_{0,1}/orca_opt.out @@ -0,0 +1,4897 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:22:00 2026 + * Host name: algochem-pc1 + * Process ID: 13764 + * Working dir.: /home/kilian/NMRProject/Butadien/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) 1.3414 0.746973 + 2. B(C 2,C 1) 1.4402 0.519538 + 3. B(C 3,C 2) 1.3244 0.795016 + 4. B(C 4,C 3) 1.4557 0.490851 + 5. B(C 5,C 4) 1.3341 0.767152 + 6. B(H 6,C 0) 1.0869 0.364194 + 7. B(H 7,C 0) 1.0809 0.372350 + 8. B(H 8,C 1) 1.0801 0.373410 + 9. B(H 9,C 2) 1.0831 0.369347 + 10. B(H 10,C 3) 1.0888 0.361694 + 11. B(H 11,C 4) 1.0961 0.352102 + 12. B(H 12,C 5) 1.0813 0.371821 + 13. B(H 13,C 5) 1.0931 0.356074 + 14. A(H 6,C 0,H 7) 115.8977 0.292894 + 15. A(C 1,C 0,H 6) 121.6716 0.364981 + 16. A(C 1,C 0,H 7) 122.4307 0.366368 + 17. A(C 2,C 1,H 8) 123.5042 0.344649 + 18. A(C 0,C 1,H 8) 116.0292 0.366546 + 19. A(C 0,C 1,C 2) 120.4666 0.434811 + 20. A(C 3,C 2,H 9) 117.9696 0.369794 + 21. A(C 1,C 2,H 9) 118.9900 0.344017 + 22. A(C 1,C 2,C 3) 123.0404 0.439724 + 23. A(C 2,C 3,C 4) 123.5408 0.435245 + 24. A(C 4,C 3,H 10) 116.0165 0.339569 + 25. A(C 2,C 3,H 10) 120.4427 0.368466 + 26. A(C 5,C 4,H 11) 115.2407 0.364537 + 27. A(C 3,C 4,H 11) 121.9896 0.338050 + 28. A(C 3,C 4,C 5) 122.7697 0.432460 + 29. A(H 12,C 5,H 13) 117.0495 0.291791 + 30. A(C 4,C 5,H 13) 119.7835 0.365238 + 31. A(C 4,C 5,H 12) 123.1670 0.367956 + 32. D(H 8,C 1,C 0,H 7) 0.0004 0.039761 + 33. D(C 2,C 1,C 0,H 7) -179.9993 0.039761 + 34. D(C 2,C 1,C 0,H 6) 0.0004 0.039761 + 35. D(H 8,C 1,C 0,H 6) -180.0000 0.039761 + 36. D(C 3,C 2,C 1,H 8) 0.0003 0.018407 + 37. D(H 9,C 2,C 1,C 0) -0.0001 0.018407 + 38. D(C 3,C 2,C 1,C 0) 179.9999 0.018407 + 39. D(H 9,C 2,C 1,H 8) -179.9997 0.018407 + 40. D(H 10,C 3,C 2,H 9) -0.0003 0.045612 + 41. D(H 10,C 3,C 2,C 1) 179.9997 0.045612 + 42. D(C 4,C 3,C 2,H 9) -180.0000 0.045612 + 43. D(C 4,C 3,C 2,C 1) 0.0000 0.045612 + 44. D(H 11,C 4,C 3,C 2) 0.0008 0.016406 + 45. D(C 5,C 4,C 3,H 10) 0.0008 0.016406 + 46. D(C 5,C 4,C 3,C 2) -179.9995 0.016406 + 47. D(H 11,C 4,C 3,H 10) -179.9989 0.016406 + 48. D(H 13,C 5,C 4,H 11) 179.9994 0.042158 + 49. D(H 13,C 5,C 4,C 3) -0.0003 0.042158 + 50. D(H 12,C 5,C 4,H 11) -0.0000 0.042158 + 51. D(H 12,C 5,C 4,C 3) -179.9997 0.042158 + ----------------------------------------------------------------- + +Number of atoms .... 14 +Number of degrees of freedom .... 51 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.714459 -0.241317 0.697450 + C 1.392571 -0.312794 0.481094 + C 0.737457 0.653063 -0.362812 + C -0.563302 0.630699 -0.611006 + C -1.469931 -0.366850 -0.061529 + C -2.778381 -0.374819 -0.321890 + H 3.324930 0.537839 0.248404 + H 3.238282 -0.948875 1.324589 + H 0.875030 -1.123638 0.972361 + H 1.328358 1.437420 -0.819672 + H -1.014840 1.382653 -1.256110 + H -1.119970 -1.168266 0.599323 + H -3.457550 -1.112525 0.082694 + H -3.207113 0.391447 -0.972894 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.129584 -0.456023 1.317989 + 1 C 6.0000 0 12.011 2.631578 -0.591095 0.909136 + 2 C 6.0000 0 12.011 1.393592 1.234110 -0.685615 + 3 C 6.0000 0 12.011 -1.064487 1.191848 -1.154634 + 4 C 6.0000 0 12.011 -2.777767 -0.693246 -0.116273 + 5 C 6.0000 0 12.011 -5.250379 -0.708305 -0.608284 + 6 H 1.0000 0 1.008 6.283207 1.016368 0.469416 + 7 H 1.0000 0 1.008 6.119466 -1.793114 2.503110 + 8 H 1.0000 0 1.008 1.653567 -2.123368 1.837496 + 9 H 1.0000 0 1.008 2.510233 2.716330 -1.548956 + 10 H 1.0000 0 1.008 -1.917770 2.612836 -2.373704 + 11 H 1.0000 0 1.008 -2.116437 -2.207703 1.132556 + 12 H 1.0000 0 1.008 -6.533823 -2.102368 0.156269 + 13 H 1.0000 0 1.008 -6.060565 0.739728 -1.838503 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.341382408118 0.00000000 0.00000000 + C 2 1 0 1.440219231326 120.46659285 0.00000000 + C 3 2 1 1.324414733463 123.04037430 179.99990215 + C 4 3 2 1.455680296140 123.54082789 0.00000000 + C 5 4 3 1.334126215087 122.76965491 180.00045621 + H 1 2 3 1.086922823522 121.67162181 0.00000000 + H 1 2 3 1.080894159487 122.43067521 180.00071064 + H 2 1 3 1.080120337882 116.02919211 179.99965453 + H 3 2 1 1.083097851004 118.99002005 0.00000000 + H 4 3 2 1.088797756416 120.44265115 179.99969329 + H 5 4 3 1.096113895761 121.98963892 0.00000000 + H 6 5 4 1.081281131831 123.16695769 180.00028751 + H 6 5 4 1.093060345359 119.78354975 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.534845392203 0.00000000 0.00000000 + C 2 1 0 2.721619920013 120.46659285 0.00000000 + C 3 2 1 2.502781133975 123.04037430 179.99990215 + C 4 3 2 2.750837098250 123.54082789 0.00000000 + C 5 4 3 2.521133174599 122.76965491 180.00045621 + H 1 2 3 2.053986465165 121.67162181 0.00000000 + H 1 2 3 2.042593941186 122.43067521 180.00071064 + H 2 1 3 2.041131630275 116.02919211 179.99965453 + H 3 2 1 2.046758314637 118.99002005 0.00000000 + H 4 3 2 2.057529574854 120.44265115 179.99969329 + H 5 4 3 2.071355074574 121.98963892 0.00000000 + H 6 5 4 2.043325212936 123.16695769 180.00028751 + H 6 5 4 2.065584700578 119.78354975 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 ... 1714 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4623 + la=0 lb=0: 563 shell pairs + la=1 lb=0: 638 shell pairs + la=1 lb=1: 195 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.50 + MB left = 4090.50 + 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= 199.222279757289 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.186e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62200 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4443 +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 .... 199.2222797573 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 = 43.995821605 + EX = -32.983465161 + EC = -1.407867604 + EX+EC = -34.391332764 +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 -232.7593575632915304 0.00e+00 1.04e-02 5.88e-02 1.27e-01 0.700 0.1 + 2 -232.8246574378450191 -6.53e-02 7.89e-03 3.67e-02 6.63e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -232.8507568643096874 -2.61e-02 3.15e-03 1.06e-02 2.41e-02 0.700 0.1 + 4 -232.8654684065014635 -1.47e-02 4.92e-03 1.69e-02 1.08e-02 0.000 0.1 + 5 -232.8973065301394740 -3.18e-02 1.06e-03 4.19e-03 4.59e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -232.8974947498664960 -1.88e-04 4.00e-04 1.56e-03 1.12e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -232.8975080354053375 -1.33e-05 2.71e-04 1.29e-03 3.22e-04 0.1 + 8 -232.8975012623031944 6.77e-06 1.56e-04 9.41e-04 9.45e-04 0.0 + 9 -232.8975097081154786 -8.45e-06 6.30e-05 2.73e-04 6.00e-05 0.0 + 10 -232.8975096042341306 1.04e-07 3.16e-05 1.97e-04 8.26e-05 0.0 + 11 -232.8975098204299456 -2.16e-07 1.69e-05 8.73e-05 2.37e-05 0.0 + 12 -232.8975097906259180 2.98e-08 1.16e-05 7.28e-05 6.26e-05 0.0 + 13 -232.8975098265660790 -3.59e-08 5.34e-06 2.95e-05 5.57e-06 0.0 + 14 -232.8975098234803909 3.09e-09 3.34e-06 2.00e-05 8.70e-06 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.89750982743453 Eh -6337.46343 eV + +Components: +Nuclear Repulsion : 199.22227975728890 Eh 5421.11384 eV +Electronic Energy : -432.11978958472343 Eh -11758.57727 eV +One Electron Energy: -706.46904156996209 Eh -19223.99995 eV +Two Electron Energy: 274.34925198523865 Eh 7465.42268 eV + +Virial components: +Potential Energy : -463.43222341475786 Eh -12610.63191 eV +Kinetic Energy : 230.53471358732332 Eh 6273.16848 eV +Virial Ratio : 2.01024919936501 + +DFT components: +N(Alpha) : 22.000004219832 electrons +N(Beta) : 22.000004219832 electrons +N(Total) : 44.000008439664 electrons +E(X) : -33.701857797269 Eh +E(C) : -1.424745110288 Eh +E(XC) : -35.126602907557 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.0857e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0002e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3383e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1238e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.6979e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3082e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900748 -269.4130 + 1 2.0000 -9.900702 -269.4118 + 2 2.0000 -9.898195 -269.3436 + 3 2.0000 -9.897315 -269.3196 + 4 2.0000 -9.893211 -269.2079 + 5 2.0000 -9.892773 -269.1960 + 6 2.0000 -0.744677 -20.2637 + 7 2.0000 -0.697851 -18.9895 + 8 2.0000 -0.647698 -17.6248 + 9 2.0000 -0.545214 -14.8360 + 10 2.0000 -0.521799 -14.1989 + 11 2.0000 -0.471976 -12.8431 + 12 2.0000 -0.441322 -12.0090 + 13 2.0000 -0.416629 -11.3371 + 14 2.0000 -0.376710 -10.2508 + 15 2.0000 -0.347769 -9.4633 + 16 2.0000 -0.339203 -9.2302 + 17 2.0000 -0.325246 -8.8504 + 18 2.0000 -0.312475 -8.5029 + 19 2.0000 -0.294654 -8.0179 + 20 2.0000 -0.259625 -7.0648 + 21 2.0000 -0.194840 -5.3019 + 22 0.0000 -0.073274 -1.9939 + 23 0.0000 -0.011709 -0.3186 + 24 0.0000 0.040116 1.0916 + 25 0.0000 0.065175 1.7735 + 26 0.0000 0.066530 1.8104 + 27 0.0000 0.073027 1.9872 + 28 0.0000 0.097236 2.6459 + 29 0.0000 0.098566 2.6821 + 30 0.0000 0.125215 3.4073 + 31 0.0000 0.148276 4.0348 + 32 0.0000 0.182590 4.9685 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.038483 + 1 C : 0.000804 + 2 C : 0.020343 + 3 C : 0.007748 + 4 C : -0.015723 + 5 C : -0.038803 + 6 H : 0.020071 + 7 H : 0.021772 + 8 H : -0.000220 + 9 H : -0.012601 + 10 H : -0.011920 + 11 H : 0.003308 + 12 H : 0.023979 + 13 H : 0.019725 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.124096 s : 3.124096 + pz : 0.967748 p : 2.890650 + px : 0.979563 + py : 0.943339 + dz2 : 0.001561 d : 0.023738 + dxz : 0.006693 + dyz : 0.001782 + dx2y2 : 0.004732 + dxy : 0.008970 + + 1 C s : 3.131517 s : 3.131517 + pz : 0.948031 p : 2.833637 + px : 0.962107 + py : 0.923499 + dz2 : 0.004128 d : 0.034042 + dxz : 0.008436 + dyz : 0.003777 + dx2y2 : 0.007605 + dxy : 0.010096 + + 2 C s : 3.139232 s : 3.139232 + pz : 0.945839 p : 2.806065 + px : 0.959688 + py : 0.900538 + dz2 : 0.004172 d : 0.034359 + dxz : 0.008691 + dyz : 0.003602 + dx2y2 : 0.007530 + dxy : 0.010365 + + 3 C s : 3.143783 s : 3.143783 + pz : 0.944187 p : 2.814850 + px : 0.956245 + py : 0.914418 + dz2 : 0.003045 d : 0.033619 + dxz : 0.008584 + dyz : 0.003653 + dx2y2 : 0.007938 + dxy : 0.010399 + + 4 C s : 3.139407 s : 3.139407 + pz : 0.950346 p : 2.842527 + px : 0.960015 + py : 0.932166 + dz2 : 0.003065 d : 0.033790 + dxz : 0.008318 + dyz : 0.004058 + dx2y2 : 0.008456 + dxy : 0.009893 + + 5 C s : 3.123249 s : 3.123249 + pz : 0.971145 p : 2.891649 + px : 0.980417 + py : 0.940087 + dz2 : 0.001672 d : 0.023905 + dxz : 0.006505 + dyz : 0.002008 + dx2y2 : 0.005015 + dxy : 0.008704 + + 6 H s : 0.955956 s : 0.955956 + pz : 0.006613 p : 0.023973 + px : 0.007606 + py : 0.009754 + + 7 H s : 0.954023 s : 0.954023 + pz : 0.008352 p : 0.024205 + px : 0.006793 + py : 0.009060 + + 8 H s : 0.975985 s : 0.975985 + pz : 0.006814 p : 0.024235 + px : 0.007197 + py : 0.010224 + + 9 H s : 0.989140 s : 0.989140 + pz : 0.006395 p : 0.023461 + px : 0.007381 + py : 0.009685 + + 10 H s : 0.988844 s : 0.988844 + pz : 0.008208 p : 0.023076 + px : 0.005759 + py : 0.009109 + + 11 H s : 0.973218 s : 0.973218 + pz : 0.008247 p : 0.023473 + px : 0.005657 + py : 0.009570 + + 12 H s : 0.951862 s : 0.951862 + pz : 0.006427 p : 0.024158 + px : 0.008345 + py : 0.009387 + + 13 H s : 0.956547 s : 0.956547 + pz : 0.008261 p : 0.023728 + px : 0.006088 + py : 0.009379 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.043192 + 1 C : -0.030659 + 2 C : -0.029195 + 3 C : -0.029882 + 4 C : -0.035310 + 5 C : -0.047603 + 6 H : 0.021833 + 7 H : 0.022541 + 8 H : 0.030154 + 9 H : 0.032146 + 10 H : 0.030922 + 11 H : 0.031218 + 12 H : 0.024282 + 13 H : 0.022745 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.887466 s : 2.887466 + pz : 1.000229 p : 3.089299 + px : 1.067354 + py : 1.021716 + dz2 : 0.004514 d : 0.066427 + dxz : 0.017168 + dyz : 0.005473 + dx2y2 : 0.015098 + dxy : 0.024173 + + 1 C s : 2.864141 s : 2.864141 + pz : 0.983004 p : 3.074653 + px : 1.081274 + py : 1.010374 + dz2 : 0.010137 d : 0.091865 + dxz : 0.021172 + dyz : 0.010496 + dx2y2 : 0.022958 + dxy : 0.027102 + + 2 C s : 2.856672 s : 2.856672 + pz : 0.991625 p : 3.078277 + px : 1.075362 + py : 1.011290 + dz2 : 0.010252 d : 0.094245 + dxz : 0.022465 + dyz : 0.009982 + dx2y2 : 0.022581 + dxy : 0.028965 + + 3 C s : 2.861875 s : 2.861875 + pz : 0.994205 p : 3.075836 + px : 1.070732 + py : 1.010900 + dz2 : 0.007811 d : 0.092171 + dxz : 0.022133 + dyz : 0.009588 + dx2y2 : 0.023149 + dxy : 0.029490 + + 4 C s : 2.870660 s : 2.870660 + pz : 0.986823 p : 3.073877 + px : 1.079244 + py : 1.007810 + dz2 : 0.007803 d : 0.090772 + dxz : 0.021010 + dyz : 0.010442 + dx2y2 : 0.024409 + dxy : 0.027108 + + 5 C s : 2.887487 s : 2.887487 + pz : 1.002420 p : 3.093129 + px : 1.070266 + py : 1.020443 + dz2 : 0.004928 d : 0.066986 + dxz : 0.016519 + dyz : 0.006005 + dx2y2 : 0.015830 + dxy : 0.023705 + + 6 H s : 0.908508 s : 0.908508 + pz : 0.019676 p : 0.069659 + px : 0.020658 + py : 0.029325 + + 7 H s : 0.906879 s : 0.906879 + pz : 0.025075 p : 0.070580 + px : 0.018481 + py : 0.027024 + + 8 H s : 0.899126 s : 0.899126 + pz : 0.020067 p : 0.070720 + px : 0.020203 + py : 0.030450 + + 9 H s : 0.899036 s : 0.899036 + pz : 0.019300 p : 0.068818 + px : 0.020455 + py : 0.029063 + + 10 H s : 0.901233 s : 0.901233 + pz : 0.024285 p : 0.067845 + px : 0.016166 + py : 0.027394 + + 11 H s : 0.900899 s : 0.900899 + pz : 0.023902 p : 0.067883 + px : 0.015375 + py : 0.028605 + + 12 H s : 0.905228 s : 0.905228 + pz : 0.019152 p : 0.070490 + px : 0.023204 + py : 0.028134 + + 13 H s : 0.908666 s : 0.908666 + pz : 0.024841 p : 0.068589 + px : 0.015520 + py : 0.028227 + + + + ***************************** + * 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 6.0385 6.0000 -0.0385 3.9413 3.9413 0.0000 + 1 C 5.9992 6.0000 0.0008 4.0147 4.0147 0.0000 + 2 C 5.9797 6.0000 0.0203 3.8835 3.8835 0.0000 + 3 C 5.9923 6.0000 0.0077 3.8924 3.8924 -0.0000 + 4 C 6.0157 6.0000 -0.0157 4.0312 4.0312 -0.0000 + 5 C 6.0388 6.0000 -0.0388 3.9345 3.9345 0.0000 + 6 H 0.9799 1.0000 0.0201 0.9819 0.9819 0.0000 + 7 H 0.9782 1.0000 0.0218 0.9726 0.9726 0.0000 + 8 H 1.0002 1.0000 -0.0002 0.9889 0.9889 0.0000 + 9 H 1.0126 1.0000 -0.0126 0.9859 0.9859 -0.0000 + 10 H 1.0119 1.0000 -0.0119 0.9851 0.9851 0.0000 + 11 H 0.9967 1.0000 0.0033 0.9865 0.9865 0.0000 + 12 H 0.9760 1.0000 0.0240 0.9726 0.9726 0.0000 + 13 H 0.9803 1.0000 0.0197 0.9826 0.9826 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8837 B( 0-C , 3-C ) : 0.1240 B( 0-C , 6-H ) : 0.9521 +B( 0-C , 7-H ) : 0.9425 B( 1-C , 2-C ) : 1.1249 B( 1-C , 8-H ) : 0.9558 +B( 2-C , 3-C ) : 1.6894 B( 2-C , 5-C ) : 0.1154 B( 2-C , 9-H ) : 0.9643 +B( 3-C , 4-C ) : 1.1254 B( 3-C , 10-H ) : 0.9606 B( 4-C , 5-C ) : 1.8970 +B( 4-C , 11-H ) : 0.9508 B( 5-C , 12-H ) : 0.9418 B( 5-C , 13-H ) : 0.9475 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.176 sec +Sum of individual times .... 1.119 sec ( 95.1%) + +SCF preparation .... 0.412 sec ( 35.0%) +Fock matrix formation .... 0.601 sec ( 51.1%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.161 sec ( 26.8% of F) + XC integration .... 0.430 sec ( 71.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.129 sec ( 30.0% of XC) + Density eval. .... 0.059 sec ( 13.7% of XC) + XC-Functional eval. .... 0.028 sec ( 6.6% of XC) + XC-Potential eval. .... 0.080 sec ( 18.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.013 sec ( 1.1%) +Total Energy calculation .... 0.008 sec ( 0.7%) +Population analysis .... 0.006 sec ( 0.5%) +Orbital Transformation .... 0.007 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.035 sec ( 3.0%) +SOSCF solution .... 0.036 sec ( 3.1%) +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.010379941 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.907889768930 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000331690 -0.000055198 0.000108096 + 2 C : 0.000232769 -0.000053710 0.000086875 + 3 C : 0.000137967 0.000138719 -0.000073990 + 4 C : -0.000104621 0.000135413 -0.000120914 + 5 C : -0.000247317 -0.000063418 -0.000003658 + 6 C : -0.000346524 -0.000071362 -0.000018000 + 7 H : 0.000066552 -0.000008386 0.000019710 + 8 H : 0.000058249 -0.000021373 0.000027576 + 9 H : 0.000075387 -0.000031839 0.000038763 + 10 H : 0.000030859 0.000051451 -0.000031576 + 11 H : -0.000019792 0.000050477 -0.000041165 + 12 H : -0.000083359 -0.000034985 0.000008780 + 13 H : -0.000062864 -0.000023922 0.000004810 + 14 H : -0.000068995 -0.000011868 -0.000005307 + +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 ... 0.0007157994 +RMS gradient ... 0.0001104503 +MAX gradient ... 0.0003465242 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007873285 -0.000216091 -0.001444927 + 2 C : -0.018377407 -0.010743674 0.004160273 + 3 C : -0.020794499 0.007544799 -0.009776468 + 4 C : 0.040550425 0.013075965 -0.001374606 + 5 C : -0.005270529 -0.001819624 0.000263728 + 6 C : 0.012964258 -0.008072920 0.008567065 + 7 H : -0.005360256 -0.008208103 0.004950810 + 8 H : -0.005824001 0.009788332 -0.008386157 + 9 H : 0.013284706 0.007856429 -0.003067714 + 10 H : -0.011592153 -0.007723261 0.003314288 + 11 H : 0.004201138 -0.006589057 0.005709107 + 12 H : -0.008177774 0.000019672 -0.001673012 + 13 H : 0.007442005 0.009340352 -0.005356067 + 14 H : 0.004827371 -0.004252820 0.004113682 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000427595 0.0000506286 0.0000790247 + +Norm of the Cartesian gradient ... 0.0666390952 +RMS gradient ... 0.0102826356 +MAX gradient ... 0.0405504247 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.286 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.011 sec ( 3.9%) +RI-J Coulomb gradient .... 0.072 sec ( 25.3%) +XC gradient .... 0.167 sec ( 58.6%) + +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 .... -232.907889769 Eh +Current gradient norm .... 0.066639095 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 .... 0.988412253 +Lowest eigenvalues of augmented Hessian: + -0.012123523 0.016405935 0.018407214 0.028287327 0.028454558 +Length of the computed step .... 0.153572903 +The final length of the internal step .... 0.153572903 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0215045077 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0893908289 RMS(Int)= 2.1552006561 + Iter 5: RMS(Cart)= 0.0000000033 RMS(Int)= 0.0000000022 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0117424510 0.0001000000 NO + MAX gradient 0.0574765694 0.0003000000 NO + RMS step 0.0215045077 0.0020000000 NO + MAX step 0.0712102370 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0377 Max(Angles) 2.59 + 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) 1.3414 -0.019496 0.0136 1.3550 + 2. B(C 2,C 1) 1.4402 -0.012178 0.0121 1.4523 + 3. B(C 3,C 2) 1.3244 -0.057477 0.0377 1.3621 + 4. B(C 4,C 3) 1.4557 -0.001833 0.0019 1.4576 + 5. B(C 5,C 4) 1.3341 -0.026159 0.0178 1.3519 + 6. B(H 6,C 0) 1.0869 -0.010941 0.0154 1.1023 + 7. B(H 7,C 0) 1.0809 -0.014094 0.0194 1.1003 + 8. B(H 8,C 1) 1.0801 -0.013658 0.0187 1.0989 + 9. B(H 9,C 2) 1.0831 -0.013315 0.0185 1.1016 + 10. B(H 10,C 3) 1.0888 -0.009675 0.0137 1.1025 + 11. B(H 11,C 4) 1.0961 -0.003635 0.0053 1.1014 + 12. B(H 12,C 5) 1.0813 -0.013052 0.0180 1.0993 + 13. B(H 13,C 5) 1.0931 -0.007323 0.0105 1.1036 + 14. A(H 6,C 0,H 7) 115.90 -0.001459 0.25 116.15 + 15. A(C 1,C 0,H 6) 121.67 0.000529 -0.10 121.57 + 16. A(C 1,C 0,H 7) 122.43 0.000930 -0.16 122.27 + 17. A(C 2,C 1,H 8) 123.50 0.013270 -2.00 121.51 + 18. A(C 0,C 1,H 8) 116.03 -0.002680 0.53 116.56 + 19. A(C 0,C 1,C 2) 120.47 -0.010590 1.46 121.93 + 20. A(C 3,C 2,H 9) 117.97 0.004146 -0.41 117.55 + 21. A(C 1,C 2,H 9) 118.99 0.014919 -2.18 116.81 + 22. A(C 1,C 2,C 3) 123.04 -0.019065 2.59 125.63 + 23. A(C 2,C 3,C 4) 123.54 -0.017139 2.34 125.88 + 24. A(C 4,C 3,H 10) 116.02 0.008788 -1.25 114.77 + 25. A(C 2,C 3,H 10) 120.44 0.008350 -1.09 119.35 + 26. A(C 5,C 4,H 11) 115.24 -0.006272 1.01 116.26 + 27. A(C 3,C 4,H 11) 121.99 0.009295 -1.46 120.53 + 28. A(C 3,C 4,C 5) 122.77 -0.003023 0.44 123.21 + 29. A(H 12,C 5,H 13) 117.05 0.000810 -0.14 116.91 + 30. A(C 4,C 5,H 13) 119.78 -0.003651 0.56 120.35 + 31. A(C 4,C 5,H 12) 123.17 0.002841 -0.42 122.75 + 32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00 + 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 0.000001 -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 -0.000005 0.01 0.01 + 37. D(H 9,C 2,C 1,C 0) -0.00 0.000000 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 -0.000002 0.00 -180.00 + 40. D(H 10,C 3,C 2,H 9) -0.00 -0.000006 0.01 0.01 + 41. D(H 10,C 3,C 2,C 1) 180.00 -0.000003 0.00 180.00 + 42. D(C 4,C 3,C 2,H 9) -180.00 -0.000007 0.01 -179.99 + 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000004 0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) 0.00 0.000003 -0.01 -0.00 + 45. D(C 5,C 4,C 3,H 10) 0.00 0.000003 -0.01 -0.00 + 46. D(C 5,C 4,C 3,C 2) -180.00 0.000004 -0.01 -180.01 + 47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.00 -180.00 + 48. D(H 13,C 5,C 4,H 11) 180.00 -0.000002 0.00 180.00 + 49. D(H 13,C 5,C 4,C 3) -0.00 -0.000003 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 0.000000 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.516 %) +Internal coordinates : 0.000 s ( 0.330 %) +B/P matrices and projection : 0.000 s ( 7.208 %) +Hessian update/contruction : 0.000 s ( 2.416 %) +Making the step : 0.000 s ( 4.667 %) +Converting the step to Cartesian: 0.000 s ( 0.888 %) +Storing new data : 0.000 s ( 0.454 %) +Checking convergence : 0.000 s ( 0.413 %) +Final printing : 0.004 s (83.106 %) +Total time : 0.005 s + +Time for energy+gradient : 4.218 s +Time for complete geometry iter : 4.892 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.804914 -0.220711 0.700773 + C 1.468385 -0.318201 0.500431 + C 0.746770 0.622451 -0.338461 + C -0.591423 0.595754 -0.591117 + C -1.540431 -0.378681 -0.067206 + C -2.861329 -0.354034 -0.353958 + H 3.401729 0.579621 0.233476 + H 3.357205 -0.930136 1.335072 + H 0.954951 -1.147759 1.006126 + H 1.338126 1.424444 -0.808099 + H -1.033110 1.364405 -1.246543 + H -1.201222 -1.188588 0.597668 + H -3.570412 -1.092976 0.045495 + H -3.274155 0.428448 -1.013653 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.300520 -0.417083 1.324268 + 1 C 6.0000 0 12.011 2.774845 -0.601312 0.945678 + 2 C 6.0000 0 12.011 1.411192 1.176261 -0.639599 + 3 C 6.0000 0 12.011 -1.117628 1.125813 -1.117050 + 4 C 6.0000 0 12.011 -2.910993 -0.715603 -0.127001 + 5 C 6.0000 0 12.011 -5.407128 -0.669027 -0.668885 + 6 H 1.0000 0 1.008 6.428336 1.095324 0.441205 + 7 H 1.0000 0 1.008 6.344198 -1.757702 2.522920 + 8 H 1.0000 0 1.008 1.804597 -2.168950 1.901302 + 9 H 1.0000 0 1.008 2.528691 2.691809 -1.527086 + 10 H 1.0000 0 1.008 -1.952295 2.578352 -2.355625 + 11 H 1.0000 0 1.008 -2.269980 -2.246107 1.129430 + 12 H 1.0000 0 1.008 -6.747100 -2.065425 0.085973 + 13 H 1.0000 0 1.008 -6.187256 0.809649 -1.915527 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.354973223297 0.00000000 0.00000000 + C 2 1 0 1.452340318343 121.93139110 0.00000000 + C 3 2 1 1.362097567893 125.63300543 180.00429491 + C 4 3 2 1.457608905890 125.87910899 0.00000000 + C 5 4 3 1.351889770164 123.21059407 179.99340291 + H 1 2 3 1.102308694257 121.57484241 0.00000000 + H 1 2 3 1.100293143582 122.27358781 180.00104656 + H 2 1 3 1.098866519607 116.56113688 179.99689743 + H 3 2 1 1.101569026079 116.81217180 0.00000000 + H 4 3 2 1.102494238305 119.35391600 180.00178570 + H 5 4 3 1.101394979194 120.53404264 0.00000000 + H 6 5 4 1.099270645123 122.74681939 180.00028134 + H 6 5 4 1.103585357342 120.34617993 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.560528310827 0.00000000 0.00000000 + C 2 1 0 2.744525454921 121.93139110 0.00000000 + C 3 2 1 2.573991370998 125.63300543 180.00429491 + C 4 3 2 2.754481642497 125.87910899 0.00000000 + C 5 4 3 2.554701428860 123.21059407 179.99340291 + H 1 2 3 2.083061547187 121.57484241 0.00000000 + H 1 2 3 2.079252708401 122.27358781 180.00104656 + H 2 1 3 2.076556779793 116.56113688 179.99689743 + H 3 2 1 2.081663776900 116.81217180 0.00000000 + H 4 3 2 2.083412174623 119.35391600 180.00178570 + H 5 4 3 2.081334875953 120.53404264 0.00000000 + H 6 5 4 2.077320466341 122.74681939 180.00028134 + H 6 5 4 2.085474090783 120.34617993 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 ... 1709 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4581 + la=0 lb=0: 563 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 194 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.61 + MB left = 4090.39 + 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= 195.607470235634 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.767e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 62243 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +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 -232.9025359611803196 0.00e+00 1.87e-03 1.44e-02 1.15e-02 0.700 0.1 + 2 -232.9032092681268296 -6.73e-04 1.61e-03 1.21e-02 8.79e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -232.9036831685854168 -4.74e-04 1.18e-03 8.66e-03 6.31e-03 0.700 0.1 + 4 -232.9040078445064523 -3.25e-04 2.84e-03 2.09e-02 4.46e-03 0.000 0.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -232.9047629934062229 -7.55e-04 1.23e-04 7.22e-04 5.84e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -232.9047651836762043 -2.19e-06 7.54e-05 5.32e-04 1.11e-04 0.1 + 7 -232.9047650886244583 9.51e-08 4.72e-05 2.69e-04 1.08e-04 0.0 + 8 -232.9047655228616236 -4.34e-07 3.50e-05 2.31e-04 7.83e-05 0.0 + 9 -232.9047653851318387 1.38e-07 2.26e-05 1.53e-04 1.00e-04 0.0 + 10 -232.9047655724569950 -1.87e-07 9.40e-06 5.54e-05 1.33e-05 0.0 + 11 -232.9047655676652084 4.79e-09 5.73e-06 3.69e-05 1.49e-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 : -232.90476557607604 Eh -6337.66087 eV + +Components: +Nuclear Repulsion : 195.60747023563408 Eh 5322.74987 eV +Electronic Energy : -428.51223581171013 Eh -11660.41074 eV +One Electron Energy: -699.31082296787667 Eh -19029.21492 eV +Two Electron Energy: 270.79858715616655 Eh 7368.80418 eV + +Virial components: +Potential Energy : -463.04547973566196 Eh -12600.10808 eV +Kinetic Energy : 230.14071415958591 Eh 6262.44721 eV +Virial Ratio : 2.01201026696464 + +DFT components: +N(Alpha) : 22.000012436162 electrons +N(Beta) : 22.000012436162 electrons +N(Total) : 44.000024872324 electrons +E(X) : -33.610586352861 Eh +E(C) : -1.418759782707 Eh +E(XC) : -35.029346135568 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.7918e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6916e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.7277e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.8389e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4915e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2003e-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 -0.010151797 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.914917373413 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000312930 -0.000050268 0.000100667 + 2 C : 0.000239984 -0.000053825 0.000088418 + 3 C : 0.000133825 0.000134303 -0.000071596 + 4 C : -0.000103594 0.000130130 -0.000116836 + 5 C : -0.000253929 -0.000063559 -0.000004903 + 6 C : -0.000325477 -0.000064909 -0.000018447 + 7 H : 0.000065621 -0.000006960 0.000018478 + 8 H : 0.000055596 -0.000019460 0.000025632 + 9 H : 0.000074187 -0.000033859 0.000039999 + 10 H : 0.000028721 0.000049478 -0.000030559 + 11 H : -0.000018328 0.000047801 -0.000038903 + 12 H : -0.000082106 -0.000036451 0.000010114 + 13 H : -0.000059994 -0.000022073 0.000004039 + 14 H : -0.000067436 -0.000010347 -0.000006103 + +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 ... 0.0006947626 +RMS gradient ... 0.0001072042 +MAX gradient ... 0.0003254767 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.003508341 0.000318315 -0.000947488 + 2 C : -0.010167833 -0.005317363 0.001863224 + 3 C : 0.001079228 0.004026197 -0.002738329 + 4 C : 0.008719983 0.006873705 -0.003286541 + 5 C : 0.001064528 -0.001266684 0.001161378 + 6 C : 0.003835348 -0.003766439 0.003546544 + 7 H : 0.000478020 -0.000679417 0.000595059 + 8 H : 0.000864715 0.000761730 -0.000384344 + 9 H : 0.005944025 -0.000001945 0.001201997 + 10 H : -0.002289585 -0.000057573 -0.000436549 + 11 H : -0.001240729 -0.001241910 0.000656104 + 12 H : -0.005203668 -0.000864744 -0.000423634 + 13 H : -0.000510676 0.000837326 -0.000719033 + 14 H : 0.000934987 0.000378801 -0.000088388 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000693457 0.0000773727 0.0001099140 + +Norm of the Cartesian gradient ... 0.0207777214 +RMS gradient ... 0.0032060720 +MAX gradient ... 0.0101678334 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.353 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 5.2%) +RI-J Coulomb gradient .... 0.098 sec ( 27.9%) +XC gradient .... 0.195 sec ( 55.4%) + +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 .... -232.914917373 Eh +Current gradient norm .... 0.020777721 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 .... 0.998123961 +Lowest eigenvalues of augmented Hessian: + -0.001140175 0.016405936 0.018407219 0.028287335 0.028454558 +Length of the computed step .... 0.061340544 +The final length of the internal step .... 0.061340544 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0085893941 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0187114277 RMS(Int)= 2.1550747746 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000572233 +Previously predicted energy change .... -0.006204726 +Actually observed energy change .... -0.007027604 +Ratio of predicted to observed change .... 1.132621269 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0070276045 0.0000050000 NO + RMS gradient 0.0026725595 0.0001000000 NO + MAX gradient 0.0085879908 0.0003000000 NO + RMS step 0.0085893941 0.0020000000 NO + MAX step 0.0302753059 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0080 Max(Angles) 1.73 + Max(Dihed) 0.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3550 -0.002217 0.0026 1.3575 + 2. B(C 2,C 1) 1.4523 0.001363 -0.0011 1.4512 + 3. B(C 3,C 2) 1.3621 -0.007642 0.0080 1.3701 + 4. B(C 4,C 3) 1.4576 0.004294 -0.0056 1.4520 + 5. B(C 5,C 4) 1.3519 -0.004788 0.0049 1.3568 + 6. B(H 6,C 0) 1.1023 -0.000489 0.0015 1.1039 + 7. B(H 7,C 0) 1.1003 -0.000277 0.0013 1.1016 + 8. B(H 8,C 1) 1.0989 -0.002221 0.0047 1.1035 + 9. B(H 9,C 2) 1.1016 -0.001085 0.0027 1.1043 + 10. B(H 10,C 3) 1.1025 -0.000759 0.0020 1.1045 + 11. B(H 11,C 4) 1.1014 -0.001224 0.0025 1.1039 + 12. B(H 12,C 5) 1.0993 -0.000497 0.0017 1.1009 + 13. B(H 13,C 5) 1.1036 -0.000026 0.0005 1.1041 + 14. A(H 6,C 0,H 7) 116.15 -0.001443 0.33 116.48 + 15. A(C 1,C 0,H 6) 121.57 0.000433 -0.11 121.47 + 16. A(C 1,C 0,H 7) 122.27 0.001010 -0.22 122.05 + 17. A(C 2,C 1,H 8) 121.51 0.008588 -1.73 119.77 + 18. A(C 0,C 1,H 8) 116.56 -0.003127 0.71 117.27 + 19. A(C 0,C 1,C 2) 121.93 -0.005461 1.02 122.95 + 20. A(C 3,C 2,H 9) 117.55 0.000040 0.04 117.59 + 21. A(C 1,C 2,H 9) 116.81 0.004332 -0.91 115.90 + 22. A(C 1,C 2,C 3) 125.63 -0.004372 0.87 126.50 + 23. A(C 2,C 3,C 4) 125.88 -0.003467 0.69 126.57 + 24. A(C 4,C 3,H 10) 114.77 -0.000049 -0.01 114.76 + 25. A(C 2,C 3,H 10) 119.35 0.003517 -0.68 118.67 + 26. A(C 5,C 4,H 11) 116.26 -0.004674 0.99 117.24 + 27. A(C 3,C 4,H 11) 120.53 0.006044 -1.27 119.27 + 28. A(C 3,C 4,C 5) 123.21 -0.001369 0.28 123.49 + 29. A(H 12,C 5,H 13) 116.91 -0.000066 0.01 116.91 + 30. A(C 4,C 5,H 13) 120.35 -0.002181 0.44 120.79 + 31. A(C 4,C 5,H 12) 122.75 0.002247 -0.45 122.30 + 32. D(H 8,C 1,C 0,H 7) -0.00 -0.000001 0.00 0.00 + 33. D(C 2,C 1,C 0,H 7) -180.00 0.000005 -0.01 -180.01 + 34. D(C 2,C 1,C 0,H 6) -0.00 0.000003 -0.01 -0.01 + 35. D(H 8,C 1,C 0,H 6) 180.00 -0.000004 0.01 180.01 + 36. D(C 3,C 2,C 1,H 8) 0.01 0.000004 -0.01 -0.01 + 37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.01 -0.00 + 38. D(C 3,C 2,C 1,C 0) -180.00 -0.000003 0.00 -179.99 + 39. D(H 9,C 2,C 1,H 8) -180.00 0.000008 -0.02 -180.02 + 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01 + 41. D(H 10,C 3,C 2,C 1) -180.00 0.000002 -0.01 -180.00 + 42. D(C 4,C 3,C 2,H 9) -179.99 -0.000003 0.01 -179.99 + 43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00 + 45. D(C 5,C 4,C 3,H 10) -0.00 0.000001 -0.00 -0.01 + 46. D(C 5,C 4,C 3,C 2) 179.99 0.000002 -0.00 179.99 + 47. D(H 11,C 4,C 3,H 10) 180.00 -0.000003 0.01 180.00 + 48. D(H 13,C 5,C 4,H 11) -180.00 0.000001 -0.00 -180.00 + 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000003 0.01 0.01 + 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 -0.000003 0.01 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.301 %) +Internal coordinates : 0.000 s ( 0.241 %) +B/P matrices and projection : 0.001 s (23.441 %) +Hessian update/contruction : 0.000 s ( 2.446 %) +Making the step : 0.000 s ( 3.890 %) +Converting the step to Cartesian: 0.000 s ( 0.501 %) +Storing new data : 0.000 s ( 0.341 %) +Checking convergence : 0.000 s ( 0.341 %) +Final printing : 0.003 s (68.478 %) +Total time : 0.005 s + +Time for energy+gradient : 4.110 s +Time for complete geometry iter : 4.760 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.827419 -0.217045 0.702606 + C 1.488382 -0.314024 0.501319 + C 0.746160 0.613587 -0.332134 + C -0.600197 0.584483 -0.584667 + C -1.556343 -0.379509 -0.069964 + C -2.881054 -0.349019 -0.361658 + H 3.423960 0.584872 0.234025 + H 3.376126 -0.929686 1.338738 + H 0.960224 -1.142631 1.003586 + H 1.337708 1.418188 -0.803451 + H -1.032807 1.359060 -1.242467 + H -1.203922 -1.186614 0.595557 + H -3.589038 -1.090370 0.039854 + H -3.296617 0.432745 -1.021342 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.343047 -0.410156 1.327732 + 1 C 6.0000 0 12.011 2.812634 -0.593419 0.947356 + 2 C 6.0000 0 12.011 1.410038 1.159512 -0.627642 + 3 C 6.0000 0 12.011 -1.134209 1.104513 -1.104860 + 4 C 6.0000 0 12.011 -2.941062 -0.717168 -0.132213 + 5 C 6.0000 0 12.011 -5.444404 -0.659551 -0.683435 + 6 H 1.0000 0 1.008 6.470347 1.105248 0.442243 + 7 H 1.0000 0 1.008 6.379953 -1.756852 2.529848 + 8 H 1.0000 0 1.008 1.814560 -2.159260 1.896503 + 9 H 1.0000 0 1.008 2.527901 2.679987 -1.518303 + 10 H 1.0000 0 1.008 -1.951722 2.568251 -2.347923 + 11 H 1.0000 0 1.008 -2.275082 -2.242376 1.125440 + 12 H 1.0000 0 1.008 -6.782299 -2.060500 0.075312 + 13 H 1.0000 0 1.008 -6.229703 0.817769 -1.930056 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357549845109 0.00000000 0.00000000 + C 2 1 0 1.451206233460 122.95429986 0.00000000 + C 3 2 1 1.370145382546 126.50174780 180.00709058 + C 4 3 2 1.452037940308 126.57128402 0.00000000 + C 5 4 3 1.356788758771 123.48999603 179.98871962 + H 1 2 3 1.103857337588 121.46659376 0.00000000 + H 1 2 3 1.101635258848 122.05266325 179.98988455 + H 2 1 3 1.103545546886 117.27287455 180.01315085 + H 3 2 1 1.104287547990 115.90483993 0.00000000 + H 4 3 2 1.104455440083 118.67042659 179.99671930 + H 5 4 3 1.103873972706 119.26752000 0.00000000 + H 6 5 4 1.100932676368 122.29871879 180.00626577 + H 6 5 4 1.104096479129 120.78702523 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.565397420403 0.00000000 0.00000000 + C 2 1 0 2.742382345080 122.95429986 0.00000000 + C 3 2 1 2.589199536669 126.50174780 180.00709058 + C 4 3 2 2.743954043244 126.57128402 0.00000000 + C 5 4 3 2.563959175660 123.48999603 179.98871962 + H 1 2 3 2.085988058962 121.46659376 0.00000000 + H 1 2 3 2.081788938695 122.05266325 179.98988455 + H 2 1 3 2.085398859923 117.27287455 180.01315085 + H 3 2 1 2.086801038800 115.90483993 0.00000000 + H 4 3 2 2.087118308877 118.67042659 179.99671930 + H 5 4 3 2.086019494779 119.26752000 0.00000000 + H 6 5 4 2.080461250220 122.29871879 180.00626577 + H 6 5 4 2.086439970980 120.78702523 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 ... 1702 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4559 + la=0 lb=0: 559 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 191 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.60 + MB left = 4090.40 + 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= 194.992274328354 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.006e-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 ... 62246 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +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 -232.9054164556507374 0.00e+00 1.41e-03 7.96e-03 5.80e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9055615674916737 -1.45e-04 5.14e-04 2.36e-03 6.07e-04 0.0 + 3 -232.9055619766483289 -4.09e-07 3.22e-04 1.67e-03 7.76e-04 0.0 + 4 -232.9055712452698970 -9.27e-06 2.62e-04 1.15e-03 5.05e-04 0.0 + 5 -232.9055723592416314 -1.11e-06 1.19e-04 9.42e-04 3.25e-04 0.0 + 6 -232.9055739457819243 -1.59e-06 1.30e-04 6.01e-04 2.31e-04 0.0 + 7 -232.9055741913316808 -2.46e-07 6.65e-05 4.35e-04 1.81e-04 0.0 + 8 -232.9055747103015790 -5.19e-07 7.19e-05 3.09e-04 1.18e-04 0.0 + 9 -232.9055746609745086 4.93e-08 4.31e-05 3.31e-04 1.11e-04 0.0 + 10 -232.9055749262942356 -2.65e-07 4.09e-05 1.55e-04 5.10e-05 0.0 + 11 -232.9055749574829690 -3.12e-08 1.83e-05 7.99e-05 3.85e-05 0.0 + 12 -232.9055750017173239 -4.42e-08 9.99e-06 3.47e-05 1.17e-05 0.0 + 13 -232.9055750058692809 -4.15e-09 4.96e-06 1.75e-05 5.59e-06 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90557500756282 Eh -6337.68290 eV + +Components: +Nuclear Repulsion : 194.99227432835383 Eh 5306.00954 eV +Electronic Energy : -427.89784933591665 Eh -11643.69243 eV +One Electron Energy: -698.08118087990556 Eh -18995.75466 eV +Two Electron Energy: 270.18333154398891 Eh 7352.06222 eV + +Virial components: +Potential Energy : -462.99143175780836 Eh -12598.63736 eV +Kinetic Energy : 230.08585675024554 Eh 6260.95446 eV +Virial Ratio : 2.01225506989931 + +DFT components: +N(Alpha) : 22.000018121960 electrons +N(Beta) : 22.000018121960 electrons +N(Total) : 44.000036243921 electrons +E(X) : -33.598094579926 Eh +E(C) : -1.417927959677 Eh +E(XC) : -35.016022539603 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.1520e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7464e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9568e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0392e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.5927e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1614e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 0 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010107477 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.915682484957 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000309361 -0.000049250 0.000099197 + 2 C : 0.000241022 -0.000053236 0.000088195 + 3 C : 0.000131538 0.000132546 -0.000070770 + 4 C : -0.000102672 0.000127768 -0.000114913 + 5 C : -0.000254280 -0.000063643 -0.000004925 + 6 C : -0.000321499 -0.000063506 -0.000018662 + 7 H : 0.000065515 -0.000006709 0.000018268 + 8 H : 0.000055178 -0.000019035 0.000025237 + 9 H : 0.000073998 -0.000033184 0.000039466 + 10 H : 0.000028303 0.000048856 -0.000030183 + 11 H : -0.000018007 0.000047174 -0.000038376 + 12 H : -0.000081567 -0.000036143 0.000009991 + 13 H : -0.000059643 -0.000021703 0.000003840 + 14 H : -0.000067247 -0.000009935 -0.000006366 + +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 ... 0.0006890823 +RMS gradient ... 0.0001063277 +MAX gradient ... 0.0003214990 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000671466 0.000044169 -0.000168515 + 2 C : -0.005939533 -0.001514501 -0.000098333 + 3 C : 0.003220501 0.001502030 -0.000450562 + 4 C : 0.000944844 0.002713176 -0.001805144 + 5 C : 0.003248227 0.000701953 0.000142322 + 6 C : -0.000107652 -0.001757426 0.001271224 + 7 H : 0.000895597 0.000150858 0.000071340 + 8 H : 0.001138002 -0.000064067 0.000282137 + 9 H : 0.002591032 -0.001174938 0.001398226 + 10 H : -0.000245210 0.000448752 -0.000386395 + 11 H : -0.001733412 -0.000498838 0.000007940 + 12 H : -0.002443839 -0.001066599 0.000295840 + 13 H : -0.000963841 0.000004008 -0.000196772 + 14 H : 0.000066749 0.000511424 -0.000363309 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001062287 0.0001130104 0.0001505250 + +Norm of the Cartesian gradient ... 0.0101326902 +RMS gradient ... 0.0015635080 +MAX gradient ... 0.0059395327 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.271 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.010 sec ( 3.8%) +RI-J Coulomb gradient .... 0.075 sec ( 27.6%) +XC gradient .... 0.155 sec ( 57.0%) + +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 .... -232.915682485 Eh +Current gradient norm .... 0.010132690 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 .... 0.998953558 +Lowest eigenvalues of augmented Hessian: + -0.000364432 0.016405941 0.018407225 0.028287423 0.028454587 +Length of the computed step .... 0.045783981 +The final length of the internal step .... 0.045783981 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0064110397 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0091299624 RMS(Int)= 0.8798376850 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000182598 +Previously predicted energy change .... -0.000572233 +Actually observed energy change .... -0.000765112 +Ratio of predicted to observed change .... 1.337063812 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007651115 0.0000050000 NO + RMS gradient 0.0011876920 0.0001000000 NO + MAX gradient 0.0045236225 0.0003000000 NO + RMS step 0.0064110397 0.0020000000 NO + MAX step 0.0253603782 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0035 Max(Angles) 1.45 + 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) 1.3575 0.001379 -0.0005 1.3570 + 2. B(C 2,C 1) 1.4512 0.001482 -0.0020 1.4492 + 3. B(C 3,C 2) 1.3701 0.001078 0.0018 1.3719 + 4. B(C 4,C 3) 1.4520 0.001596 -0.0035 1.4486 + 5. B(C 5,C 4) 1.3568 0.000802 0.0007 1.3575 + 6. B(H 6,C 0) 1.1039 0.000560 -0.0004 1.1035 + 7. B(H 7,C 0) 1.1016 0.000774 -0.0007 1.1010 + 8. B(H 8,C 1) 1.1035 0.000280 0.0009 1.1045 + 9. B(H 9,C 2) 1.1043 0.000360 0.0004 1.1047 + 10. B(H 10,C 3) 1.1045 0.000325 0.0001 1.1046 + 11. B(H 11,C 4) 1.1039 0.000176 0.0002 1.1041 + 12. B(H 12,C 5) 1.1009 0.000543 -0.0002 1.1007 + 13. B(H 13,C 5) 1.1041 0.000557 -0.0008 1.1033 + 14. A(H 6,C 0,H 7) 116.48 -0.001112 0.37 116.85 + 15. A(C 1,C 0,H 6) 121.47 0.000387 -0.13 121.33 + 16. A(C 1,C 0,H 7) 122.05 0.000724 -0.24 121.82 + 17. A(C 2,C 1,H 8) 119.77 0.004524 -1.45 118.32 + 18. A(C 0,C 1,H 8) 117.27 -0.002060 0.68 117.96 + 19. A(C 0,C 1,C 2) 122.95 -0.002464 0.77 123.72 + 20. A(C 3,C 2,H 9) 117.59 -0.000087 0.03 117.62 + 21. A(C 1,C 2,H 9) 115.90 0.001014 -0.47 115.43 + 22. A(C 1,C 2,C 3) 126.50 -0.000927 0.45 126.95 + 23. A(C 2,C 3,C 4) 126.57 -0.000699 0.35 126.92 + 24. A(C 4,C 3,H 10) 114.76 -0.001500 0.33 115.09 + 25. A(C 2,C 3,H 10) 118.67 0.002198 -0.68 117.99 + 26. A(C 5,C 4,H 11) 117.24 -0.002399 0.81 118.05 + 27. A(C 3,C 4,H 11) 119.27 0.003187 -1.06 118.21 + 28. A(C 3,C 4,C 5) 123.49 -0.000788 0.25 123.74 + 29. A(H 12,C 5,H 13) 116.91 -0.000359 0.09 117.01 + 30. A(C 4,C 5,H 13) 120.79 -0.000993 0.33 121.11 + 31. A(C 4,C 5,H 12) 122.30 0.001352 -0.42 121.88 + 32. D(H 8,C 1,C 0,H 7) 0.00 0.000001 -0.00 0.00 + 33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 -0.00 179.99 + 34. D(C 2,C 1,C 0,H 6) -0.01 0.000001 -0.00 -0.01 + 35. D(H 8,C 1,C 0,H 6) -179.99 0.000002 -0.00 -180.00 + 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 -0.01 + 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) 179.98 0.000000 -0.00 179.98 + 40. D(H 10,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 + 41. D(H 10,C 3,C 2,C 1) 180.00 0.000002 -0.00 179.99 + 42. D(C 4,C 3,C 2,H 9) -179.99 -0.000000 0.00 -179.98 + 43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) -0.00 0.000002 -0.01 -0.01 + 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 0.000001 -0.01 179.98 + 47. D(H 11,C 4,C 3,H 10) -180.00 0.000001 -0.00 -180.00 + 48. D(H 13,C 5,C 4,H 11) 180.00 -0.000001 0.00 180.00 + 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) -0.00 -0.000001 0.00 -0.00 + 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.272 %) +Internal coordinates : 0.000 s ( 0.293 %) +B/P matrices and projection : 0.001 s (29.056 %) +Hessian update/contruction : 0.000 s ( 3.161 %) +Making the step : 0.000 s ( 4.270 %) +Converting the step to Cartesian: 0.000 s ( 0.691 %) +Storing new data : 0.000 s ( 0.481 %) +Checking convergence : 0.000 s ( 0.461 %) +Final printing : 0.003 s (61.273 %) +Total time : 0.005 s + +Time for energy+gradient : 3.688 s +Time for complete geometry iter : 4.328 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.835322 -0.217014 0.704219 + C 1.496968 -0.309370 0.499671 + C 0.744508 0.610207 -0.330015 + C -0.603765 0.579451 -0.581749 + C -1.562528 -0.379122 -0.071588 + C -2.887876 -0.348252 -0.363569 + H 3.433346 0.583857 0.236607 + H 3.375886 -0.933625 1.341688 + H 0.953069 -1.133080 0.995169 + H 1.335393 1.415503 -0.801917 + H -1.026002 1.358800 -1.240901 + H -1.195794 -1.181008 0.592871 + H -3.589935 -1.092950 0.041634 + H -3.308591 0.430639 -1.022118 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.357981 -0.410097 1.330781 + 1 C 6.0000 0 12.011 2.828860 -0.584624 0.944241 + 2 C 6.0000 0 12.011 1.406916 1.153124 -0.623639 + 3 C 6.0000 0 12.011 -1.140950 1.095004 -1.099347 + 4 C 6.0000 0 12.011 -2.952749 -0.716436 -0.135282 + 5 C 6.0000 0 12.011 -5.457295 -0.658101 -0.687045 + 6 H 1.0000 0 1.008 6.488083 1.103329 0.447122 + 7 H 1.0000 0 1.008 6.379500 -1.764295 2.535423 + 8 H 1.0000 0 1.008 1.801040 -2.141211 1.880597 + 9 H 1.0000 0 1.008 2.523526 2.674914 -1.515404 + 10 H 1.0000 0 1.008 -1.938863 2.567759 -2.344963 + 11 H 1.0000 0 1.008 -2.259723 -2.231781 1.120364 + 12 H 1.0000 0 1.008 -6.783994 -2.065376 0.078677 + 13 H 1.0000 0 1.008 -6.252331 0.813790 -1.931522 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357040918023 0.00000000 0.00000000 + C 2 1 0 1.449205710582 123.72331565 0.00000000 + C 3 2 1 1.371916533796 126.94867287 180.00620499 + C 4 3 2 1.448569149774 126.91824425 0.00000000 + C 5 4 3 1.357480917023 123.73848194 179.98269685 + H 1 2 3 1.103488619382 121.33199337 0.00000000 + H 1 2 3 1.100957706711 121.81717590 179.98849390 + H 2 1 3 1.104464825020 117.95690116 180.01283842 + H 3 2 1 1.104689249698 115.42985046 0.00000000 + H 4 3 2 1.104603526726 117.99159018 179.99223051 + H 5 4 3 1.104092657247 118.21059288 0.00000000 + H 6 5 4 1.100749804904 121.87993423 180.00850373 + H 6 5 4 1.103340121004 121.11235675 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564435687589 0.00000000 0.00000000 + C 2 1 0 2.738601904714 123.72331565 0.00000000 + C 3 2 1 2.592546527473 126.94867287 180.00620499 + C 4 3 2 2.737398979119 126.91824425 0.00000000 + C 5 4 3 2.565267165198 123.73848194 179.98269685 + H 1 2 3 2.085291282532 121.33199337 0.00000000 + H 1 2 3 2.080508550713 121.81717590 179.98849390 + H 2 1 3 2.087136043838 117.95690116 180.01283842 + H 3 2 1 2.087560145017 115.42985046 0.00000000 + H 4 3 2 2.087398152075 117.99159018 179.99223051 + H 5 4 3 2.086432748669 118.21059288 0.00000000 + H 6 5 4 2.080115673236 121.87993423 180.00850373 + H 6 5 4 2.085010661265 121.11235675 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 ... 1703 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4563 + la=0 lb=0: 559 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 192 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.60 + MB left = 4090.40 + 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= 194.903074683826 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.012e-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 ... 62247 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +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 -232.9057399189445903 0.00e+00 8.66e-04 3.28e-03 2.86e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9058026596743218 -6.27e-05 3.08e-04 1.33e-03 3.19e-04 0.1 + 3 -232.9058025757416601 8.39e-08 1.98e-04 8.91e-04 5.46e-04 0.0 + 4 -232.9058059664247651 -3.39e-06 1.63e-04 5.72e-04 2.85e-04 0.0 + 5 -232.9058064699077875 -5.03e-07 7.28e-05 5.12e-04 1.85e-04 0.0 + 6 -232.9058068604657876 -3.91e-07 8.08e-05 2.75e-04 1.36e-04 0.0 + 7 -232.9058070689206090 -2.08e-07 4.03e-05 2.42e-04 9.42e-05 0.1 + 8 -232.9058070870841277 -1.82e-08 4.44e-05 1.74e-04 9.22e-05 0.1 + 9 -232.9058071913999868 -1.04e-07 2.60e-05 1.62e-04 4.88e-05 0.1 + 10 -232.9058071762813995 1.51e-08 2.45e-05 8.62e-05 4.99e-05 0.1 + 11 -232.9058072464673899 -7.02e-08 7.21e-06 2.59e-05 5.76e-06 0.1 + 12 -232.9058072477145913 -1.25e-09 2.33e-06 1.31e-05 6.03e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90580724810971 Eh -6337.68922 eV + +Components: +Nuclear Repulsion : 194.90307468382557 Eh 5303.58229 eV +Electronic Energy : -427.80888193193528 Eh -11641.27151 eV +One Electron Energy: -697.89511319946064 Eh -18990.69150 eV +Two Electron Energy: 270.08623126752536 Eh 7349.41999 eV + +Virial components: +Potential Energy : -462.99465155083385 Eh -12598.72498 eV +Kinetic Energy : 230.08884430272414 Eh 6261.03576 eV +Virial Ratio : 2.01224293578388 + +DFT components: +N(Alpha) : 22.000022419979 electrons +N(Beta) : 22.000022419979 electrons +N(Total) : 44.000044839957 electrons +E(X) : -33.599105275478 Eh +E(C) : -1.417966259999 Eh +E(XC) : -35.017071535477 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2472e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3141e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3297e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7255e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.0297e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.9724e-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: 7.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010096431 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.915903678911 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000308504 -0.000049166 0.000098967 + 2 C : 0.000241223 -0.000052671 0.000087829 + 3 C : 0.000130110 0.000131691 -0.000070434 + 4 C : -0.000101859 0.000126452 -0.000113790 + 5 C : -0.000254045 -0.000063835 -0.000004750 + 6 C : -0.000320712 -0.000063397 -0.000018574 + 7 H : 0.000065499 -0.000006726 0.000018278 + 8 H : 0.000055092 -0.000018927 0.000025142 + 9 H : 0.000073936 -0.000032224 0.000038751 + 10 H : 0.000028146 0.000048641 -0.000030056 + 11 H : -0.000017742 0.000047235 -0.000038368 + 12 H : -0.000081292 -0.000035653 0.000009678 + 13 H : -0.000059591 -0.000021597 0.000003776 + 14 H : -0.000067269 -0.000009823 -0.000006449 + +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 ... 0.0006869603 +RMS gradient ... 0.0001060003 +MAX gradient ... 0.0003207116 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000252548 -0.000139128 0.000156137 + 2 C : -0.002038136 0.000663930 -0.000910253 + 3 C : 0.002215569 -0.000282389 0.000651736 + 4 C : -0.001687084 0.000044966 -0.000380812 + 5 C : 0.002639238 0.001136697 -0.000304309 + 6 C : -0.001132389 -0.000346462 0.000027026 + 7 H : 0.000541831 0.000129453 0.000013012 + 8 H : 0.000599402 -0.000067514 0.000175694 + 9 H : 0.000599998 -0.000699059 0.000650070 + 10 H : 0.000483255 0.000153769 -0.000018678 + 11 H : -0.001151244 -0.000253010 -0.000054075 + 12 H : -0.000606395 -0.000422791 0.000198966 + 13 H : -0.000528697 -0.000067998 -0.000053971 + 14 H : -0.000187897 0.000149535 -0.000150544 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001457329 0.0001494915 0.0001946501 + +Norm of the Cartesian gradient ... 0.0053170022 +RMS gradient ... 0.0008204313 +MAX gradient ... 0.0026392382 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.292 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 4.7%) +RI-J Coulomb gradient .... 0.096 sec ( 33.0%) +XC gradient .... 0.150 sec ( 51.4%) + +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 .... -232.915903679 Eh +Current gradient norm .... 0.005317002 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 .... 0.999848302 +Lowest eigenvalues of augmented Hessian: + -0.000060313 0.016405876 0.018407273 0.028287414 0.028454583 +Length of the computed step .... 0.017420276 +The final length of the internal step .... 0.017420276 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0024393265 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0058740098 RMS(Int)= 1.2442371573 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000030166 +Previously predicted energy change .... -0.000182598 +Actually observed energy change .... -0.000221194 +Ratio of predicted to observed change .... 1.211372039 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002211940 0.0000050000 NO + RMS gradient 0.0006674550 0.0001000000 NO + MAX gradient 0.0027350155 0.0003000000 NO + RMS step 0.0024393265 0.0020000000 NO + MAX step 0.0089200883 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.51 + 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) 1.3570 0.001419 -0.0011 1.3560 + 2. B(C 2,C 1) 1.4492 0.000110 -0.0003 1.4489 + 3. B(C 3,C 2) 1.3719 0.002735 -0.0013 1.3706 + 4. B(C 4,C 3) 1.4486 -0.000531 0.0001 1.4487 + 5. B(C 5,C 4) 1.3575 0.001839 -0.0011 1.3564 + 6. B(H 6,C 0) 1.1035 0.000378 -0.0005 1.1030 + 7. B(H 7,C 0) 1.1010 0.000443 -0.0006 1.1004 + 8. B(H 8,C 1) 1.1045 0.000520 -0.0004 1.1041 + 9. B(H 9,C 2) 1.1047 0.000378 -0.0003 1.1044 + 10. B(H 10,C 3) 1.1046 0.000294 -0.0003 1.1043 + 11. B(H 11,C 4) 1.1041 0.000223 -0.0002 1.1039 + 12. B(H 12,C 5) 1.1007 0.000360 -0.0004 1.1004 + 13. B(H 13,C 5) 1.1033 0.000271 -0.0004 1.1029 + 14. A(H 6,C 0,H 7) 116.85 -0.000592 0.19 117.05 + 15. A(C 1,C 0,H 6) 121.33 0.000261 -0.08 121.25 + 16. A(C 1,C 0,H 7) 121.82 0.000331 -0.11 121.70 + 17. A(C 2,C 1,H 8) 118.32 0.001217 -0.51 117.81 + 18. A(C 0,C 1,H 8) 117.96 -0.000871 0.30 118.25 + 19. A(C 0,C 1,C 2) 123.72 -0.000345 0.21 123.94 + 20. A(C 3,C 2,H 9) 117.62 0.000069 -0.02 117.60 + 21. A(C 1,C 2,H 9) 115.43 -0.000643 0.01 115.44 + 22. A(C 1,C 2,C 3) 126.95 0.000575 0.02 126.97 + 23. A(C 2,C 3,C 4) 126.92 0.000448 0.01 126.93 + 24. A(C 4,C 3,H 10) 115.09 -0.001413 0.31 115.40 + 25. A(C 2,C 3,H 10) 117.99 0.000966 -0.32 117.67 + 26. A(C 5,C 4,H 11) 118.05 -0.000609 0.28 118.33 + 27. A(C 3,C 4,H 11) 118.21 0.000920 -0.38 117.83 + 28. A(C 3,C 4,C 5) 123.74 -0.000310 0.10 123.84 + 29. A(H 12,C 5,H 13) 117.01 -0.000340 0.09 117.09 + 30. A(C 4,C 5,H 13) 121.11 -0.000149 0.09 121.20 + 31. A(C 4,C 5,H 12) 121.88 0.000489 -0.17 121.71 + 32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00 + 33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 0.00 179.99 + 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 + 35. D(H 8,C 1,C 0,H 6) -180.00 0.000002 -0.00 -180.00 + 36. D(C 3,C 2,C 1,H 8) -0.01 -0.000003 0.01 0.00 + 37. D(H 9,C 2,C 1,C 0) -0.01 -0.000001 0.01 -0.00 + 38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.99 + 39. D(H 9,C 2,C 1,H 8) 179.98 -0.000004 0.01 179.99 + 40. D(H 10,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01 + 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 + 42. D(C 4,C 3,C 2,H 9) -179.98 0.000000 0.00 -179.98 + 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000000 0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) -0.01 0.000002 -0.01 -0.02 + 45. D(C 5,C 4,C 3,H 10) -0.01 0.000001 -0.01 -0.02 + 46. D(C 5,C 4,C 3,C 2) 179.98 0.000001 -0.01 179.98 + 47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.01 -180.01 + 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 0.00 -180.00 + 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) -0.00 -0.000002 0.00 0.00 + 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.774 %) +Internal coordinates : 0.000 s ( 0.774 %) +B/P matrices and projection : 0.001 s (21.908 %) +Hessian update/contruction : 0.000 s ( 6.627 %) +Making the step : 0.001 s (14.780 %) +Converting the step to Cartesian: 0.000 s ( 1.571 %) +Storing new data : 0.000 s ( 0.934 %) +Checking convergence : 0.000 s ( 1.526 %) +Final printing : 0.002 s (51.059 %) +Total time : 0.004 s + +Time for energy+gradient : 3.880 s +Time for complete geometry iter : 4.440 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.833899 -0.218608 0.705208 + C 1.496758 -0.307570 0.498267 + C 0.743650 0.611332 -0.331093 + C -0.603365 0.580197 -0.582304 + C -1.562038 -0.378527 -0.071967 + C -2.886709 -0.349793 -0.362096 + H 3.433154 0.581302 0.238675 + H 3.369402 -0.937513 1.343353 + H 0.945295 -1.128143 0.989712 + H 1.333686 1.416689 -0.803247 + H -1.020204 1.361648 -1.241934 + H -1.188385 -1.177589 0.591672 + H -3.584367 -1.096665 0.045652 + H -3.310776 0.427277 -1.019896 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.355293 -0.413109 1.332649 + 1 C 6.0000 0 12.011 2.828462 -0.581224 0.941587 + 2 C 6.0000 0 12.011 1.405296 1.155250 -0.625674 + 3 C 6.0000 0 12.011 -1.140195 1.096414 -1.100395 + 4 C 6.0000 0 12.011 -2.951825 -0.715313 -0.135999 + 5 C 6.0000 0 12.011 -5.455089 -0.661013 -0.684262 + 6 H 1.0000 0 1.008 6.487721 1.098501 0.451031 + 7 H 1.0000 0 1.008 6.367247 -1.771642 2.538568 + 8 H 1.0000 0 1.008 1.786349 -2.131882 1.870285 + 9 H 1.0000 0 1.008 2.520301 2.677155 -1.517917 + 10 H 1.0000 0 1.008 -1.927906 2.573143 -2.346916 + 11 H 1.0000 0 1.008 -2.245721 -2.225321 1.118097 + 12 H 1.0000 0 1.008 -6.773473 -2.072397 0.086271 + 13 H 1.0000 0 1.008 -6.256460 0.807437 -1.927323 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355981571561 0.00000000 0.00000000 + C 2 1 0 1.448926494825 123.93794960 0.00000000 + C 3 2 1 1.370593660221 126.96544654 180.01162282 + C 4 3 2 1.448672015170 126.93019613 0.00000000 + C 5 4 3 1.356374756946 123.84303587 179.97627158 + H 1 2 3 1.103002705315 121.25010296 0.00000000 + H 1 2 3 1.100370984277 121.70445182 179.98873788 + H 2 1 3 1.104069671298 118.25335120 180.00772522 + H 3 2 1 1.104387528367 115.43561617 0.00000000 + H 4 3 2 1.104324997324 117.66960143 179.99229581 + H 5 4 3 1.103871820829 117.82938543 0.00000000 + H 6 5 4 1.100365515819 121.70614821 180.00958157 + H 6 5 4 1.102892213760 121.19952747 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.562433812895 0.00000000 0.00000000 + C 2 1 0 2.738074263401 123.93794960 0.00000000 + C 3 2 1 2.590046658706 126.96544654 180.01162282 + C 4 3 2 2.737593366548 126.93019613 0.00000000 + C 5 4 3 2.563176825592 123.84303587 179.97627158 + H 1 2 3 2.084373038020 121.25010296 0.00000000 + H 1 2 3 2.079399805996 121.70445182 179.98873788 + H 2 1 3 2.086389311522 118.25335120 180.00772522 + H 3 2 1 2.086989974332 115.43561617 0.00000000 + H 4 3 2 2.086871807786 117.66960143 179.99229581 + H 5 4 3 2.086015428319 117.82938543 0.00000000 + H 6 5 4 2.079389472109 121.70614821 180.00958157 + H 6 5 4 2.084164239241 121.19952747 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 ... 1704 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4563 + la=0 lb=0: 559 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 193 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.60 + MB left = 4090.40 + 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= 194.993251714658 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.009e-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 ... 62246 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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 -232.9058257591661345 0.00e+00 3.48e-04 1.45e-03 9.14e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9058406514865851 -1.49e-05 1.11e-04 5.00e-04 1.37e-04 0.0 + 3 -232.9058407899905205 -1.39e-07 7.41e-05 3.90e-04 2.56e-04 0.0 + 4 -232.9058411366680161 -3.47e-07 6.19e-05 1.89e-04 1.60e-04 0.0 + 5 -232.9058413911425873 -2.54e-07 2.65e-05 1.62e-04 5.74e-05 0.0 + 6 -232.9058414480189754 -5.69e-08 1.91e-05 1.11e-04 3.66e-05 0.0 + 7 -232.9058414581993475 -1.02e-08 1.44e-05 1.07e-04 4.50e-05 0.0 + 8 -232.9058414691911025 -1.10e-08 1.24e-05 5.12e-05 2.95e-05 0.0 + 9 -232.9058414760546043 -6.86e-09 7.95e-06 4.84e-05 2.30e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90584147621297 Eh -6337.69015 eV + +Components: +Nuclear Repulsion : 194.99325171465790 Eh 5306.03613 eV +Electronic Energy : -427.89909319087087 Eh -11643.72628 eV +One Electron Energy: -698.07146666327048 Eh -18995.49032 eV +Two Electron Energy: 270.17237347239961 Eh 7351.76404 eV + +Virial components: +Potential Energy : -463.00741310424064 Eh -12599.07224 eV +Kinetic Energy : 230.10157162802764 Eh 6261.38209 eV +Virial Ratio : 2.01218709558716 + +DFT components: +N(Alpha) : 22.000023598067 electrons +N(Beta) : 22.000023598067 electrons +N(Total) : 44.000047196134 electrons +E(X) : -33.602180107366 Eh +E(C) : -1.418160040033 Eh +E(XC) : -35.020340147398 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.8635e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8446e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.9505e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9101e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2980e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.8899e-05 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 -0.010101329 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.915942805260 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000309016 -0.000049543 0.000099368 + 2 C : 0.000240991 -0.000052560 0.000087694 + 3 C : 0.000129768 0.000131799 -0.000070600 + 4 C : -0.000101456 0.000126434 -0.000113713 + 5 C : -0.000253757 -0.000064011 -0.000004568 + 6 C : -0.000321448 -0.000063910 -0.000018327 + 7 H : 0.000065532 -0.000006838 0.000018374 + 8 H : 0.000055146 -0.000018991 0.000025205 + 9 H : 0.000073950 -0.000031795 0.000038434 + 10 H : 0.000028101 0.000048771 -0.000030165 + 11 H : -0.000017549 0.000047596 -0.000038598 + 12 H : -0.000081289 -0.000035414 0.000009500 + 13 H : -0.000059645 -0.000021642 0.000003804 + 14 H : -0.000067360 -0.000009895 -0.000006408 + +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 ... 0.0006873842 +RMS gradient ... 0.0001060657 +MAX gradient ... 0.0003214481 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000067851 -0.000146483 0.000123318 + 2 C : -0.000396281 0.000815447 -0.000683985 + 3 C : 0.000651286 -0.000511596 0.000502305 + 4 C : -0.000862076 -0.000315013 0.000050737 + 5 C : 0.001092645 0.000623074 -0.000238320 + 6 C : -0.000537780 0.000015225 -0.000118389 + 7 H : 0.000219806 -0.000000464 0.000042236 + 8 H : 0.000200095 0.000036709 0.000018900 + 9 H : 0.000076609 -0.000219870 0.000190432 + 10 H : 0.000365425 -0.000036720 0.000095424 + 11 H : -0.000510404 -0.000143452 -0.000005485 + 12 H : -0.000069891 -0.000105176 0.000072911 + 13 H : -0.000162404 0.000011796 -0.000036752 + 14 H : -0.000134880 -0.000023476 -0.000013333 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001643280 0.0001618246 0.0002099454 + +Norm of the Cartesian gradient ... 0.0023941845 +RMS gradient ... 0.0003694307 +MAX gradient ... 0.0010926450 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.376 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.016 sec ( 4.2%) +RI-J Coulomb gradient .... 0.094 sec ( 25.0%) +XC gradient .... 0.235 sec ( 62.5%) + +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 .... -232.915942805 Eh +Current gradient norm .... 0.002394184 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 .... 0.999969789 +Lowest eigenvalues of augmented Hessian: + -0.000014144 0.016405583 0.018406190 0.028287095 0.028454523 +Length of the computed step .... 0.007773308 +The final length of the internal step .... 0.007773308 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010884809 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0038140050 RMS(Int)= 0.8797886847 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007073 +Previously predicted energy change .... -0.000030166 +Actually observed energy change .... -0.000039126 +Ratio of predicted to observed change .... 1.297055065 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000391263 0.0000050000 NO + RMS gradient 0.0003076332 0.0001000000 NO + MAX gradient 0.0012158771 0.0003000000 NO + RMS step 0.0010884809 0.0020000000 YES + MAX step 0.0034372786 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.20 + 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) 1.3560 0.000500 -0.0006 1.3554 + 2. B(C 2,C 1) 1.4489 -0.000383 0.0005 1.4494 + 3. B(C 3,C 2) 1.3706 0.001216 -0.0011 1.3695 + 4. B(C 4,C 3) 1.4487 -0.000601 0.0008 1.4495 + 5. B(C 5,C 4) 1.3564 0.000854 -0.0009 1.3555 + 6. B(H 6,C 0) 1.1030 0.000097 -0.0002 1.1028 + 7. B(H 7,C 0) 1.1004 0.000088 -0.0002 1.1002 + 8. B(H 8,C 1) 1.1041 0.000213 -0.0004 1.1037 + 9. B(H 9,C 2) 1.1044 0.000127 -0.0002 1.1042 + 10. B(H 10,C 3) 1.1043 0.000095 -0.0002 1.1042 + 11. B(H 11,C 4) 1.1039 0.000094 -0.0002 1.1037 + 12. B(H 12,C 5) 1.1004 0.000078 -0.0001 1.1002 + 13. B(H 13,C 5) 1.1029 0.000048 -0.0001 1.1028 + 14. A(H 6,C 0,H 7) 117.05 -0.000267 0.10 117.14 + 15. A(C 1,C 0,H 6) 121.25 0.000157 -0.05 121.20 + 16. A(C 1,C 0,H 7) 121.70 0.000110 -0.05 121.66 + 17. A(C 2,C 1,H 8) 117.81 0.000115 -0.13 117.68 + 18. A(C 0,C 1,H 8) 118.25 -0.000332 0.12 118.38 + 19. A(C 0,C 1,C 2) 123.94 0.000217 0.01 123.95 + 20. A(C 3,C 2,H 9) 117.60 0.000141 -0.04 117.56 + 21. A(C 1,C 2,H 9) 115.44 -0.000612 0.11 115.55 + 22. A(C 1,C 2,C 3) 126.97 0.000471 -0.07 126.89 + 23. A(C 2,C 3,C 4) 126.93 0.000345 -0.05 126.88 + 24. A(C 4,C 3,H 10) 115.40 -0.000713 0.20 115.60 + 25. A(C 2,C 3,H 10) 117.67 0.000368 -0.14 117.52 + 26. A(C 5,C 4,H 11) 118.33 -0.000064 0.07 118.40 + 27. A(C 3,C 4,H 11) 117.83 0.000167 -0.11 117.72 + 28. A(C 3,C 4,C 5) 123.84 -0.000103 0.04 123.88 + 29. A(H 12,C 5,H 13) 117.09 -0.000193 0.06 117.15 + 30. A(C 4,C 5,H 13) 121.20 0.000072 0.00 121.20 + 31. A(C 4,C 5,H 12) 121.71 0.000121 -0.06 121.64 + 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) 179.99 0.000000 0.00 179.99 + 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 + 35. D(H 8,C 1,C 0,H 6) 180.00 0.000001 -0.00 180.00 + 36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.01 0.02 + 37. D(H 9,C 2,C 1,C 0) -0.00 -0.000002 0.01 0.01 + 38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.98 + 39. D(H 9,C 2,C 1,H 8) 179.99 -0.000003 0.01 180.00 + 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01 + 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000001 0.00 179.99 + 42. D(C 4,C 3,C 2,H 9) -179.98 -0.000000 0.00 -179.98 + 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.01 -0.02 + 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) 179.98 0.000001 -0.00 179.97 + 47. D(H 11,C 4,C 3,H 10) 179.99 0.000001 -0.01 179.99 + 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 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) 0.00 -0.000001 0.00 0.00 + 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.279 %) +Internal coordinates : 0.000 s ( 0.279 %) +B/P matrices and projection : 0.000 s ( 6.598 %) +Hessian update/contruction : 0.000 s ( 2.300 %) +Making the step : 0.001 s (22.588 %) +Converting the step to Cartesian: 0.000 s ( 0.537 %) +Storing new data : 0.000 s ( 0.365 %) +Checking convergence : 0.000 s ( 0.430 %) +Final printing : 0.003 s (66.581 %) +Total time : 0.005 s + +Time for energy+gradient : 3.789 s +Time for complete geometry iter : 4.458 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.831738 -0.219847 0.705792 + C 1.495254 -0.307339 0.497715 + C 0.743411 0.612792 -0.332299 + C -0.602516 0.581707 -0.583321 + C -1.560788 -0.378129 -0.072020 + C -2.884944 -0.351115 -0.360665 + H 3.431295 0.579807 0.239701 + H 3.365052 -0.939797 1.344251 + H 0.940684 -1.126489 0.987223 + H 1.332680 1.418254 -0.804727 + H -1.016719 1.364129 -1.243172 + H -1.184258 -1.175942 0.591199 + H -3.580297 -1.099159 0.048478 + H -3.310591 0.425165 -1.018153 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.351209 -0.415451 1.333753 + 1 C 6.0000 0 12.011 2.825621 -0.580787 0.940545 + 2 C 6.0000 0 12.011 1.404842 1.158009 -0.627954 + 3 C 6.0000 0 12.011 -1.138589 1.099267 -1.102317 + 4 C 6.0000 0 12.011 -2.949463 -0.714560 -0.136098 + 5 C 6.0000 0 12.011 -5.451753 -0.663512 -0.681558 + 6 H 1.0000 0 1.008 6.484207 1.095677 0.452970 + 7 H 1.0000 0 1.008 6.359026 -1.775960 2.540267 + 8 H 1.0000 0 1.008 1.777635 -2.128756 1.865581 + 9 H 1.0000 0 1.008 2.518401 2.680112 -1.520713 + 10 H 1.0000 0 1.008 -1.921320 2.577829 -2.349254 + 11 H 1.0000 0 1.008 -2.237924 -2.222208 1.117203 + 12 H 1.0000 0 1.008 -6.765781 -2.077109 0.091609 + 13 H 1.0000 0 1.008 -6.256111 0.803446 -1.924029 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355411225783 0.00000000 0.00000000 + C 2 1 0 1.449425454927 123.94572322 0.00000000 + C 3 2 1 1.369487304190 126.89491875 180.01941524 + C 4 3 2 1.449483044945 126.87798297 0.00000000 + C 5 4 3 1.355519404172 123.88348299 179.97169466 + H 1 2 3 1.102794602505 121.19835019 0.00000000 + H 1 2 3 1.100173993679 121.65695731 179.98911897 + H 2 1 3 1.103708341719 118.37668336 180.00296966 + H 3 2 1 1.104171813528 115.54830112 0.00000000 + H 4 3 2 1.104151506332 117.52487300 179.99395263 + H 5 4 3 1.103693407233 117.71650174 0.00000000 + H 6 5 4 1.100219628967 121.64489529 180.01043608 + H 6 5 4 1.102758993052 121.20098304 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561356015573 0.00000000 0.00000000 + C 2 1 0 2.739017161345 123.94572322 0.00000000 + C 3 2 1 2.587955948801 126.89491875 180.01941524 + C 4 3 2 2.739125990708 126.87798297 0.00000000 + C 5 4 3 2.561560443101 123.88348299 179.97169466 + H 1 2 3 2.083979780700 121.19835019 0.00000000 + H 1 2 3 2.079027547715 121.65695731 179.98911897 + H 2 1 3 2.085706497573 118.37668336 180.00296966 + H 3 2 1 2.086582332363 115.54830112 0.00000000 + H 4 3 2 2.086543957324 117.52487300 179.99395263 + H 5 4 3 2.085678275484 117.71650174 0.00000000 + H 6 5 4 2.079113785912 121.64489529 180.01043608 + H 6 5 4 2.083912488587 121.20098304 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 ... 1704 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4563 + la=0 lb=0: 559 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 193 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.60 + MB left = 4090.40 + 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= 195.054814395211 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.008e-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 ... 62245 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +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 0.4 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 -232.9058398561446950 0.00e+00 1.69e-04 7.52e-04 9.77e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9058447324508450 -4.88e-06 6.84e-05 3.30e-04 1.05e-04 0.1 + 3 -232.9058447999534280 -6.75e-08 4.34e-05 2.86e-04 1.62e-04 0.0 + 4 -232.9058449498563448 -1.50e-07 3.63e-05 1.39e-04 1.22e-04 0.0 + 5 -232.9058450624619638 -1.13e-07 1.74e-05 1.12e-04 3.43e-05 0.0 + 6 -232.9058450811413934 -1.87e-08 1.13e-05 4.78e-05 3.40e-05 0.0 + 7 -232.9058450919266932 -1.08e-08 7.93e-06 5.03e-05 2.04e-05 0.0 + 8 -232.9058450964056135 -4.48e-09 4.92e-06 1.91e-05 1.24e-05 0.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90584510031502 Eh -6337.69025 eV + +Components: +Nuclear Repulsion : 195.05481439521131 Eh 5307.71134 eV +Electronic Energy : -427.96065949552633 Eh -11645.40159 eV +One Electron Energy: -698.19491603592746 Eh -18998.84955 eV +Two Electron Energy: 270.23425654040113 Eh 7353.44796 eV + +Virial components: +Potential Energy : -463.01427512867934 Eh -12599.25896 eV +Kinetic Energy : 230.10843002836432 Eh 6261.56871 eV +Virial Ratio : 2.01215694301858 + +DFT components: +N(Alpha) : 22.000023798613 electrons +N(Beta) : 22.000023798613 electrons +N(Total) : 44.000047597226 electrons +E(X) : -33.603748607885 Eh +E(C) : -1.418259740909 Eh +E(XC) : -35.022008348794 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.4789e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9125e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9164e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.3238e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2367e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0941e-05 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: 7.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.010106038 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.915951138063 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000309506 -0.000049838 0.000099705 + 2 C : 0.000240784 -0.000052642 0.000087698 + 3 C : 0.000129744 0.000132043 -0.000070805 + 4 C : -0.000101277 0.000126682 -0.000113876 + 5 C : -0.000253592 -0.000064108 -0.000004462 + 6 C : -0.000322095 -0.000064323 -0.000018135 + 7 H : 0.000065559 -0.000006919 0.000018448 + 8 H : 0.000055190 -0.000019050 0.000025263 + 9 H : 0.000073965 -0.000031680 0.000038344 + 10 H : 0.000028074 0.000048930 -0.000030291 + 11 H : -0.000017418 0.000047882 -0.000038785 + 12 H : -0.000081330 -0.000035317 0.000009421 + 13 H : -0.000059686 -0.000021690 0.000003836 + 14 H : -0.000067423 -0.000009970 -0.000006360 + +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 ... 0.0006880590 +RMS gradient ... 0.0001061698 +MAX gradient ... 0.0003220953 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000107771 -0.000078635 0.000036522 + 2 C : 0.000129242 0.000371730 -0.000246112 + 3 C : -0.000258708 -0.000227822 0.000109990 + 4 C : 0.000078347 -0.000096979 0.000082106 + 5 C : 0.000076174 0.000104050 -0.000059770 + 6 C : 0.000024723 0.000052876 -0.000032800 + 7 H : 0.000056974 -0.000035084 0.000033935 + 8 H : 0.000024981 0.000052441 -0.000027299 + 9 H : -0.000009832 -0.000003568 0.000010967 + 10 H : 0.000142741 -0.000064863 0.000068353 + 11 H : -0.000111910 -0.000064011 0.000015620 + 12 H : 0.000025000 0.000006668 0.000008237 + 13 H : -0.000011010 0.000026873 -0.000016041 + 14 H : -0.000058951 -0.000043676 0.000016292 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001743964 0.0001713992 0.0002221291 + +Norm of the Cartesian gradient ... 0.0006899804 +RMS gradient ... 0.0001064663 +MAX gradient ... 0.0003717303 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.295 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 4.8%) +RI-J Coulomb gradient .... 0.082 sec ( 27.7%) +XC gradient .... 0.167 sec ( 56.5%) + +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 .... -232.915951138 Eh +Current gradient norm .... 0.000689980 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 .... 0.999997682 +Lowest eigenvalues of augmented Hessian: + -0.000001163 0.016404937 0.018402275 0.028287006 0.028454631 +Length of the computed step .... 0.002153302 +The final length of the internal step .... 0.002153302 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003015226 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008363909 RMS(Int)= 0.0003015181 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000582 +Previously predicted energy change .... -0.000007073 +Actually observed energy change .... -0.000008333 +Ratio of predicted to observed change .... 1.178178488 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000083328 0.0000050000 NO + RMS gradient 0.0000800794 0.0001000000 YES + MAX gradient 0.0002498176 0.0003000000 YES + RMS step 0.0003015226 0.0020000000 YES + MAX step 0.0010045462 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.06 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3554 -0.000025 -0.0000 1.3554 + 2. B(C 2,C 1) 1.4494 -0.000241 0.0003 1.4497 + 3. B(C 3,C 2) 1.3695 -0.000024 -0.0001 1.3694 + 4. B(C 4,C 3) 1.4495 -0.000179 0.0003 1.4498 + 5. B(C 5,C 4) 1.3555 0.000054 -0.0001 1.3554 + 6. B(H 6,C 0) 1.1028 -0.000014 -0.0000 1.1028 + 7. B(H 7,C 0) 1.1002 -0.000034 0.0000 1.1002 + 8. B(H 8,C 1) 1.1037 0.000015 -0.0001 1.1036 + 9. B(H 9,C 2) 1.1042 -0.000001 -0.0000 1.1041 + 10. B(H 10,C 3) 1.1042 -0.000012 -0.0000 1.1041 + 11. B(H 11,C 4) 1.1037 0.000006 -0.0000 1.1037 + 12. B(H 12,C 5) 1.1002 -0.000021 0.0000 1.1002 + 13. B(H 13,C 5) 1.1028 -0.000013 0.0000 1.1028 + 14. A(H 6,C 0,H 7) 117.14 -0.000086 0.03 117.17 + 15. A(C 1,C 0,H 6) 121.20 0.000077 -0.02 121.18 + 16. A(C 1,C 0,H 7) 121.66 0.000010 -0.01 121.65 + 17. A(C 2,C 1,H 8) 117.68 -0.000107 0.01 117.69 + 18. A(C 0,C 1,H 8) 118.38 -0.000099 0.02 118.40 + 19. A(C 0,C 1,C 2) 123.95 0.000207 -0.04 123.91 + 20. A(C 3,C 2,H 9) 117.56 0.000115 -0.03 117.53 + 21. A(C 1,C 2,H 9) 115.55 -0.000250 0.06 115.61 + 22. A(C 1,C 2,C 3) 126.89 0.000135 -0.03 126.86 + 23. A(C 2,C 3,C 4) 126.88 0.000087 -0.02 126.86 + 24. A(C 4,C 3,H 10) 115.60 -0.000174 0.05 115.65 + 25. A(C 2,C 3,H 10) 117.52 0.000087 -0.03 117.50 + 26. A(C 5,C 4,H 11) 118.40 0.000041 -0.00 118.40 + 27. A(C 3,C 4,H 11) 117.72 -0.000008 -0.00 117.71 + 28. A(C 3,C 4,C 5) 123.88 -0.000034 0.01 123.89 + 29. A(H 12,C 5,H 13) 117.15 -0.000071 0.02 117.17 + 30. A(C 4,C 5,H 13) 121.20 0.000073 -0.02 121.19 + 31. A(C 4,C 5,H 12) 121.64 -0.000002 -0.00 121.64 + 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) 179.99 0.000000 -0.00 179.99 + 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 + 35. D(H 8,C 1,C 0,H 6) 180.00 0.000000 -0.00 179.99 + 36. D(C 3,C 2,C 1,H 8) 0.02 -0.000002 0.01 0.02 + 37. D(H 9,C 2,C 1,C 0) 0.01 -0.000001 0.01 0.01 + 38. D(C 3,C 2,C 1,C 0) -179.98 -0.000002 0.01 -179.97 + 39. D(H 9,C 2,C 1,H 8) -180.00 -0.000002 0.01 -179.99 + 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01 + 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 + 42. D(C 4,C 3,C 2,H 9) -179.98 -0.000001 0.00 -179.98 + 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00 + 44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.00 -0.03 + 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) 179.97 0.000001 -0.00 179.97 + 47. D(H 11,C 4,C 3,H 10) 179.99 0.000000 -0.00 179.98 + 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) 0.00 -0.000000 0.00 0.01 + 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.324 %) +Internal coordinates : 0.000 s ( 0.280 %) +B/P matrices and projection : 0.000 s ( 7.400 %) +Hessian update/contruction : 0.000 s ( 2.675 %) +Making the step : 0.000 s ( 4.746 %) +Converting the step to Cartesian: 0.000 s ( 0.539 %) +Storing new data : 0.000 s ( 0.367 %) +Checking convergence : 0.000 s ( 0.712 %) +Final printing : 0.004 s (82.956 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.831189 -0.220113 0.705959 + C 1.494764 -0.307656 0.497770 + C 0.743541 0.613147 -0.332614 + C -0.602270 0.582178 -0.583690 + C -1.560445 -0.378021 -0.072057 + C -2.884566 -0.351423 -0.360288 + H 3.430437 0.579731 0.239815 + H 3.364391 -0.940147 1.344460 + H 0.939839 -1.126666 0.986945 + H 1.332463 1.418726 -0.805198 + H -1.015894 1.364842 -1.243608 + H -1.183558 -1.175687 0.591085 + H -3.579516 -1.099691 0.049151 + H -3.310374 0.424815 -1.017727 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.350171 -0.415954 1.334069 + 1 C 6.0000 0 12.011 2.824694 -0.581385 0.940648 + 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628550 + 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 + 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136169 + 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 + 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 + 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540660 + 8 H 1.0000 0 1.008 1.776039 -2.129089 1.865055 + 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 + 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350078 + 11 H 1.0000 0 1.008 -2.236601 -2.221727 1.116988 + 12 H 1.0000 0 1.008 -6.764304 -2.078115 0.092882 + 13 H 1.0000 0 1.008 -6.255700 0.802785 -1.923225 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355373579428 0.00000000 0.00000000 + C 2 1 0 1.449741903497 123.90997326 0.00000000 + C 3 2 1 1.369381211527 126.86365461 180.02629988 + C 4 3 2 1.449775834794 126.85632155 0.00000000 + C 5 4 3 1.355389483180 123.89147760 179.96779927 + H 1 2 3 1.102787380105 121.17918666 0.00000000 + H 1 2 3 1.100198408521 121.65071188 179.98876784 + H 2 1 3 1.103635198436 118.40067245 180.00213132 + H 3 2 1 1.104138647508 115.60585733 0.00000000 + H 4 3 2 1.104146460595 117.49775634 179.99414167 + H 5 4 3 1.103663140687 117.71221934 359.97387871 + H 6 5 4 1.100227026133 121.64036909 180.01132913 + H 6 5 4 1.102762016093 121.18570134 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561284874271 0.00000000 0.00000000 + C 2 1 0 2.739615162479 123.90997326 0.00000000 + C 3 2 1 2.587755462724 126.86365461 180.02629988 + C 4 3 2 2.739679283338 126.85632155 0.00000000 + C 5 4 3 2.561314928007 123.89147760 179.96779927 + H 1 2 3 2.083966132343 121.17918666 0.00000000 + H 1 2 3 2.079073685082 121.65071188 179.98876784 + H 2 1 3 2.085568276800 118.40067245 180.00213132 + H 3 2 1 2.086519657668 115.60585733 0.00000000 + H 4 3 2 2.086534422263 117.49775634 179.99414167 + H 5 4 3 2.085621080002 117.71221934 359.97387871 + H 6 5 4 2.079127764530 121.64036909 180.01132913 + H 6 5 4 2.083918201306 121.18570134 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 ... 1704 +Total number of primitive shell pairs ... 6430 +Primitive shell pairs kept ... 4563 + la=0 lb=0: 559 shell pairs + la=1 lb=0: 634 shell pairs + la=1 lb=1: 193 shell pairs + la=2 lb=0: 188 shell pairs + la=2 lb=1: 110 shell pairs + la=2 lb=2: 20 shell pairs + +Checking whether 4 symmetric matrices of dimension 124 fit in memory +:Max Core in MB = 4096.00 + MB in use = 5.60 + MB left = 4090.40 + 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= 195.059564004518 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.008e-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 ... 62244 +Total number of batches ... 979 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4446 +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 .... 195.0595640045 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 -232.9058446587573030 0.00e+00 4.34e-05 1.52e-04 2.51e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -232.9058449305472891 -2.72e-07 2.02e-05 5.82e-05 2.91e-05 0.1 + 3 -232.9058449380976867 -7.55e-09 1.28e-05 6.74e-05 4.22e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -232.90584494489832 Eh -6337.69024 eV + +Components: +Nuclear Repulsion : 195.05956400451765 Eh 5307.84058 eV +Electronic Energy : -427.96540894941597 Eh -11645.53082 eV +One Electron Energy: -698.20466306394792 Eh -18999.11478 eV +Two Electron Energy: 270.23925411453195 Eh 7353.58395 eV + +Virial components: +Potential Energy : -463.01416530753261 Eh -12599.25597 eV +Kinetic Energy : 230.10832036263429 Eh 6261.56573 eV +Virial Ratio : 2.01215742472004 + +DFT components: +N(Alpha) : 22.000023806995 electrons +N(Beta) : 22.000023806995 electrons +N(Total) : 44.000047613990 electrons +E(X) : -33.603716627273 Eh +E(C) : -1.418258100955 Eh +E(XC) : -35.021974728228 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.5504e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.7351e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2800e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3184e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2198e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4599e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.907703 -269.6023 + 1 2.0000 -9.907641 -269.6006 + 2 2.0000 -9.906642 -269.5734 + 3 2.0000 -9.906377 -269.5662 + 4 2.0000 -9.901606 -269.4364 + 5 2.0000 -9.901593 -269.4360 + 6 2.0000 -0.735808 -20.0223 + 7 2.0000 -0.695597 -18.9282 + 8 2.0000 -0.641873 -17.4662 + 9 2.0000 -0.550598 -14.9825 + 10 2.0000 -0.517210 -14.0740 + 11 2.0000 -0.468486 -12.7482 + 12 2.0000 -0.436927 -11.8894 + 13 2.0000 -0.408682 -11.1208 + 14 2.0000 -0.377349 -10.2682 + 15 2.0000 -0.354214 -9.6387 + 16 2.0000 -0.336268 -9.1503 + 17 2.0000 -0.326381 -8.8813 + 18 2.0000 -0.307197 -8.3593 + 19 2.0000 -0.292333 -7.9548 + 20 2.0000 -0.260229 -7.0812 + 21 2.0000 -0.193289 -5.2597 + 22 0.0000 -0.082948 -2.2571 + 23 0.0000 -0.012853 -0.3497 + 24 0.0000 0.039496 1.0747 + 25 0.0000 0.061449 1.6721 + 26 0.0000 0.061476 1.6728 + 27 0.0000 0.067928 1.8484 + 28 0.0000 0.088555 2.4097 + 29 0.0000 0.093231 2.5370 + 30 0.0000 0.123411 3.3582 + 31 0.0000 0.141824 3.8592 + 32 0.0000 0.179566 4.8862 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.048705 + 1 C : -0.014863 + 2 C : -0.006347 + 3 C : -0.006131 + 4 C : -0.014922 + 5 C : -0.048726 + 6 H : 0.029774 + 7 H : 0.035122 + 8 H : 0.007659 + 9 H : -0.002767 + 10 H : -0.002736 + 11 H : 0.007758 + 12 H : 0.035114 + 13 H : 0.029772 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.142235 s : 3.142235 + pz : 0.968449 p : 2.884075 + px : 0.973325 + py : 0.942301 + dz2 : 0.001498 d : 0.022394 + dxz : 0.006251 + dyz : 0.001752 + dx2y2 : 0.004760 + dxy : 0.008133 + + 1 C s : 3.141519 s : 3.141519 + pz : 0.958087 p : 2.840628 + px : 0.939488 + py : 0.943053 + dz2 : 0.003840 d : 0.032716 + dxz : 0.008375 + dyz : 0.003469 + dx2y2 : 0.006984 + dxy : 0.010049 + + 2 C s : 3.153473 s : 3.153473 + pz : 0.954590 p : 2.821410 + px : 0.944917 + py : 0.921903 + dz2 : 0.003715 d : 0.031464 + dxz : 0.008069 + dyz : 0.003375 + dx2y2 : 0.006753 + dxy : 0.009552 + + 3 C s : 3.153403 s : 3.153403 + pz : 0.952097 p : 2.821267 + px : 0.946994 + py : 0.922175 + dz2 : 0.002857 d : 0.031461 + dxz : 0.007782 + dyz : 0.003614 + dx2y2 : 0.007735 + dxy : 0.009474 + + 4 C s : 3.141475 s : 3.141475 + pz : 0.954346 p : 2.840734 + px : 0.942753 + py : 0.943635 + dz2 : 0.002981 d : 0.032713 + dxz : 0.008133 + dyz : 0.003829 + dx2y2 : 0.007930 + dxy : 0.009840 + + 5 C s : 3.142253 s : 3.142253 + pz : 0.969149 p : 2.884079 + px : 0.972764 + py : 0.942165 + dz2 : 0.001643 d : 0.022394 + dxz : 0.006015 + dyz : 0.001961 + dx2y2 : 0.004814 + dxy : 0.007961 + + 6 H s : 0.947090 s : 0.947090 + pz : 0.006450 p : 0.023137 + px : 0.007121 + py : 0.009565 + + 7 H s : 0.941689 s : 0.941689 + pz : 0.008060 p : 0.023188 + px : 0.006427 + py : 0.008701 + + 8 H s : 0.969819 s : 0.969819 + pz : 0.006330 p : 0.022522 + px : 0.006522 + py : 0.009670 + + 9 H s : 0.980444 s : 0.980444 + pz : 0.006216 p : 0.022323 + px : 0.006633 + py : 0.009474 + + 10 H s : 0.980411 s : 0.980411 + pz : 0.008038 p : 0.022325 + px : 0.005126 + py : 0.009162 + + 11 H s : 0.969721 s : 0.969721 + pz : 0.008007 p : 0.022522 + px : 0.005133 + py : 0.009381 + + 12 H s : 0.941699 s : 0.941699 + pz : 0.006154 p : 0.023187 + px : 0.008004 + py : 0.009030 + + 13 H s : 0.947091 s : 0.947091 + pz : 0.008142 p : 0.023137 + px : 0.005723 + py : 0.009273 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.050225 + 1 C : -0.037894 + 2 C : -0.034260 + 3 C : -0.034260 + 4 C : -0.037875 + 5 C : -0.050229 + 6 H : 0.027066 + 7 H : 0.029968 + 8 H : 0.031484 + 9 H : 0.033833 + 10 H : 0.033851 + 11 H : 0.031514 + 12 H : 0.029962 + 13 H : 0.027064 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.901588 s : 2.901588 + pz : 1.000920 p : 3.086014 + px : 1.064179 + py : 1.020915 + dz2 : 0.004344 d : 0.062623 + dxz : 0.015918 + dyz : 0.005147 + dx2y2 : 0.015121 + dxy : 0.022093 + + 1 C s : 2.876989 s : 2.876989 + pz : 0.986368 p : 3.072550 + px : 1.073048 + py : 1.013133 + dz2 : 0.009370 d : 0.088355 + dxz : 0.021322 + dyz : 0.009384 + dx2y2 : 0.021021 + dxy : 0.027258 + + 2 C s : 2.876695 s : 2.876695 + pz : 0.995627 p : 3.071719 + px : 1.060050 + py : 1.016042 + dz2 : 0.008982 d : 0.085845 + dxz : 0.020909 + dyz : 0.009088 + dx2y2 : 0.020421 + dxy : 0.026444 + + 3 C s : 2.876701 s : 2.876701 + pz : 0.996542 p : 3.071720 + px : 1.059314 + py : 1.015864 + dz2 : 0.007468 d : 0.085839 + dxz : 0.019622 + dyz : 0.009409 + dx2y2 : 0.022746 + dxy : 0.026594 + + 4 C s : 2.876998 s : 2.876998 + pz : 0.989033 p : 3.072532 + px : 1.070863 + py : 1.012635 + dz2 : 0.007585 d : 0.088345 + dxz : 0.020653 + dyz : 0.009868 + dx2y2 : 0.023111 + dxy : 0.027128 + + 5 C s : 2.901597 s : 2.901597 + pz : 1.002389 p : 3.086012 + px : 1.062978 + py : 1.020645 + dz2 : 0.004717 d : 0.062621 + dxz : 0.015295 + dyz : 0.005657 + dx2y2 : 0.015273 + dxy : 0.021678 + + 6 H s : 0.905544 s : 0.905544 + pz : 0.019176 p : 0.067390 + px : 0.019176 + py : 0.029038 + + 7 H s : 0.902432 s : 0.902432 + pz : 0.024183 p : 0.067600 + px : 0.017282 + py : 0.026134 + + 8 H s : 0.902848 s : 0.902848 + pz : 0.018342 p : 0.065667 + px : 0.018676 + py : 0.028648 + + 9 H s : 0.900621 s : 0.900621 + pz : 0.018467 p : 0.065546 + px : 0.018689 + py : 0.028391 + + 10 H s : 0.900601 s : 0.900601 + pz : 0.023763 p : 0.065548 + px : 0.014302 + py : 0.027483 + + 11 H s : 0.902823 s : 0.902823 + pz : 0.023248 p : 0.065663 + px : 0.014613 + py : 0.027802 + + 12 H s : 0.902443 s : 0.902443 + pz : 0.018148 p : 0.067595 + px : 0.022272 + py : 0.027174 + + 13 H s : 0.905541 s : 0.905541 + pz : 0.024549 p : 0.067394 + px : 0.014735 + py : 0.028111 + + + + ***************************** + * 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 6.0487 6.0000 -0.0487 3.9233 3.9233 0.0000 + 1 C 6.0149 6.0000 -0.0149 4.0199 4.0199 -0.0000 + 2 C 6.0063 6.0000 -0.0063 3.9157 3.9157 0.0000 + 3 C 6.0061 6.0000 -0.0061 3.9153 3.9153 -0.0000 + 4 C 6.0149 6.0000 -0.0149 4.0198 4.0198 -0.0000 + 5 C 6.0487 6.0000 -0.0487 3.9235 3.9235 0.0000 + 6 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000 + 7 H 0.9649 1.0000 0.0351 0.9743 0.9743 -0.0000 + 8 H 0.9923 1.0000 0.0077 0.9860 0.9860 -0.0000 + 9 H 1.0028 1.0000 -0.0028 0.9851 0.9851 0.0000 + 10 H 1.0027 1.0000 -0.0027 0.9851 0.9851 -0.0000 + 11 H 0.9922 1.0000 0.0078 0.9860 0.9860 -0.0000 + 12 H 0.9649 1.0000 0.0351 0.9743 0.9743 0.0000 + 13 H 0.9702 1.0000 0.0298 0.9827 0.9827 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8643 B( 0-C , 3-C ) : 0.1276 B( 0-C , 6-H ) : 0.9492 +B( 0-C , 7-H ) : 0.9420 B( 1-C , 2-C ) : 1.1654 B( 1-C , 8-H ) : 0.9461 +B( 2-C , 3-C ) : 1.6716 B( 2-C , 5-C ) : 0.1276 B( 2-C , 9-H ) : 0.9507 +B( 3-C , 4-C ) : 1.1651 B( 3-C , 10-H ) : 0.9507 B( 4-C , 5-C ) : 1.8644 +B( 4-C , 11-H ) : 0.9461 B( 5-C , 12-H ) : 0.9420 B( 5-C , 13-H ) : 0.9492 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.658 sec +Sum of individual times .... 0.597 sec ( 90.8%) + +SCF preparation .... 0.398 sec ( 60.4%) +Fock matrix formation .... 0.169 sec ( 25.7%) + Startup .... 0.001 sec ( 0.5% of F) + Split-RI-J .... 0.051 sec ( 30.4% of F) + XC integration .... 0.157 sec ( 93.3% of F) + Basis function eval. .... 0.032 sec ( 20.5% of XC) + Density eval. .... 0.015 sec ( 9.4% of XC) + XC-Functional eval. .... 0.007 sec ( 4.7% of XC) + XC-Potential eval. .... 0.021 sec ( 13.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.002 sec ( 0.3%) +Total Energy calculation .... 0.001 sec ( 0.2%) +Population analysis .... 0.013 sec ( 2.0%) +Orbital Transformation .... 0.003 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.5%) +SOSCF solution .... 0.008 sec ( 1.2%) +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 -0.010106920 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -232.915951865145 +------------------------- -------------------- + + *** 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 ... 0.005764 -0.030702 -0.037605 + +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 : -232.9058449448983197 Eh +Basis : AO + X Y Z +Electronic contribution: 0.041254124 0.375512359 -0.269223322 +Nuclear contribution : -0.043729464 -0.397882730 0.285318092 + ----------------------------------------- +Total Dipole Moment : -0.002475340 -0.022370371 0.016094770 + ----------------------------------------- +Magnitude (a.u.) : 0.027669522 +Magnitude (Debye) : 0.070330335 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.491887 0.051627 0.046723 +Rotational constants in MHz : 14746.393702 1547.730175 1400.715965 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000013 -0.027669 0.000106 +x,y,z [Debye]: -0.000032 -0.070330 0.000271 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 6.2 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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 ... 26.369 sec (= 0.439 min) +Startup calculation ... 6.357 sec (= 0.106 min) 24.1 % +SCF iterations ... 13.346 sec (= 0.222 min) 50.6 % +Property calculations ... 0.661 sec (= 0.011 min) 2.5 % +SCF Gradient evaluation ... 5.973 sec (= 0.100 min) 22.7 % +Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 153 msec diff --git a/Butadien/p_{0,1}/orca_sscc.inp b/Butadien/p_{0,1}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,1}/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/p_{0,1}/orca_sscc.out b/Butadien/p_{0,1}/orca_sscc.out new file mode 100644 index 0000000..da7e95e --- /dev/null +++ b/Butadien/p_{0,1}/orca_sscc.out @@ -0,0 +1,2834 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:23:14 2026 + * Host name: algochem-pc1 + * Process ID: 15413 + * Working dir.: /home/kilian/NMRProject/Butadien/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 2.831189 -0.220113 0.705959 + C 1.494764 -0.307656 0.497770 + C 0.743541 0.613147 -0.332614 + C -0.602270 0.582178 -0.583690 + C -1.560445 -0.378021 -0.072057 + C -2.884566 -0.351423 -0.360288 + H 3.430437 0.579731 0.239815 + H 3.364391 -0.940147 1.344460 + H 0.939839 -1.126666 0.986945 + H 1.332463 1.418726 -0.805198 + H -1.015894 1.364842 -1.243608 + H -1.183558 -1.175687 0.591085 + H -3.579516 -1.099691 0.049151 + H -3.310374 0.424815 -1.017727 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069 + 1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649 + 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549 + 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 + 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168 + 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 + 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 + 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661 + 8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056 + 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 + 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079 + 11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989 + 12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882 + 13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.355373829316 0.00000000 0.00000000 + C 2 1 0 1.449741959107 123.90994935 0.00000000 + C 3 2 1 1.369381424023 126.86367469 180.02629415 + C 4 3 2 1.449775767805 126.85628006 0.00000000 + C 5 4 3 1.355389606573 123.89144625 179.96781600 + H 1 2 3 1.102786841858 121.17919587 0.00000000 + H 1 2 3 1.100198555244 121.65062742 179.98876244 + H 2 1 3 1.103635499769 118.40070957 180.00209996 + H 3 2 1 1.104138707039 115.60584798 0.00000000 + H 4 3 2 1.104146510657 117.49778401 179.99413666 + H 5 4 3 1.103663069278 117.71224352 359.97386406 + H 6 5 4 1.100227611472 121.64039318 180.01132696 + H 6 5 4 1.102761952658 121.18572658 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.561285346492 0.00000000 0.00000000 + C 2 1 0 2.739615267566 123.90994935 0.00000000 + C 3 2 1 2.587755864282 126.86367469 180.02629415 + C 4 3 2 2.739679156747 126.85628006 0.00000000 + C 5 4 3 2.561315161186 123.89144625 179.96781600 + H 1 2 3 2.083965115204 121.17919587 0.00000000 + H 1 2 3 2.079073962347 121.65062742 179.98876244 + H 2 1 3 2.085568846236 118.40070957 180.00209996 + H 3 2 1 2.086519770165 115.60584798 0.00000000 + H 4 3 2 2.086534516866 117.49778401 179.99413666 + H 5 4 3 2.085620945059 117.71224352 359.97386406 + H 6 5 4 2.079128870660 121.64039318 180.01132696 + H 6 5 4 2.083918081431 121.18572658 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 ... 26214 +Total number of primitive shell pairs ... 68839 +Primitive shell pairs kept ... 39677 + la=0 lb=0: 3864 shell pairs + la=1 lb=0: 6181 shell pairs + la=1 lb=1: 2549 shell pairs + la=2 lb=0: 3824 shell pairs + la=2 lb=1: 3114 shell pairs + la=2 lb=2: 975 shell pairs + la=3 lb=0: 1840 shell pairs + la=3 lb=1: 1486 shell pairs + la=3 lb=2: 908 shell pairs + la=3 lb=3: 235 shell pairs + la=4 lb=0: 474 shell pairs + la=4 lb=1: 380 shell pairs + la=4 lb=2: 246 shell pairs + la=4 lb=3: 120 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 = 39.54 + MB left = 4056.46 + MB needed = 11.14 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.286e-06 +Time for diagonalization ... 0.082 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.037 sec +Total time needed ... 0.122 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 ... 65567 +Total number of batches ... 1030 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4683 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 76.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 195.0595562739 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 43.996102247 + EX = -32.930353832 + EC = -1.399631811 + EX+EC = -34.329985643 +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 ( 0.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 65.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -233.0253784676758357 0.00e+00 7.71e-04 2.79e-02 1.41e-01 0.700 1.6 + 2 -233.0986280583935866 -7.32e-02 5.61e-04 1.72e-02 7.01e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -233.1266463531462421 -2.80e-02 2.39e-04 6.52e-03 2.37e-02 0.700 1.6 + 4 -233.1423363697834645 -1.57e-02 4.04e-04 1.16e-02 9.35e-03 0.000 1.5 + 5 -233.1769181834776248 -3.46e-02 9.05e-05 1.80e-03 6.30e-03 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -233.1772696277344892 -3.51e-04 3.32e-05 5.90e-04 1.50e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 7 -233.1772981249725660 -2.85e-05 3.02e-05 5.17e-04 4.09e-04 1.5 + 8 -233.1772842607560676 1.39e-05 1.39e-05 3.92e-04 1.36e-03 1.3 + 9 -233.1773025852967578 -1.83e-05 8.22e-06 1.50e-04 1.17e-04 1.2 + 10 -233.1773019362794628 6.49e-07 3.68e-06 1.14e-04 1.35e-04 1.2 + 11 -233.1773029074362569 -9.71e-07 1.36e-06 2.17e-05 2.50e-05 1.2 + 12 -233.1773030460550729 -1.39e-07 6.80e-07 1.67e-05 2.98e-05 1.1 + 13 -233.1773029293037496 1.17e-07 5.94e-07 1.36e-05 2.49e-06 1.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -233.17730290602682 Eh -6345.07699 eV + +Components: +Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV +Electronic Energy : -428.23685917989690 Eh -11652.91736 eV +One Electron Energy: -698.58707111684259 Eh -19009.52063 eV +Two Electron Energy: 270.35021193694570 Eh 7356.60327 eV + +Virial components: +Potential Energy : -464.99507861742649 Eh -12653.15936 eV +Kinetic Energy : 231.81777571139966 Eh 6308.08237 eV +Virial Ratio : 2.00586463738794 + +DFT components: +N(Alpha) : 22.000031574487 electrons +N(Beta) : 22.000031574487 electrons +N(Total) : 44.000063148973 electrons +E(X) : -33.676615489439 Eh +E(C) : -1.404449827322 Eh +E(XC) : -35.081065316762 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1675e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3595e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9393e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5034e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4881e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1781e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900977 -269.4193 + 1 2.0000 -9.900952 -269.4186 + 2 2.0000 -9.900084 -269.3950 + 3 2.0000 -9.899588 -269.3815 + 4 2.0000 -9.892239 -269.1815 + 5 2.0000 -9.892231 -269.1813 + 6 2.0000 -0.746712 -20.3191 + 7 2.0000 -0.706643 -19.2287 + 8 2.0000 -0.652554 -17.7569 + 9 2.0000 -0.560135 -15.2420 + 10 2.0000 -0.525366 -14.2959 + 11 2.0000 -0.475930 -12.9507 + 12 2.0000 -0.441658 -12.0181 + 13 2.0000 -0.413117 -11.2415 + 14 2.0000 -0.382099 -10.3974 + 15 2.0000 -0.358379 -9.7520 + 16 2.0000 -0.340187 -9.2569 + 17 2.0000 -0.330366 -8.9897 + 18 2.0000 -0.311777 -8.4839 + 19 2.0000 -0.296201 -8.0600 + 20 2.0000 -0.265024 -7.2117 + 21 2.0000 -0.198445 -5.4000 + 22 0.0000 -0.089398 -2.4326 + 23 0.0000 -0.029092 -0.7916 + 24 0.0000 -0.003466 -0.0943 + 25 0.0000 -0.000478 -0.0130 + 26 0.0000 0.007462 0.2031 + 27 0.0000 0.028178 0.7668 + 28 0.0000 0.031533 0.8580 + 29 0.0000 0.034817 0.9474 + 30 0.0000 0.053156 1.4465 + 31 0.0000 0.057570 1.5666 + 32 0.0000 0.065522 1.7829 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.215074 + 1 C : -0.079623 + 2 C : -0.069947 + 3 C : -0.068473 + 4 C : -0.080070 + 5 C : -0.215187 + 6 H : 0.094628 + 7 H : 0.105645 + 8 H : 0.082421 + 9 H : 0.081809 + 10 H : 0.081277 + 11 H : 0.082038 + 12 H : 0.105810 + 13 H : 0.094746 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.226275 s : 3.226275 + pz : 0.979357 p : 2.921634 + px : 0.948029 + py : 0.994248 + dz2 : 0.003846 d : 0.061386 + dxz : 0.018654 + dyz : 0.005492 + dx2y2 : 0.008493 + dxy : 0.024901 + f0 : 0.000760 f : 0.005353 + f+1 : 0.000559 + f-1 : 0.000226 + f+2 : 0.001018 + f-2 : 0.000805 + f+3 : 0.000748 + f-3 : 0.001237 + g0 : 0.000026 g : 0.000426 + g+1 : 0.000044 + g-1 : 0.000013 + g+2 : 0.000031 + g-2 : 0.000026 + g+3 : 0.000101 + g-3 : 0.000022 + g+4 : 0.000087 + g-4 : 0.000078 + + 1 C s : 3.175991 s : 3.175991 + pz : 0.934484 p : 2.783369 + px : 0.901123 + py : 0.947762 + dz2 : 0.015108 d : 0.111756 + dxz : 0.030177 + dyz : 0.008357 + dx2y2 : 0.022747 + dxy : 0.035366 + f0 : 0.000875 f : 0.008011 + f+1 : 0.000894 + f-1 : 0.000778 + f+2 : 0.001748 + f-2 : 0.000897 + f+3 : 0.000996 + f-3 : 0.001822 + g0 : 0.000028 g : 0.000496 + g+1 : 0.000054 + g-1 : 0.000023 + g+2 : 0.000035 + g-2 : 0.000041 + g+3 : 0.000105 + g-3 : 0.000037 + g+4 : 0.000086 + g-4 : 0.000088 + + 2 C s : 3.178047 s : 3.178047 + pz : 0.932161 p : 2.776912 + px : 0.898170 + py : 0.946581 + dz2 : 0.014639 d : 0.106631 + dxz : 0.029631 + dyz : 0.008544 + dx2y2 : 0.018811 + dxy : 0.035006 + f0 : 0.000837 f : 0.007877 + f+1 : 0.000957 + f-1 : 0.000743 + f+2 : 0.001646 + f-2 : 0.000969 + f+3 : 0.000998 + f-3 : 0.001728 + g0 : 0.000028 g : 0.000479 + g+1 : 0.000049 + g-1 : 0.000023 + g+2 : 0.000036 + g-2 : 0.000038 + g+3 : 0.000101 + g-3 : 0.000038 + g+4 : 0.000085 + g-4 : 0.000081 + + 3 C s : 3.177161 s : 3.177161 + pz : 0.950985 p : 2.776507 + px : 0.882467 + py : 0.943056 + dz2 : 0.009682 d : 0.106455 + dxz : 0.028735 + dyz : 0.010519 + dx2y2 : 0.023822 + dxy : 0.033696 + f0 : 0.000767 f : 0.007871 + f+1 : 0.000959 + f-1 : 0.000630 + f+2 : 0.001361 + f-2 : 0.001064 + f+3 : 0.001232 + f-3 : 0.001858 + g0 : 0.000037 g : 0.000479 + g+1 : 0.000044 + g-1 : 0.000010 + g+2 : 0.000037 + g-2 : 0.000040 + g+3 : 0.000094 + g-3 : 0.000038 + g+4 : 0.000088 + g-4 : 0.000090 + + 4 C s : 3.176600 s : 3.176600 + pz : 0.943505 p : 2.783308 + px : 0.893462 + py : 0.946342 + dz2 : 0.010074 d : 0.111651 + dxz : 0.029290 + dyz : 0.011014 + dx2y2 : 0.027863 + dxy : 0.033411 + f0 : 0.000740 f : 0.008014 + f+1 : 0.001013 + f-1 : 0.000643 + f+2 : 0.001425 + f-2 : 0.001080 + f+3 : 0.001208 + f-3 : 0.001907 + g0 : 0.000040 g : 0.000496 + g+1 : 0.000044 + g-1 : 0.000010 + g+2 : 0.000042 + g-2 : 0.000038 + g+3 : 0.000096 + g-3 : 0.000043 + g+4 : 0.000087 + g-4 : 0.000095 + + 5 C s : 3.226144 s : 3.226144 + pz : 0.971807 p : 2.921887 + px : 0.954351 + py : 0.995729 + dz2 : 0.004244 d : 0.061378 + dxz : 0.017344 + dyz : 0.006269 + dx2y2 : 0.009137 + dxy : 0.024385 + f0 : 0.000700 f : 0.005352 + f+1 : 0.000634 + f-1 : 0.000235 + f+2 : 0.001033 + f-2 : 0.000796 + f+3 : 0.000708 + f-3 : 0.001245 + g0 : 0.000027 g : 0.000426 + g+1 : 0.000043 + g-1 : 0.000011 + g+2 : 0.000039 + g-2 : 0.000020 + g+3 : 0.000097 + g-3 : 0.000029 + g+4 : 0.000087 + g-4 : 0.000074 + + 6 H s : 0.856805 s : 0.856805 + pz : 0.016698 p : 0.044735 + px : 0.011853 + py : 0.016184 + dz2 : 0.000626 d : 0.003803 + dxz : 0.000591 + dyz : 0.000731 + dx2y2 : 0.001182 + dxy : 0.000674 + f0 : 0.000000 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000007 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000006 + + 7 H s : 0.846041 s : 0.846041 + pz : 0.017301 p : 0.044510 + px : 0.012158 + py : 0.015051 + dz2 : 0.000955 d : 0.003775 + dxz : 0.000614 + dyz : 0.000616 + dx2y2 : 0.000939 + dxy : 0.000650 + f0 : 0.000002 f : 0.000028 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000003 + f-3 : 0.000004 + + 8 H s : 0.866664 s : 0.866664 + pz : 0.015921 p : 0.046977 + px : 0.015977 + py : 0.015080 + dz2 : 0.000722 d : 0.003909 + dxz : 0.000557 + dyz : 0.000732 + dx2y2 : 0.001231 + dxy : 0.000668 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000006 + + 9 H s : 0.868774 s : 0.868774 + pz : 0.016550 p : 0.045442 + px : 0.013226 + py : 0.015666 + dz2 : 0.000707 d : 0.003945 + dxz : 0.000605 + dyz : 0.000735 + dx2y2 : 0.001243 + dxy : 0.000656 + f0 : 0.000000 f : 0.000030 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000007 + + 10 H s : 0.869219 s : 0.869219 + pz : 0.017160 p : 0.045523 + px : 0.012754 + py : 0.015609 + dz2 : 0.001072 d : 0.003952 + dxz : 0.000622 + dyz : 0.000590 + dx2y2 : 0.000907 + dxy : 0.000762 + f0 : 0.000002 f : 0.000030 + f+1 : 0.000004 + f-1 : 0.000009 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000004 + + 11 H s : 0.866977 s : 0.866977 + pz : 0.016697 p : 0.047039 + px : 0.015341 + py : 0.015001 + dz2 : 0.001039 d : 0.003918 + dxz : 0.000610 + dyz : 0.000585 + dx2y2 : 0.000912 + dxy : 0.000772 + f0 : 0.000002 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000009 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000004 + + 12 H s : 0.845870 s : 0.845870 + pz : 0.016566 p : 0.044519 + px : 0.012755 + py : 0.015198 + dz2 : 0.000524 d : 0.003774 + dxz : 0.000668 + dyz : 0.000685 + dx2y2 : 0.001280 + dxy : 0.000617 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000004 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000005 + + 13 H s : 0.856726 s : 0.856726 + pz : 0.017279 p : 0.044700 + px : 0.011359 + py : 0.016062 + dz2 : 0.000998 d : 0.003799 + dxz : 0.000606 + dyz : 0.000621 + dx2y2 : 0.000838 + dxy : 0.000735 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.266481 + 1 C : 0.047856 + 2 C : 0.076445 + 3 C : 0.076466 + 4 C : 0.047885 + 5 C : 0.266455 + 6 H : -0.108156 + 7 H : -0.111594 + 8 H : -0.089848 + 9 H : -0.081220 + 10 H : -0.081214 + 11 H : -0.089812 + 12 H : -0.111579 + 13 H : -0.108164 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.626970 s : 2.626970 + pz : 0.844592 p : 2.738818 + px : 0.997112 + py : 0.897115 + dz2 : 0.024013 d : 0.335410 + dxz : 0.090151 + dyz : 0.024421 + dx2y2 : 0.066188 + dxy : 0.130637 + f0 : 0.003854 f : 0.030608 + f+1 : 0.003230 + f-1 : 0.001059 + f+2 : 0.005389 + f-2 : 0.002784 + f+3 : 0.004883 + f-3 : 0.009409 + g0 : 0.000174 g : 0.001713 + g+1 : 0.000264 + g-1 : 0.000053 + g+2 : 0.000136 + g-2 : 0.000155 + g+3 : 0.000291 + g-3 : 0.000077 + g+4 : 0.000204 + g-4 : 0.000358 + + 1 C s : 2.612561 s : 2.612561 + pz : 0.844576 p : 2.749496 + px : 1.011336 + py : 0.893584 + dz2 : 0.065210 d : 0.538566 + dxz : 0.129978 + dyz : 0.059752 + dx2y2 : 0.118706 + dxy : 0.164920 + f0 : 0.005241 f : 0.049014 + f+1 : 0.005279 + f-1 : 0.003626 + f+2 : 0.010052 + f-2 : 0.004559 + f+3 : 0.006883 + f-3 : 0.013374 + g0 : 0.000243 g : 0.002508 + g+1 : 0.000316 + g-1 : 0.000155 + g+2 : 0.000211 + g-2 : 0.000245 + g+3 : 0.000411 + g-3 : 0.000268 + g+4 : 0.000240 + g-4 : 0.000418 + + 2 C s : 2.608182 s : 2.608182 + pz : 0.844255 p : 2.738653 + px : 1.003241 + py : 0.891156 + dz2 : 0.064349 d : 0.526471 + dxz : 0.129264 + dyz : 0.058366 + dx2y2 : 0.115270 + dxy : 0.159222 + f0 : 0.004936 f : 0.047732 + f+1 : 0.005498 + f-1 : 0.003474 + f+2 : 0.009419 + f-2 : 0.004961 + f+3 : 0.006737 + f-3 : 0.012707 + g0 : 0.000250 g : 0.002518 + g+1 : 0.000306 + g-1 : 0.000151 + g+2 : 0.000226 + g-2 : 0.000230 + g+3 : 0.000400 + g-3 : 0.000292 + g+4 : 0.000250 + g-4 : 0.000412 + + 3 C s : 2.608190 s : 2.608190 + pz : 0.841935 p : 2.738677 + px : 1.005177 + py : 0.891564 + dz2 : 0.047368 d : 0.526419 + dxz : 0.123589 + dyz : 0.062974 + dx2y2 : 0.134645 + dxy : 0.157844 + f0 : 0.004030 f : 0.047730 + f+1 : 0.006677 + f-1 : 0.002736 + f+2 : 0.007345 + f-2 : 0.005208 + f+3 : 0.007849 + f-3 : 0.013884 + g0 : 0.000289 g : 0.002517 + g+1 : 0.000326 + g-1 : 0.000096 + g+2 : 0.000132 + g-2 : 0.000259 + g+3 : 0.000365 + g-3 : 0.000185 + g+4 : 0.000320 + g-4 : 0.000545 + + 4 C s : 2.612577 s : 2.612577 + pz : 0.844176 p : 2.749517 + px : 1.011688 + py : 0.893653 + dz2 : 0.046910 d : 0.538503 + dxz : 0.126725 + dyz : 0.066705 + dx2y2 : 0.137421 + dxy : 0.160743 + f0 : 0.003951 f : 0.049012 + f+1 : 0.007181 + f-1 : 0.002596 + f+2 : 0.007448 + f-2 : 0.005583 + f+3 : 0.008054 + f-3 : 0.014199 + g0 : 0.000298 g : 0.002507 + g+1 : 0.000304 + g-1 : 0.000099 + g+2 : 0.000148 + g-2 : 0.000256 + g+3 : 0.000366 + g-3 : 0.000221 + g+4 : 0.000300 + g-4 : 0.000516 + + 5 C s : 2.626975 s : 2.626975 + pz : 0.843604 p : 2.738820 + px : 0.997952 + py : 0.897264 + dz2 : 0.025345 d : 0.335428 + dxz : 0.086718 + dyz : 0.028410 + dx2y2 : 0.067699 + dxy : 0.127257 + f0 : 0.003351 f : 0.030609 + f+1 : 0.004010 + f-1 : 0.000943 + f+2 : 0.005020 + f-2 : 0.003150 + f+3 : 0.004808 + f-3 : 0.009326 + g0 : 0.000190 g : 0.001713 + g+1 : 0.000243 + g-1 : 0.000064 + g+2 : 0.000155 + g-2 : 0.000130 + g+3 : 0.000263 + g-3 : 0.000119 + g+4 : 0.000213 + g-4 : 0.000337 + + 6 H s : 0.810827 s : 0.810827 + pz : 0.074675 p : 0.237735 + px : 0.069564 + py : 0.093496 + dz2 : 0.009256 d : 0.058006 + dxz : 0.008178 + dyz : 0.011269 + dx2y2 : 0.016451 + dxy : 0.012853 + f0 : 0.000083 f : 0.001588 + f+1 : 0.000163 + f-1 : 0.000258 + f+2 : 0.000226 + f-2 : 0.000252 + f+3 : 0.000245 + f-3 : 0.000362 + + 7 H s : 0.814173 s : 0.814173 + pz : 0.084203 p : 0.237997 + px : 0.066065 + py : 0.087729 + dz2 : 0.012558 d : 0.057825 + dxz : 0.009866 + dyz : 0.010876 + dx2y2 : 0.013560 + dxy : 0.010965 + f0 : 0.000112 f : 0.001598 + f+1 : 0.000199 + f-1 : 0.000285 + f+2 : 0.000332 + f-2 : 0.000247 + f+3 : 0.000174 + f-3 : 0.000248 + + 8 H s : 0.791627 s : 0.791627 + pz : 0.070070 p : 0.237149 + px : 0.076550 + py : 0.090529 + dz2 : 0.009585 d : 0.059454 + dxz : 0.007902 + dyz : 0.012387 + dx2y2 : 0.016541 + dxy : 0.013039 + f0 : 0.000085 f : 0.001617 + f+1 : 0.000144 + f-1 : 0.000288 + f+2 : 0.000257 + f-2 : 0.000251 + f+3 : 0.000227 + f-3 : 0.000365 + + 9 H s : 0.790087 s : 0.790087 + pz : 0.070574 p : 0.229709 + px : 0.069074 + py : 0.090062 + dz2 : 0.009340 d : 0.059789 + dxz : 0.008293 + dyz : 0.012176 + dx2y2 : 0.017068 + dxy : 0.012914 + f0 : 0.000088 f : 0.001634 + f+1 : 0.000158 + f-1 : 0.000275 + f+2 : 0.000244 + f-2 : 0.000257 + f+3 : 0.000243 + f-3 : 0.000369 + + 10 H s : 0.790088 s : 0.790088 + pz : 0.082007 p : 0.229705 + px : 0.059615 + py : 0.088083 + dz2 : 0.012970 d : 0.059787 + dxz : 0.009474 + dyz : 0.012560 + dx2y2 : 0.012970 + dxy : 0.011813 + f0 : 0.000132 f : 0.001634 + f+1 : 0.000133 + f-1 : 0.000350 + f+2 : 0.000330 + f-2 : 0.000278 + f+3 : 0.000164 + f-3 : 0.000247 + + 11 H s : 0.791626 s : 0.791626 + pz : 0.081282 p : 0.237123 + px : 0.067258 + py : 0.088583 + dz2 : 0.012815 d : 0.059447 + dxz : 0.009356 + dyz : 0.012643 + dx2y2 : 0.012584 + dxy : 0.012048 + f0 : 0.000131 f : 0.001617 + f+1 : 0.000117 + f-1 : 0.000354 + f+2 : 0.000323 + f-2 : 0.000288 + f+3 : 0.000164 + f-3 : 0.000239 + + 12 H s : 0.814168 s : 0.814168 + pz : 0.073369 p : 0.237990 + px : 0.075025 + py : 0.089595 + dz2 : 0.008140 d : 0.057823 + dxz : 0.009285 + dyz : 0.010180 + dx2y2 : 0.017889 + dxy : 0.012330 + f0 : 0.000097 f : 0.001598 + f+1 : 0.000189 + f-1 : 0.000201 + f+2 : 0.000188 + f-2 : 0.000266 + f+3 : 0.000308 + f-3 : 0.000348 + + 13 H s : 0.810835 s : 0.810835 + pz : 0.084288 p : 0.237733 + px : 0.061611 + py : 0.091834 + dz2 : 0.012889 d : 0.058008 + dxz : 0.009514 + dyz : 0.011543 + dx2y2 : 0.012236 + dxy : 0.011826 + f0 : 0.000125 f : 0.001588 + f+1 : 0.000146 + f-1 : 0.000331 + f+2 : 0.000312 + f-2 : 0.000274 + f+3 : 0.000163 + f-3 : 0.000239 + + + + ***************************** + * 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 6.2151 6.0000 -0.2151 3.9041 3.9041 0.0000 + 1 C 6.0796 6.0000 -0.0796 3.9623 3.9623 0.0000 + 2 C 6.0699 6.0000 -0.0699 3.9446 3.9446 0.0000 + 3 C 6.0685 6.0000 -0.0685 3.9438 3.9438 0.0000 + 4 C 6.0801 6.0000 -0.0801 3.9623 3.9623 0.0000 + 5 C 6.2152 6.0000 -0.2152 3.9036 3.9036 0.0000 + 6 H 0.9054 1.0000 0.0946 1.0389 1.0389 -0.0000 + 7 H 0.8944 1.0000 0.1056 1.0292 1.0292 -0.0000 + 8 H 0.9176 1.0000 0.0824 1.0441 1.0441 -0.0000 + 9 H 0.9182 1.0000 0.0818 1.0406 1.0406 0.0000 + 10 H 0.9187 1.0000 0.0813 1.0408 1.0408 0.0000 + 11 H 0.9180 1.0000 0.0820 1.0444 1.0444 0.0000 + 12 H 0.8942 1.0000 0.1058 1.0292 1.0292 -0.0000 + 13 H 0.9053 1.0000 0.0947 1.0389 1.0389 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7241 B( 0-C , 3-C ) : 0.1007 B( 0-C , 6-H ) : 0.9921 +B( 0-C , 7-H ) : 0.9876 B( 1-C , 2-C ) : 1.1705 B( 1-C , 8-H ) : 0.9875 +B( 2-C , 3-C ) : 1.5976 B( 2-C , 5-C ) : 0.1007 B( 2-C , 9-H ) : 0.9941 +B( 3-C , 4-C ) : 1.1701 B( 3-C , 10-H ) : 0.9942 B( 4-C , 5-C ) : 1.7239 +B( 4-C , 11-H ) : 0.9880 B( 5-C , 12-H ) : 0.9877 B( 5-C , 13-H ) : 0.9919 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 20 sec + +Total time .... 20.287 sec +Sum of individual times .... 19.352 sec ( 95.4%) + +SCF preparation .... 0.479 sec ( 2.4%) +Fock matrix formation .... 15.572 sec ( 76.8%) + Startup .... 0.057 sec ( 0.4% of F) + Split-RI-J .... 12.702 sec ( 81.6% of F) + XC integration .... 3.482 sec ( 22.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.540 sec ( 15.5% of XC) + Density eval. .... 0.939 sec ( 27.0% of XC) + XC-Functional eval. .... 0.029 sec ( 0.8% of XC) + XC-Potential eval. .... 1.537 sec ( 44.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.247 sec ( 1.2%) +Total Energy calculation .... 0.096 sec ( 0.5%) +Population analysis .... 0.185 sec ( 0.9%) +Orbital Transformation .... 0.385 sec ( 1.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.412 sec ( 7.0%) +SOSCF solution .... 0.976 sec ( 4.8%) +Finished LeanSCF after 20.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 83.5 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 ... ( 0.0058, -0.0307, -0.0376) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.0 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec) + +Property integrals calculated in 2.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 83.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -233.177302906027 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.005764 -0.030702 -0.037605 +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 = 3.2883e-17 ( 0.4 sec 18/ 18 done) + +CP-SCF equations solved in 0.4 sec +Response densities calculated in 0.2 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 = 6.4866e-01 ( 4.8 sec 0/ 42 done) + ITERATION 1: ||err||_max = 1.0232e-01 ( 4.9 sec 0/ 42 done) + ITERATION 2: ||err||_max = 3.5473e-02 ( 5.0 sec 0/ 42 done) + ITERATION 3: ||err||_max = 6.9995e-03 ( 5.1 sec 0/ 42 done) + ITERATION 4: ||err||_max = 1.1793e-03 ( 4.7 sec 2/ 42 done) + ITERATION 5: ||err||_max = 1.9005e-04 ( 4.7 sec 38/ 42 done) + ITERATION 6: ||err||_max = 3.2486e-05 ( 0.6 sec 42/ 42 done) + +CP-SCF equations solved in 29.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 539.6 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 ... 0.005764 -0.030702 -0.037605 + +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, 22 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 : -233.1773029060268243 Eh +Basis : AO + X Y Z +Electronic contribution: 0.042460415 0.387069237 -0.277461680 +Nuclear contribution : -0.043731604 -0.397883966 0.285317723 + ----------------------------------------- +Total Dipole Moment : -0.001271189 -0.010814729 0.007856043 + ----------------------------------------- +Magnitude (a.u.) : 0.013427274 +Magnitude (Debye) : 0.034129419 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.491887 0.051627 0.046723 +Rotational constants in MHz : 14746.393272 1547.730166 1400.715953 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000053 -0.013427 0.000123 +x,y,z [Debye]: 0.000136 -0.034128 0.000313 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 22 + ---- + Number of nuclear pairs to calculate DSO terms: 22 + Number of nuclear pairs to calculate PSO terms: 22 + Number of nuclear pairs to calculate FC terms: 22 + Number of nuclear pairs to calculate SD terms: 22 + Number of nuclear pairs to calculate SD/FC terms: 22 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.1 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) = 1.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -9.4473 -3.4655 2.0078 + 3.9750 1.5692 -5.3403 + -3.4659 -6.8584 -2.4540 +Paramagnetic contribution to J (Hz): + 9.3129 3.1261 -1.5351 + -3.2513 -0.3222 3.6679 + 3.1564 4.9691 2.5537 +Fermi-contact contribution to J (Hz): + 2.9016 0.0000 0.0000 + 0.0000 2.9016 0.0000 + 0.0000 0.0000 2.9016 +Spin-dipolar contribution to J (Hz): + 0.8295 -0.8270 0.8086 + 1.0141 0.3378 -0.1532 + -0.5461 -0.5275 0.1269 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9998 -0.5058 -0.7703 + -0.5058 0.2778 2.3429 + -0.7703 2.3429 1.7219 + +Total spin-spin coupling tensor J (Hz): + 1.5969 -1.6722 0.5110 + 1.2320 4.7643 0.5173 + -1.6258 -0.0739 4.8501 + + Diagonalized JT*J matrix: + + J[6,7](DSO) -8.367 4.827 -6.792 iso= -3.444 + J[6,7](PSO) 8.460 -2.481 5.565 iso= 3.848 + J[6,7](FC) 2.902 2.902 2.902 iso= 2.902 + J[6,7](SD) 0.831 0.614 -0.150 iso= 0.431 + J[6,7](SD/FC) -2.111 -1.491 3.603 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,7](Total) 1.715 4.370 5.127 iso= 3.737 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7736 3.1275 -1.6158 + 3.7753 -2.7921 -0.9500 + -2.0919 -1.0818 -4.7611 +Paramagnetic contribution to J (Hz): + 1.9300 -3.0879 1.6796 + -3.6350 2.1325 1.2438 + 2.0816 1.3552 4.2590 +Fermi-contact contribution to J (Hz): + 17.6572 0.0000 0.0000 + 0.0000 17.6572 0.0000 + 0.0000 0.0000 17.6572 +Spin-dipolar contribution to J (Hz): + 0.2996 -0.0140 0.0804 + -0.1078 0.1550 -0.1695 + 0.1495 -0.1505 0.0957 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.0849 0.3674 -0.5842 + 0.3674 0.6826 -0.0941 + -0.5842 -0.0941 0.4025 + +Total spin-spin coupling tensor J (Hz): + 17.0283 0.3931 -0.4401 + 0.4000 17.8353 0.0302 + -0.4449 0.0288 17.6533 + + Diagonalized JT*J matrix: + + J[6,8](DSO) -5.215 -5.130 1.018 iso= -3.109 + J[6,8](PSO) 5.089 4.831 -1.599 iso= 2.774 + J[6,8](FC) 17.657 17.657 17.657 iso= 17.657 + J[6,8](SD) 0.404 -0.045 0.191 iso= 0.183 + J[6,8](SD/FC) -1.255 0.453 0.802 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,8](Total) 16.681 17.765 18.070 iso= 17.506 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4895 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.0050 1.0305 -0.6209 + -3.6892 0.5490 -0.1754 + 2.8510 0.7870 1.3358 +Paramagnetic contribution to J (Hz): + -1.5677 -1.4604 1.1034 + 3.3504 -0.8804 0.0721 + -2.4356 -0.9090 -1.5393 +Fermi-contact contribution to J (Hz): + -0.7485 0.0000 0.0000 + 0.0000 -0.7485 0.0000 + 0.0000 0.0000 -0.7485 +Spin-dipolar contribution to J (Hz): + 0.0110 -0.1101 0.0857 + 0.1110 -0.0047 0.0170 + -0.0770 -0.0282 -0.0066 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4021 -0.4544 0.4388 + -0.4544 -0.3334 0.0800 + 0.4388 0.0800 -0.0686 + +Total spin-spin coupling tensor J (Hz): + 0.1019 -0.9944 1.0069 + -0.6822 -1.4180 -0.0063 + 0.7772 -0.0701 -1.0272 + + Diagonalized JT*J matrix: + + J[6,9](DSO) 2.990 1.333 -0.434 iso= 1.297 + J[6,9](PSO) -2.227 -1.711 -0.049 iso= -1.329 + J[6,9](FC) -0.748 -0.748 -0.748 iso= -0.748 + J[6,9](SD) 0.012 -0.012 -0.000 iso= -0.000 + J[6,9](SD/FC) 0.742 -0.099 -0.643 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,9](Total) 0.769 -1.238 -1.874 iso= -0.781 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7526 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3830 0.5090 -0.0412 + -1.3153 -1.4656 -0.1104 + 1.3004 0.2613 -1.1786 +Paramagnetic contribution to J (Hz): + -0.2632 -0.5101 0.0783 + 1.2886 1.4732 0.0565 + -1.2444 -0.3100 1.1675 +Fermi-contact contribution to J (Hz): + 0.9339 0.0000 0.0000 + 0.0000 0.9339 0.0000 + 0.0000 0.0000 0.9339 +Spin-dipolar contribution to J (Hz): + -0.0438 0.1942 -0.1535 + -0.2016 -0.0337 -0.0097 + 0.1377 0.0709 -0.0154 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3419 0.0211 -0.1020 + 0.0211 0.2131 -0.0920 + -0.1020 -0.0920 0.1288 + +Total spin-spin coupling tensor J (Hz): + 0.6679 0.2142 -0.2184 + -0.2073 1.1208 -0.1556 + 0.0916 -0.0697 1.0361 + + Diagonalized JT*J matrix: + + J[6,10](DSO) 0.330 -1.251 -1.340 iso= -0.754 + J[6,10](PSO) -0.211 1.193 1.395 iso= 0.792 + J[6,10](FC) 0.934 0.934 0.934 iso= 0.934 + J[6,10](SD) -0.045 0.009 -0.057 iso= -0.031 + J[6,10](SD/FC) -0.341 0.082 0.259 iso= -0.000 + --------------- --------------- --------------- --------------- + J[6,10](Total) 0.667 0.966 1.191 iso= 0.942 + + + +----------------------------------------------------------- + NUCLEUS A = H 6 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9491 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1246 0.8793 -0.4036 + 1.2909 -0.9150 -0.0329 + -0.7064 -0.1168 -1.3754 +Paramagnetic contribution to J (Hz): + 0.2058 -0.8221 0.3880 + -1.2422 0.8978 0.0194 + 0.6971 0.1050 1.3330 +Fermi-contact contribution to J (Hz): + -0.0912 0.0000 0.0000 + 0.0000 -0.0912 0.0000 + 0.0000 0.0000 -0.0912 +Spin-dipolar contribution to J (Hz): + 0.0049 -0.0190 0.0137 + 0.0475 0.0248 -0.0042 + -0.0352 -0.0177 0.0120 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0703 0.0359 -0.0489 + 0.0359 0.0425 0.0074 + -0.0489 0.0074 0.0279 + +Total spin-spin coupling tensor J (Hz): + -0.0754 0.0741 -0.0507 + 0.1321 -0.0411 -0.0104 + -0.0934 -0.0221 -0.0936 + + Diagonalized JT*J matrix: + + J[6,11](DSO) 0.122 -1.317 -1.220 iso= -0.805 + J[6,11](PSO) -0.078 1.268 1.246 iso= 0.812 + J[6,11](FC) -0.091 -0.091 -0.091 iso= -0.091 + J[6,11](SD) 0.040 0.006 -0.004 iso= 0.014 + J[6,11](SD/FC) 0.057 0.043 -0.099 iso= 0.000 + --------------- --------------- --------------- --------------- + J[6,11](Total) 0.050 -0.091 -0.169 iso= -0.070 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 8 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4579 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3698 -2.3059 2.6983 + 3.3548 -2.8044 1.6142 + -1.4655 0.4591 -2.1773 +Paramagnetic contribution to J (Hz): + -2.4569 2.6573 -2.6724 + -3.4434 1.8933 -1.3158 + 1.8151 -0.0709 1.4822 +Fermi-contact contribution to J (Hz): + 10.6382 0.0000 0.0000 + 0.0000 10.6382 0.0000 + 0.0000 0.0000 10.6382 +Spin-dipolar contribution to J (Hz): + 0.1793 -0.2832 0.2763 + 0.3641 -0.0325 -0.0115 + -0.2019 -0.1432 -0.0843 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3678 -0.1219 -0.0161 + -0.1219 0.1819 -0.0421 + -0.0161 -0.0421 0.1860 + +Total spin-spin coupling tensor J (Hz): + 11.3627 -0.0537 0.2860 + 0.1536 9.8765 0.2448 + 0.1315 0.2030 10.0447 + + Diagonalized JT*J matrix: + + J[7,8](DSO) -3.545 -1.541 3.473 iso= -0.537 + J[7,8](PSO) 2.388 1.060 -2.529 iso= 0.306 + J[7,8](FC) 10.638 10.638 10.638 iso= 10.638 + J[7,8](SD) 0.025 -0.149 0.186 iso= 0.021 + J[7,8](SD/FC) 0.211 0.158 -0.369 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,8](Total) 9.718 10.167 11.400 iso= 10.428 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6743 -0.5719 0.4369 + -2.1717 -0.9667 -1.7571 + 1.6137 -1.4308 -1.3714 +Paramagnetic contribution to J (Hz): + 2.6340 0.4442 -0.3233 + 2.0322 0.8776 1.6936 + -1.4914 1.3697 1.3045 +Fermi-contact contribution to J (Hz): + -0.8159 0.0000 0.0000 + 0.0000 -0.8159 0.0000 + 0.0000 0.0000 -0.8159 +Spin-dipolar contribution to J (Hz): + 0.0206 0.0856 -0.0580 + -0.0696 0.0119 -0.0249 + 0.0559 0.0066 0.0036 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0900 0.1704 -0.1646 + 0.1704 -0.1051 0.3211 + -0.1646 0.3211 0.0152 + +Total spin-spin coupling tensor J (Hz): + -0.7456 0.1283 -0.1089 + -0.0386 -0.9982 0.2327 + 0.0136 0.2666 -0.8639 + + Diagonalized JT*J matrix: + + J[7,9](DSO) -2.753 -2.957 0.697 iso= -1.671 + J[7,9](PSO) 2.616 2.887 -0.687 iso= 1.605 + J[7,9](FC) -0.816 -0.816 -0.816 iso= -0.816 + J[7,9](SD) -0.003 0.022 0.016 iso= 0.012 + J[7,9](SD/FC) 0.285 0.124 -0.408 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,9](Total) -0.671 -0.739 -1.197 iso= -0.869 + + + +----------------------------------------------------------- + NUCLEUS A = H 7 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6159 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6620 -0.7969 0.8143 + 1.0050 -0.7394 0.4132 + -0.5113 0.0461 -0.5941 +Paramagnetic contribution to J (Hz): + -0.5205 0.8130 -0.7857 + -1.0112 0.6837 -0.4160 + 0.5564 -0.0443 0.5443 +Fermi-contact contribution to J (Hz): + -0.1263 0.0000 0.0000 + 0.0000 -0.1263 0.0000 + 0.0000 0.0000 -0.1263 +Spin-dipolar contribution to J (Hz): + -0.0522 -0.0172 0.0014 + -0.0358 -0.0213 0.0108 + 0.0151 0.0145 -0.0046 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0685 0.0539 -0.0209 + 0.0539 -0.0298 0.0162 + -0.0209 0.0162 -0.0387 + +Total spin-spin coupling tensor J (Hz): + 0.0316 0.0529 0.0091 + 0.0119 -0.2330 0.0243 + 0.0394 0.0325 -0.2193 + + Diagonalized JT*J matrix: + + J[7,11](DSO) 0.684 -0.456 -0.899 iso= -0.224 + J[7,11](PSO) -0.535 0.398 0.845 iso= 0.236 + J[7,11](FC) -0.126 -0.126 -0.126 iso= -0.126 + J[7,11](SD) -0.049 0.003 -0.032 iso= -0.026 + J[7,11](SD/FC) 0.062 -0.023 -0.039 iso= 0.000 + --------------- --------------- --------------- --------------- + J[7,11](Total) 0.034 -0.203 -0.252 iso= -0.140 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6213 1.4556 -1.2456 + 1.2400 -0.2259 -3.0826 + -1.0872 -3.0397 -2.7476 +Paramagnetic contribution to J (Hz): + 5.2290 -1.5386 1.2810 + -1.3286 0.2983 2.8156 + 1.1267 2.7736 2.6850 +Fermi-contact contribution to J (Hz): + 12.8666 0.0000 0.0000 + 0.0000 12.8666 0.0000 + 0.0000 0.0000 12.8666 +Spin-dipolar contribution to J (Hz): + 0.0091 0.0095 -0.0104 + -0.0155 -0.0708 0.0675 + 0.0081 0.0727 -0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0546 0.3988 -0.3715 + 0.3988 -0.0813 0.4637 + -0.3715 0.4637 0.0267 + +Total spin-spin coupling tensor J (Hz): + 12.5379 0.3253 -0.3465 + 0.2947 12.7868 0.2642 + -0.3239 0.2704 12.8043 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -3.780 -0.055 -4.760 iso= -2.865 + J[8,9](PSO) 3.809 -0.090 4.494 iso= 2.737 + J[8,9](FC) 12.867 12.867 12.867 iso= 12.867 + J[8,9](SD) -0.054 -0.060 0.025 iso= -0.029 + J[8,9](SD/FC) -0.765 0.323 0.442 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 12.077 12.985 13.067 iso= 12.710 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8740 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9958 -1.8452 1.3197 + -1.0113 -0.8232 -1.6692 + 0.7069 -1.8395 -1.3168 +Paramagnetic contribution to J (Hz): + 2.9285 1.7571 -1.2442 + 0.8749 0.7492 1.6073 + -0.5957 1.7874 1.2573 +Fermi-contact contribution to J (Hz): + -1.0005 0.0000 0.0000 + 0.0000 -1.0005 0.0000 + 0.0000 0.0000 -1.0005 +Spin-dipolar contribution to J (Hz): + -0.0194 -0.0302 0.0183 + 0.0461 0.0022 0.0077 + -0.0377 -0.0079 -0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0017 0.1169 -0.1391 + 0.1169 -0.0459 0.2469 + -0.1391 0.2469 0.0476 + +Total spin-spin coupling tensor J (Hz): + -1.0888 -0.0014 -0.0453 + 0.0266 -1.1182 0.1927 + -0.0656 0.1869 -1.0144 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -2.813 -3.622 1.299 iso= -1.712 + J[8,10](PSO) 2.693 3.489 -1.247 iso= 1.645 + J[8,10](FC) -1.000 -1.000 -1.000 iso= -1.000 + J[8,10](SD) -0.000 -0.013 -0.006 iso= -0.006 + J[8,10](SD/FC) 0.257 0.062 -0.319 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) -0.864 -1.084 -1.274 iso= -1.074 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1605 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4807 -2.2338 1.5818 + 1.9507 2.5462 1.3019 + -1.4946 0.4507 3.1416 +Paramagnetic contribution to J (Hz): + -2.3953 2.2607 -1.2599 + -1.9049 -3.1617 -1.2771 + 1.8026 -0.4299 -3.6889 +Fermi-contact contribution to J (Hz): + -0.2623 0.0000 0.0000 + 0.0000 -0.2623 0.0000 + 0.0000 0.0000 -0.2623 +Spin-dipolar contribution to J (Hz): + -0.0556 0.1130 -0.0957 + -0.1393 -0.0927 0.0502 + 0.0883 0.1033 -0.0442 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.2265 0.0280 0.3439 + 0.0280 -0.6729 0.0933 + 0.3439 0.0933 -0.5535 + +Total spin-spin coupling tensor J (Hz): + 1.9940 0.1679 0.5701 + -0.0655 -1.6434 0.1683 + 0.7402 0.2175 -1.4072 + + Diagonalized JT*J matrix: + + J[8,11](DSO) 3.777 2.096 3.295 iso= 3.056 + J[8,11](PSO) -4.372 -2.510 -2.364 iso= -3.082 + J[8,11](FC) -0.262 -0.262 -0.262 iso= -0.262 + J[8,11](SD) 0.014 -0.139 -0.068 iso= -0.064 + J[8,11](SD/FC) -0.555 -0.492 1.047 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -1.398 -1.307 1.648 iso= -0.352 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6157 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6140 -1.0183 0.9661 + 0.7838 -0.7496 0.3751 + -0.3596 0.0091 -0.5359 +Paramagnetic contribution to J (Hz): + -0.4725 1.0341 -0.9372 + -0.7905 0.6939 -0.3779 + 0.4049 -0.0073 0.4861 +Fermi-contact contribution to J (Hz): + -0.1252 0.0000 0.0000 + 0.0000 -0.1252 0.0000 + 0.0000 0.0000 -0.1252 +Spin-dipolar contribution to J (Hz): + -0.0420 0.0284 -0.0300 + 0.0098 -0.0192 0.0184 + -0.0164 0.0222 -0.0164 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0453 -0.0522 0.0522 + -0.0522 -0.0347 -0.0018 + 0.0522 -0.0018 -0.0106 + +Total spin-spin coupling tensor J (Hz): + 0.0196 -0.0081 0.0511 + -0.0491 -0.2348 0.0138 + 0.0811 0.0222 -0.2019 + + Diagonalized JT*J matrix: + + J[8,12](DSO) 0.651 -0.456 -0.866 iso= -0.224 + J[8,12](PSO) -0.515 0.398 0.824 iso= 0.236 + J[8,12](FC) -0.125 -0.125 -0.125 iso= -0.125 + J[8,12](SD) -0.061 0.003 -0.020 iso= -0.026 + J[8,12](SD/FC) 0.086 -0.023 -0.063 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) 0.036 -0.202 -0.251 iso= -0.139 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9487 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5739 -1.1688 1.0105 + -0.7572 -1.0090 -0.3807 + 0.7078 -0.4643 -0.8322 +Paramagnetic contribution to J (Hz): + 0.6345 1.1321 -0.9612 + 0.7119 0.9874 0.3512 + -0.6522 0.4366 0.8147 +Fermi-contact contribution to J (Hz): + -0.0887 0.0000 0.0000 + 0.0000 -0.0887 0.0000 + 0.0000 0.0000 -0.0887 +Spin-dipolar contribution to J (Hz): + -0.0007 -0.0436 0.0308 + 0.0228 0.0237 -0.0084 + -0.0181 -0.0218 0.0185 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0872 -0.0414 0.0042 + -0.0414 0.0390 -0.0059 + 0.0042 -0.0059 0.0482 + +Total spin-spin coupling tensor J (Hz): + -0.1159 -0.1218 0.0843 + -0.0638 -0.0476 -0.0439 + 0.0417 -0.0555 -0.0394 + + Diagonalized JT*J matrix: + + J[8,13](DSO) 0.748 -1.317 -1.845 iso= -0.805 + J[8,13](PSO) -0.645 1.268 1.814 iso= 0.812 + J[8,13](FC) -0.089 -0.089 -0.089 iso= -0.089 + J[8,13](SD) 0.028 0.006 0.007 iso= 0.014 + J[8,13](SD/FC) 0.009 0.043 -0.052 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,13](Total) 0.051 -0.089 -0.165 iso= -0.068 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7661 2.9606 -1.2111 + -3.0857 -2.5390 0.5178 + 3.2362 1.7486 -1.6086 +Paramagnetic contribution to J (Hz): + -2.8390 -3.1344 1.6323 + 3.2443 1.6577 -0.2151 + -3.0596 -1.5136 0.9580 +Fermi-contact contribution to J (Hz): + 11.4963 0.0000 0.0000 + 0.0000 11.4963 0.0000 + 0.0000 0.0000 11.4963 +Spin-dipolar contribution to J (Hz): + 0.2834 0.2913 -0.1271 + -0.2299 0.0381 -0.1860 + 0.2591 -0.0802 -0.0406 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2118 -0.0029 -0.0579 + -0.0029 0.1228 -0.0351 + -0.0579 -0.0351 0.0892 + +Total spin-spin coupling tensor J (Hz): + 12.4951 0.1145 0.2361 + -0.0743 10.7759 0.0817 + 0.3778 0.1197 10.8942 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -3.354 -0.981 3.954 iso= -0.127 + J[9,10](PSO) 2.280 0.467 -2.971 iso= -0.074 + J[9,10](FC) 11.496 11.496 11.496 iso= 11.496 + J[9,10](SD) 0.136 -0.152 0.296 iso= 0.094 + J[9,10](SD/FC) 0.147 0.076 -0.223 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 10.706 10.907 12.553 iso= 11.388 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8744 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2664 1.4731 -0.9722 + 2.3072 -0.6714 -1.1057 + -1.5855 -1.2753 -2.1977 +Paramagnetic contribution to J (Hz): + 2.2517 -1.3218 0.8824 + -2.2041 0.6083 1.0845 + 1.5312 1.2639 2.0746 +Fermi-contact contribution to J (Hz): + -1.0056 0.0000 0.0000 + 0.0000 -1.0056 0.0000 + 0.0000 0.0000 -1.0056 +Spin-dipolar contribution to J (Hz): + -0.0229 -0.0468 0.0298 + 0.0297 0.0014 0.0049 + -0.0264 -0.0106 0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0716 -0.1992 0.0794 + -0.1992 -0.0605 0.1933 + 0.0794 0.1933 0.1321 + +Total spin-spin coupling tensor J (Hz): + -1.1147 -0.0947 0.0194 + -0.0664 -1.1277 0.1770 + -0.0013 0.1712 -0.9941 + + Diagonalized JT*J matrix: + + J[9,11](DSO) -2.813 -3.605 1.282 iso= -1.712 + J[9,11](PSO) 2.693 3.475 -1.233 iso= 1.645 + J[9,11](FC) -1.006 -1.006 -1.006 iso= -1.006 + J[9,11](SD) -0.000 -0.013 -0.006 iso= -0.006 + J[9,11](SD/FC) 0.258 0.059 -0.317 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) -0.868 -1.089 -1.279 iso= -1.079 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7528 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5683 1.3517 -0.6240 + -0.4726 -1.4273 0.0331 + 0.7173 0.4038 -1.4029 +Paramagnetic contribution to J (Hz): + -0.4373 -1.3018 0.6257 + 0.4968 1.4372 -0.0784 + -0.6966 -0.4438 1.3782 +Fermi-contact contribution to J (Hz): + 0.9335 0.0000 0.0000 + 0.0000 0.9335 0.0000 + 0.0000 0.0000 0.9335 +Spin-dipolar contribution to J (Hz): + -0.0448 0.1893 -0.1502 + -0.2057 -0.0340 -0.0102 + 0.1404 0.0701 -0.0143 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3490 -0.0122 -0.0788 + -0.0122 0.2112 -0.0971 + -0.0788 -0.0971 0.1378 + +Total spin-spin coupling tensor J (Hz): + 0.6707 0.2270 -0.2272 + -0.1936 1.1206 -0.1526 + 0.0823 -0.0671 1.0323 + + Diagonalized JT*J matrix: + + J[9,13](DSO) 0.636 -1.252 -1.647 iso= -0.754 + J[9,13](PSO) -0.499 1.193 1.684 iso= 0.793 + J[9,13](FC) 0.934 0.934 0.934 iso= 0.934 + J[9,13](SD) -0.046 0.009 -0.055 iso= -0.031 + J[9,13](SD/FC) -0.357 0.082 0.275 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 0.667 0.966 1.190 iso= 0.941 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1382 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0058 -0.3004 -0.0322 + -0.5152 -0.3073 -3.3811 + 0.1259 -3.3361 -2.2806 +Paramagnetic contribution to J (Hz): + 5.6671 0.4598 -0.0998 + 0.6691 0.3906 3.1553 + -0.2539 3.1116 2.1537 +Fermi-contact contribution to J (Hz): + 12.8428 0.0000 0.0000 + 0.0000 12.8428 0.0000 + 0.0000 0.0000 12.8428 +Spin-dipolar contribution to J (Hz): + 0.0056 -0.0065 0.0009 + -0.0316 -0.0708 0.0646 + 0.0193 0.0698 -0.0219 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1493 -0.5415 0.2789 + -0.5415 -0.1235 0.3051 + 0.2789 0.3051 0.2727 + +Total spin-spin coupling tensor J (Hz): + 12.3604 -0.3886 0.1478 + -0.4191 12.7318 0.1439 + 0.1702 0.1504 12.9667 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.745 -0.088 -4.761 iso= -2.865 + J[10,11](PSO) 3.777 -0.060 4.495 iso= 2.737 + J[10,11](FC) 12.843 12.843 12.843 iso= 12.843 + J[10,11](SD) -0.054 -0.058 0.026 iso= -0.029 + J[10,11](SD/FC) -0.768 0.328 0.441 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 12.052 12.964 13.043 iso= 12.686 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7838 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9773 2.5993 -1.7551 + 0.9998 -0.8218 -1.2179 + -0.5782 -0.8931 -2.2132 +Paramagnetic contribution to J (Hz): + 1.9996 -2.4422 1.6718 + -0.8544 0.7458 1.2028 + 0.5035 0.8804 2.0707 +Fermi-contact contribution to J (Hz): + -0.8196 0.0000 0.0000 + 0.0000 -0.8196 0.0000 + 0.0000 0.0000 -0.8196 +Spin-dipolar contribution to J (Hz): + 0.0181 0.0739 -0.0502 + -0.0817 0.0112 -0.0269 + 0.0644 0.0047 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0053 -0.2694 0.1391 + -0.2694 -0.1259 0.2470 + 0.1391 0.2470 0.1313 + +Total spin-spin coupling tensor J (Hz): + -0.7844 -0.0383 0.0056 + -0.2057 -1.0102 0.2050 + 0.1288 0.2389 -0.8240 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.753 -3.220 0.961 iso= -1.671 + J[10,12](PSO) 2.616 3.114 -0.914 iso= 1.605 + J[10,12](FC) -0.820 -0.820 -0.820 iso= -0.820 + J[10,12](SD) -0.003 0.024 0.015 iso= 0.012 + J[10,12](SD/FC) 0.285 0.160 -0.445 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) -0.674 -0.742 -1.202 iso= -0.873 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5630 3.5734 -2.3796 + -1.1460 0.6647 0.2582 + 1.0927 1.2162 0.6590 +Paramagnetic contribution to J (Hz): + -1.9444 -3.1789 2.2915 + 1.6317 -0.9581 -0.2217 + -1.2478 -1.1982 -1.0815 +Fermi-contact contribution to J (Hz): + -0.7417 0.0000 0.0000 + 0.0000 -0.7417 0.0000 + 0.0000 0.0000 -0.7417 +Spin-dipolar contribution to J (Hz): + 0.0118 -0.1077 0.0842 + 0.1133 -0.0048 0.0176 + -0.0785 -0.0272 -0.0071 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5976 0.4348 -0.1785 + 0.4348 -0.2932 0.2308 + -0.1785 0.2308 -0.3043 + +Total spin-spin coupling tensor J (Hz): + 0.4863 0.7216 -0.1824 + 1.0337 -1.3332 0.2849 + -0.4121 0.2216 -1.4755 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 3.133 1.332 -0.579 iso= 1.296 + J[10,13](PSO) -2.364 -1.710 0.090 iso= -1.328 + J[10,13](FC) -0.742 -0.742 -0.742 iso= -0.742 + J[10,13](SD) 0.010 -0.011 0.002 iso= -0.000 + J[10,13](SD/FC) 0.735 -0.099 -0.637 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.772 -1.230 -1.865 iso= -0.774 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4577 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1280 -3.4198 3.4620 + 2.2423 -2.8546 1.4220 + -0.7026 0.2734 -1.8833 +Paramagnetic contribution to J (Hz): + -2.2797 3.4746 -3.2327 + -2.6275 1.9297 -1.1736 + 1.2556 0.0642 1.2662 +Fermi-contact contribution to J (Hz): + 10.6357 0.0000 0.0000 + 0.0000 10.6357 0.0000 + 0.0000 0.0000 10.6357 +Spin-dipolar contribution to J (Hz): + 0.1697 -0.3246 0.3049 + 0.3242 -0.0339 -0.0186 + -0.1745 -0.1506 -0.0743 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3169 0.1047 -0.1771 + 0.1047 0.1934 -0.0039 + -0.1771 -0.0039 0.1236 + +Total spin-spin coupling tensor J (Hz): + 11.3368 -0.1651 0.3571 + 0.0437 9.8704 0.2259 + 0.2014 0.1832 10.0679 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -3.554 -1.540 3.484 iso= -0.537 + J[11,12](PSO) 2.395 1.059 -2.537 iso= 0.305 + J[11,12](FC) 10.636 10.636 10.636 iso= 10.636 + J[11,12](SD) 0.025 -0.149 0.186 iso= 0.020 + J[11,12](SD/FC) 0.215 0.158 -0.373 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 9.716 10.163 11.396 iso= 10.425 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.1565 -3.1718 2.7332 + -2.5237 -3.0804 -2.0198 + 2.2569 -2.1516 -3.0899 +Paramagnetic contribution to J (Hz): + 3.2603 2.9707 -2.5035 + 2.4233 2.4097 2.2729 + -2.1013 2.3842 2.6514 +Fermi-contact contribution to J (Hz): + 17.6441 0.0000 0.0000 + 0.0000 17.6441 0.0000 + 0.0000 0.0000 17.6441 +Spin-dipolar contribution to J (Hz): + 0.3406 0.1697 -0.0464 + 0.0755 0.1639 -0.1385 + 0.0229 -0.1194 0.0471 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2499 -0.3961 -0.0575 + -0.3961 0.6462 -0.2224 + -0.0575 -0.2224 0.6038 + +Total spin-spin coupling tensor J (Hz): + 16.8385 -0.4275 0.1258 + -0.4210 17.7836 -0.1077 + 0.1210 -0.1092 17.8565 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -5.218 -5.130 1.021 iso= -3.109 + J[11,13](PSO) 5.092 4.831 -1.601 iso= 2.774 + J[11,13](FC) 17.644 17.644 17.644 iso= 17.644 + J[11,13](SD) 0.405 -0.045 0.192 iso= 0.184 + J[11,13](SD/FC) -1.252 0.453 0.799 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 16.671 17.753 18.055 iso= 17.493 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -9.1811 -2.2485 1.1694 + 5.1928 1.6239 -5.1379 + -4.3047 -6.6478 -2.7757 +Paramagnetic contribution to J (Hz): + 9.0935 2.1201 -0.8438 + -4.2577 -0.3676 3.5008 + 3.8480 4.7950 2.8191 +Fermi-contact contribution to J (Hz): + 2.8820 0.0000 0.0000 + 0.0000 2.8820 0.0000 + 0.0000 0.0000 2.8820 +Spin-dipolar contribution to J (Hz): + 0.8223 -0.8629 0.8312 + 0.9798 0.3346 -0.1590 + -0.5244 -0.5319 0.1348 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9929 -0.4789 -0.7771 + -0.4789 0.2739 2.3530 + -0.7771 2.3530 1.7186 + +Total spin-spin coupling tensor J (Hz): + 1.6238 -1.4701 0.3797 + 1.4360 4.7469 0.5569 + -1.7582 -0.0317 4.7788 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -8.489 4.942 -6.786 iso= -3.444 + J[12,13](PSO) 8.559 -2.575 5.561 iso= 3.848 + J[12,13](FC) 2.882 2.882 2.882 iso= 2.882 + J[12,13](SD) 0.841 0.601 -0.150 iso= 0.431 + J[12,13](SD/FC) -2.091 -1.512 3.603 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 1.702 4.338 5.110 iso= 3.717 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 6 H 7 H 8 H 9 H 10 H 11 H + 6 H 0.000 3.737 17.506 -0.781 0.942 -0.070 + 7 H 3.737 0.000 10.428 -0.869 0.000 -0.140 + 8 H 17.506 10.428 0.000 12.710 -1.074 -0.352 + 9 H -0.781 -0.869 12.710 0.000 11.388 -1.079 + 10 H 0.942 0.000 -1.074 11.388 0.000 12.686 + 11 H -0.070 -0.140 -0.352 -1.079 12.686 0.000 + 12 H 0.000 0.000 -0.139 0.000 -0.873 10.425 + 13 H 0.000 0.000 -0.068 0.941 -0.774 17.493 + 12 H 13 H + 6 H 0.000 0.000 + 7 H 0.000 0.000 + 8 H -0.139 -0.068 + 9 H 0.000 0.941 + 10 H -0.873 -0.774 + 11 H 10.425 17.493 + 12 H 0.000 3.717 + 13 H 3.717 0.000 + +NMR spin-spin coupling calculation done in 1.4 sec + +Maximum memory used throughout the entire PROP-calculation: 85.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 61.122 sec (= 1.019 min) +Startup calculation ... 2.821 sec (= 0.047 min) 4.6 % +SCF iterations ... 21.732 sec (= 0.362 min) 35.6 % +Property integrals ... 2.594 sec (= 0.043 min) 4.2 % +SCF Response ... 31.768 sec (= 0.529 min) 52.0 % +Property calculations ... 2.208 sec (= 0.037 min) 3.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 1 seconds 728 msec