diff --git a/Butadien/p_{0,2}/orca.inp b/Butadien/p_{0,2}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,2}/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/p_{0,2}/orca.nmrspec b/Butadien/p_{0,2}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,2}/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_{0,2}/orca_nmr.out b/Butadien/p_{0,2}/orca_nmr.out new file mode 100644 index 0000000..45d8aa0 --- /dev/null +++ b/Butadien/p_{0,2}/orca_nmr.out @@ -0,0 +1,2829 @@ + + ***************** + * 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 11:24:34 2026 + * Host name: algochem-pc1 + * Process ID: 17480 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} + *********************************** + + + +*************************************** +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 -2.285980 0.353763 -0.195471 + C -1.688450 -1.026040 -0.286331 + C -0.165875 -0.994419 -0.478295 + C 0.494296 0.025829 0.458387 + C 2.001284 0.027558 0.444898 + C 2.806276 -0.714844 -0.335323 + C -0.050515 1.443806 0.165603 + C -1.546332 1.465471 -0.008244 + H -3.381900 0.441800 -0.290971 + H -1.948883 -1.601622 0.633331 + H -2.167820 -1.588275 -1.117447 + H 0.261853 -2.004529 -0.311355 + H 0.069295 -0.719647 -1.530399 + H 0.177477 -0.222214 1.500654 + H 2.466284 0.741720 1.150914 + H 2.413180 -1.441547 -1.063906 + H 3.901649 -0.623576 -0.271126 + H 0.246351 2.139381 0.981597 + H 0.442229 1.847665 -0.750394 + H -2.044418 2.449723 0.023198 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387 + 1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087 + 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 + 3 C 6.0000 0 12.011 0.934084 0.048810 0.866226 + 4 C 6.0000 0 12.011 3.781879 0.052077 0.840735 + 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 + 6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944 + 7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579 + 8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856 + 9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822 + 10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669 + 11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376 + 12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035 + 13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825 + 14 H 1.0000 0 1.008 4.660601 1.401648 2.174912 + 15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491 + 16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354 + 17 H 1.0000 0 1.008 0.465536 4.042844 1.854950 + 18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039 + 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506371122702 0.00000000 0.00000000 + C 2 1 0 1.534954297548 112.46649250 0.00000000 + C 3 2 1 1.534309258223 111.35539143 44.44974206 + C 4 3 2 1.507049360408 115.18570659 173.92783773 + C 5 4 3 1.344588285874 127.10131104 3.36610197 + C 4 3 2 1.546997178054 110.02478611 299.54430011 + C 1 2 3 1.348342608797 123.09318233 346.37372168 + H 1 2 3 1.103590236351 117.50090020 166.22749559 + H 2 1 3 1.115750052860 109.28216097 122.71574100 + H 2 1 3 1.112051076876 109.70587608 237.03393442 + H 3 2 1 1.109568572772 110.17027370 167.22043476 + H 3 2 1 1.112531980529 109.45307368 284.12240027 + H 4 3 2 1.117237713246 107.45046236 54.83269770 + H 5 4 3 1.106666595909 114.53152326 182.10556208 + H 6 5 4 1.101569291200 122.30286360 359.01220536 + H 6 5 4 1.101041830160 121.06477020 179.17447512 + H 7 4 3 1.112564699520 109.89378793 167.27427801 + H 7 4 3 1.115772936321 109.36682303 281.98348063 + H 8 1 2 1.103553470505 119.45438459 178.42574169 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846628877953 0.00000000 0.00000000 + C 2 1 0 2.900643250452 112.46649250 0.00000000 + C 3 2 1 2.899424302781 111.35539143 44.44974206 + C 4 3 2 2.847910561472 115.18570659 173.92783773 + C 5 4 3 2.540903623180 127.10131104 3.36610197 + C 4 3 2 2.923400996470 110.02478611 299.54430011 + C 1 2 3 2.547998265323 123.09318233 346.37372168 + H 1 2 3 2.085483310773 117.50090020 166.22749559 + H 2 1 3 2.108462033813 109.28216097 122.71574100 + H 2 1 3 2.101471982228 109.70587608 237.03393442 + H 3 2 1 2.096780729346 110.17027370 167.22043476 + H 3 2 1 2.102380758429 109.45307368 284.12240027 + H 4 3 2 2.111273304523 107.45046236 54.83269770 + H 5 4 3 2.091296787826 114.53152326 182.10556208 + H 6 5 4 2.081664277905 122.30286360 359.01220536 + H 6 5 4 2.080667520994 121.06477020 179.17447512 + H 7 4 3 2.102442588360 109.89378793 167.27427801 + H 7 4 3 2.108505277288 109.36682303 281.98348063 + H 8 1 2 2.085413833393 119.45438459 178.42574169 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 ... 20 +Number of basis functions ... 972 +Number of shells ... 292 +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 ... 4252 + # of shells in Aux-J ... 1004 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4252 + # of shells in Aux-JK ... 1004 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4252 + # of shells in Aux-C ... 1004 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 292 + => 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 ... 42778 +Shell pairs after pre-screening ... 35790 +Total number of primitive shell pairs ... 106558 +Primitive shell pairs kept ... 65791 + la=0 lb=0: 3628 shell pairs + la=1 lb=0: 8612 shell pairs + la=1 lb=1: 4956 shell pairs + la=2 lb=0: 4370 shell pairs + la=2 lb=1: 5000 shell pairs + la=2 lb=2: 1305 shell pairs + la=3 lb=0: 2120 shell pairs + la=3 lb=1: 2339 shell pairs + la=3 lb=2: 1215 shell pairs + la=3 lb=3: 298 shell pairs + la=4 lb=0: 637 shell pairs + la=4 lb=1: 730 shell pairs + la=4 lb=2: 375 shell pairs + la=4 lb=3: 173 shell pairs + la=4 lb=4: 32 shell pairs + +Checking whether 4 symmetric matrices of dimension 972 fit in memory +:Max Core in MB = 4096.00 + MB in use = 52.90 + MB left = 4043.10 + MB needed = 14.43 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.285e-06 +Time for diagonalization ... 0.152 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.059 sec +Total time needed ... 0.235 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 ... 90421 +Total number of batches ... 1423 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4521 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 92.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 4252 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 60 + Basis Dimension Dim .... 972 + Nuclear Repulsion ENuc .... 360.0933680557 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 59.992342911 + EX = -44.388791228 + EC = -1.955030188 + EX+EC = -46.343821417 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.6 sec +Maximum memory used throughout the entire GUESS-calculation: 89.0 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 *** + 1 -311.9994899988307679 0.00e+00 1.18e-03 2.08e-02 1.53e-01 0.700 4.4 + 2 -312.1084775283001136 -1.09e-01 8.77e-04 1.76e-02 7.49e-02 0.700 4.4 + ***Turning on AO-DIIS*** + 3 -312.1484878419387314 -4.00e-02 4.67e-04 9.12e-03 2.50e-02 0.700 4.4 + 4 -312.1717815084833774 -2.33e-02 1.01e-03 2.91e-02 1.47e-02 0.000 4.1 + 5 -312.2239102965348820 -5.21e-02 1.26e-04 2.17e-03 5.84e-03 0.000 3.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -312.2243499292391107 -4.40e-04 5.11e-05 8.54e-04 1.08e-03 4.5 + *** Restarting incremental Fock matrix formation *** + 7 -312.2243773903421697 -2.75e-05 5.24e-05 7.83e-04 2.65e-04 4.1 + 8 -312.2243777976472074 -4.07e-07 1.82e-05 3.17e-04 6.40e-04 3.3 + 9 -312.2243806616490929 -2.86e-06 1.70e-05 2.56e-04 3.11e-04 3.3 + 10 -312.2243808903496074 -2.29e-07 3.83e-06 1.25e-04 9.79e-05 3.1 + 11 -312.2243815581784929 -6.68e-07 4.63e-06 6.83e-05 3.59e-05 3.2 + 12 -312.2243815623231740 -4.14e-09 1.24e-06 4.32e-05 6.45e-05 3.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.22438145846729 Eh -8496.05735 eV + +Components: +Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV +Electronic Energy : -672.31774951419050 Eh -18294.69605 eV +One Electron Energy: -1132.61899454862260 Eh -30820.12971 eV +Two Electron Energy: 460.30124503443210 Eh 12525.43366 eV + +Virial components: +Potential Energy : -622.63986461653155 Eh -16942.89208 eV +Kinetic Energy : 310.41548315806426 Eh 8446.83473 eV +Virial Ratio : 2.00582734560145 + +DFT components: +N(Alpha) : 30.000025096660 electrons +N(Beta) : 30.000025096660 electrons +N(Total) : 60.000050193320 electrons +E(X) : -45.979718012913 Eh +E(C) : -1.953964307577 Eh +E(XC) : -47.933682320490 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.1447e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3184e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2401e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0826e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4511e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3731e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.999605 -272.1031 + 1 2.0000 -9.994829 -271.9731 + 2 2.0000 -9.993582 -271.9392 + 3 2.0000 -9.992751 -271.9166 + 4 2.0000 -9.988832 -271.8099 + 5 2.0000 -9.985893 -271.7300 + 6 2.0000 -9.985247 -271.7124 + 7 2.0000 -9.983277 -271.6588 + 8 2.0000 -0.780678 -21.2433 + 9 2.0000 -0.721263 -19.6266 + 10 2.0000 -0.686442 -18.6790 + 11 2.0000 -0.662261 -18.0210 + 12 2.0000 -0.571034 -15.5386 + 13 2.0000 -0.567987 -15.4557 + 14 2.0000 -0.497146 -13.5280 + 15 2.0000 -0.469639 -12.7795 + 16 2.0000 -0.446305 -12.1446 + 17 2.0000 -0.420591 -11.4449 + 18 2.0000 -0.398615 -10.8469 + 19 2.0000 -0.381180 -10.3724 + 20 2.0000 -0.374892 -10.2013 + 21 2.0000 -0.352730 -9.5983 + 22 2.0000 -0.347444 -9.4544 + 23 2.0000 -0.341870 -9.3028 + 24 2.0000 -0.319741 -8.7006 + 25 2.0000 -0.296314 -8.0631 + 26 2.0000 -0.279350 -7.6015 + 27 2.0000 -0.276106 -7.5132 + 28 2.0000 -0.229329 -6.2404 + 29 2.0000 -0.215102 -5.8532 + 30 0.0000 -0.022950 -0.6245 + 31 0.0000 -0.016698 -0.4544 + 32 0.0000 -0.003555 -0.0967 + 33 0.0000 0.007113 0.1936 + 34 0.0000 0.012709 0.3458 + 35 0.0000 0.015202 0.4137 + 36 0.0000 0.032848 0.8938 + 37 0.0000 0.036056 0.9811 + 38 0.0000 0.044918 1.2223 + 39 0.0000 0.046471 1.2645 + 40 0.0000 0.058325 1.5871 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.177493 + 1 C : -0.197472 + 2 C : -0.265087 + 3 C : -0.137519 + 4 C : -0.104498 + 5 C : -0.265114 + 6 C : -0.114421 + 7 C : -0.176735 + 8 H : 0.114039 + 9 H : 0.121369 + 10 H : 0.115288 + 11 H : 0.132521 + 12 H : 0.149927 + 13 H : 0.136282 + 14 H : 0.095763 + 15 H : 0.094610 + 16 H : 0.122572 + 17 H : 0.115727 + 18 H : 0.129310 + 19 H : 0.110932 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.250836 s : 3.250836 + pz : 0.968886 p : 2.833449 + px : 0.976914 + py : 0.887649 + dz2 : 0.005806 d : 0.084346 + dxz : 0.006408 + dyz : 0.026572 + dx2y2 : 0.034409 + dxy : 0.011151 + f0 : 0.000984 f : 0.008282 + f+1 : 0.000865 + f-1 : 0.000758 + f+2 : 0.000603 + f-2 : 0.000899 + f+3 : 0.001517 + f-3 : 0.002656 + g0 : 0.000027 g : 0.000581 + g+1 : 0.000022 + g-1 : 0.000056 + g+2 : 0.000030 + g-2 : 0.000053 + g+3 : 0.000085 + g-3 : 0.000013 + g+4 : 0.000160 + g-4 : 0.000135 + + 1 C s : 3.286310 s : 3.286310 + pz : 1.007775 p : 2.803370 + px : 0.875737 + py : 0.919858 + dz2 : 0.014596 d : 0.100302 + dxz : 0.019988 + dyz : 0.027520 + dx2y2 : 0.012022 + dxy : 0.026175 + f0 : 0.000709 f : 0.007026 + f+1 : 0.000783 + f-1 : 0.000740 + f+2 : 0.001077 + f-2 : 0.000728 + f+3 : 0.001134 + f-3 : 0.001854 + g0 : 0.000040 g : 0.000465 + g+1 : 0.000034 + g-1 : 0.000063 + g+2 : 0.000053 + g-2 : 0.000046 + g+3 : 0.000056 + g-3 : 0.000010 + g+4 : 0.000079 + g-4 : 0.000083 + + 2 C s : 3.315890 s : 3.315890 + pz : 1.035815 p : 2.837029 + px : 0.835905 + py : 0.965309 + dz2 : 0.032679 d : 0.104365 + dxz : 0.019129 + dyz : 0.009194 + dx2y2 : 0.017139 + dxy : 0.026223 + f0 : 0.000977 f : 0.007348 + f+1 : 0.000814 + f-1 : 0.000946 + f+2 : 0.001240 + f-2 : 0.000877 + f+3 : 0.000949 + f-3 : 0.001545 + g0 : 0.000049 g : 0.000455 + g+1 : 0.000052 + g-1 : 0.000064 + g+2 : 0.000045 + g-2 : 0.000032 + g+3 : 0.000049 + g-3 : 0.000026 + g+4 : 0.000052 + g-4 : 0.000085 + + 3 C s : 3.413293 s : 3.413293 + pz : 0.992131 p : 2.595483 + px : 0.783816 + py : 0.819535 + dz2 : 0.036178 d : 0.119083 + dxz : 0.024415 + dyz : 0.017813 + dx2y2 : 0.020011 + dxy : 0.020667 + f0 : 0.001207 f : 0.009130 + f+1 : 0.000947 + f-1 : 0.001075 + f+2 : 0.001491 + f-2 : 0.000903 + f+3 : 0.001283 + f-3 : 0.002226 + g0 : 0.000049 g : 0.000530 + g+1 : 0.000063 + g-1 : 0.000063 + g+2 : 0.000051 + g-2 : 0.000040 + g+3 : 0.000063 + g-3 : 0.000032 + g+4 : 0.000085 + g-4 : 0.000084 + + 4 C s : 3.232300 s : 3.232300 + pz : 0.951930 p : 2.790857 + px : 0.888001 + py : 0.950927 + dz2 : 0.010375 d : 0.072436 + dxz : 0.025414 + dyz : 0.009879 + dx2y2 : 0.006136 + dxy : 0.020634 + f0 : 0.000951 f : 0.008327 + f+1 : 0.000912 + f-1 : 0.000859 + f+2 : 0.001716 + f-2 : 0.001148 + f+3 : 0.000973 + f-3 : 0.001768 + g0 : 0.000041 g : 0.000577 + g+1 : 0.000063 + g-1 : 0.000030 + g+2 : 0.000039 + g-2 : 0.000099 + g+3 : 0.000109 + g-3 : 0.000056 + g+4 : 0.000073 + g-4 : 0.000067 + + 5 C s : 3.246414 s : 3.246414 + pz : 0.976142 p : 2.954478 + px : 1.003932 + py : 0.974404 + dz2 : 0.011457 d : 0.058176 + dxz : 0.008924 + dyz : 0.009685 + dx2y2 : 0.018824 + dxy : 0.009287 + f0 : 0.000590 f : 0.005576 + f+1 : 0.000759 + f-1 : 0.000798 + f+2 : 0.000954 + f-2 : 0.001068 + f+3 : 0.000711 + f-3 : 0.000697 + g0 : 0.000037 g : 0.000470 + g+1 : 0.000041 + g-1 : 0.000029 + g+2 : 0.000033 + g-2 : 0.000090 + g+3 : 0.000087 + g-3 : 0.000057 + g+4 : 0.000059 + g-4 : 0.000036 + + 6 C s : 3.232679 s : 3.232679 + pz : 1.016915 p : 2.769570 + px : 0.860368 + py : 0.892286 + dz2 : 0.015207 d : 0.104539 + dxz : 0.024937 + dyz : 0.026749 + dx2y2 : 0.014808 + dxy : 0.022838 + f0 : 0.000672 f : 0.007176 + f+1 : 0.000873 + f-1 : 0.000782 + f+2 : 0.001077 + f-2 : 0.000762 + f+3 : 0.001116 + f-3 : 0.001893 + g0 : 0.000041 g : 0.000458 + g+1 : 0.000046 + g-1 : 0.000043 + g+2 : 0.000060 + g-2 : 0.000042 + g+3 : 0.000055 + g-3 : 0.000020 + g+4 : 0.000076 + g-4 : 0.000074 + + 7 C s : 3.260861 s : 3.260861 + pz : 0.972919 p : 2.821685 + px : 0.901047 + py : 0.947719 + dz2 : 0.006388 d : 0.085264 + dxz : 0.020802 + dyz : 0.012528 + dx2y2 : 0.014616 + dxy : 0.030929 + f0 : 0.000963 f : 0.008344 + f+1 : 0.000759 + f-1 : 0.000922 + f+2 : 0.000837 + f-2 : 0.000674 + f+3 : 0.001528 + f-3 : 0.002661 + g0 : 0.000028 g : 0.000581 + g+1 : 0.000038 + g-1 : 0.000038 + g+2 : 0.000031 + g-2 : 0.000052 + g+3 : 0.000088 + g-3 : 0.000011 + g+4 : 0.000134 + g-4 : 0.000161 + + 8 H s : 0.838469 s : 0.838469 + pz : 0.017725 p : 0.042583 + px : 0.015329 + py : 0.009530 + dz2 : 0.000603 d : 0.004829 + dxz : 0.001285 + dyz : 0.000051 + dx2y2 : 0.001276 + dxy : 0.001614 + f0 : 0.000002 f : 0.000080 + f+1 : 0.000030 + f-1 : -0.000000 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000048 + f-3 : -0.000002 + + 9 H s : 0.831297 s : 0.831297 + pz : 0.010409 p : 0.041732 + px : 0.014391 + py : 0.016932 + dz2 : 0.001473 d : 0.005517 + dxz : 0.001258 + dyz : 0.001305 + dx2y2 : 0.000886 + dxy : 0.000595 + f0 : 0.000005 f : 0.000085 + f+1 : 0.000009 + f-1 : 0.000044 + f+2 : 0.000011 + f-2 : 0.000012 + f+3 : 0.000002 + f-3 : 0.000002 + + 10 H s : 0.838312 s : 0.838312 + pz : 0.011296 p : 0.040622 + px : 0.013832 + py : 0.015494 + dz2 : 0.001542 d : 0.005692 + dxz : 0.001034 + dyz : 0.001229 + dx2y2 : 0.001163 + dxy : 0.000724 + f0 : 0.000003 f : 0.000087 + f+1 : 0.000017 + f-1 : 0.000025 + f+2 : 0.000002 + f-2 : 0.000032 + f+3 : 0.000004 + f-3 : 0.000003 + + 11 H s : 0.824701 s : 0.824701 + pz : 0.012045 p : 0.037191 + px : 0.014334 + py : 0.010812 + dz2 : 0.000639 d : 0.005502 + dxz : 0.000268 + dyz : 0.001346 + dx2y2 : 0.001731 + dxy : 0.001519 + f0 : 0.000004 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000022 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000042 + f-3 : 0.000007 + + 12 H s : 0.802267 s : 0.802267 + pz : 0.014907 p : 0.042425 + px : 0.014671 + py : 0.012847 + dz2 : 0.001684 d : 0.005300 + dxz : 0.001579 + dyz : 0.001344 + dx2y2 : 0.000496 + dxy : 0.000197 + f0 : 0.000038 f : 0.000081 + f+1 : 0.000016 + f-1 : 0.000023 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.808220 s : 0.808220 + pz : 0.018277 p : 0.049064 + px : 0.014947 + py : 0.015840 + dz2 : 0.001965 d : 0.006354 + dxz : 0.001538 + dyz : 0.001860 + dx2y2 : 0.000732 + dxy : 0.000260 + f0 : 0.000031 f : 0.000080 + f+1 : 0.000025 + f-1 : 0.000018 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000001 + + 14 H s : 0.855563 s : 0.855563 + pz : 0.015519 p : 0.043639 + px : 0.011944 + py : 0.016176 + dz2 : 0.001048 d : 0.004955 + dxz : 0.000942 + dyz : 0.001141 + dx2y2 : 0.000878 + dxy : 0.000947 + f0 : 0.000009 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000013 + f+2 : 0.000004 + f-2 : 0.000038 + f+3 : 0.000011 + f-3 : -0.000001 + + 15 H s : 0.854137 s : 0.854137 + pz : 0.016447 p : 0.046523 + px : 0.013317 + py : 0.016759 + dz2 : 0.001060 d : 0.004642 + dxz : 0.000756 + dyz : 0.001239 + dx2y2 : 0.000840 + dxy : 0.000748 + f0 : 0.000007 f : 0.000087 + f+1 : 0.000006 + f-1 : 0.000021 + f+2 : 0.000013 + f-2 : 0.000032 + f+3 : 0.000010 + f-3 : -0.000001 + + 16 H s : 0.830435 s : 0.830435 + pz : 0.014405 p : 0.042528 + px : 0.013659 + py : 0.014464 + dz2 : 0.000390 d : 0.004379 + dxz : 0.001381 + dyz : 0.000063 + dx2y2 : 0.001178 + dxy : 0.001367 + f0 : -0.000000 f : 0.000085 + f+1 : 0.000031 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : -0.000000 + f+3 : 0.000050 + f-3 : 0.000002 + + 17 H s : 0.837404 s : 0.837404 + pz : 0.011296 p : 0.041148 + px : 0.014838 + py : 0.015014 + dz2 : 0.001487 d : 0.005636 + dxz : 0.001041 + dyz : 0.001191 + dx2y2 : 0.001119 + dxy : 0.000798 + f0 : 0.000004 f : 0.000086 + f+1 : 0.000006 + f-1 : 0.000033 + f+2 : 0.000017 + f-2 : 0.000018 + f+3 : 0.000005 + f-3 : 0.000003 + + 18 H s : 0.820374 s : 0.820374 + pz : 0.012188 p : 0.044613 + px : 0.015250 + py : 0.017174 + dz2 : 0.001495 d : 0.005618 + dxz : 0.001150 + dyz : 0.001455 + dx2y2 : 0.000939 + dxy : 0.000579 + f0 : 0.000004 f : 0.000085 + f+1 : 0.000031 + f-1 : 0.000022 + f+2 : 0.000003 + f-2 : 0.000021 + f+3 : 0.000001 + f-3 : 0.000002 + + 19 H s : 0.841200 s : 0.841200 + pz : 0.017715 p : 0.042957 + px : 0.011343 + py : 0.013899 + dz2 : 0.000591 d : 0.004831 + dxz : 0.000216 + dyz : 0.001112 + dx2y2 : 0.001319 + dxy : 0.001593 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000007 + f-1 : 0.000026 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : 0.000053 + f-3 : -0.000006 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.085979 + 1 C : 0.095682 + 2 C : 0.113044 + 3 C : -0.055242 + 4 C : 0.076700 + 5 C : 0.222319 + 6 C : 0.100787 + 7 C : 0.088266 + 8 H : -0.077485 + 9 H : -0.048626 + 10 H : -0.050332 + 11 H : -0.046870 + 12 H : -0.039729 + 13 H : -0.031998 + 14 H : -0.069935 + 15 H : -0.098888 + 16 H : -0.097997 + 17 H : -0.045485 + 18 H : -0.042619 + 19 H : -0.077570 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.557636 s : 2.557636 + pz : 0.787500 p : 2.753837 + px : 0.984120 + py : 0.982216 + dz2 : 0.043857 d : 0.546642 + dxz : 0.022457 + dyz : 0.118045 + dx2y2 : 0.220895 + dxy : 0.141388 + f0 : 0.002970 f : 0.053021 + f+1 : 0.004050 + f-1 : 0.004487 + f+2 : 0.003821 + f-2 : 0.008032 + f+3 : 0.011404 + f-3 : 0.018256 + g0 : 0.000181 g : 0.002886 + g+1 : 0.000190 + g-1 : 0.000434 + g+2 : 0.000390 + g-2 : 0.000370 + g+3 : 0.000165 + g-3 : 0.000096 + g+4 : 0.000680 + g-4 : 0.000380 + + 1 C s : 2.494672 s : 2.494672 + pz : 0.946237 p : 2.763859 + px : 0.896058 + py : 0.921565 + dz2 : 0.076755 d : 0.583437 + dxz : 0.103634 + dyz : 0.132058 + dx2y2 : 0.129242 + dxy : 0.141747 + f0 : 0.005033 f : 0.060511 + f+1 : 0.007489 + f-1 : 0.008963 + f+2 : 0.007976 + f-2 : 0.008048 + f+3 : 0.009089 + f-3 : 0.013913 + g0 : 0.000114 g : 0.001839 + g+1 : 0.000159 + g-1 : 0.000167 + g+2 : 0.000152 + g-2 : 0.000275 + g+3 : 0.000288 + g-3 : 0.000053 + g+4 : 0.000322 + g-4 : 0.000309 + + 2 C s : 2.486458 s : 2.486458 + pz : 0.927329 p : 2.755259 + px : 0.897184 + py : 0.930746 + dz2 : 0.150765 d : 0.583593 + dxz : 0.105377 + dyz : 0.066433 + dx2y2 : 0.136150 + dxy : 0.124867 + f0 : 0.008594 f : 0.059861 + f+1 : 0.007328 + f-1 : 0.008108 + f+2 : 0.009260 + f-2 : 0.007217 + f+3 : 0.009361 + f-3 : 0.009993 + g0 : 0.000134 g : 0.001785 + g+1 : 0.000250 + g-1 : 0.000192 + g+2 : 0.000139 + g-2 : 0.000183 + g+3 : 0.000198 + g-3 : 0.000203 + g+4 : 0.000103 + g-4 : 0.000383 + + 3 C s : 2.496245 s : 2.496245 + pz : 0.931841 p : 2.755214 + px : 0.926304 + py : 0.897070 + dz2 : 0.159092 d : 0.727967 + dxz : 0.113357 + dyz : 0.122285 + dx2y2 : 0.184178 + dxy : 0.149055 + f0 : 0.010052 f : 0.073479 + f+1 : 0.008789 + f-1 : 0.008749 + f+2 : 0.011122 + f-2 : 0.008426 + f+3 : 0.010524 + f-3 : 0.015816 + g0 : 0.000139 g : 0.002336 + g+1 : 0.000337 + g-1 : 0.000266 + g+2 : 0.000148 + g-2 : 0.000231 + g+3 : 0.000276 + g-3 : 0.000245 + g+4 : 0.000349 + g-4 : 0.000345 + + 4 C s : 2.560847 s : 2.560847 + pz : 0.893389 p : 2.748282 + px : 0.966913 + py : 0.887980 + dz2 : 0.073630 d : 0.559001 + dxz : 0.141496 + dyz : 0.077013 + dx2y2 : 0.132061 + dxy : 0.134800 + f0 : 0.005879 f : 0.052289 + f+1 : 0.006615 + f-1 : 0.004122 + f+2 : 0.010033 + f-2 : 0.007135 + f+3 : 0.007498 + f-3 : 0.011007 + g0 : 0.000307 g : 0.002881 + g+1 : 0.000290 + g-1 : 0.000238 + g+2 : 0.000169 + g-2 : 0.000435 + g+3 : 0.000534 + g-3 : 0.000238 + g+4 : 0.000292 + g-4 : 0.000378 + + 5 C s : 2.568773 s : 2.568773 + pz : 0.904237 p : 2.800530 + px : 0.998104 + py : 0.898189 + dz2 : 0.059655 d : 0.368296 + dxz : 0.060269 + dyz : 0.077919 + dx2y2 : 0.113138 + dxy : 0.057317 + f0 : 0.002801 f : 0.037708 + f+1 : 0.006504 + f-1 : 0.004014 + f+2 : 0.006110 + f-2 : 0.006775 + f+3 : 0.006871 + f-3 : 0.004633 + g0 : 0.000302 g : 0.002375 + g+1 : 0.000147 + g-1 : 0.000253 + g+2 : 0.000188 + g-2 : 0.000388 + g+3 : 0.000381 + g-3 : 0.000289 + g+4 : 0.000270 + g-4 : 0.000156 + + 6 C s : 2.492527 s : 2.492527 + pz : 0.944695 p : 2.761475 + px : 0.919430 + py : 0.897350 + dz2 : 0.078248 d : 0.583042 + dxz : 0.107742 + dyz : 0.130701 + dx2y2 : 0.139200 + dxy : 0.127151 + f0 : 0.004903 f : 0.060329 + f+1 : 0.008218 + f-1 : 0.008611 + f+2 : 0.008312 + f-2 : 0.007669 + f+3 : 0.009222 + f-3 : 0.013394 + g0 : 0.000151 g : 0.001839 + g+1 : 0.000193 + g-1 : 0.000088 + g+2 : 0.000160 + g-2 : 0.000276 + g+3 : 0.000266 + g-3 : 0.000088 + g+4 : 0.000293 + g-4 : 0.000323 + + 7 C s : 2.557156 s : 2.557156 + pz : 0.789769 p : 2.753722 + px : 0.950332 + py : 1.013621 + dz2 : 0.044924 d : 0.544989 + dxz : 0.096772 + dyz : 0.042693 + dx2y2 : 0.180312 + dxy : 0.180289 + f0 : 0.002827 f : 0.052977 + f+1 : 0.004146 + f-1 : 0.004608 + f+2 : 0.006512 + f-2 : 0.005354 + f+3 : 0.011445 + f-3 : 0.018085 + g0 : 0.000192 g : 0.002889 + g+1 : 0.000299 + g-1 : 0.000304 + g+2 : 0.000358 + g-2 : 0.000410 + g+3 : 0.000181 + g-3 : 0.000086 + g+4 : 0.000378 + g-4 : 0.000682 + + 8 H s : 0.778342 s : 0.778342 + pz : 0.065348 p : 0.234430 + px : 0.117541 + py : 0.051542 + dz2 : 0.005767 d : 0.063029 + dxz : 0.018795 + dyz : 0.000233 + dx2y2 : 0.016875 + dxy : 0.021358 + f0 : 0.000187 f : 0.001685 + f+1 : 0.000211 + f-1 : 0.000036 + f+2 : 0.000333 + f-2 : 0.000016 + f+3 : 0.000355 + f-3 : 0.000548 + + 9 H s : 0.745714 s : 0.745714 + pz : 0.101559 p : 0.236103 + px : 0.058469 + py : 0.076075 + dz2 : 0.020439 d : 0.065146 + dxz : 0.014621 + dyz : 0.016078 + dx2y2 : 0.007996 + dxy : 0.006012 + f0 : 0.000447 f : 0.001663 + f+1 : 0.000201 + f-1 : 0.000317 + f+2 : 0.000308 + f-2 : 0.000275 + f+3 : 0.000036 + f-3 : 0.000080 + + 10 H s : 0.749404 s : 0.749404 + pz : 0.093602 p : 0.233743 + px : 0.066285 + py : 0.073856 + dz2 : 0.019792 d : 0.065498 + dxz : 0.012680 + dyz : 0.014224 + dx2y2 : 0.010962 + dxy : 0.007840 + f0 : 0.000375 f : 0.001687 + f+1 : 0.000209 + f-1 : 0.000246 + f+2 : 0.000353 + f-2 : 0.000292 + f+3 : 0.000079 + f-3 : 0.000132 + + 11 H s : 0.746769 s : 0.746769 + pz : 0.062433 p : 0.232774 + px : 0.066432 + py : 0.103909 + dz2 : 0.006967 d : 0.065627 + dxz : 0.002803 + dyz : 0.018800 + dx2y2 : 0.019338 + dxy : 0.017719 + f0 : 0.000171 f : 0.001700 + f+1 : 0.000074 + f-1 : 0.000254 + f+2 : 0.000206 + f-2 : 0.000145 + f+3 : 0.000334 + f-3 : 0.000516 + + 12 H s : 0.740610 s : 0.740610 + pz : 0.110739 p : 0.231610 + px : 0.057882 + py : 0.062989 + dz2 : 0.021740 d : 0.065815 + dxz : 0.019066 + dyz : 0.019610 + dx2y2 : 0.003605 + dxy : 0.001794 + f0 : 0.000563 f : 0.001694 + f+1 : 0.000417 + f-1 : 0.000422 + f+2 : 0.000178 + f-2 : 0.000098 + f+3 : 0.000005 + f-3 : 0.000011 + + 13 H s : 0.729426 s : 0.729426 + pz : 0.111306 p : 0.232860 + px : 0.062407 + py : 0.059147 + dz2 : 0.022310 d : 0.067977 + dxz : 0.018617 + dyz : 0.020174 + dx2y2 : 0.004833 + dxy : 0.002043 + f0 : 0.000553 f : 0.001736 + f+1 : 0.000384 + f-1 : 0.000440 + f+2 : 0.000216 + f-2 : 0.000119 + f+3 : 0.000012 + f-3 : 0.000012 + + 14 H s : 0.771883 s : 0.771883 + pz : 0.084161 p : 0.233145 + px : 0.062693 + py : 0.086291 + dz2 : 0.014546 d : 0.063241 + dxz : 0.010732 + dyz : 0.014525 + dx2y2 : 0.012318 + dxy : 0.011120 + f0 : 0.000196 f : 0.001666 + f+1 : 0.000143 + f-1 : 0.000331 + f+2 : 0.000331 + f-2 : 0.000322 + f+3 : 0.000137 + f-3 : 0.000205 + + 15 H s : 0.783849 s : 0.783849 + pz : 0.089505 p : 0.251156 + px : 0.072225 + py : 0.089426 + dz2 : 0.015438 d : 0.062253 + dxz : 0.010180 + dyz : 0.014725 + dx2y2 : 0.011764 + dxy : 0.010146 + f0 : 0.000216 f : 0.001630 + f+1 : 0.000118 + f-1 : 0.000366 + f+2 : 0.000336 + f-2 : 0.000295 + f+3 : 0.000118 + f-3 : 0.000181 + + 16 H s : 0.791827 s : 0.791827 + pz : 0.062361 p : 0.242679 + px : 0.117254 + py : 0.063063 + dz2 : 0.005346 d : 0.061855 + dxz : 0.020061 + dyz : 0.000386 + dx2y2 : 0.016033 + dxy : 0.020030 + f0 : 0.000205 f : 0.001636 + f+1 : 0.000200 + f-1 : 0.000034 + f+2 : 0.000333 + f-2 : 0.000021 + f+3 : 0.000337 + f-3 : 0.000506 + + 17 H s : 0.746149 s : 0.746149 + pz : 0.092498 p : 0.232218 + px : 0.061984 + py : 0.077736 + dz2 : 0.019221 d : 0.065433 + dxz : 0.011857 + dyz : 0.014798 + dx2y2 : 0.010724 + dxy : 0.008832 + f0 : 0.000346 f : 0.001686 + f+1 : 0.000120 + f-1 : 0.000344 + f+2 : 0.000331 + f-2 : 0.000316 + f+3 : 0.000079 + f-3 : 0.000149 + + 18 H s : 0.740384 s : 0.740384 + pz : 0.100632 p : 0.235099 + px : 0.071328 + py : 0.063140 + dz2 : 0.020232 d : 0.065468 + dxz : 0.014545 + dyz : 0.016387 + dx2y2 : 0.008463 + dxy : 0.005842 + f0 : 0.000425 f : 0.001668 + f+1 : 0.000269 + f-1 : 0.000270 + f+2 : 0.000328 + f-2 : 0.000258 + f+3 : 0.000052 + f-3 : 0.000065 + + 19 H s : 0.777929 s : 0.777929 + pz : 0.065167 p : 0.234835 + px : 0.065566 + py : 0.104102 + dz2 : 0.005597 d : 0.063120 + dxz : 0.003268 + dyz : 0.015820 + dx2y2 : 0.020057 + dxy : 0.018378 + f0 : 0.000196 f : 0.001686 + f+1 : 0.000071 + f-1 : 0.000164 + f+2 : 0.000150 + f-2 : 0.000195 + f+3 : 0.000360 + f-3 : 0.000550 + + + + ***************************** + * 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 6.1775 6.0000 -0.1775 3.8523 3.8523 -0.0000 + 1 C 6.1975 6.0000 -0.1975 3.7935 3.7935 0.0000 + 2 C 6.2651 6.0000 -0.2651 3.6819 3.6819 0.0000 + 3 C 6.1375 6.0000 -0.1375 3.5303 3.5303 -0.0000 + 4 C 6.1045 6.0000 -0.1045 3.7401 3.7401 -0.0000 + 5 C 6.2651 6.0000 -0.2651 3.9020 3.9020 0.0000 + 6 C 6.1144 6.0000 -0.1144 3.7060 3.7060 0.0000 + 7 C 6.1767 6.0000 -0.1767 3.8435 3.8435 -0.0000 + 8 H 0.8860 1.0000 0.1140 1.0138 1.0138 -0.0000 + 9 H 0.8786 1.0000 0.1214 0.9967 0.9967 0.0000 + 10 H 0.8847 1.0000 0.1153 0.9977 0.9977 -0.0000 + 11 H 0.8675 1.0000 0.1325 0.9877 0.9877 -0.0000 + 12 H 0.8501 1.0000 0.1499 1.0145 1.0145 -0.0000 + 13 H 0.8637 1.0000 0.1363 1.0294 1.0294 -0.0000 + 14 H 0.9042 1.0000 0.0958 1.0197 1.0197 -0.0000 + 15 H 0.9054 1.0000 0.0946 1.0365 1.0365 0.0000 + 16 H 0.8774 1.0000 0.1226 1.0192 1.0192 0.0000 + 17 H 0.8843 1.0000 0.1157 1.0048 1.0048 -0.0000 + 18 H 0.8707 1.0000 0.1293 1.0110 1.0110 0.0000 + 19 H 0.8891 1.0000 0.1109 1.0142 1.0142 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9740 B( 0-C , 7-C ) : 1.7973 B( 0-C , 8-H ) : 1.0099 +B( 1-C , 2-C ) : 0.8758 B( 1-C , 9-H ) : 0.9661 B( 1-C , 10-H ) : 0.9776 +B( 2-C , 3-C ) : 0.7971 B( 2-C , 11-H ) : 0.9848 B( 2-C , 12-H ) : 0.9754 +B( 3-C , 4-C ) : 0.9312 B( 3-C , 6-C ) : 0.7941 B( 3-C , 13-H ) : 0.9750 +B( 4-C , 5-C ) : 1.8263 B( 4-C , 14-H ) : 1.0132 B( 5-C , 15-H ) : 1.0075 +B( 5-C , 16-H ) : 0.9981 B( 6-C , 7-C ) : 0.9757 B( 6-C , 17-H ) : 0.9741 +B( 6-C , 18-H ) : 0.9668 B( 7-C , 19-H ) : 1.0101 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 49 sec + +Total time .... 49.200 sec +Sum of individual times .... 46.845 sec ( 95.2%) + +SCF preparation .... 0.600 sec ( 1.2%) +Fock matrix formation .... 40.670 sec ( 82.7%) + Startup .... 0.091 sec ( 0.2% of F) + Split-RI-J .... 25.136 sec ( 61.8% of F) + XC integration .... 17.438 sec ( 42.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.212 sec ( 7.0% of XC) + Density eval. .... 5.932 sec ( 34.0% of XC) + XC-Functional eval. .... 0.100 sec ( 0.6% of XC) + XC-Potential eval. .... 9.415 sec ( 54.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.355 sec ( 0.7%) +Total Energy calculation .... 0.148 sec ( 0.3%) +Population analysis .... 0.256 sec ( 0.5%) +Orbital Transformation .... 0.695 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.635 sec ( 5.4%) +SOSCF solution .... 1.484 sec ( 3.0%) +Finished LeanSCF after 49.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 110.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 972 +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 ( 20 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0837, 0.1117, -0.0677) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 16.7 sec) + DFT XC-terms ... done ( 33.5 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 30 NV= 942 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.2 sec) + Recalculating density on grid ... done ( 0.7 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 7.0 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 59.0 sec) + + +Property integrals calculated in 59.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 228.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.224381458467 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 972 +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 ... -0.083663 0.111690 -0.067673 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 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 ... 972 +Dimension of the CPSCF-problem ... 28260 +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 = 1.3098e-01 ( 2.1 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.6020e-03 ( 1.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.7478e-05 ( 1.6 sec 3/ 3 done) + +CP-SCF equations solved in 5.5 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 135.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 972 +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 ... -0.083663 0.111690 -0.067673 + +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 ( 20 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 : -312.2243814584672918 Eh +Basis : AO + X Y Z +Electronic contribution: -0.988546733 1.183837631 0.625323386 +Nuclear contribution : 0.906808776 -1.210594103 -0.578079231 + ----------------------------------------- +Total Dipole Moment : -0.081737956 -0.026756472 0.047244155 + ----------------------------------------- +Magnitude (a.u.) : 0.098127532 +Magnitude (Debye) : 0.249420365 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.137295 0.048628 0.038361 +Rotational constants in MHz : 4115.989600 1457.821684 1150.023012 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.073774 -0.027250 0.058685 +x,y,z [Debye]: -0.187518 -0.069265 0.149165 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.7 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) : + 262.066 0.215 4.060 + -1.093 267.798 3.534 + 3.898 4.675 225.779 + +Paramagnetic contribution to the shielding tensor (ppm): + -307.222 43.001 -19.251 + 50.889 -237.293 -12.875 + -15.811 -13.645 -78.222 + +Total shielding tensor (ppm): + -45.155 43.217 -15.191 + 49.795 30.506 -9.340 + -11.913 -8.970 147.557 + + + Diagonalized sT*s matrix: + + sDSO 267.840 262.820 224.984 iso= 251.881 + sPSO -221.522 -326.115 -75.100 iso= -207.579 + --------------- --------------- --------------- + Total 46.318 -63.295 149.884 iso= 44.302 + + Orientation: + X 0.2367260 0.9679956 -0.0833390 + Y 0.9628608 -0.2452014 -0.1130283 + Z 0.1298457 0.0534871 0.9900905 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.182 -1.171 -0.189 + -0.198 245.281 0.037 + -0.895 0.141 233.962 + +Paramagnetic contribution to the shielding tensor (ppm): + -99.164 -5.675 -0.236 + -10.869 -100.947 0.488 + -2.238 -2.098 -84.514 + +Total shielding tensor (ppm): + 150.018 -6.847 -0.425 + -11.066 144.334 0.525 + -3.134 -1.957 149.448 + + + Diagonalized sT*s matrix: + + sDSO 245.675 234.361 248.389 iso= 242.808 + sPSO -108.118 -84.833 -91.674 iso= -94.875 + --------------- --------------- --------------- + Total 137.557 149.528 156.715 iso= 147.933 + + Orientation: + X -0.5845362 0.0317224 0.8107473 + Y -0.7987698 -0.1978988 -0.5681574 + Z -0.1424226 0.9797090 -0.1410179 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 254.036 2.608 1.529 + 2.022 249.293 5.400 + 3.784 2.384 242.811 + +Paramagnetic contribution to the shielding tensor (ppm): + -105.781 3.092 -0.355 + 2.029 -99.275 -4.128 + -1.136 -8.135 -89.487 + +Total shielding tensor (ppm): + 148.255 5.700 1.174 + 4.052 150.018 1.273 + 2.648 -5.751 153.324 + + + Diagonalized sT*s matrix: + + sDSO 249.464 254.049 242.627 iso= 248.713 + sPSO -106.126 -100.394 -88.023 iso= -98.181 + --------------- --------------- --------------- + Total 143.338 153.655 154.604 iso= 150.532 + + Orientation: + X -0.7308059 -0.6250353 -0.2743240 + Y 0.6189015 -0.4372505 -0.6525128 + Z 0.2878952 -0.6466397 0.7063805 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 254.764 -1.012 5.042 + -2.114 245.331 1.923 + 4.126 -1.395 232.683 + +Paramagnetic contribution to the shielding tensor (ppm): + -112.999 7.794 -1.033 + 9.419 -115.377 -8.556 + -12.205 -7.802 -93.014 + +Total shielding tensor (ppm): + 141.765 6.782 4.009 + 7.305 129.955 -6.633 + -8.080 -9.197 139.669 + + + Diagonalized sT*s matrix: + + sDSO 244.168 247.534 241.075 iso= 244.259 + sPSO -120.250 -108.812 -92.327 iso= -107.130 + --------------- --------------- --------------- + Total 123.918 138.723 148.748 iso= 137.129 + + Orientation: + X 0.3054170 0.6746278 -0.6720102 + Y -0.8674374 -0.0939871 -0.4885885 + Z -0.3927757 0.7321500 0.5564922 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.695 -3.925 -5.007 + -5.082 245.496 13.965 + -1.077 12.354 250.591 + +Paramagnetic contribution to the shielding tensor (ppm): + -291.836 -48.601 -38.165 + -39.581 -188.136 -102.308 + -39.655 -101.603 -204.230 + +Total shielding tensor (ppm): + -21.141 -52.526 -43.172 + -44.663 57.360 -88.342 + -40.731 -89.250 46.360 + + + Diagonalized sT*s matrix: + + sDSO 272.229 259.837 234.715 iso= 255.594 + sPSO -237.697 -352.576 -93.929 iso= -228.067 + --------------- --------------- --------------- + Total 34.532 -92.739 140.786 iso= 27.526 + + Orientation: + X 0.7864551 0.6173844 0.0180275 + Y -0.3925026 0.5220995 -0.7572013 + Z -0.4768964 0.5884289 0.6529328 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.993 -6.208 -5.959 + -5.480 248.194 16.729 + -4.727 16.394 247.604 + +Paramagnetic contribution to the shielding tensor (ppm): + -267.287 -36.358 -32.656 + -31.047 -148.604 -79.997 + -28.591 -80.782 -148.409 + +Total shielding tensor (ppm): + -3.294 -42.566 -38.614 + -36.527 99.590 -63.269 + -33.318 -64.389 99.195 + + + Diagonalized sT*s matrix: + + sDSO 257.530 270.889 231.373 iso= 253.264 + sPSO -296.561 -199.630 -68.109 iso= -188.100 + --------------- --------------- --------------- + Total -39.031 71.258 163.264 iso= 65.164 + + Orientation: + X 0.8826886 -0.4697176 0.0150422 + Y 0.3372327 0.6107825 -0.7163930 + Z 0.3273148 0.6374246 0.6975348 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.357 -4.077 2.466 + -3.988 248.361 -4.331 + 2.197 -2.462 239.022 + +Paramagnetic contribution to the shielding tensor (ppm): + -105.799 -8.719 -3.094 + -10.329 -110.547 2.279 + -1.980 -2.656 -98.885 + +Total shielding tensor (ppm): + 145.559 -12.797 -0.628 + -14.317 137.814 -2.052 + 0.217 -5.118 140.137 + + + Diagonalized sT*s matrix: + + sDSO 244.622 239.252 254.866 iso= 246.247 + sPSO -117.715 -98.690 -98.826 iso= -105.077 + --------------- --------------- --------------- + Total 126.907 140.563 156.040 iso= 141.170 + + Orientation: + X 0.5730974 -0.2336762 -0.7854647 + Y 0.7876866 -0.1073419 0.6066528 + Z 0.2260736 0.9663711 -0.1225462 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.188 2.012 5.500 + 1.583 261.802 2.481 + 4.932 3.842 227.229 + +Paramagnetic contribution to the shielding tensor (ppm): + -279.253 61.185 -19.384 + 54.860 -261.244 -10.464 + -18.692 -5.105 -81.959 + +Total shielding tensor (ppm): + -11.065 63.197 -13.884 + 56.443 0.558 -7.983 + -13.760 -1.263 145.270 + + + Diagonalized sT*s matrix: + + sDSO 268.851 262.007 226.362 iso= 252.406 + sPSO -224.183 -319.062 -79.211 iso= -207.485 + --------------- --------------- --------------- + Total 44.667 -57.055 147.151 iso= 44.921 + + Orientation: + X 0.8346046 0.5369455 -0.1229827 + Y 0.5344759 -0.8433858 -0.0550981 + Z 0.1333065 0.0197461 0.9908781 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 44.331 -0.133 2.937 + -3.245 25.713 0.664 + 2.422 0.662 15.089 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.789 0.362 -2.670 + 3.970 0.988 -0.148 + -1.989 -0.074 8.505 + +Total shielding tensor (ppm): + 25.542 0.229 0.266 + 0.724 26.701 0.516 + 0.434 0.588 23.594 + + + Diagonalized sT*s matrix: + + sDSO 14.874 43.123 27.135 iso= 28.378 + sPSO 8.590 -17.742 -0.143 iso= -3.098 + --------------- --------------- --------------- + Total 23.464 25.381 26.992 iso= 25.279 + + Orientation: + X -0.1300867 0.9270582 0.3516257 + Y -0.1467019 -0.3687323 0.9178862 + Z 0.9805896 0.0678206 0.1839684 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.594 3.321 -2.998 + 3.119 30.243 -8.657 + -4.563 -5.299 32.082 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.763 -1.535 0.577 + -0.995 -0.330 5.384 + 2.007 1.294 -3.724 + +Total shielding tensor (ppm): + 28.357 1.786 -2.421 + 2.124 29.913 -3.273 + -2.556 -4.004 28.358 + + + Diagonalized sT*s matrix: + + sDSO 24.613 24.748 39.558 iso= 29.640 + sPSO 0.548 2.283 -5.122 iso= -0.764 + --------------- --------------- --------------- + Total 25.161 27.031 34.435 iso= 28.876 + + Orientation: + X 0.3362369 0.8229405 -0.4579450 + Y 0.4756702 -0.5680715 -0.6715897 + Z 0.8128238 -0.0079824 0.5824549 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.009 5.674 6.189 + 5.054 29.945 5.276 + 5.802 2.797 31.415 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.202 -3.465 -3.459 + -2.738 -1.703 -1.964 + -2.645 1.258 -3.186 + +Total shielding tensor (ppm): + 30.211 2.209 2.731 + 2.316 28.242 3.312 + 3.156 4.055 28.230 + + + Diagonalized sT*s matrix: + + sDSO 26.546 22.250 39.573 iso= 29.457 + sPSO -2.054 5.088 -4.721 iso= -0.562 + --------------- --------------- --------------- + Total 24.492 27.338 34.852 iso= 28.894 + + Orientation: + X 0.1211326 0.7709160 0.6253123 + Y 0.6517708 -0.5369011 0.5356603 + Z -0.7486800 -0.3426744 0.5674967 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.230 -4.825 -0.399 + -5.162 42.657 -3.872 + 2.824 -3.087 28.718 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.750 3.196 0.714 + 3.067 -9.395 4.486 + -3.093 2.617 -4.475 + +Total shielding tensor (ppm): + 29.980 -1.629 0.315 + -2.095 33.262 0.614 + -0.269 -0.471 24.244 + + + Diagonalized sT*s matrix: + + sDSO 28.824 26.928 43.854 iso= 33.202 + sPSO -4.580 2.212 -9.751 iso= -4.040 + --------------- --------------- --------------- + Total 24.244 29.140 34.103 iso= 29.162 + + Orientation: + X -0.0123984 0.9100397 -0.4143357 + Y -0.0191397 0.4140757 0.9100412 + Z 0.9997399 0.0192133 0.0122840 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.073 -0.230 -3.052 + 0.943 28.447 -2.749 + -0.628 -6.187 41.905 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.239 0.983 1.779 + -1.195 -2.500 3.168 + -0.910 7.625 -8.014 + +Total shielding tensor (ppm): + 29.312 0.752 -1.273 + -0.252 25.947 0.419 + -1.538 1.438 33.891 + + + Diagonalized sT*s matrix: + + sDSO 29.808 27.805 40.812 iso= 32.809 + sPSO -4.019 1.186 -6.444 iso= -3.092 + --------------- --------------- --------------- + Total 25.790 28.991 34.369 iso= 29.717 + + Orientation: + X -0.1318664 -0.9554257 -0.2641457 + Y 0.9808930 -0.1642199 0.1043104 + Z -0.1430388 -0.2453436 0.9588255 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.831 0.169 -2.508 + -1.835 27.592 -4.368 + -5.039 -4.731 39.212 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.890 0.016 2.455 + 2.773 -1.397 2.897 + 4.894 3.759 -5.853 + +Total shielding tensor (ppm): + 26.941 0.185 -0.052 + 0.938 26.194 -1.470 + -0.145 -0.972 33.359 + + + Diagonalized sT*s matrix: + + sDSO 28.253 28.812 40.570 iso= 32.545 + sPSO -2.504 -1.633 -7.003 iso= -3.713 + --------------- --------------- --------------- + Total 25.749 27.179 33.567 iso= 28.832 + + Orientation: + X -0.4061557 0.9132873 -0.0307233 + Y 0.9037644 0.3964963 -0.1612468 + Z 0.1350830 0.0932579 0.9864358 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.135 4.849 4.034 + 2.713 28.743 8.873 + 3.072 8.480 32.935 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.585 -6.627 -4.643 + -4.173 -5.247 -8.626 + -3.285 -8.634 -9.212 + +Total shielding tensor (ppm): + 27.549 -1.778 -0.609 + -1.460 23.497 0.247 + -0.212 -0.154 23.724 + + + Diagonalized sT*s matrix: + + sDSO 33.944 30.653 30.217 iso= 31.605 + sPSO -11.025 -6.955 -2.063 iso= -6.681 + --------------- --------------- --------------- + Total 22.918 23.698 28.153 iso= 24.923 + + Orientation: + X 0.3404742 -0.0493107 -0.9389599 + Y 0.9325824 0.1450156 0.3305460 + Z 0.1198643 -0.9881998 0.0953604 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.429 -0.470 -0.689 + 0.894 32.953 7.172 + 2.229 7.480 32.858 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.367 -3.075 -2.791 + -2.411 -7.682 -6.350 + -3.987 -6.368 -7.842 + +Total shielding tensor (ppm): + 28.062 -3.545 -3.480 + -1.518 25.271 0.822 + -1.758 1.112 25.016 + + + Diagonalized sT*s matrix: + + sDSO 36.814 25.805 33.622 iso= 32.080 + sPSO -13.515 -1.607 -2.770 iso= -5.964 + --------------- --------------- --------------- + Total 23.299 24.199 30.852 iso= 26.116 + + Orientation: + X -0.6186325 0.1086060 -0.7781379 + Y -0.4272328 0.7846742 0.4491755 + Z -0.6593678 -0.6103206 0.4390249 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.086 -1.340 -0.287 + -0.257 18.816 6.824 + -0.349 7.078 20.140 + +Paramagnetic contribution to the shielding tensor (ppm): + -15.659 -0.099 -0.970 + -1.896 6.664 -6.208 + -1.730 -6.461 5.207 + +Total shielding tensor (ppm): + 27.428 -1.438 -1.256 + -2.152 25.480 0.615 + -2.079 0.616 25.347 + + + Diagonalized sT*s matrix: + + sDSO 31.551 12.552 37.938 iso= 27.347 + sPSO -7.369 12.243 -8.661 iso= -1.262 + --------------- --------------- --------------- + Total 24.182 24.795 29.277 iso= 26.085 + + Orientation: + X 0.5941653 0.0191269 -0.8041155 + Y 0.5703793 0.6948648 0.4379845 + Z 0.5671288 -0.7188860 0.4019549 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.076 2.601 2.624 + 3.476 33.439 5.233 + -0.259 5.205 33.415 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.292 -2.266 -1.216 + -3.159 -2.253 -1.429 + 2.089 -1.076 -5.255 + +Total shielding tensor (ppm): + 27.368 0.334 1.408 + 0.317 31.186 3.804 + 1.830 4.130 28.160 + + + Diagonalized sT*s matrix: + + sDSO 28.924 25.878 39.128 iso= 31.310 + sPSO -4.058 1.839 -4.997 iso= -2.405 + --------------- --------------- --------------- + Total 24.866 27.717 34.132 iso= 28.905 + + Orientation: + X 0.4357273 0.8821799 0.1786066 + Y 0.4593601 -0.3886001 0.7987354 + Z -0.7740349 0.2659861 0.5745620 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.044 1.866 -5.947 + 3.239 29.291 -8.188 + -4.313 -7.232 34.293 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.290 -0.382 4.147 + -2.140 0.624 5.431 + 2.645 3.576 -5.506 + +Total shielding tensor (ppm): + 29.334 1.484 -1.801 + 1.099 29.915 -2.757 + -1.668 -3.656 28.788 + + + Diagonalized sT*s matrix: + + sDSO 24.381 26.874 41.374 iso= 30.876 + sPSO 1.622 1.518 -7.731 iso= -1.531 + --------------- --------------- --------------- + Total 26.003 28.391 33.642 iso= 29.346 + + Orientation: + X 0.1834330 0.8797893 -0.4385467 + Y 0.5804224 -0.4569834 -0.6740000 + Z 0.7933865 0.1309084 0.5944752 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.243 -8.786 1.296 + -6.552 40.221 0.839 + 1.054 0.819 16.210 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.923 9.820 -0.858 + 6.868 -14.069 -0.349 + -0.490 -0.103 7.212 + +Total shielding tensor (ppm): + 26.320 1.035 0.437 + 0.316 26.151 0.489 + 0.564 0.716 23.423 + + + Diagonalized sT*s matrix: + + sDSO 16.260 43.104 27.311 iso= 28.891 + sPSO 6.993 -17.543 -0.230 iso= -3.593 + --------------- --------------- --------------- + Total 23.253 25.561 27.081 iso= 25.298 + + Orientation: + X -0.1187472 -0.6855346 -0.7182906 + Y -0.1732500 0.7266171 -0.6648399 + Z 0.9776930 0.0454959 -0.2050526 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 44.302 158.373 + 1 C 147.933 13.173 + 2 C 150.532 6.107 + 3 C 137.129 17.428 + 4 C 27.526 169.889 + 5 C 65.164 147.150 + 6 C 141.170 22.305 + 7 C 44.921 153.344 + 8 H 25.279 2.569 + 9 H 28.876 8.339 + 10 H 28.894 8.937 + 11 H 29.162 7.411 + 12 H 29.717 6.978 + 13 H 28.832 7.103 + 14 H 24.923 4.845 + 15 H 26.116 7.103 + 16 H 26.085 4.789 + 17 H 28.905 7.840 + 18 H 29.346 6.445 + 19 H 25.298 2.674 + + +NMR shielding tensor and spin rotation calculation done in 2.7 sec + +Maximum memory used throughout the entire PROP-calculation: 103.2 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_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 ... 124.765 sec (= 2.079 min) +Startup calculation ... 3.241 sec (= 0.054 min) 2.6 % +SCF iterations ... 51.219 sec (= 0.854 min) 41.1 % +Property integrals ... 59.918 sec (= 0.999 min) 48.0 % +SCF Response ... 6.760 sec (= 0.113 min) 5.4 % +Property calculations ... 3.625 sec (= 0.060 min) 2.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 5 seconds 434 msec diff --git a/Butadien/p_{0,2}/orca_opt.out b/Butadien/p_{0,2}/orca_opt.out new file mode 100644 index 0000000..ce239d0 --- /dev/null +++ b/Butadien/p_{0,2}/orca_opt.out @@ -0,0 +1,7452 @@ + + ***************** + * 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 11:23:37 2026 + * Host name: algochem-pc1 + * Process ID: 15547 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} + *********************************** + + + +*************************************** +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 .... 60 + +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 .... 97 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4738 0.459243 + 2. B(C 2,C 1) 1.5066 0.407129 + 3. B(C 3,C 2) 1.4885 0.435135 + 4. B(C 4,C 3) 1.4696 0.466376 + 5. B(C 5,C 4) 1.3087 0.842233 + 6. B(C 6,C 3) 1.5342 0.367812 + 7. B(C 7,C 0) 1.3244 0.794982 + 8. B(C 7,C 6) 1.4844 0.441684 + 9. B(H 8,C 0) 1.0784 0.375722 + 10. B(H 9,C 1) 1.1219 0.320310 + 11. B(H 10,C 1) 1.1260 0.315468 + 12. B(H 11,C 2) 1.1075 0.337623 + 13. B(H 12,C 2) 1.1133 0.330529 + 14. B(H 13,C 3) 1.1050 0.340779 + 15. B(H 14,C 4) 1.0750 0.380538 + 16. B(H 15,C 5) 1.0971 0.350829 + 17. B(H 16,C 5) 1.0843 0.367708 + 18. B(H 17,C 6) 1.0975 0.350338 + 19. B(H 18,C 6) 1.1053 0.340366 + 20. B(H 19,C 7) 1.1005 0.346450 + 21. A(C 7,C 0,H 8) 117.0718 0.370881 + 22. A(C 1,C 0,H 8) 118.0564 0.337958 + 23. A(C 1,C 0,C 7) 124.8718 0.430064 + 24. A(H 9,C 1,H 10) 110.0251 0.279761 + 25. A(C 0,C 1,H 9) 109.8291 0.329127 + 26. A(C 0,C 1,H 10) 107.0906 0.328301 + 27. A(C 0,C 1,C 2) 112.7977 0.382128 + 28. A(C 2,C 1,H 9) 108.7838 0.322669 + 29. A(C 2,C 1,H 10) 108.2785 0.321865 + 30. A(C 1,C 2,H 12) 107.3986 0.324336 + 31. A(C 3,C 2,H 12) 110.4462 0.327906 + 32. A(H 11,C 2,H 12) 108.1963 0.284096 + 33. A(C 3,C 2,H 11) 114.0335 0.329058 + 34. A(C 1,C 2,C 3) 109.0947 0.378572 + 35. A(C 1,C 2,H 11) 107.4276 0.325470 + 36. A(C 2,C 3,C 4) 114.3952 0.387615 + 37. A(C 4,C 3,C 6) 107.4475 0.376468 + 38. A(C 6,C 3,H 13) 109.5824 0.320584 + 39. A(C 4,C 3,H 13) 108.5270 0.333369 + 40. A(C 2,C 3,H 13) 110.5847 0.329564 + 41. A(C 2,C 3,C 6) 106.1722 0.371991 + 42. A(C 5,C 4,H 14) 119.3940 0.375413 + 43. A(C 3,C 4,H 14) 118.6472 0.339549 + 44. A(C 3,C 4,C 5) 121.9588 0.435758 + 45. A(H 15,C 5,H 16) 115.4446 0.290603 + 46. A(C 4,C 5,H 16) 122.8797 0.373198 + 47. A(C 4,C 5,H 15) 121.6757 0.370192 + 48. A(C 7,C 6,H 17) 113.4796 0.331894 + 49. A(C 3,C 6,H 17) 106.8191 0.322038 + 50. A(H 17,C 6,H 18) 112.8908 0.287045 + 51. A(C 3,C 6,C 7) 110.4579 0.372950 + 52. A(C 7,C 6,H 18) 107.8803 0.330312 + 53. A(C 3,C 6,H 18) 104.9855 0.320520 + 54. A(C 6,C 7,H 19) 118.1226 0.331282 + 55. A(C 0,C 7,C 6) 119.4085 0.427068 + 56. A(C 0,C 7,H 19) 122.4689 0.365753 + 57. D(H 9,C 1,C 0,H 8) -66.0416 0.015549 + 58. D(C 2,C 1,C 0,H 8) 172.4339 0.015549 + 59. D(C 2,C 1,C 0,C 7) -7.5671 0.015549 + 60. D(H 10,C 1,C 0,C 7) -126.5902 0.015549 + 61. D(H 9,C 1,C 0,C 7) 113.9574 0.015549 + 62. D(C 3,C 2,C 1,H 9) -80.2110 0.013136 + 63. D(C 3,C 2,C 1,H 10) 160.2342 0.013136 + 64. D(C 3,C 2,C 1,C 0) 41.9037 0.013136 + 65. D(H 11,C 2,C 1,H 9) 43.8717 0.013136 + 66. D(H 11,C 2,C 1,C 0) 165.9864 0.013136 + 67. D(H 11,C 2,C 1,H 10) -75.6831 0.013136 + 68. D(C 4,C 3,C 2,H 12) -67.9823 0.014963 + 69. D(C 4,C 3,C 2,C 1) 174.1933 0.014963 + 70. D(C 6,C 3,C 2,C 1) -67.4922 0.014963 + 71. D(C 4,C 3,C 2,H 11) 54.1011 0.014963 + 72. D(C 6,C 3,C 2,H 12) 50.3322 0.014963 + 73. D(C 6,C 3,C 2,H 11) 172.4156 0.014963 + 74. D(H 14,C 4,C 3,C 6) 59.9986 0.016035 + 75. D(H 14,C 4,C 3,C 2) 177.5870 0.016035 + 76. D(C 5,C 4,C 3,H 13) 121.5823 0.016035 + 77. D(C 5,C 4,C 3,C 6) -120.0028 0.016035 + 78. D(C 5,C 4,C 3,C 2) -2.4144 0.016035 + 79. D(H 16,C 5,C 4,H 14) -0.0007 0.051852 + 80. D(H 16,C 5,C 4,C 3) -179.9993 0.051852 + 81. D(H 15,C 5,C 4,H 14) 179.9990 0.051852 + 82. D(H 15,C 5,C 4,C 3) 0.0003 0.051852 + 83. D(H 17,C 6,C 3,C 2) -176.7888 0.010823 + 84. D(C 7,C 6,C 3,H 13) -60.0916 0.010823 + 85. D(C 7,C 6,C 3,C 4) -177.8231 0.010823 + 86. D(H 17,C 6,C 3,C 4) -53.9736 0.010823 + 87. D(C 7,C 6,C 3,C 2) 59.3618 0.010823 + 88. D(H 17,C 6,C 3,H 13) 63.7578 0.010823 + 89. D(H 19,C 7,C 6,H 17) 33.8307 0.014393 + 90. D(H 19,C 7,C 6,C 3) 153.7485 0.014393 + 91. D(C 0,C 7,C 6,H 18) 87.9747 0.014393 + 92. D(C 0,C 7,C 6,H 17) -146.1690 0.014393 + 93. D(C 0,C 7,C 6,C 3) -26.2513 0.014393 + 94. D(H 19,C 7,C 0,H 8) -0.0011 0.045608 + 95. D(H 19,C 7,C 0,C 1) 180.0000 0.045608 + 96. D(C 6,C 7,C 0,H 8) 179.9987 0.045608 + 97. D(C 6,C 7,C 0,C 1) -0.0003 0.045608 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 97 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.203498 0.325235 -0.115244 + C -1.595063 -1.000823 -0.323715 + C -0.099631 -0.936548 -0.495046 + C 0.462057 0.029512 0.488214 + C 1.930404 0.084307 0.514453 + C 2.666216 -0.695247 -0.236278 + C -0.042425 1.414490 0.062537 + C -1.526428 1.449251 0.064392 + H -3.279719 0.393883 -0.106999 + H -1.830605 -1.668648 0.546417 + H -2.040694 -1.424801 -1.266889 + H 0.291089 -1.967371 -0.388294 + H 0.101885 -0.594340 -1.535131 + H 0.100959 -0.199090 1.507233 + H 2.408200 0.787784 1.172022 + H 2.218095 -1.426407 -0.920545 + H 3.750144 -0.667471 -0.228890 + H 0.412859 2.142263 0.746297 + H 0.298541 1.534243 -0.982060 + H -2.022387 2.419779 0.216845 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.164008 0.614605 -0.217780 + 1 C 6.0000 0 12.011 -3.014232 -1.891281 -0.611733 + 2 C 6.0000 0 12.011 -0.188275 -1.769819 -0.935501 + 3 C 6.0000 0 12.011 0.873161 0.055770 0.922591 + 4 C 6.0000 0 12.011 3.647935 0.159317 0.972175 + 5 C 6.0000 0 12.011 5.038418 -1.313826 -0.446501 + 6 C 6.0000 0 12.011 -0.080172 2.672999 0.118178 + 7 C 6.0000 0 12.011 -2.884531 2.738687 0.121683 + 8 H 1.0000 0 1.008 -6.197771 0.744331 -0.202199 + 9 H 1.0000 0 1.008 -3.459342 -3.153288 1.032578 + 10 H 1.0000 0 1.008 -3.856353 -2.692484 -2.394073 + 11 H 1.0000 0 1.008 0.550078 -3.717792 -0.733769 + 12 H 1.0000 0 1.008 0.192535 -1.123140 -2.900977 + 13 H 1.0000 0 1.008 0.190785 -0.376226 2.848258 + 14 H 1.0000 0 1.008 4.550838 1.488696 2.214801 + 15 H 1.0000 0 1.008 4.191592 -2.695519 -1.739578 + 16 H 1.0000 0 1.008 7.086745 -1.261337 -0.432539 + 17 H 1.0000 0 1.008 0.780190 4.048290 1.410297 + 18 H 1.0000 0 1.008 0.564161 2.899299 -1.855824 + 19 H 1.0000 0 1.008 -3.821758 4.572720 0.409778 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.473798875841 0.00000000 0.00000000 + C 2 1 0 1.506586357900 112.79766782 0.00000000 + C 3 2 1 1.488477598267 109.09470329 41.90372257 + C 4 3 2 1.469603310269 114.39521693 174.19331355 + C 5 4 3 1.308709582994 121.95884021 357.58564512 + C 4 3 2 1.534231748184 106.17219500 292.50781621 + C 1 2 3 1.324426232620 124.87183839 352.43285103 + H 1 2 3 1.078439691763 118.05639726 172.43389111 + H 2 1 3 1.121873416127 109.82912725 121.52454963 + H 2 1 3 1.126020216036 107.09055041 240.97698518 + H 3 2 1 1.107544204641 107.42757893 165.98640070 + H 3 2 1 1.113324669962 107.39859201 282.17677188 + H 4 3 2 1.105011476125 110.58471146 51.30344207 + H 5 4 3 1.074972509837 118.64718333 177.58697714 + H 6 5 4 1.097100133775 121.67569748 0.00000000 + H 6 5 4 1.084308995584 122.87973955 180.00066536 + H 7 4 3 1.097481115002 106.81909390 183.21121772 + H 7 4 3 1.105342248615 104.98553363 303.31579373 + H 8 1 2 1.100518898372 122.46885981 179.99997552 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.785076251820 0.00000000 0.00000000 + C 2 1 0 2.847035613533 112.79766782 0.00000000 + C 3 2 1 2.812815017202 109.09470329 41.90372257 + C 4 3 2 2.777147781913 114.39521693 174.19331355 + C 5 4 3 2.473102700697 121.95884021 357.58564512 + C 4 3 2 2.899277830036 106.17219500 292.50781621 + C 1 2 3 2.502802864233 124.87183839 352.43285103 + H 1 2 3 2.037955669383 118.05639726 172.43389111 + H 2 1 3 2.120033513407 109.82912725 121.52454963 + H 2 1 3 2.127869829566 107.09055041 240.97698518 + H 3 2 1 2.092955227982 107.42757893 165.98640070 + H 3 2 1 2.103878724366 107.39859201 282.17677188 + H 4 3 2 2.088169064717 110.58471146 51.30344207 + H 5 4 3 2.031403645087 118.64718333 177.58697714 + H 6 5 4 2.073218794324 121.67569748 0.00000000 + H 6 5 4 2.049047046201 122.87973955 180.00066536 + H 7 4 3 2.073938744503 106.81909390 183.21121772 + H 7 4 3 2.088794134136 104.98553363 303.31579373 + H 8 1 2 2.079679323128 122.46885981 179.99997552 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3415 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8958 + la=0 lb=0: 1129 shell pairs + la=1 lb=0: 1281 shell pairs + la=1 lb=1: 388 shell pairs + la=2 lb=0: 368 shell pairs + la=2 lb=1: 214 shell pairs + la=2 lb=2: 35 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.70 + MB left = 4088.30 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 369.917634839795 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.329e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86094 +Total number of batches ... 1355 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4305 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.3 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 .... 524 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 60 + Basis Dimension Dim .... 172 + Nuclear Repulsion ENuc .... 369.9176348398 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 59.992285326 + EX = -44.488054196 + EC = -1.974592309 + EX+EC = -46.462646506 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 10.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -311.1560572715505941 0.00e+00 1.03e-02 6.23e-02 1.36e-01 0.700 0.2 + 2 -311.2584388648186859 -1.02e-01 7.46e-03 3.87e-02 6.79e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -311.2947929674204488 -3.64e-02 3.10e-03 1.29e-02 2.31e-02 0.700 0.3 + 4 -311.3160835204812429 -2.13e-02 5.05e-03 2.13e-02 8.75e-03 0.000 0.2 + 5 -311.3640393738857028 -4.80e-02 1.28e-03 7.40e-03 6.39e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -311.3644876892306002 -4.48e-04 4.74e-04 2.79e-03 1.19e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -311.3645175103913516 -2.98e-05 3.27e-04 2.37e-03 1.88e-04 0.1 + 8 -311.3645180749036854 -5.65e-07 8.22e-05 8.53e-04 3.29e-04 0.1 + 9 -311.3645200018780770 -1.93e-06 1.15e-04 6.63e-04 1.89e-04 0.1 + 10 -311.3645198239277079 1.78e-07 4.61e-05 3.30e-04 1.16e-04 0.1 + 11 -311.3645205974796681 -7.74e-07 2.94e-05 2.00e-04 2.11e-05 0.1 + 12 -311.3645205932882618 4.19e-09 1.12e-05 9.48e-05 3.56e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.36452061688874 Eh -8472.65935 eV + +Components: +Nuclear Repulsion : 369.91763483979457 Eh 10065.97059 eV +Electronic Energy : -681.28215545668331 Eh -18538.62994 eV +One Electron Energy: -1151.56446090371969 Eh -31335.66206 eV +Two Electron Energy: 470.28230544703638 Eh 12797.03212 eV + +Virial components: +Potential Energy : -619.57165791429270 Eh -16859.40193 eV +Kinetic Energy : 308.20713729740402 Eh 8386.74258 eV +Virial Ratio : 2.01024435497234 + +DFT components: +N(Alpha) : 29.999992203159 electrons +N(Beta) : 29.999992203159 electrons +N(Total) : 59.999984406318 electrons +E(X) : -45.485076724005 Eh +E(C) : -1.982024227139 Eh +E(XC) : -47.467100951144 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1914e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4777e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1217e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1931e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.5645e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.0421e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.895938 -269.2822 + 1 2.0000 -9.894438 -269.2413 + 2 2.0000 -9.891869 -269.1714 + 3 2.0000 -9.888587 -269.0821 + 4 2.0000 -9.885651 -269.0022 + 5 2.0000 -9.884567 -268.9728 + 6 2.0000 -9.881836 -268.8984 + 7 2.0000 -9.878317 -268.8027 + 8 2.0000 -0.774813 -21.0837 + 9 2.0000 -0.707529 -19.2528 + 10 2.0000 -0.668766 -18.1980 + 11 2.0000 -0.641266 -17.4497 + 12 2.0000 -0.554169 -15.0797 + 13 2.0000 -0.545883 -14.8542 + 14 2.0000 -0.480906 -13.0861 + 15 2.0000 -0.465174 -12.6580 + 16 2.0000 -0.444264 -12.0890 + 17 2.0000 -0.413600 -11.2546 + 18 2.0000 -0.393117 -10.6973 + 19 2.0000 -0.375159 -10.2086 + 20 2.0000 -0.367668 -10.0048 + 21 2.0000 -0.352463 -9.5910 + 22 2.0000 -0.341981 -9.3058 + 23 2.0000 -0.329367 -8.9625 + 24 2.0000 -0.305196 -8.3048 + 25 2.0000 -0.293883 -7.9970 + 26 2.0000 -0.271826 -7.3968 + 27 2.0000 -0.265840 -7.2339 + 28 2.0000 -0.226894 -6.1741 + 29 2.0000 -0.209780 -5.7084 + 30 0.0000 -0.013193 -0.3590 + 31 0.0000 -0.008559 -0.2329 + 32 0.0000 0.038469 1.0468 + 33 0.0000 0.053315 1.4508 + 34 0.0000 0.063680 1.7328 + 35 0.0000 0.076029 2.0688 + 36 0.0000 0.086434 2.3520 + 37 0.0000 0.094083 2.5601 + 38 0.0000 0.115968 3.1557 + 39 0.0000 0.118249 3.2177 + 40 0.0000 0.127094 3.4584 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.106671 + 1 C : 0.101886 + 2 C : -0.009898 + 3 C : -0.091545 + 4 C : -0.017808 + 5 C : -0.038607 + 6 C : 0.076340 + 7 C : -0.053523 + 8 H : -0.013830 + 9 H : 0.027099 + 10 H : 0.023398 + 11 H : 0.018102 + 12 H : 0.019435 + 13 H : 0.019112 + 14 H : -0.015052 + 15 H : 0.022724 + 16 H : 0.009200 + 17 H : 0.008985 + 18 H : 0.028642 + 19 H : -0.007989 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.174424 s : 3.174424 + pz : 1.011012 p : 2.897651 + px : 0.897816 + py : 0.988823 + dz2 : 0.002484 d : 0.034596 + dxz : 0.001988 + dyz : 0.007938 + dx2y2 : 0.013336 + dxy : 0.008850 + + 1 C s : 2.892811 s : 2.892811 + pz : 0.974124 p : 2.969806 + px : 0.988395 + py : 1.007287 + dz2 : 0.005348 d : 0.035497 + dxz : 0.006319 + dyz : 0.007872 + dx2y2 : 0.007818 + dxy : 0.008139 + + 2 C s : 2.990962 s : 2.990962 + pz : 1.000155 p : 2.983604 + px : 1.014690 + py : 0.968759 + dz2 : 0.008925 d : 0.035332 + dxz : 0.005965 + dyz : 0.004954 + dx2y2 : 0.008857 + dxy : 0.006632 + + 3 C s : 3.043477 s : 3.043477 + pz : 1.008463 p : 3.003531 + px : 0.990434 + py : 1.004634 + dz2 : 0.009580 d : 0.044537 + dxz : 0.007469 + dyz : 0.007793 + dx2y2 : 0.011117 + dxy : 0.008579 + + 4 C s : 3.150717 s : 3.150717 + pz : 0.941460 p : 2.831268 + px : 0.963683 + py : 0.926124 + dz2 : 0.005286 d : 0.035823 + dxz : 0.008681 + dyz : 0.004385 + dx2y2 : 0.008363 + dxy : 0.009109 + + 5 C s : 3.111197 s : 3.111197 + pz : 1.000764 p : 2.902411 + px : 0.907110 + py : 0.994537 + dz2 : 0.004479 d : 0.024999 + dxz : 0.004369 + dyz : 0.004164 + dx2y2 : 0.007304 + dxy : 0.004682 + + 6 C s : 2.958357 s : 2.958357 + pz : 0.977664 p : 2.930817 + px : 0.980641 + py : 0.972512 + dz2 : 0.006656 d : 0.034485 + dxz : 0.006671 + dyz : 0.005750 + dx2y2 : 0.008253 + dxy : 0.007154 + + 7 C s : 3.162945 s : 3.162945 + pz : 1.011512 p : 2.856978 + px : 0.960013 + py : 0.885453 + dz2 : 0.002235 d : 0.033600 + dxz : 0.005432 + dyz : 0.004061 + dx2y2 : 0.011014 + dxy : 0.010858 + + 8 H s : 0.990319 s : 0.990319 + pz : 0.005273 p : 0.023511 + px : 0.014119 + py : 0.004119 + + 9 H s : 0.951216 s : 0.951216 + pz : 0.009435 p : 0.021685 + px : 0.004608 + py : 0.007642 + + 10 H s : 0.955061 s : 0.955061 + pz : 0.010215 p : 0.021541 + px : 0.005516 + py : 0.005811 + + 11 H s : 0.959824 s : 0.959824 + pz : 0.004528 p : 0.022073 + px : 0.005786 + py : 0.011760 + + 12 H s : 0.958721 s : 0.958721 + pz : 0.011865 p : 0.021844 + px : 0.004727 + py : 0.005253 + + 13 H s : 0.959532 s : 0.959532 + pz : 0.011735 p : 0.021357 + px : 0.005136 + py : 0.004486 + + 14 H s : 0.991228 s : 0.991228 + pz : 0.008638 p : 0.023824 + px : 0.006091 + py : 0.009095 + + 15 H s : 0.952752 s : 0.952752 + pz : 0.008449 p : 0.024525 + px : 0.007032 + py : 0.009044 + + 16 H s : 0.966788 s : 0.966788 + pz : 0.004983 p : 0.024012 + px : 0.014147 + py : 0.004882 + + 17 H s : 0.968719 s : 0.968719 + pz : 0.008019 p : 0.022296 + px : 0.005766 + py : 0.008511 + + 18 H s : 0.948497 s : 0.948497 + pz : 0.012370 p : 0.022860 + px : 0.005780 + py : 0.004710 + + 19 H s : 0.985648 s : 0.985648 + pz : 0.005143 p : 0.022341 + px : 0.005512 + py : 0.011686 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.047123 + 1 C : -0.045583 + 2 C : -0.039344 + 3 C : -0.043531 + 4 C : -0.023161 + 5 C : -0.069314 + 6 C : -0.030823 + 7 C : -0.050375 + 8 H : 0.021121 + 9 H : 0.037059 + 10 H : 0.039969 + 11 H : 0.027130 + 12 H : 0.029301 + 13 H : 0.037133 + 14 H : 0.022477 + 15 H : 0.023317 + 16 H : 0.020407 + 17 H : 0.026857 + 18 H : 0.038526 + 19 H : 0.025957 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.860347 s : 2.860347 + pz : 0.982986 p : 3.093727 + px : 1.044272 + py : 1.066469 + dz2 : 0.006385 d : 0.093049 + dxz : 0.004059 + dyz : 0.016233 + dx2y2 : 0.038373 + dxy : 0.027999 + + 1 C s : 2.833731 s : 2.833731 + pz : 1.044427 p : 3.119172 + px : 1.032025 + py : 1.042720 + dz2 : 0.014902 d : 0.092681 + dxz : 0.014223 + dyz : 0.021191 + dx2y2 : 0.022725 + dxy : 0.019640 + + 2 C s : 2.832538 s : 2.832538 + pz : 1.045153 p : 3.114653 + px : 1.029202 + py : 1.040298 + dz2 : 0.023518 d : 0.092153 + dxz : 0.013333 + dyz : 0.014313 + dx2y2 : 0.024616 + dxy : 0.016373 + + 3 C s : 2.823875 s : 2.823875 + pz : 1.044762 p : 3.107140 + px : 1.033859 + py : 1.028519 + dz2 : 0.024312 d : 0.112516 + dxz : 0.018313 + dyz : 0.020078 + dx2y2 : 0.029686 + dxy : 0.020127 + + 4 C s : 2.860822 s : 2.860822 + pz : 1.009122 p : 3.065908 + px : 1.045421 + py : 1.011366 + dz2 : 0.013112 d : 0.096431 + dxz : 0.021715 + dyz : 0.013019 + dx2y2 : 0.024469 + dxy : 0.024116 + + 5 C s : 2.878032 s : 2.878032 + pz : 1.037704 p : 3.120285 + px : 1.045880 + py : 1.036701 + dz2 : 0.011039 d : 0.070997 + dxz : 0.012745 + dyz : 0.012546 + dx2y2 : 0.020994 + dxy : 0.013673 + + 6 C s : 2.836074 s : 2.836074 + pz : 1.048691 p : 3.104271 + px : 1.034526 + py : 1.021054 + dz2 : 0.018501 d : 0.090478 + dxz : 0.016014 + dyz : 0.014897 + dx2y2 : 0.023737 + dxy : 0.017329 + + 7 C s : 2.869280 s : 2.869280 + pz : 0.989283 p : 3.090757 + px : 1.038500 + py : 1.062975 + dz2 : 0.005834 d : 0.090337 + dxz : 0.010581 + dyz : 0.008665 + dx2y2 : 0.034022 + dxy : 0.031235 + + 8 H s : 0.907821 s : 0.907821 + pz : 0.016185 p : 0.071058 + px : 0.041537 + py : 0.013336 + + 9 H s : 0.900163 s : 0.900163 + pz : 0.027969 p : 0.062778 + px : 0.013321 + py : 0.021487 + + 10 H s : 0.897835 s : 0.897835 + pz : 0.029969 p : 0.062197 + px : 0.016540 + py : 0.015688 + + 11 H s : 0.906575 s : 0.906575 + pz : 0.012439 p : 0.066295 + px : 0.017561 + py : 0.036295 + + 12 H s : 0.905979 s : 0.905979 + pz : 0.036163 p : 0.064720 + px : 0.014240 + py : 0.014317 + + 13 H s : 0.895921 s : 0.895921 + pz : 0.035838 p : 0.066945 + px : 0.016457 + py : 0.014650 + + 14 H s : 0.906700 s : 0.906700 + pz : 0.024657 p : 0.070823 + px : 0.020001 + py : 0.026165 + + 15 H s : 0.906506 s : 0.906506 + pz : 0.024869 p : 0.070177 + px : 0.018717 + py : 0.026591 + + 16 H s : 0.910131 s : 0.910131 + pz : 0.014152 p : 0.069462 + px : 0.041509 + py : 0.013802 + + 17 H s : 0.906072 s : 0.906072 + pz : 0.023294 p : 0.067072 + px : 0.017621 + py : 0.026157 + + 18 H s : 0.894068 s : 0.894068 + pz : 0.037990 p : 0.067405 + px : 0.016364 + py : 0.013051 + + 19 H s : 0.906791 s : 0.906791 + pz : 0.015307 p : 0.067252 + px : 0.018558 + py : 0.033387 + + + + ***************************** + * 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 6.1067 6.0000 -0.1067 4.0416 4.0416 0.0000 + 1 C 5.8981 6.0000 0.1019 3.9742 3.9742 0.0000 + 2 C 6.0099 6.0000 -0.0099 4.1174 4.1174 0.0000 + 3 C 6.0915 6.0000 -0.0915 4.0926 4.0926 0.0000 + 4 C 6.0178 6.0000 -0.0178 4.0529 4.0529 0.0000 + 5 C 6.0386 6.0000 -0.0386 3.9584 3.9584 0.0000 + 6 C 5.9237 6.0000 0.0763 3.9376 3.9376 0.0000 + 7 C 6.0535 6.0000 -0.0535 3.9967 3.9967 0.0000 + 8 H 1.0138 1.0000 -0.0138 0.9820 0.9820 -0.0000 + 9 H 0.9729 1.0000 0.0271 0.9792 0.9792 0.0000 + 10 H 0.9766 1.0000 0.0234 0.9778 0.9778 0.0000 + 11 H 0.9819 1.0000 0.0181 0.9750 0.9750 0.0000 + 12 H 0.9806 1.0000 0.0194 0.9830 0.9830 0.0000 + 13 H 0.9809 1.0000 0.0191 0.9769 0.9769 0.0000 + 14 H 1.0151 1.0000 -0.0151 0.9842 0.9842 -0.0000 + 15 H 0.9773 1.0000 0.0227 0.9916 0.9916 0.0000 + 16 H 0.9908 1.0000 0.0092 0.9714 0.9714 0.0000 + 17 H 0.9910 1.0000 0.0090 0.9834 0.9834 0.0000 + 18 H 0.9714 1.0000 0.0286 0.9929 0.9929 0.0000 + 19 H 1.0080 1.0000 -0.0080 0.9791 0.9791 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0454 B( 0-C , 7-C ) : 1.9169 B( 0-C , 8-H ) : 0.9594 +B( 1-C , 2-C ) : 1.0988 B( 1-C , 9-H ) : 0.9045 B( 1-C , 10-H ) : 0.9096 +B( 2-C , 3-C ) : 1.0877 B( 2-C , 11-H ) : 0.9053 B( 2-C , 12-H ) : 0.9132 +B( 3-C , 4-C ) : 1.0155 B( 3-C , 6-C ) : 1.0295 B( 3-C , 13-H ) : 0.8946 +B( 4-C , 5-C ) : 2.0068 B( 4-C , 14-H ) : 0.9627 B( 5-C , 15-H ) : 0.9223 +B( 5-C , 16-H ) : 0.9422 B( 6-C , 7-C ) : 1.0313 B( 6-C , 17-H ) : 0.9230 +B( 6-C , 18-H ) : 0.9052 B( 7-C , 19-H ) : 0.9621 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.436 sec +Sum of individual times .... 2.248 sec ( 92.3%) + +SCF preparation .... 0.487 sec ( 20.0%) +Fock matrix formation .... 1.558 sec ( 63.9%) + Startup .... 0.002 sec ( 0.1% of F) + Split-RI-J .... 0.480 sec ( 30.8% of F) + XC integration .... 1.149 sec ( 73.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.290 sec ( 25.3% of XC) + Density eval. .... 0.184 sec ( 16.0% of XC) + XC-Functional eval. .... 0.043 sec ( 3.7% of XC) + XC-Potential eval. .... 0.244 sec ( 21.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.028 sec ( 1.2%) +Total Energy calculation .... 0.013 sec ( 0.5%) +Population analysis .... 0.023 sec ( 0.9%) +Orbital Transformation .... 0.022 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.077 sec ( 3.2%) +SOSCF solution .... 0.041 sec ( 1.7%) +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.019507709 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.384028325512 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000438974 0.000039193 -0.000022306 + 2 C : -0.000342180 -0.000313605 -0.000075590 + 3 C : -0.000019490 -0.000284460 -0.000147504 + 4 C : 0.000121375 0.000009209 0.000131622 + 5 C : 0.000466992 0.000016602 0.000157463 + 6 C : 0.000515148 -0.000181901 -0.000060413 + 7 C : 0.000013213 0.000393828 0.000021871 + 8 C : -0.000306960 0.000375417 0.000021546 + 9 H : -0.000124419 0.000015508 -0.000001082 + 10 H : -0.000092138 -0.000099993 0.000009285 + 11 H : -0.000085980 -0.000085963 -0.000049954 + 12 H : -0.000003196 -0.000130138 -0.000021946 + 13 H : -0.000014028 -0.000064516 -0.000078784 + 14 H : 0.000029030 -0.000006300 0.000081233 + 15 H : 0.000114591 0.000014260 0.000052539 + 16 H : 0.000131184 -0.000049711 -0.000025473 + 17 H : 0.000101435 -0.000019514 -0.000010437 + 18 H : 0.000012813 0.000135737 0.000041893 + 19 H : -0.000003190 0.000126415 -0.000033712 + 20 H : -0.000075226 0.000109932 0.000009751 + +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 ... 0.0012951006 +RMS gradient ... 0.0001671968 +MAX gradient ... 0.0005151482 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.017589513 0.000276589 -0.002403299 + 2 C : 0.010793810 0.015785076 0.009081190 + 3 C : 0.008151880 0.018728243 0.009923941 + 4 C : -0.003986337 -0.015642584 0.001075935 + 5 C : 0.008779141 0.001071977 -0.009897922 + 6 C : -0.024897273 0.023899621 0.024502505 + 7 C : -0.000904557 0.006179452 -0.008271524 + 8 C : -0.008801735 -0.020174545 -0.004112343 + 9 H : 0.018770723 0.002470429 -0.000098982 + 10 H : 0.004836687 -0.000047919 0.006899196 + 11 H : 0.000512896 0.004534393 -0.011162992 + 12 H : -0.004557834 -0.000302514 0.000795998 + 13 H : -0.005570935 0.001402527 -0.002031150 + 14 H : 0.004763161 -0.000064091 -0.005547684 + 15 H : -0.006791627 -0.014689142 -0.013665232 + 16 H : -0.000656517 0.001759488 0.001292335 + 17 H : -0.012081770 -0.001637025 -0.000549905 + 18 H : -0.001213918 -0.012355800 0.002045406 + 19 H : -0.008274382 -0.011177812 0.000676080 + 20 H : 0.003539072 -0.000016364 0.001448448 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001004912 0.0000645908 0.0003522041 + +Norm of the Cartesian gradient ... 0.0759857357 +RMS gradient ... 0.0098097163 +MAX gradient ... 0.0248972727 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.144 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.034 sec ( 3.0%) +RI-J Coulomb gradient .... 0.170 sec ( 14.8%) +XC gradient .... 0.890 sec ( 77.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.4 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.384028326 Eh +Current gradient norm .... 0.075985736 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 .... 0.955737370 +Lowest eigenvalues of augmented Hessian: + -0.024881399 0.015677151 0.016064395 0.021710640 0.026406730 +Length of the computed step .... 0.307847272 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014502 + iter: 5 x= 0.005131 g= 111.313476 f(x)= 0.461388 + iter: 10 x= -0.028031 g= 1.459769 f(x)= 0.001280 +The output lambda is .... -0.028048 (13 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0304603850 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0975082561 RMS(Int)= 1.1004435192 + Iter 5: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000194 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0105496856 0.0001000000 NO + MAX gradient 0.0499473203 0.0003000000 NO + RMS step 0.0304603850 0.0020000000 NO + MAX step 0.0765917331 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0377 Max(Angles) 3.30 + Max(Dihed) 4.39 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) 1.4738 -0.021416 0.0229 1.4967 + 2. B(C 2,C 1) 1.5066 -0.026936 0.0315 1.5381 + 3. B(C 3,C 2) 1.4885 -0.029078 0.0330 1.5214 + 4. B(C 4,C 3) 1.4696 -0.035204 0.0377 1.5073 + 5. B(C 5,C 4) 1.3087 -0.049947 0.0304 1.3391 + 6. B(C 6,C 3) 1.5342 -0.016982 0.0229 1.5572 + 7. B(C 7,C 0) 1.3244 -0.031055 0.0203 1.3447 + 8. B(C 7,C 6) 1.4844 -0.020265 0.0239 1.5083 + 9. B(H 8,C 0) 1.0784 -0.018576 0.0243 1.1028 + 10. B(H 9,C 1) 1.1219 0.004363 -0.0066 1.1152 + 11. B(H 10,C 1) 1.1260 0.007439 -0.0115 1.1146 + 12. B(H 11,C 2) 1.1075 -0.001250 0.0018 1.1094 + 13. B(H 12,C 2) 1.1133 0.001319 -0.0019 1.1114 + 14. B(H 13,C 3) 1.1050 -0.006659 0.0096 1.1146 + 15. B(H 14,C 4) 1.0750 -0.020992 0.0272 1.1022 + 16. B(H 15,C 5) 1.0971 -0.001708 0.0024 1.0995 + 17. B(H 16,C 5) 1.0843 -0.012125 0.0162 1.1005 + 18. B(H 17,C 6) 1.0975 -0.007423 0.0104 1.1079 + 19. B(H 18,C 6) 1.1053 -0.004400 0.0063 1.1117 + 20. B(H 19,C 7) 1.1005 -0.001408 0.0020 1.1025 + 21. A(C 7,C 0,H 8) 117.07 -0.006902 0.83 117.91 + 22. A(C 1,C 0,H 8) 118.06 0.000492 -0.25 117.81 + 23. A(C 1,C 0,C 7) 124.87 0.006410 -0.59 124.29 + 24. A(H 9,C 1,H 10) 110.03 0.006855 -2.24 107.78 + 25. A(C 0,C 1,H 9) 109.83 0.002422 -0.50 109.32 + 26. A(C 0,C 1,H 10) 107.09 -0.003123 0.86 107.95 + 27. A(C 0,C 1,C 2) 112.80 0.001083 0.27 113.07 + 28. A(C 2,C 1,H 9) 108.78 -0.003848 0.72 109.50 + 29. A(C 2,C 1,H 10) 108.28 -0.003146 0.82 109.10 + 30. A(C 1,C 2,H 12) 107.40 -0.001567 0.59 107.98 + 31. A(C 3,C 2,H 12) 110.45 0.004454 -0.95 109.49 + 32. A(H 11,C 2,H 12) 108.20 0.000955 -0.95 107.25 + 33. A(C 3,C 2,H 11) 114.03 0.003790 -0.78 113.25 + 34. A(C 1,C 2,C 3) 109.09 -0.006578 1.45 110.54 + 35. A(C 1,C 2,H 11) 107.43 -0.001475 0.77 108.20 + 36. A(C 2,C 3,C 4) 114.40 -0.007469 1.97 116.37 + 37. A(C 4,C 3,C 6) 107.45 -0.001442 1.31 108.76 + 38. A(C 6,C 3,H 13) 109.58 0.005064 -1.88 107.70 + 39. A(C 4,C 3,H 13) 108.53 -0.000129 -0.69 107.84 + 40. A(C 2,C 3,H 13) 110.58 0.004810 -1.81 108.77 + 41. A(C 2,C 3,C 6) 106.17 -0.000501 1.07 107.24 + 42. A(C 5,C 4,H 14) 119.39 0.009531 -1.13 118.27 + 43. A(C 3,C 4,H 14) 118.65 0.015289 -2.14 116.51 + 44. A(C 3,C 4,C 5) 121.96 -0.024820 3.26 125.22 + 45. A(H 15,C 5,H 16) 115.44 0.000144 -0.03 115.42 + 46. A(C 4,C 5,H 16) 122.88 0.002785 -0.40 122.48 + 47. A(C 4,C 5,H 15) 121.68 -0.002929 0.42 122.10 + 48. A(C 7,C 6,H 17) 113.48 0.003487 -1.01 112.47 + 49. A(C 3,C 6,H 17) 106.82 -0.005854 1.50 108.32 + 50. A(H 17,C 6,H 18) 112.89 0.013487 -3.30 109.59 + 51. A(C 3,C 6,C 7) 110.46 -0.000528 0.94 111.40 + 52. A(C 7,C 6,H 18) 107.88 -0.008052 1.07 108.95 + 53. A(C 3,C 6,H 18) 104.99 -0.003018 1.00 105.99 + 54. A(C 6,C 7,H 19) 118.12 0.000418 -0.24 117.89 + 55. A(C 0,C 7,C 6) 119.41 -0.007623 1.44 120.85 + 56. A(C 0,C 7,H 19) 122.47 0.007204 -1.20 121.27 + 57. D(H 9,C 1,C 0,H 8) -66.04 -0.001869 0.39 -65.65 + 58. D(C 2,C 1,C 0,H 8) 172.43 0.000591 -0.35 172.08 + 59. D(C 2,C 1,C 0,C 7) -7.57 0.000179 -0.76 -8.33 + 60. D(H 10,C 1,C 0,C 7) -126.59 0.005458 -2.48 -129.07 + 61. D(H 9,C 1,C 0,C 7) 113.96 -0.002281 -0.02 113.94 + 62. D(C 3,C 2,C 1,H 9) -80.21 0.001497 -0.96 -81.17 + 63. D(C 3,C 2,C 1,H 10) 160.23 -0.002717 0.85 161.08 + 64. D(C 3,C 2,C 1,C 0) 41.90 0.002568 -0.92 40.99 + 65. D(H 11,C 2,C 1,H 9) 43.87 0.001169 -0.55 43.32 + 66. D(H 11,C 2,C 1,C 0) 165.99 0.002240 -0.50 165.48 + 67. D(H 11,C 2,C 1,H 10) -75.68 -0.003045 1.26 -74.42 + 68. D(C 4,C 3,C 2,H 12) -67.98 -0.001231 0.92 -67.07 + 69. D(C 4,C 3,C 2,C 1) 174.19 0.002034 -0.11 174.08 + 70. D(C 6,C 3,C 2,C 1) -67.49 -0.004374 3.36 -64.13 + 71. D(C 4,C 3,C 2,H 11) 54.10 0.006133 -1.62 52.48 + 72. D(C 6,C 3,C 2,H 12) 50.33 -0.007639 4.39 54.72 + 73. D(C 6,C 3,C 2,H 11) 172.42 -0.000275 1.86 174.27 + 74. D(H 14,C 4,C 3,C 6) 60.00 0.003247 -1.60 58.40 + 75. D(H 14,C 4,C 3,C 2) 177.59 -0.002771 1.79 179.37 + 76. D(C 5,C 4,C 3,H 13) 121.58 -0.002310 1.02 122.60 + 77. D(C 5,C 4,C 3,C 6) -120.00 0.002822 -0.86 -120.86 + 78. D(C 5,C 4,C 3,C 2) -2.41 -0.003196 2.53 0.11 + 79. D(H 16,C 5,C 4,H 14) -0.00 0.000285 0.02 0.01 + 80. D(H 16,C 5,C 4,C 3) -180.00 0.000713 -0.73 -180.73 + 81. D(H 15,C 5,C 4,H 14) 180.00 0.000028 0.20 180.20 + 82. D(H 15,C 5,C 4,C 3) 0.00 0.000455 -0.55 -0.55 + 83. D(H 17,C 6,C 3,C 2) -176.79 0.008039 -3.92 -180.71 + 84. D(C 7,C 6,C 3,H 13) -60.09 -0.000246 -1.69 -61.78 + 85. D(C 7,C 6,C 3,C 4) -177.82 -0.002019 -0.59 -178.41 + 86. D(H 17,C 6,C 3,C 4) -53.97 -0.001866 -0.27 -54.24 + 87. D(C 7,C 6,C 3,C 2) 59.36 0.007886 -4.24 55.13 + 88. D(H 17,C 6,C 3,H 13) 63.76 -0.000093 -1.37 62.39 + 89. D(H 19,C 7,C 6,H 17) 33.83 0.002555 0.32 34.15 + 90. D(H 19,C 7,C 6,C 3) 153.75 -0.002974 2.23 155.98 + 91. D(C 0,C 7,C 6,H 18) 87.97 -0.009377 4.31 92.29 + 92. D(C 0,C 7,C 6,H 17) -146.17 0.004475 0.12 -146.05 + 93. D(C 0,C 7,C 6,C 3) -26.25 -0.001054 2.03 -24.22 + 94. D(H 19,C 7,C 0,H 8) -0.00 0.000841 -0.47 -0.47 + 95. D(H 19,C 7,C 0,C 1) 180.00 0.001250 -0.06 179.94 + 96. D(C 6,C 7,C 0,H 8) 180.00 -0.001165 -0.26 179.74 + 97. D(C 6,C 7,C 0,C 1) -0.00 -0.000757 0.15 0.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.737 %) +Internal coordinates : 0.000 s ( 1.074 %) +B/P matrices and projection : 0.001 s (27.563 %) +Hessian update/contruction : 0.000 s ( 9.546 %) +Making the step : 0.001 s (45.457 %) +Converting the step to Cartesian: 0.000 s ( 2.977 %) +Storing new data : 0.000 s ( 0.890 %) +Checking convergence : 0.000 s ( 0.767 %) +Final printing : 0.000 s (10.988 %) +Total time : 0.003 s + +Time for energy+gradient : 6.465 s +Time for complete geometry iter : 7.051 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.270594 0.343840 -0.122351 + C -1.671942 -1.013010 -0.323670 + C -0.144673 -0.976684 -0.502181 + C 0.482080 0.018068 0.463536 + C 1.988439 0.058852 0.496964 + C 2.798368 -0.701968 -0.250235 + C -0.047285 1.430238 0.076047 + C -1.555118 1.467308 0.062689 + H -3.370329 0.425749 -0.119126 + H -1.929938 -1.662881 0.545167 + H -2.134753 -1.461089 -1.233217 + H 0.243194 -2.008822 -0.380062 + H 0.071405 -0.665413 -1.546970 + H 0.123342 -0.207500 1.494401 + H 2.445697 0.785737 1.187841 + H 2.410062 -1.444550 -0.962034 + H 3.895031 -0.626407 -0.197645 + H 0.387887 2.170024 0.776546 + H 0.327476 1.625611 -0.952144 + H -2.048351 2.442898 0.205763 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.290801 0.649763 -0.231210 + 1 C 6.0000 0 12.011 -3.159513 -1.914311 -0.611648 + 2 C 6.0000 0 12.011 -0.273393 -1.845665 -0.948985 + 3 C 6.0000 0 12.011 0.910999 0.034143 0.875956 + 4 C 6.0000 0 12.011 3.757606 0.111214 0.939126 + 5 C 6.0000 0 12.011 5.288148 -1.326527 -0.472875 + 6 C 6.0000 0 12.011 -0.089356 2.702759 0.143707 + 7 C 6.0000 0 12.011 -2.938748 2.772811 0.118466 + 8 H 1.0000 0 1.008 -6.368998 0.804550 -0.225116 + 9 H 1.0000 0 1.008 -3.647054 -3.142390 1.030216 + 10 H 1.0000 0 1.008 -4.034099 -2.761058 -2.330443 + 11 H 1.0000 0 1.008 0.459571 -3.796123 -0.718213 + 12 H 1.0000 0 1.008 0.134936 -1.257449 -2.923349 + 13 H 1.0000 0 1.008 0.233083 -0.392119 2.824009 + 14 H 1.0000 0 1.008 4.621698 1.484828 2.244694 + 15 H 1.0000 0 1.008 4.554357 -2.729804 -1.817981 + 16 H 1.0000 0 1.008 7.360543 -1.183737 -0.373495 + 17 H 1.0000 0 1.008 0.733001 4.100751 1.467460 + 18 H 1.0000 0 1.008 0.618841 3.071959 -1.799291 + 19 H 1.0000 0 1.008 -3.870822 4.616408 0.388836 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.496648050240 0.00000000 0.00000000 + C 2 1 0 1.538095067605 113.04038448 0.00000000 + C 3 2 1 1.521499357995 110.53675248 40.97308019 + C 4 3 2 1.507282158296 116.32397160 174.07450087 + C 5 4 3 1.339080227869 125.22020078 0.12071371 + C 4 3 2 1.557113296062 107.15435648 295.89264243 + C 1 2 3 1.344740384055 124.27086741 351.68000653 + H 1 2 3 1.102785235589 117.81504678 172.09700640 + H 2 1 3 1.115245380972 109.32704449 122.25332159 + H 2 1 3 1.114560222852 107.94764511 239.24295580 + H 3 2 1 1.109352769787 108.20535509 165.48375621 + H 3 2 1 1.111378429691 107.98547937 281.23573890 + H 4 3 2 1.114565438090 108.79280384 52.08736299 + H 5 4 3 1.102160267461 116.51084335 179.38408948 + H 6 5 4 1.099485355170 122.09768139 359.45240831 + H 6 5 4 1.100521167306 122.48271581 179.26796376 + H 7 4 3 1.107861744933 108.34353818 179.29865618 + H 7 4 3 1.111661925556 105.95877983 296.81125199 + H 8 1 2 1.102507803189 121.27242424 179.95638952 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.828254933822 0.00000000 0.00000000 + C 2 1 0 2.906578445708 113.04038448 0.00000000 + C 3 2 1 2.875217099548 110.53675248 40.97308019 + C 4 3 2 2.848350485725 116.32397160 174.07450087 + C 5 4 3 2.530494902020 125.22020078 0.12071371 + C 4 3 2 2.942517689045 107.15435648 295.89264243 + C 1 2 3 2.541191047088 124.27086741 351.68000653 + H 1 2 3 2.083962079795 117.81504678 172.09700640 + H 2 1 3 2.107508342158 109.32704449 122.25332159 + H 2 1 3 2.106213580952 107.94764511 239.24295580 + H 3 2 1 2.096372920804 108.20535509 165.48375621 + H 3 2 1 2.100200863264 107.98547937 281.23573890 + H 4 3 2 2.106223436323 108.79280384 52.08736299 + H 5 4 3 2.082781061190 116.51084335 179.38408948 + H 6 5 4 2.077726209529 122.09768139 359.45240831 + H 6 5 4 2.079683610791 122.48271581 179.26796376 + H 7 4 3 2.093555292172 108.34353818 179.29865618 + H 7 4 3 2.100736592808 105.95877983 296.81125199 + H 8 1 2 2.083437808538 121.27242424 179.95638952 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3396 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8831 + la=0 lb=0: 1125 shell pairs + la=1 lb=0: 1274 shell pairs + la=1 lb=1: 388 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 211 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.89 + MB left = 4088.11 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 361.693734997641 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.706e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86230 +Total number of batches ... 1357 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4312 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3752287998377710 0.00e+00 1.66e-03 1.46e-02 1.71e-02 0.700 0.2 + 2 -311.3765441388551949 -1.32e-03 1.44e-03 1.27e-02 1.31e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -311.3774962823522969 -9.52e-04 1.08e-03 8.90e-03 9.40e-03 0.700 0.2 + 4 -311.3781566747354077 -6.60e-04 2.61e-03 2.17e-02 6.64e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3797105734207094 -1.55e-03 1.26e-04 8.44e-04 6.49e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -311.3797137723474293 -3.20e-06 9.82e-05 7.63e-04 9.82e-05 0.4 + 7 -311.3797128636265938 9.09e-07 6.27e-05 4.31e-04 1.92e-04 0.2 + 8 -311.3797145008930443 -1.64e-06 3.32e-05 3.82e-04 1.02e-04 0.1 + 9 -311.3797142167108518 2.84e-07 2.33e-05 2.63e-04 2.08e-04 0.1 + 10 -311.3797145667966220 -3.50e-07 4.81e-06 3.57e-05 5.83e-06 0.1 + 11 -311.3797145656660064 1.13e-09 3.12e-06 3.19e-05 1.56e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.37971456737245 Eh -8473.07280 eV + +Components: +Nuclear Repulsion : 361.69373499764134 Eh 9842.18690 eV +Electronic Energy : -673.07344956501379 Eh -18315.25969 eV +One Electron Energy: -1135.26787261021468 Eh -30892.20934 eV +Two Electron Energy: 462.19442304520089 Eh 12576.94965 eV + +Virial components: +Potential Energy : -619.00483026077006 Eh -16843.97776 eV +Kinetic Energy : 307.62511569339762 Eh 8370.90497 eV +Virial Ratio : 2.01220511161942 + +DFT components: +N(Alpha) : 29.999959503876 electrons +N(Beta) : 29.999959503876 electrons +N(Total) : 59.999919007752 electrons +E(X) : -45.352512062702 Eh +E(C) : -1.969917573673 Eh +E(XC) : -47.322429636375 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1306e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1869e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1153e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.4941e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5613e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7068e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018953379 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.398667946823 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000435701 0.000040958 -0.000021751 + 2 C : -0.000325837 -0.000313931 -0.000073291 + 3 C : -0.000043827 -0.000301397 -0.000145751 + 4 C : 0.000126999 0.000009546 0.000133449 + 5 C : 0.000454782 0.000011277 0.000154206 + 6 C : 0.000513527 -0.000165615 -0.000058111 + 7 C : 0.000018668 0.000398890 0.000027785 + 8 C : -0.000291854 0.000376385 0.000022887 + 9 H : -0.000119922 0.000016571 -0.000001312 + 10 H : -0.000088921 -0.000097544 0.000009686 + 11 H : -0.000081084 -0.000082900 -0.000047632 + 12 H : -0.000011203 -0.000132355 -0.000022876 + 13 H : -0.000017755 -0.000069445 -0.000085125 + 14 H : 0.000033265 -0.000008175 0.000081683 + 15 H : 0.000111241 0.000012466 0.000051145 + 16 H : 0.000126463 -0.000045760 -0.000027048 + 17 H : 0.000090374 -0.000017680 -0.000010837 + 18 H : 0.000011315 0.000132304 0.000040342 + 19 H : 0.000001151 0.000129527 -0.000036528 + 20 H : -0.000071681 0.000106879 0.000009079 + +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 ... 0.0012828974 +RMS gradient ... 0.0001656213 +MAX gradient ... 0.0005135267 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008520326 -0.006085154 -0.002656856 + 2 C : -0.001787640 0.000552092 0.003208625 + 3 C : 0.006696000 0.006096849 0.001703192 + 4 C : -0.004109718 -0.010376426 0.002647394 + 5 C : 0.002836090 0.005400295 0.000594110 + 6 C : -0.005812979 0.003378242 0.004325447 + 7 C : 0.001208717 0.009496674 -0.005715417 + 8 C : -0.007440094 -0.000656593 -0.000614697 + 9 H : 0.001391600 0.002128059 0.000041508 + 10 H : 0.002638320 0.001041496 0.002300742 + 11 H : 0.000574427 0.003674794 -0.003836846 + 12 H : -0.003113231 -0.000981629 -0.000484454 + 13 H : -0.003261300 0.000355719 -0.000264415 + 14 H : 0.000697977 -0.000749308 -0.000956776 + 15 H : 0.001136338 -0.002181938 -0.002117059 + 16 H : 0.001161467 0.001050968 0.000796813 + 17 H : -0.000461672 -0.001434984 -0.001323684 + 18 H : 0.001143957 -0.004684656 0.002480612 + 19 H : -0.003626862 -0.006583835 -0.001214668 + 20 H : 0.001608279 0.000559332 0.001086428 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0004523335 0.0001861942 0.0001479860 + +Norm of the Cartesian gradient ... 0.0284616728 +RMS gradient ... 0.0036743862 +MAX gradient ... 0.0103764260 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.917 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.039 sec ( 4.3%) +RI-J Coulomb gradient .... 0.222 sec ( 24.2%) +XC gradient .... 0.617 sec ( 67.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.398667947 Eh +Current gradient norm .... 0.028461673 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 .... 0.975118321 +Lowest eigenvalues of augmented Hessian: + -0.003469952 0.015726747 0.016061154 0.021640591 0.026373002 +Length of the computed step .... 0.227341689 +The final length of the internal step .... 0.227341689 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0230830513 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0481186931 RMS(Int)= 0.8969928898 + Iter 5: RMS(Cart)= 0.0000000380 RMS(Int)= 0.0000000320 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001824647 +Previously predicted energy change .... -0.013556675 +Actually observed energy change .... -0.014639621 +Ratio of predicted to observed change .... 1.079882911 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0146396213 0.0000050000 NO + RMS gradient 0.0024082104 0.0001000000 NO + MAX gradient 0.0075325368 0.0003000000 NO + RMS step 0.0230830513 0.0020000000 NO + MAX step 0.0833802232 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0099 Max(Angles) 2.57 + Max(Dihed) 4.78 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) 1.4966 -0.006073 0.0087 1.5054 + 2. B(C 2,C 1) 1.5381 -0.004273 0.0065 1.5446 + 3. B(C 3,C 2) 1.5215 -0.005351 0.0099 1.5314 + 4. B(C 4,C 3) 1.5073 -0.000924 0.0028 1.5100 + 5. B(C 5,C 4) 1.3391 -0.006918 0.0069 1.3460 + 6. B(C 6,C 3) 1.5571 0.000193 0.0009 1.5580 + 7. B(C 7,C 0) 1.3447 -0.004793 0.0051 1.3498 + 8. B(C 7,C 6) 1.5083 -0.001341 0.0043 1.5126 + 9. B(H 8,C 0) 1.1028 -0.001230 0.0030 1.1058 + 10. B(H 9,C 1) 1.1152 0.000578 -0.0014 1.1138 + 11. B(H 10,C 1) 1.1146 0.001412 -0.0033 1.1112 + 12. B(H 11,C 2) 1.1094 -0.000226 0.0005 1.1099 + 13. B(H 12,C 2) 1.1114 -0.000291 0.0005 1.1119 + 14. B(H 13,C 3) 1.1146 -0.000958 0.0022 1.1167 + 15. B(H 14,C 4) 1.1022 -0.002293 0.0050 1.1071 + 16. B(H 15,C 5) 1.0995 -0.001637 0.0032 1.1027 + 17. B(H 16,C 5) 1.1005 -0.000622 0.0017 1.1022 + 18. B(H 17,C 6) 1.1079 -0.001114 0.0025 1.1103 + 19. B(H 18,C 6) 1.1117 -0.001249 0.0026 1.1143 + 20. B(H 19,C 7) 1.1025 -0.000083 0.0002 1.1027 + 21. A(C 7,C 0,H 8) 117.91 -0.003685 0.67 118.59 + 22. A(C 1,C 0,H 8) 117.82 0.000918 -0.28 117.53 + 23. A(C 1,C 0,C 7) 124.27 0.002767 -0.39 123.88 + 24. A(H 9,C 1,H 10) 107.78 0.003514 -1.71 106.08 + 25. A(C 0,C 1,H 9) 109.33 0.001545 -0.24 109.09 + 26. A(C 0,C 1,H 10) 107.95 -0.002690 0.90 108.85 + 27. A(C 0,C 1,C 2) 113.04 0.000529 0.00 113.04 + 28. A(C 2,C 1,H 9) 109.50 -0.001920 0.53 110.03 + 29. A(C 2,C 1,H 10) 109.09 -0.000809 0.44 109.54 + 30. A(C 1,C 2,H 12) 107.99 -0.002362 0.79 108.77 + 31. A(C 3,C 2,H 12) 109.48 0.002183 -0.58 108.90 + 32. A(H 11,C 2,H 12) 107.22 0.000562 -0.53 106.69 + 33. A(C 3,C 2,H 11) 113.23 0.002122 -1.03 112.20 + 34. A(C 1,C 2,C 3) 110.54 -0.000957 0.67 111.21 + 35. A(C 1,C 2,H 11) 108.21 -0.001751 0.80 109.00 + 36. A(C 2,C 3,C 4) 116.32 0.002198 -0.67 115.65 + 37. A(C 4,C 3,C 6) 108.71 -0.002288 1.18 109.89 + 38. A(C 6,C 3,H 13) 107.72 0.002118 -0.90 106.81 + 39. A(C 4,C 3,H 13) 107.86 -0.000925 -0.28 107.57 + 40. A(C 2,C 3,H 13) 108.79 0.000803 -0.68 108.11 + 41. A(C 2,C 3,C 6) 107.15 -0.001814 1.37 108.52 + 42. A(C 5,C 4,H 14) 118.27 0.000286 -0.02 118.25 + 43. A(C 3,C 4,H 14) 116.51 0.005061 -1.06 115.45 + 44. A(C 3,C 4,C 5) 125.22 -0.005344 1.07 126.29 + 45. A(H 15,C 5,H 16) 115.42 -0.001753 0.40 115.82 + 46. A(C 4,C 5,H 16) 122.48 0.002209 -0.47 122.01 + 47. A(C 4,C 5,H 15) 122.10 -0.000456 0.07 122.17 + 48. A(C 7,C 6,H 17) 112.45 0.001509 -0.94 111.51 + 49. A(C 3,C 6,H 17) 108.34 -0.003549 1.19 109.54 + 50. A(H 17,C 6,H 18) 109.58 0.007533 -2.57 107.00 + 51. A(C 3,C 6,C 7) 111.37 0.000999 0.51 111.88 + 52. A(C 7,C 6,H 18) 108.93 -0.003954 0.83 109.77 + 53. A(C 3,C 6,H 18) 105.96 -0.002584 1.14 107.10 + 54. A(C 6,C 7,H 19) 117.89 0.000030 -0.18 117.71 + 55. A(C 0,C 7,C 6) 120.83 -0.003754 1.11 121.94 + 56. A(C 0,C 7,H 19) 121.27 0.003728 -0.93 120.34 + 57. D(H 9,C 1,C 0,H 8) -65.65 -0.000722 -0.27 -65.92 + 58. D(C 2,C 1,C 0,H 8) 172.10 0.000263 -0.77 171.32 + 59. D(C 2,C 1,C 0,C 7) -8.32 0.000257 -1.03 -9.35 + 60. D(H 10,C 1,C 0,C 7) -129.08 0.002790 -2.17 -131.25 + 61. D(H 9,C 1,C 0,C 7) 113.93 -0.000728 -0.52 113.41 + 62. D(C 3,C 2,C 1,H 9) -81.18 0.000672 -0.15 -81.33 + 63. D(C 3,C 2,C 1,H 10) 161.08 -0.001993 1.34 162.42 + 64. D(C 3,C 2,C 1,C 0) 40.97 0.001627 -0.08 40.89 + 65. D(H 11,C 2,C 1,H 9) 43.33 0.001512 -0.49 42.84 + 66. D(H 11,C 2,C 1,C 0) 165.48 0.002467 -0.42 165.07 + 67. D(H 11,C 2,C 1,H 10) -74.41 -0.001153 1.01 -73.41 + 68. D(C 4,C 3,C 2,H 12) -67.09 -0.000267 0.91 -66.18 + 69. D(C 4,C 3,C 2,C 1) 174.07 0.001863 -0.11 173.96 + 70. D(C 6,C 3,C 2,C 1) -64.11 -0.001046 1.94 -62.16 + 71. D(C 4,C 3,C 2,H 11) 52.48 0.003341 -0.94 51.55 + 72. D(C 6,C 3,C 2,H 12) 54.73 -0.003175 2.97 57.69 + 73. D(C 6,C 3,C 2,H 11) 174.30 0.000432 1.12 175.42 + 74. D(H 14,C 4,C 3,C 6) 58.39 0.001187 -0.59 57.80 + 75. D(H 14,C 4,C 3,C 2) 179.38 -0.001459 1.58 180.97 + 76. D(C 5,C 4,C 3,H 13) 122.60 0.000066 0.41 123.01 + 77. D(C 5,C 4,C 3,C 6) -120.87 0.000857 -0.16 -121.04 + 78. D(C 5,C 4,C 3,C 2) 0.12 -0.001789 2.01 2.13 + 79. D(H 16,C 5,C 4,H 14) 0.02 -0.000143 0.19 0.21 + 80. D(H 16,C 5,C 4,C 3) 179.27 0.000223 -0.24 179.03 + 81. D(H 15,C 5,C 4,H 14) -179.80 -0.000068 0.08 -179.72 + 82. D(H 15,C 5,C 4,C 3) -0.55 0.000298 -0.35 -0.90 + 83. D(H 17,C 6,C 3,C 2) 179.30 0.001970 -3.62 175.68 + 84. D(C 7,C 6,C 3,H 13) -61.78 0.000796 -3.06 -64.84 + 85. D(C 7,C 6,C 3,C 4) -178.40 0.001952 -2.89 -181.29 + 86. D(H 17,C 6,C 3,C 4) -54.22 0.002048 -2.95 -57.17 + 87. D(C 7,C 6,C 3,C 2) 55.12 0.001874 -3.56 51.56 + 88. D(H 17,C 6,C 3,H 13) 62.39 0.000892 -3.11 59.28 + 89. D(H 19,C 7,C 6,H 17) 34.17 0.001198 1.27 35.44 + 90. D(H 19,C 7,C 6,C 3) 155.99 -0.001599 2.53 158.52 + 91. D(C 0,C 7,C 6,H 18) 92.30 -0.005406 4.78 97.08 + 92. D(C 0,C 7,C 6,H 17) -146.03 0.002369 1.41 -144.62 + 93. D(C 0,C 7,C 6,C 3) -24.21 -0.000427 2.67 -21.54 + 94. D(H 19,C 7,C 0,H 8) -0.46 0.000656 -0.51 -0.97 + 95. D(H 19,C 7,C 0,C 1) 179.96 0.000644 -0.26 179.70 + 96. D(C 6,C 7,C 0,H 8) 179.75 -0.000547 -0.66 179.09 + 97. D(C 6,C 7,C 0,C 1) 0.16 -0.000559 -0.41 -0.24 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.441 %) +Internal coordinates : 0.000 s ( 1.053 %) +B/P matrices and projection : 0.002 s (58.305 %) +Hessian update/contruction : 0.000 s (11.808 %) +Making the step : 0.001 s (16.512 %) +Converting the step to Cartesian: 0.000 s ( 2.229 %) +Storing new data : 0.000 s ( 0.955 %) +Checking convergence : 0.000 s ( 0.784 %) +Final printing : 0.000 s ( 7.839 %) +Total time : 0.004 s + +Time for energy+gradient : 6.104 s +Time for complete geometry iter : 6.665 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.287109 0.348324 -0.144100 + C -1.685127 -1.020408 -0.319675 + C -0.150400 -0.986964 -0.490021 + C 0.490124 0.028207 0.461011 + C 1.999994 0.042477 0.478853 + C 2.812902 -0.714752 -0.281025 + C -0.049890 1.445263 0.104937 + C -1.561227 1.470604 0.046192 + H -3.389875 0.428077 -0.162597 + H -1.958534 -1.653757 0.554830 + H -2.146959 -1.504668 -1.206830 + H 0.252791 -2.010538 -0.343345 + H 0.086895 -0.698181 -1.537220 + H 0.142999 -0.199076 1.497816 + H 2.460714 0.765835 1.178990 + H 2.423662 -1.451994 -1.002727 + H 3.910581 -0.635200 -0.220955 + H 0.341356 2.186939 0.832711 + H 0.370010 1.714298 -0.891550 + H -2.062908 2.445515 0.164025 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.322010 0.658238 -0.272310 + 1 C 6.0000 0 12.011 -3.184429 -1.928291 -0.604097 + 2 C 6.0000 0 12.011 -0.284215 -1.865091 -0.926005 + 3 C 6.0000 0 12.011 0.926200 0.053303 0.871185 + 4 C 6.0000 0 12.011 3.779441 0.080269 0.904900 + 5 C 6.0000 0 12.011 5.315614 -1.350686 -0.531061 + 6 C 6.0000 0 12.011 -0.094278 2.731151 0.198302 + 7 C 6.0000 0 12.011 -2.950292 2.779039 0.087291 + 8 H 1.0000 0 1.008 -6.405934 0.808947 -0.307264 + 9 H 1.0000 0 1.008 -3.701092 -3.125148 1.048476 + 10 H 1.0000 0 1.008 -4.057165 -2.843410 -2.280578 + 11 H 1.0000 0 1.008 0.477705 -3.799366 -0.648828 + 12 H 1.0000 0 1.008 0.164209 -1.319372 -2.904925 + 13 H 1.0000 0 1.008 0.270228 -0.376199 2.830462 + 14 H 1.0000 0 1.008 4.650076 1.447219 2.227968 + 15 H 1.0000 0 1.008 4.580058 -2.743871 -1.894879 + 16 H 1.0000 0 1.008 7.389927 -1.200354 -0.417545 + 17 H 1.0000 0 1.008 0.645069 4.132715 1.573595 + 18 H 1.0000 0 1.008 0.699218 3.239554 -1.684785 + 19 H 1.0000 0 1.008 -3.898330 4.621355 0.309963 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505534993895 0.00000000 0.00000000 + C 2 1 0 1.544514306574 112.98490166 0.00000000 + C 3 2 1 1.531438241961 111.19002055 40.88075845 + C 4 3 2 1.510042893574 115.58209331 173.99663845 + C 5 4 3 1.345967300636 126.29207344 2.09676561 + C 4 3 2 1.557707227123 108.42613458 297.89222502 + C 1 2 3 1.350047564355 123.86269611 350.65338681 + H 1 2 3 1.105799897300 117.53988954 171.33748832 + H 2 1 3 1.113840189092 109.10142003 122.74934076 + H 2 1 3 1.111234003845 108.85134717 238.08937508 + H 3 2 1 1.109856397231 109.05250027 165.07789997 + H 3 2 1 1.111904233178 108.75717099 281.01253261 + H 4 3 2 1.116744483228 108.15763848 53.39320133 + H 5 4 3 1.107114774318 115.45127575 180.94067701 + H 6 5 4 1.102672294391 122.17153769 359.09781042 + H 6 5 4 1.102196386398 122.01279382 179.02783240 + H 7 4 3 1.110320221503 109.61391523 175.66070965 + H 7 4 3 1.114307877338 107.06288650 291.36626352 + H 8 1 2 1.102732847290 120.35679676 179.73474079 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845048823497 0.00000000 0.00000000 + C 2 1 0 2.918709049348 112.98490166 0.00000000 + C 3 2 1 2.893998868320 111.19002055 40.88075845 + C 4 3 2 2.853567519330 115.58209331 173.99663845 + C 5 4 3 2.543509583415 126.29207344 2.09676561 + C 4 3 2 2.943640056092 108.42613458 297.89222502 + C 1 2 3 2.551220164399 123.86269611 350.65338681 + H 1 2 3 2.089658964816 117.53988954 171.33748832 + H 2 1 3 2.104852914339 109.10142003 122.74934076 + H 2 1 3 2.099927937968 108.85134717 238.08937508 + H 3 2 1 2.097324638747 109.05250027 165.07789997 + H 3 2 1 2.101194487854 108.75717099 281.01253261 + H 4 3 2 2.110341234868 108.15763848 53.39320133 + H 5 4 3 2.092143722279 115.45127575 180.94067701 + H 6 5 4 2.083748651861 122.17153769 359.09781042 + H 6 5 4 2.082849316091 122.01279382 179.02783240 + H 7 4 3 2.098201139595 109.61391523 175.66070965 + H 7 4 3 2.105736717040 107.06288650 291.36626352 + H 8 1 2 2.083863080257 120.35679676 179.73474079 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3389 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8800 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1272 shell pairs + la=1 lb=1: 385 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.876808815431 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.928e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86263 +Total number of batches ... 1358 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4313 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.5 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 -311.3805569479463884 0.00e+00 7.03e-04 4.72e-03 1.27e-02 0.700 0.1 + 2 -311.3810199833560546 -4.63e-04 6.32e-04 4.33e-03 9.81e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3813740530717951 -3.54e-04 4.83e-04 3.30e-03 7.11e-03 0.700 0.1 + 4 -311.3816246049163965 -2.51e-04 1.18e-03 7.96e-03 5.05e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3822123710142478 -5.88e-04 4.42e-05 2.00e-04 1.14e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3822127769466306 -4.06e-07 4.03e-05 1.78e-04 6.57e-05 0.2 + 7 -311.3822127973666056 -2.04e-08 1.84e-05 1.14e-04 4.24e-05 0.1 + 8 -311.3822129258594487 -1.28e-07 7.66e-06 4.25e-05 1.08e-05 0.1 + 9 -311.3822129232544285 2.61e-09 3.99e-06 4.39e-05 2.44e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38221293026993 Eh -8473.14078 eV + +Components: +Nuclear Repulsion : 359.87680881543145 Eh 9792.74582 eV +Electronic Energy : -671.25902174570138 Eh -18265.88660 eV +One Electron Energy: -1131.66190766488876 Eh -30794.08605 eV +Two Electron Energy: 460.40288591918738 Eh 12528.19945 eV + +Virial components: +Potential Energy : -618.88713886669245 Eh -16840.77522 eV +Kinetic Energy : 307.50492593642252 Eh 8367.63444 eV +Virial Ratio : 2.01260886140942 + +DFT components: +N(Alpha) : 29.999956233565 electrons +N(Beta) : 29.999956233565 electrons +N(Total) : 59.999912467130 electrons +E(X) : -45.325106146322 Eh +E(C) : -1.967366325814 Eh +E(XC) : -47.292472472135 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.6050e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3883e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9898e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1360e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4371e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1809e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018821535 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401034465547 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000438496 0.000040585 -0.000027368 + 2 C : -0.000325280 -0.000315621 -0.000071527 + 3 C : -0.000044264 -0.000308279 -0.000139457 + 4 C : 0.000130235 0.000011690 0.000136332 + 5 C : 0.000451325 0.000005195 0.000148905 + 6 C : 0.000507589 -0.000164254 -0.000065213 + 7 C : 0.000020195 0.000406212 0.000039017 + 8 C : -0.000289430 0.000377186 0.000019436 + 9 H : -0.000118259 0.000016487 -0.000003601 + 10 H : -0.000089062 -0.000097055 0.000010345 + 11 H : -0.000079623 -0.000082550 -0.000046969 + 12 H : -0.000010700 -0.000130265 -0.000020240 + 13 H : -0.000016233 -0.000070851 -0.000084938 + 14 H : 0.000035587 -0.000007537 0.000082720 + 15 H : 0.000110920 0.000011282 0.000049871 + 16 H : 0.000124830 -0.000044999 -0.000029619 + 17 H : 0.000088677 -0.000017460 -0.000011765 + 18 H : 0.000009204 0.000131804 0.000042606 + 19 H : 0.000003732 0.000133137 -0.000035259 + 20 H : -0.000070946 0.000105293 0.000006725 + +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 ... 0.0012832945 +RMS gradient ... 0.0001656726 +MAX gradient ... 0.0005075886 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002457424 -0.004275530 -0.001730439 + 2 C : -0.003869629 -0.002965014 0.001207111 + 3 C : 0.006025554 0.001532455 0.000229032 + 4 C : -0.001255290 -0.005141163 0.001749023 + 5 C : -0.000376109 0.003200245 0.001806260 + 6 C : -0.000118615 0.000255711 0.000800012 + 7 C : 0.001015040 0.007259064 -0.002041066 + 8 C : -0.004812495 0.003290013 0.000355498 + 9 H : -0.000958307 0.001186787 0.000146987 + 10 H : 0.001049296 0.000879437 0.000278700 + 11 H : 0.000688472 0.002117873 -0.000812095 + 12 H : -0.001553718 -0.000974890 -0.000841272 + 13 H : -0.001232517 0.000108649 -0.000064123 + 14 H : -0.000139734 -0.000474452 -0.000073049 + 15 H : 0.001212159 0.000077771 0.000036512 + 16 H : 0.000298876 -0.000441366 -0.000499160 + 17 H : 0.000786440 -0.000896654 -0.001042067 + 18 H : 0.000944892 -0.001498219 0.000708329 + 19 H : -0.000909538 -0.003426614 -0.000915333 + 20 H : 0.000747800 0.000185896 0.000701139 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003154604 0.0000047740 0.0001111898 + +Norm of the Cartesian gradient ... 0.0163432818 +RMS gradient ... 0.0021099086 +MAX gradient ... 0.0072590641 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.767 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.8%) +RI-J Coulomb gradient .... 0.165 sec ( 21.5%) +XC gradient .... 0.526 sec ( 68.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.401034466 Eh +Current gradient norm .... 0.016343282 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 .... 0.977665192 +Lowest eigenvalues of augmented Hessian: + -0.001273748 0.014183956 0.016027898 0.019914291 0.026209600 +Length of the computed step .... 0.214969745 +The final length of the internal step .... 0.214969745 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0218268706 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0423412053 RMS(Int)= 0.0219148627 + Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000187 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000666305 +Previously predicted energy change .... -0.001824647 +Actually observed energy change .... -0.002366519 +Ratio of predicted to observed change .... 1.296973523 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0023665187 0.0000050000 NO + RMS gradient 0.0010959410 0.0001000000 NO + MAX gradient 0.0036117676 0.0003000000 NO + RMS step 0.0218268706 0.0020000000 NO + MAX step 0.0840659622 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0066 Max(Angles) 1.90 + Max(Dihed) 4.82 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) 1.5055 -0.000338 0.0023 1.5078 + 2. B(C 2,C 1) 1.5445 0.001942 -0.0027 1.5418 + 3. B(C 3,C 2) 1.5314 -0.000222 0.0040 1.5355 + 4. B(C 4,C 3) 1.5100 0.001835 -0.0014 1.5087 + 5. B(C 5,C 4) 1.3460 0.001611 0.0009 1.3468 + 6. B(C 6,C 3) 1.5577 0.003612 -0.0066 1.5511 + 7. B(C 7,C 0) 1.3500 0.001765 -0.0000 1.3500 + 8. B(C 7,C 6) 1.5127 0.002692 -0.0024 1.5103 + 9. B(H 8,C 0) 1.1058 0.001039 -0.0008 1.1050 + 10. B(H 9,C 1) 1.1138 -0.000535 0.0009 1.1147 + 11. B(H 10,C 1) 1.1112 -0.000564 0.0004 1.1117 + 12. B(H 11,C 2) 1.1099 0.000225 -0.0004 1.1095 + 13. B(H 12,C 2) 1.1119 -0.000179 0.0005 1.1124 + 14. B(H 13,C 3) 1.1167 0.000072 0.0006 1.1173 + 15. B(H 14,C 4) 1.1071 0.000579 0.0006 1.1078 + 16. B(H 15,C 5) 1.1027 0.000517 -0.0005 1.1021 + 17. B(H 16,C 5) 1.1022 0.000661 -0.0006 1.1016 + 18. B(H 17,C 6) 1.1103 -0.000206 0.0013 1.1116 + 19. B(H 18,C 6) 1.1143 -0.000346 0.0016 1.1159 + 20. B(H 19,C 7) 1.1027 -0.000101 0.0004 1.1031 + 21. A(C 7,C 0,H 8) 118.59 -0.001827 0.58 119.17 + 22. A(C 1,C 0,H 8) 117.54 0.000528 -0.22 117.32 + 23. A(C 1,C 0,C 7) 123.86 0.001300 -0.36 123.50 + 24. A(H 9,C 1,H 10) 106.08 0.001478 -1.24 104.84 + 25. A(C 0,C 1,H 9) 109.10 0.000607 -0.11 108.99 + 26. A(C 0,C 1,H 10) 108.85 -0.001309 0.72 109.57 + 27. A(C 0,C 1,C 2) 112.98 0.000318 -0.12 112.87 + 28. A(C 2,C 1,H 9) 110.05 -0.000756 0.35 110.40 + 29. A(C 2,C 1,H 10) 109.53 -0.000267 0.34 109.88 + 30. A(C 1,C 2,H 12) 108.76 -0.000941 0.62 109.38 + 31. A(C 3,C 2,H 12) 108.87 0.000759 -0.31 108.56 + 32. A(H 11,C 2,H 12) 106.65 0.000079 -0.26 106.39 + 33. A(C 3,C 2,H 11) 112.17 0.001465 -1.12 111.04 + 34. A(C 1,C 2,C 3) 111.19 -0.000260 0.44 111.63 + 35. A(C 1,C 2,H 11) 109.05 -0.001149 0.67 109.73 + 36. A(C 2,C 3,C 4) 115.58 0.000611 -0.45 115.14 + 37. A(C 4,C 3,C 6) 109.92 -0.000687 0.70 110.62 + 38. A(C 6,C 3,H 13) 106.83 0.000703 -0.63 106.21 + 39. A(C 4,C 3,H 13) 107.56 -0.000275 -0.29 107.27 + 40. A(C 2,C 3,H 13) 108.16 0.000274 -0.44 107.72 + 41. A(C 2,C 3,C 6) 108.43 -0.000574 1.07 109.50 + 42. A(C 5,C 4,H 14) 118.25 -0.000094 0.02 118.26 + 43. A(C 3,C 4,H 14) 115.45 0.002139 -0.79 114.66 + 44. A(C 3,C 4,C 5) 126.29 -0.002044 0.77 127.06 + 45. A(H 15,C 5,H 16) 115.82 -0.001354 0.45 116.27 + 46. A(C 4,C 5,H 16) 122.01 0.001637 -0.52 121.49 + 47. A(C 4,C 5,H 15) 122.17 -0.000284 0.07 122.24 + 48. A(C 7,C 6,H 17) 111.49 0.000736 -0.91 110.58 + 49. A(C 3,C 6,H 17) 109.61 -0.001355 0.74 110.35 + 50. A(H 17,C 6,H 18) 106.98 0.003155 -1.90 105.09 + 51. A(C 3,C 6,C 7) 111.75 0.000503 0.42 112.17 + 52. A(C 7,C 6,H 18) 109.74 -0.001100 0.51 110.25 + 53. A(C 3,C 6,H 18) 107.06 -0.001934 1.20 108.27 + 54. A(C 6,C 7,H 19) 117.72 0.000138 -0.17 117.55 + 55. A(C 0,C 7,C 6) 121.92 -0.001985 0.92 122.84 + 56. A(C 0,C 7,H 19) 120.36 0.001847 -0.75 119.61 + 57. D(H 9,C 1,C 0,H 8) -65.91 -0.000052 -0.95 -66.86 + 58. D(C 2,C 1,C 0,H 8) 171.34 0.000260 -1.23 170.10 + 59. D(C 2,C 1,C 0,C 7) -9.35 0.000258 -1.18 -10.53 + 60. D(H 10,C 1,C 0,C 7) -131.26 0.001319 -2.04 -133.29 + 61. D(H 9,C 1,C 0,C 7) 113.40 -0.000054 -0.90 112.51 + 62. D(C 3,C 2,C 1,H 9) -81.34 0.000075 0.44 -80.90 + 63. D(C 3,C 2,C 1,H 10) 162.41 -0.001123 1.54 163.95 + 64. D(C 3,C 2,C 1,C 0) 40.88 0.000528 0.47 41.35 + 65. D(H 11,C 2,C 1,H 9) 42.86 0.000950 -0.21 42.65 + 66. D(H 11,C 2,C 1,C 0) 165.08 0.001404 -0.18 164.90 + 67. D(H 11,C 2,C 1,H 10) -73.40 -0.000248 0.89 -72.51 + 68. D(C 4,C 3,C 2,H 12) -66.20 -0.000201 0.79 -65.42 + 69. D(C 4,C 3,C 2,C 1) 174.00 0.000635 -0.05 173.94 + 70. D(C 6,C 3,C 2,C 1) -62.11 -0.000293 1.36 -60.75 + 71. D(C 4,C 3,C 2,H 11) 51.58 0.001263 -0.47 51.11 + 72. D(C 6,C 3,C 2,H 12) 57.69 -0.001129 2.20 59.89 + 73. D(C 6,C 3,C 2,H 11) 175.48 0.000336 0.94 176.42 + 74. D(H 14,C 4,C 3,C 6) 57.83 0.000331 -0.26 57.57 + 75. D(H 14,C 4,C 3,C 2) -179.06 -0.000536 1.37 -177.69 + 76. D(C 5,C 4,C 3,H 13) 123.02 -0.000045 0.47 123.50 + 77. D(C 5,C 4,C 3,C 6) -121.01 0.000274 -0.06 -121.08 + 78. D(C 5,C 4,C 3,C 2) 2.10 -0.000593 1.57 3.66 + 79. D(H 16,C 5,C 4,H 14) 0.21 -0.000128 0.24 0.46 + 80. D(H 16,C 5,C 4,C 3) 179.03 -0.000048 0.03 179.06 + 81. D(H 15,C 5,C 4,H 14) -179.72 -0.000010 0.03 -179.69 + 82. D(H 15,C 5,C 4,C 3) -0.90 0.000070 -0.18 -1.08 + 83. D(H 17,C 6,C 3,C 2) 175.66 0.001118 -3.61 172.05 + 84. D(C 7,C 6,C 3,H 13) -64.81 0.000403 -2.99 -67.80 + 85. D(C 7,C 6,C 3,C 4) 178.77 0.000693 -2.66 176.11 + 86. D(H 17,C 6,C 3,C 4) -57.12 0.001011 -3.00 -60.12 + 87. D(C 7,C 6,C 3,C 2) 51.55 0.000801 -3.27 48.28 + 88. D(H 17,C 6,C 3,H 13) 59.30 0.000720 -3.33 55.97 + 89. D(H 19,C 7,C 6,H 17) 35.48 0.000214 1.99 37.47 + 90. D(H 19,C 7,C 6,C 3) 158.54 -0.000643 2.61 161.15 + 91. D(C 0,C 7,C 6,H 18) 97.10 -0.002954 4.82 101.91 + 92. D(C 0,C 7,C 6,H 17) -144.56 0.000712 2.17 -142.39 + 93. D(C 0,C 7,C 6,C 3) -21.51 -0.000145 2.79 -18.71 + 94. D(H 19,C 7,C 0,H 8) -0.96 0.000362 -0.38 -1.33 + 95. D(H 19,C 7,C 0,C 1) 179.73 0.000348 -0.42 179.31 + 96. D(C 6,C 7,C 0,H 8) 179.09 -0.000148 -0.57 178.52 + 97. D(C 6,C 7,C 0,C 1) -0.22 -0.000161 -0.61 -0.83 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.788 %) +Internal coordinates : 0.000 s ( 1.036 %) +B/P matrices and projection : 0.001 s (35.240 %) +Hessian update/contruction : 0.000 s (10.240 %) +Making the step : 0.001 s (32.587 %) +Converting the step to Cartesian: 0.000 s ( 3.234 %) +Storing new data : 0.000 s ( 0.995 %) +Checking convergence : 0.000 s ( 1.368 %) +Final printing : 0.000 s (14.469 %) +Total time : 0.002 s + +Time for energy+gradient : 5.396 s +Time for complete geometry iter : 6.066 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.290686 0.351356 -0.164588 + C -1.690216 -1.024039 -0.311542 + C -0.158004 -0.992806 -0.480170 + C 0.493388 0.033796 0.457629 + C 2.002065 0.030651 0.461302 + C 2.814101 -0.718165 -0.309313 + C -0.049763 1.449065 0.130271 + C -1.556363 1.468178 0.026270 + H -3.391915 0.431362 -0.207270 + H -1.971328 -1.639408 0.574403 + H -2.155332 -1.542868 -1.177751 + H 0.258808 -2.007078 -0.311540 + H 0.092112 -0.721845 -1.529650 + H 0.158949 -0.195666 1.498730 + H 2.464028 0.746378 1.169438 + H 2.424959 -1.446637 -1.039121 + H 3.910416 -0.635127 -0.240512 + H 0.299153 2.183248 0.888529 + H 0.407478 1.784985 -0.830581 + H -2.061851 2.444621 0.114787 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.328770 0.663966 -0.311026 + 1 C 6.0000 0 12.011 -3.194045 -1.935154 -0.588729 + 2 C 6.0000 0 12.011 -0.298584 -1.876132 -0.907390 + 3 C 6.0000 0 12.011 0.932367 0.063866 0.864794 + 4 C 6.0000 0 12.011 3.783355 0.057921 0.871734 + 5 C 6.0000 0 12.011 5.317881 -1.357136 -0.584517 + 6 C 6.0000 0 12.011 -0.094038 2.738337 0.246176 + 7 C 6.0000 0 12.011 -2.941099 2.774455 0.049642 + 8 H 1.0000 0 1.008 -6.409790 0.815156 -0.391683 + 9 H 1.0000 0 1.008 -3.725270 -3.098031 1.085463 + 10 H 1.0000 0 1.008 -4.072988 -2.915598 -2.225627 + 11 H 1.0000 0 1.008 0.489076 -3.792828 -0.588725 + 12 H 1.0000 0 1.008 0.174066 -1.364090 -2.890620 + 13 H 1.0000 0 1.008 0.300370 -0.369755 2.832189 + 14 H 1.0000 0 1.008 4.656339 1.410451 2.209917 + 15 H 1.0000 0 1.008 4.582509 -2.733747 -1.963654 + 16 H 1.0000 0 1.008 7.389616 -1.200217 -0.454502 + 17 H 1.0000 0 1.008 0.565318 4.125742 1.679076 + 18 H 1.0000 0 1.008 0.770021 3.373132 -1.569570 + 19 H 1.0000 0 1.008 -3.896335 4.619664 0.216915 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507936262755 0.00000000 0.00000000 + C 2 1 0 1.541779277485 112.82497318 0.00000000 + C 3 2 1 1.535477548791 111.61322334 41.34600312 + C 4 3 2 1.508685431448 115.10750098 173.96857644 + C 5 4 3 1.346838902689 127.06231580 3.63447010 + C 4 3 2 1.550858513299 109.42909340 299.29533818 + C 1 2 3 1.350166757506 123.48161320 349.46773408 + H 1 2 3 1.104955705178 117.33174637 170.11426202 + H 2 1 3 1.114719462831 109.00455009 123.03295036 + H 2 1 3 1.111681610930 109.57337594 237.23555370 + H 3 2 1 1.109466280489 109.76797121 164.90099498 + H 3 2 1 1.112378673723 109.36440334 281.22851234 + H 4 3 2 1.117315319771 107.74640200 54.37072940 + H 5 4 3 1.107760301259 114.65991160 182.28481888 + H 6 5 4 1.102144278659 122.24047533 358.91971849 + H 6 5 4 1.101605699919 121.49206473 179.06287201 + H 7 4 3 1.111630540027 110.41413590 172.03803917 + H 7 4 3 1.115861168246 108.23832370 286.53508686 + H 8 1 2 1.103083686496 119.62495530 179.33915102 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849586564015 0.00000000 0.00000000 + C 2 1 0 2.913540593402 112.82497318 0.00000000 + C 3 2 1 2.901632052000 111.61322334 41.34600312 + C 4 3 2 2.851002287673 115.10750098 173.96857644 + C 5 4 3 2.545156672594 127.06231580 3.63447010 + C 4 3 2 2.930697862595 109.42909340 299.29533818 + C 1 2 3 2.551445406810 123.48161320 349.46773408 + H 1 2 3 2.088063672901 117.33174637 170.11426202 + H 2 1 3 2.106514500903 109.00455009 123.03295036 + H 2 1 3 2.100773792773 109.57337594 237.23555370 + H 3 2 1 2.096587424945 109.76797121 164.90099498 + H 3 2 1 2.102091050550 109.36440334 281.22851234 + H 4 3 2 2.111419959601 107.74640200 54.37072940 + H 5 4 3 2.093363591409 114.65991160 182.28481888 + H 6 5 4 2.082750846733 122.24047533 358.91971849 + H 6 5 4 2.081733080414 121.49206473 179.06287201 + H 7 4 3 2.100677282754 110.41413590 172.03803917 + H 7 4 3 2.108672011462 108.23832370 286.53508686 + H 8 1 2 2.084526070274 119.62495530 179.33915102 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3387 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8791 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 384 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.593454476764 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.829e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86282 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4314 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3816071367266431 0.00e+00 5.69e-04 4.40e-03 1.26e-02 0.700 0.1 + 2 -311.3820101717680018 -4.03e-04 5.20e-04 4.03e-03 9.73e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3823214025500192 -3.11e-04 4.02e-04 3.06e-03 7.06e-03 0.700 0.1 + 4 -311.3825425514722838 -2.21e-04 9.87e-04 7.42e-03 5.01e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3830610379980044 -5.18e-04 3.81e-05 1.94e-04 1.09e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3830614153874876 -3.77e-07 3.43e-05 1.93e-04 7.17e-05 0.1 + 7 -311.3830615020920050 -8.67e-08 1.37e-05 1.01e-04 2.14e-05 0.1 + 8 -311.3830615071169632 -5.02e-09 1.03e-05 7.13e-05 3.21e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38306152354437 Eh -8473.16387 eV + +Components: +Nuclear Repulsion : 359.59345447676401 Eh 9785.03536 eV +Electronic Energy : -670.97651600030838 Eh -18258.19923 eV +One Electron Energy: -1131.09251544512972 Eh -30778.59210 eV +Two Electron Energy: 460.11599944482134 Eh 12520.39287 eV + +Virial components: +Potential Energy : -618.88322557436504 Eh -16840.66873 eV +Kinetic Energy : 307.50016405082073 Eh 8367.50486 eV +Virial Ratio : 2.01262730211774 + +DFT components: +N(Alpha) : 29.999981884138 electrons +N(Beta) : 29.999981884138 electrons +N(Total) : 59.999963768276 electrons +E(X) : -45.324472651056 Eh +E(C) : -1.967194211127 Eh +E(XC) : -47.291666862183 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.0250e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1294e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0277e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0868e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2065e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.6932e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018783821 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401845344518 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439793 0.000040707 -0.000033058 + 2 C : -0.000326380 -0.000316189 -0.000068687 + 3 C : -0.000045331 -0.000312124 -0.000133983 + 4 C : 0.000131447 0.000012252 0.000138176 + 5 C : 0.000450886 0.000000808 0.000144313 + 6 C : 0.000505268 -0.000163432 -0.000071872 + 7 C : 0.000020711 0.000410396 0.000049619 + 8 C : -0.000288153 0.000377314 0.000014908 + 9 H : -0.000117565 0.000016660 -0.000005889 + 10 H : -0.000089513 -0.000096649 0.000011175 + 11 H : -0.000078853 -0.000082548 -0.000045947 + 12 H : -0.000009942 -0.000128956 -0.000018011 + 13 H : -0.000015741 -0.000071752 -0.000084330 + 14 H : 0.000036896 -0.000007089 0.000082998 + 15 H : 0.000111166 0.000010350 0.000048649 + 16 H : 0.000124142 -0.000044276 -0.000031857 + 17 H : 0.000088084 -0.000017269 -0.000012550 + 18 H : 0.000007614 0.000131322 0.000045510 + 19 H : 0.000005571 0.000135662 -0.000033295 + 20 H : -0.000070514 0.000104813 0.000004131 + +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 ... 0.0012847215 +RMS gradient ... 0.0001658568 +MAX gradient ... 0.0005052684 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000215919 -0.001214123 -0.000686528 + 2 C : -0.002385906 -0.002137552 0.000271272 + 3 C : 0.002996052 -0.000419580 -0.000063431 + 4 C : 0.000116780 -0.000631559 0.000349028 + 5 C : -0.001158375 0.000765869 0.001078261 + 6 C : 0.001466390 -0.000652105 -0.000626626 + 7 C : 0.000195903 0.002569986 0.000436539 + 8 C : -0.001838556 0.002127485 0.000608604 + 9 H : -0.000736322 0.000253735 0.000169028 + 10 H : -0.000125969 0.000240474 -0.000354917 + 11 H : 0.000272598 0.000413272 0.000069479 + 12 H : -0.000525052 -0.000302483 -0.000619071 + 13 H : 0.000042050 -0.000028229 0.000062282 + 14 H : -0.000356499 0.000054659 0.000048430 + 15 H : 0.000471865 0.000427976 0.000413937 + 16 H : 0.000136529 -0.000236450 -0.000228762 + 17 H : 0.000450663 -0.000433718 -0.000526168 + 18 H : 0.000489455 0.000313505 -0.000619972 + 19 H : 0.000591149 -0.001027699 -0.000129934 + 20 H : 0.000113163 -0.000083462 0.000348551 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000494325 -0.0000710474 0.0000366788 + +Norm of the Cartesian gradient ... 0.0069871314 +RMS gradient ... 0.0009020348 +MAX gradient ... 0.0029960519 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.121 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.028 sec ( 2.5%) +RI-J Coulomb gradient .... 0.189 sec ( 16.9%) +XC gradient .... 0.837 sec ( 74.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.401845345 Eh +Current gradient norm .... 0.006987131 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 .... 0.991512014 +Lowest eigenvalues of augmented Hessian: + -0.000280946 0.010851950 0.016054585 0.019464624 0.026235198 +Length of the computed step .... 0.131128110 +The final length of the internal step .... 0.131128110 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0133140423 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0249165240 RMS(Int)= 0.0133402941 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000142888 +Previously predicted energy change .... -0.000666305 +Actually observed energy change .... -0.000810879 +Ratio of predicted to observed change .... 1.216978370 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008108790 0.0000050000 NO + RMS gradient 0.0006578698 0.0001000000 NO + MAX gradient 0.0027658861 0.0003000000 NO + RMS step 0.0133140423 0.0020000000 NO + MAX step 0.0500630594 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0047 Max(Angles) 0.70 + Max(Dihed) 2.87 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) 1.5079 0.001146 -0.0011 1.5068 + 2. B(C 2,C 1) 1.5418 0.002565 -0.0047 1.5371 + 3. B(C 3,C 2) 1.5355 0.001115 -0.0001 1.5354 + 4. B(C 4,C 3) 1.5087 0.001367 -0.0018 1.5069 + 5. B(C 5,C 4) 1.3468 0.002766 -0.0016 1.3453 + 6. B(C 6,C 3) 1.5509 0.002039 -0.0043 1.5465 + 7. B(C 7,C 0) 1.3502 0.002133 -0.0014 1.3487 + 8. B(C 7,C 6) 1.5103 0.002320 -0.0032 1.5071 + 9. B(H 8,C 0) 1.1050 0.000746 -0.0011 1.1038 + 10. B(H 9,C 1) 1.1147 -0.000382 0.0008 1.1156 + 11. B(H 10,C 1) 1.1117 -0.000362 0.0006 1.1123 + 12. B(H 11,C 2) 1.1095 -0.000015 0.0000 1.1095 + 13. B(H 12,C 2) 1.1124 -0.000057 0.0002 1.1126 + 14. B(H 13,C 3) 1.1173 0.000140 0.0000 1.1173 + 15. B(H 14,C 4) 1.1078 0.000737 -0.0007 1.1070 + 16. B(H 15,C 5) 1.1021 0.000261 -0.0004 1.1017 + 17. B(H 16,C 5) 1.1016 0.000383 -0.0006 1.1010 + 18. B(H 17,C 6) 1.1116 -0.000063 0.0006 1.1122 + 19. B(H 18,C 6) 1.1159 0.000046 0.0004 1.1162 + 20. B(H 19,C 7) 1.1031 -0.000098 0.0003 1.1034 + 21. A(C 7,C 0,H 8) 119.18 -0.000434 0.24 119.42 + 22. A(C 1,C 0,H 8) 117.33 0.000033 -0.05 117.28 + 23. A(C 1,C 0,C 7) 123.48 0.000401 -0.18 123.30 + 24. A(H 9,C 1,H 10) 104.84 0.000119 -0.38 104.46 + 25. A(C 0,C 1,H 9) 109.00 0.000032 0.03 109.03 + 26. A(C 0,C 1,H 10) 109.57 -0.000085 0.21 109.79 + 27. A(C 0,C 1,C 2) 112.82 -0.000158 -0.08 112.75 + 28. A(C 2,C 1,H 9) 110.41 0.000105 0.06 110.47 + 29. A(C 2,C 1,H 10) 109.88 0.000007 0.13 110.01 + 30. A(C 1,C 2,H 12) 109.36 0.000032 0.21 109.57 + 31. A(C 3,C 2,H 12) 108.54 -0.000102 -0.00 108.54 + 32. A(H 11,C 2,H 12) 106.36 -0.000161 0.03 106.38 + 33. A(C 3,C 2,H 11) 111.04 0.000660 -0.60 110.44 + 34. A(C 1,C 2,C 3) 111.61 0.000117 0.07 111.68 + 35. A(C 1,C 2,H 11) 109.77 -0.000560 0.30 110.07 + 36. A(C 2,C 3,C 4) 115.11 -0.000312 -0.09 115.01 + 37. A(C 4,C 3,C 6) 110.65 0.000162 0.11 110.76 + 38. A(C 6,C 3,H 13) 106.22 -0.000254 -0.13 106.09 + 39. A(C 4,C 3,H 13) 107.26 0.000164 -0.18 107.07 + 40. A(C 2,C 3,H 13) 107.75 0.000108 -0.17 107.58 + 41. A(C 2,C 3,C 6) 109.43 0.000130 0.44 109.87 + 42. A(C 5,C 4,H 14) 118.26 -0.000204 0.03 118.30 + 43. A(C 3,C 4,H 14) 114.66 0.000175 -0.24 114.42 + 44. A(C 3,C 4,C 5) 127.06 0.000028 0.21 127.27 + 45. A(H 15,C 5,H 16) 116.27 -0.000670 0.26 116.52 + 46. A(C 4,C 5,H 16) 121.49 0.000832 -0.30 121.19 + 47. A(C 4,C 5,H 15) 122.24 -0.000163 0.04 122.28 + 48. A(C 7,C 6,H 17) 110.59 0.000184 -0.46 110.14 + 49. A(C 3,C 6,H 17) 110.41 0.000132 0.04 110.46 + 50. A(H 17,C 6,H 18) 105.07 0.000117 -0.55 104.51 + 51. A(C 3,C 6,C 7) 112.05 -0.000065 0.28 112.33 + 52. A(C 7,C 6,H 18) 110.22 0.000746 0.01 110.23 + 53. A(C 3,C 6,H 18) 108.24 -0.001124 0.70 108.94 + 54. A(C 6,C 7,H 19) 117.57 0.000093 -0.10 117.47 + 55. A(C 0,C 7,C 6) 122.81 -0.000405 0.38 123.18 + 56. A(C 0,C 7,H 19) 119.62 0.000312 -0.28 119.35 + 57. D(H 9,C 1,C 0,H 8) -66.85 0.000256 -1.12 -67.97 + 58. D(C 2,C 1,C 0,H 8) 170.11 0.000206 -1.17 168.95 + 59. D(C 2,C 1,C 0,C 7) -10.53 0.000212 -0.93 -11.46 + 60. D(H 10,C 1,C 0,C 7) -133.30 0.000375 -1.21 -134.50 + 61. D(H 9,C 1,C 0,C 7) 112.50 0.000262 -0.89 111.61 + 62. D(C 3,C 2,C 1,H 9) -80.90 -0.000169 0.77 -80.13 + 63. D(C 3,C 2,C 1,H 10) 163.94 -0.000378 1.11 165.05 + 64. D(C 3,C 2,C 1,C 0) 41.35 -0.000162 0.80 42.14 + 65. D(H 11,C 2,C 1,H 9) 42.65 0.000357 0.28 42.93 + 66. D(H 11,C 2,C 1,C 0) 164.90 0.000364 0.31 165.21 + 67. D(H 11,C 2,C 1,H 10) -72.51 0.000149 0.62 -71.88 + 68. D(C 4,C 3,C 2,H 12) -65.43 -0.000069 0.30 -65.13 + 69. D(C 4,C 3,C 2,C 1) 173.97 -0.000115 0.01 173.98 + 70. D(C 6,C 3,C 2,C 1) -60.70 -0.000029 0.43 -60.27 + 71. D(C 4,C 3,C 2,H 11) 51.14 0.000049 -0.01 51.13 + 72. D(C 6,C 3,C 2,H 12) 59.90 0.000017 0.72 60.62 + 73. D(C 6,C 3,C 2,H 11) 176.46 0.000135 0.41 176.88 + 74. D(H 14,C 4,C 3,C 6) 57.59 -0.000065 -0.12 57.47 + 75. D(H 14,C 4,C 3,C 2) -177.72 0.000001 0.48 -177.23 + 76. D(C 5,C 4,C 3,H 13) 123.50 0.000074 0.10 123.60 + 77. D(C 5,C 4,C 3,C 6) -121.06 -0.000051 -0.10 -121.16 + 78. D(C 5,C 4,C 3,C 2) 3.63 0.000015 0.50 4.13 + 79. D(H 16,C 5,C 4,H 14) 0.46 -0.000046 0.09 0.55 + 80. D(H 16,C 5,C 4,C 3) 179.06 -0.000056 0.08 179.14 + 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 -0.00 -179.69 + 82. D(H 15,C 5,C 4,C 3) -1.08 -0.000012 -0.02 -1.10 + 83. D(H 17,C 6,C 3,C 2) 172.04 0.000457 -2.16 169.88 + 84. D(C 7,C 6,C 3,H 13) -67.77 0.000113 -1.76 -69.53 + 85. D(C 7,C 6,C 3,C 4) 176.14 -0.000020 -1.52 174.62 + 86. D(H 17,C 6,C 3,C 4) -60.10 0.000268 -1.87 -61.97 + 87. D(C 7,C 6,C 3,C 2) 48.28 0.000168 -1.81 46.48 + 88. D(H 17,C 6,C 3,H 13) 55.99 0.000402 -2.12 53.87 + 89. D(H 19,C 7,C 6,H 17) 37.50 -0.000368 1.75 39.26 + 90. D(H 19,C 7,C 6,C 3) 161.16 -0.000108 1.68 162.84 + 91. D(C 0,C 7,C 6,H 18) 101.92 -0.001039 2.87 104.79 + 92. D(C 0,C 7,C 6,H 17) -142.34 -0.000343 1.89 -140.45 + 93. D(C 0,C 7,C 6,C 3) -18.68 -0.000083 1.82 -16.86 + 94. D(H 19,C 7,C 0,H 8) -1.32 0.000086 -0.10 -1.42 + 95. D(H 19,C 7,C 0,C 1) 179.34 0.000077 -0.34 179.00 + 96. D(C 6,C 7,C 0,H 8) 178.52 0.000060 -0.25 178.27 + 97. D(C 6,C 7,C 0,C 1) -0.82 0.000051 -0.48 -1.30 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.272 %) +Internal coordinates : 0.000 s ( 1.336 %) +B/P matrices and projection : 0.001 s (30.955 %) +Hessian update/contruction : 0.001 s (15.973 %) +Making the step : 0.001 s (23.281 %) +Converting the step to Cartesian: 0.000 s ( 7.286 %) +Storing new data : 0.000 s ( 2.910 %) +Checking convergence : 0.000 s ( 4.117 %) +Final printing : 0.001 s (12.826 %) +Total time : 0.005 s + +Time for energy+gradient : 5.551 s +Time for complete geometry iter : 6.231 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.288186 0.352698 -0.176980 + C -1.689627 -1.024403 -0.303426 + C -0.162585 -0.994694 -0.476445 + C 0.493730 0.033089 0.456449 + C 2.000623 0.026502 0.452538 + C 2.810085 -0.716351 -0.323820 + C -0.049321 1.447002 0.144270 + C -1.550377 1.465890 0.011645 + H -3.387341 0.434300 -0.237428 + H -1.969107 -1.626354 0.593240 + H -2.159026 -1.562216 -1.156376 + H 0.260644 -2.004878 -0.299322 + H 0.088232 -0.729258 -1.527387 + H 0.167488 -0.200659 1.499222 + H 2.463187 0.737798 1.163621 + H 2.420291 -1.440458 -1.057010 + H 3.905428 -0.630434 -0.252169 + H 0.275491 2.169775 0.924736 + H 0.425688 1.818032 -0.795230 + H -2.055319 2.444618 0.079193 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.324045 0.666503 -0.334444 + 1 C 6.0000 0 12.011 -3.192933 -1.935840 -0.573393 + 2 C 6.0000 0 12.011 -0.307240 -1.879698 -0.900351 + 3 C 6.0000 0 12.011 0.933015 0.062530 0.862563 + 4 C 6.0000 0 12.011 3.780629 0.050082 0.855174 + 5 C 6.0000 0 12.011 5.310291 -1.353707 -0.611931 + 6 C 6.0000 0 12.011 -0.093203 2.734438 0.272631 + 7 C 6.0000 0 12.011 -2.929787 2.770130 0.022006 + 8 H 1.0000 0 1.008 -6.401148 0.820707 -0.448673 + 9 H 1.0000 0 1.008 -3.721073 -3.073363 1.121061 + 10 H 1.0000 0 1.008 -4.079967 -2.952161 -2.185234 + 11 H 1.0000 0 1.008 0.492545 -3.788670 -0.565636 + 12 H 1.0000 0 1.008 0.166734 -1.378099 -2.886343 + 13 H 1.0000 0 1.008 0.316507 -0.379190 2.833118 + 14 H 1.0000 0 1.008 4.654750 1.394236 2.198925 + 15 H 1.0000 0 1.008 4.573688 -2.722071 -1.997460 + 16 H 1.0000 0 1.008 7.380189 -1.191347 -0.476531 + 17 H 1.0000 0 1.008 0.520603 4.100281 1.747497 + 18 H 1.0000 0 1.008 0.804435 3.435582 -1.502767 + 19 H 1.0000 0 1.008 -3.883991 4.619659 0.149652 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506873566279 0.00000000 0.00000000 + C 2 1 0 1.537100327479 112.73078665 0.00000000 + C 3 2 1 1.535375493783 111.66694627 42.13879671 + C 4 3 2 1.506911847080 115.02121689 173.98562657 + C 5 4 3 1.345284973749 127.27250845 4.12077265 + C 4 3 2 1.546450724084 109.83233420 299.74426910 + C 1 2 3 1.348754041219 123.27879159 348.53231801 + H 1 2 3 1.103836787928 117.29021561 168.95429002 + H 2 1 3 1.115555369794 109.03610932 123.07521227 + H 2 1 3 1.112250745925 109.79207788 236.96335575 + H 3 2 1 1.109489809184 110.08404270 165.20409302 + H 3 2 1 1.112583853648 109.56629778 281.86071813 + H 4 3 2 1.117339445175 107.58986299 54.79348780 + H 5 4 3 1.107043926175 114.41589384 182.75665893 + H 6 5 4 1.101743641104 122.28195435 358.89908908 + H 6 5 4 1.101041265367 121.19456118 179.13876513 + H 7 4 3 1.112218171839 110.48401353 169.87427378 + H 7 4 3 1.116224530922 108.92803581 284.11774587 + H 8 1 2 1.103376017295 119.36232263 179.01510182 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.847578358713 0.00000000 0.00000000 + C 2 1 0 2.904698659296 112.73078665 0.00000000 + C 3 2 1 2.901439195984 111.66694627 42.13879671 + C 4 3 2 2.847650698943 115.02121689 173.98562657 + C 5 4 3 2.542220172466 127.27250845 4.12077265 + C 4 3 2 2.922368348124 109.83233420 299.74426910 + C 1 2 3 2.548775759924 123.27879159 348.53231801 + H 1 2 3 2.085949225731 117.29021561 168.95429002 + H 2 1 3 2.108094136136 109.03610932 123.07521227 + H 2 1 3 2.101849302047 109.79207788 236.96335575 + H 3 2 1 2.096631887734 110.08404270 165.20409302 + H 3 2 1 2.102478784417 109.56629778 281.86071813 + H 4 3 2 2.111465550007 107.58986299 54.79348780 + H 5 4 3 2.092009838691 114.41589384 182.75665893 + H 6 5 4 2.081993751476 122.28195435 358.89908908 + H 6 5 4 2.080666453690 121.19456118 179.13876513 + H 7 4 3 2.101787745945 110.48401353 169.87427378 + H 7 4 3 2.109358667408 108.92803581 284.11774587 + H 8 1 2 2.085078495424 119.36232263 179.01510182 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3387 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8795 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 384 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.917400399238 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.679e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86290 +Total number of batches ... 1356 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4314 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3827045531025419 0.00e+00 3.18e-04 2.40e-03 7.60e-03 0.700 0.1 + 2 -311.3828500211431560 -1.45e-04 2.94e-04 2.20e-03 5.88e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3829629171987676 -1.13e-04 2.29e-04 1.68e-03 4.26e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -311.3830432883581238 -8.04e-05 5.68e-04 4.07e-03 3.03e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -311.3832318415465465 -1.89e-04 4.82e-05 2.99e-04 1.07e-04 0.1 + 6 -311.3832320425374860 -2.01e-07 1.61e-05 9.76e-05 2.62e-05 0.1 + 7 -311.3832320430571485 -5.20e-10 1.01e-05 4.84e-05 1.89e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38323207008278 Eh -8473.16851 eV + +Components: +Nuclear Repulsion : 359.91740039923781 Eh 9793.85037 eV +Electronic Energy : -671.30063246932059 Eh -18267.01889 eV +One Electron Energy: -1131.73144671026785 Eh -30795.97830 eV +Two Electron Energy: 460.43081424094720 Eh 12528.95942 eV + +Virial components: +Potential Energy : -618.91330473015068 Eh -16841.48723 eV +Kinetic Energy : 307.53007266006796 Eh 8368.31871 eV +Virial Ratio : 2.01252937436878 + +DFT components: +N(Alpha) : 29.999999472721 electrons +N(Beta) : 29.999999472721 electrons +N(Total) : 59.999998945441 electrons +E(X) : -45.331605442480 Eh +E(C) : -1.967793384617 Eh +E(XC) : -47.299398827097 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.1966e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8396e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0103e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0277e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8862e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.3147e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018794994 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402027064347 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439921 0.000041000 -0.000036692 + 2 C : -0.000327350 -0.000316074 -0.000066113 + 3 C : -0.000046269 -0.000313465 -0.000131574 + 4 C : 0.000131401 0.000011493 0.000139086 + 5 C : 0.000451865 -0.000000598 0.000142251 + 6 C : 0.000505336 -0.000163002 -0.000075450 + 7 C : 0.000020548 0.000411473 0.000055626 + 8 C : -0.000287930 0.000377531 0.000011296 + 9 H : -0.000117497 0.000016878 -0.000007351 + 10 H : -0.000089836 -0.000096423 0.000011903 + 11 H : -0.000078726 -0.000082676 -0.000045098 + 12 H : -0.000009550 -0.000128480 -0.000017226 + 13 H : -0.000016085 -0.000071968 -0.000083848 + 14 H : 0.000037402 -0.000007356 0.000083159 + 15 H : 0.000111453 0.000010044 0.000047942 + 16 H : 0.000124064 -0.000043911 -0.000033016 + 17 H : 0.000088135 -0.000017121 -0.000013014 + 18 H : 0.000006913 0.000130931 0.000047566 + 19 H : 0.000006301 0.000136756 -0.000031819 + 20 H : -0.000070256 0.000104967 0.000002371 + +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 ... 0.0012860633 +RMS gradient ... 0.0001660301 +MAX gradient ... 0.0005053358 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000263387 0.000266120 -0.000126456 + 2 C : -0.000508796 -0.000498352 -0.000061721 + 3 C : 0.000528708 -0.000418511 -0.000002939 + 4 C : 0.000365742 0.000856188 -0.000306348 + 5 C : -0.000669230 -0.000430191 0.000125370 + 6 C : 0.000784453 -0.000079056 -0.000247797 + 7 C : -0.000407142 -0.000196181 0.000801739 + 8 C : -0.000200754 0.000333518 0.000374174 + 9 H : -0.000148635 -0.000136555 0.000169325 + 10 H : -0.000439239 -0.000073720 -0.000293553 + 11 H : 0.000081940 -0.000182882 0.000135276 + 12 H : -0.000068876 -0.000023189 -0.000201973 + 13 H : 0.000314254 -0.000029274 0.000047679 + 14 H : -0.000208120 0.000210696 0.000025521 + 15 H : -0.000006196 0.000145921 0.000165878 + 16 H : 0.000031993 -0.000065346 -0.000042860 + 17 H : 0.000055450 -0.000151629 -0.000155755 + 18 H : 0.000215163 0.000673514 -0.000794777 + 19 H : 0.000685282 -0.000067346 0.000204145 + 20 H : -0.000142610 -0.000133724 0.000185073 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000462636 -0.0000674679 0.0000025388 + +Norm of the Cartesian gradient ... 0.0026509907 +RMS gradient ... 0.0003422414 +MAX gradient ... 0.0008561879 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.908 sec + +Densities .... 0.002 sec ( 0.2%) +One electron gradient .... 0.078 sec ( 8.6%) +RI-J Coulomb gradient .... 0.191 sec ( 21.1%) +XC gradient .... 0.593 sec ( 65.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.402027064 Eh +Current gradient norm .... 0.002650991 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 .... 0.996315250 +Lowest eigenvalues of augmented Hessian: + -0.000082838 0.007471315 0.016085466 0.019921320 0.026274231 +Length of the computed step .... 0.086083873 +The final length of the internal step .... 0.086083873 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0087404931 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0157165663 RMS(Int)= 0.0087453402 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000041726 +Previously predicted energy change .... -0.000142888 +Actually observed energy change .... -0.000181720 +Ratio of predicted to observed change .... 1.271762169 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001817198 0.0000050000 NO + RMS gradient 0.0002833928 0.0001000000 NO + MAX gradient 0.0009477139 0.0003000000 NO + RMS step 0.0087404931 0.0020000000 NO + MAX step 0.0280084789 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.34 + Max(Dihed) 1.60 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) 1.5069 0.000478 -0.0011 1.5058 + 2. B(C 2,C 1) 1.5371 0.000893 -0.0028 1.5343 + 3. B(C 3,C 2) 1.5354 0.000571 -0.0008 1.5346 + 4. B(C 4,C 3) 1.5069 0.000200 -0.0007 1.5062 + 5. B(C 5,C 4) 1.3453 0.000948 -0.0011 1.3442 + 6. B(C 6,C 3) 1.5465 0.000218 -0.0011 1.5453 + 7. B(C 7,C 0) 1.3488 0.000551 -0.0008 1.3480 + 8. B(C 7,C 6) 1.5070 0.000711 -0.0016 1.5054 + 9. B(H 8,C 0) 1.1038 0.000129 -0.0005 1.1034 + 10. B(H 9,C 1) 1.1156 -0.000086 0.0004 1.1159 + 11. B(H 10,C 1) 1.1123 -0.000050 0.0002 1.1125 + 12. B(H 11,C 2) 1.1095 -0.000038 0.0001 1.1096 + 13. B(H 12,C 2) 1.1126 0.000019 0.0000 1.1126 + 14. B(H 13,C 3) 1.1173 0.000040 -0.0001 1.1173 + 15. B(H 14,C 4) 1.1070 0.000197 -0.0005 1.1066 + 16. B(H 15,C 5) 1.1017 0.000061 -0.0002 1.1016 + 17. B(H 16,C 5) 1.1010 0.000033 -0.0002 1.1009 + 18. B(H 17,C 6) 1.1122 -0.000057 0.0003 1.1125 + 19. B(H 18,C 6) 1.1162 0.000097 -0.0001 1.1161 + 20. B(H 19,C 7) 1.1034 -0.000042 0.0002 1.1035 + 21. A(C 7,C 0,H 8) 119.43 0.000078 0.06 119.49 + 22. A(C 1,C 0,H 8) 117.29 -0.000181 0.03 117.32 + 23. A(C 1,C 0,C 7) 123.28 0.000103 -0.09 123.19 + 24. A(H 9,C 1,H 10) 104.46 -0.000232 0.00 104.46 + 25. A(C 0,C 1,H 9) 109.04 -0.000150 0.08 109.11 + 26. A(C 0,C 1,H 10) 109.79 0.000291 -0.01 109.78 + 27. A(C 0,C 1,C 2) 112.73 -0.000230 -0.05 112.68 + 28. A(C 2,C 1,H 9) 110.47 0.000312 -0.06 110.42 + 29. A(C 2,C 1,H 10) 110.02 0.000012 0.05 110.07 + 30. A(C 1,C 2,H 12) 109.57 0.000261 0.01 109.58 + 31. A(C 3,C 2,H 12) 108.53 -0.000256 0.09 108.63 + 32. A(H 11,C 2,H 12) 106.38 -0.000129 0.10 106.49 + 33. A(C 3,C 2,H 11) 110.45 0.000179 -0.24 110.22 + 34. A(C 1,C 2,C 3) 111.67 0.000126 -0.09 111.58 + 35. A(C 1,C 2,H 11) 110.08 -0.000192 0.11 110.19 + 36. A(C 2,C 3,C 4) 115.02 -0.000410 0.05 115.07 + 37. A(C 4,C 3,C 6) 110.77 0.000302 -0.10 110.67 + 38. A(C 6,C 3,H 13) 106.09 -0.000369 0.06 106.15 + 39. A(C 4,C 3,H 13) 107.07 0.000169 -0.08 106.98 + 40. A(C 2,C 3,H 13) 107.59 0.000093 -0.07 107.52 + 41. A(C 2,C 3,C 6) 109.83 0.000201 0.13 109.97 + 42. A(C 5,C 4,H 14) 118.30 -0.000137 0.03 118.33 + 43. A(C 3,C 4,H 14) 114.42 -0.000339 -0.00 114.41 + 44. A(C 3,C 4,C 5) 127.27 0.000476 -0.03 127.25 + 45. A(H 15,C 5,H 16) 116.52 -0.000194 0.11 116.64 + 46. A(C 4,C 5,H 16) 121.19 0.000270 -0.14 121.06 + 47. A(C 4,C 5,H 15) 122.28 -0.000076 0.02 122.30 + 48. A(C 7,C 6,H 17) 110.15 -0.000015 -0.19 109.96 + 49. A(C 3,C 6,H 17) 110.48 0.000461 -0.22 110.26 + 50. A(H 17,C 6,H 18) 104.50 -0.000687 0.04 104.54 + 51. A(C 3,C 6,C 7) 112.27 -0.000222 0.19 112.46 + 52. A(C 7,C 6,H 18) 110.22 0.000913 -0.16 110.06 + 53. A(C 3,C 6,H 18) 108.93 -0.000473 0.34 109.27 + 54. A(C 6,C 7,H 19) 117.49 0.000096 -0.07 117.42 + 55. A(C 0,C 7,C 6) 123.15 0.000145 0.11 123.26 + 56. A(C 0,C 7,H 19) 119.36 -0.000240 -0.05 119.32 + 57. D(H 9,C 1,C 0,H 8) -67.97 0.000271 -1.08 -69.05 + 58. D(C 2,C 1,C 0,H 8) 168.95 0.000137 -1.02 167.93 + 59. D(C 2,C 1,C 0,C 7) -11.47 0.000136 -0.75 -12.22 + 60. D(H 10,C 1,C 0,C 7) -134.50 0.000067 -0.78 -135.28 + 61. D(H 9,C 1,C 0,C 7) 111.61 0.000270 -0.81 110.80 + 62. D(C 3,C 2,C 1,H 9) -80.13 -0.000146 0.81 -79.32 + 63. D(C 3,C 2,C 1,H 10) 165.05 -0.000051 0.82 165.87 + 64. D(C 3,C 2,C 1,C 0) 42.14 -0.000275 0.83 42.97 + 65. D(H 11,C 2,C 1,H 9) 42.93 0.000034 0.54 43.47 + 66. D(H 11,C 2,C 1,C 0) 165.20 -0.000095 0.56 165.76 + 67. D(H 11,C 2,C 1,H 10) -71.88 0.000129 0.54 -71.34 + 68. D(C 4,C 3,C 2,H 12) -65.13 -0.000012 0.02 -65.11 + 69. D(C 4,C 3,C 2,C 1) 173.99 -0.000247 0.00 173.99 + 70. D(C 6,C 3,C 2,C 1) -60.26 0.000010 0.01 -60.25 + 71. D(C 4,C 3,C 2,H 11) 51.13 -0.000216 0.09 51.22 + 72. D(C 6,C 3,C 2,H 12) 60.63 0.000245 0.03 60.66 + 73. D(C 6,C 3,C 2,H 11) 176.89 0.000041 0.10 176.99 + 74. D(H 14,C 4,C 3,C 6) 57.48 -0.000086 -0.15 57.33 + 75. D(H 14,C 4,C 3,C 2) -177.24 0.000116 -0.01 -177.26 + 76. D(C 5,C 4,C 3,H 13) 123.60 0.000112 -0.16 123.44 + 77. D(C 5,C 4,C 3,C 6) -121.15 -0.000075 -0.19 -121.35 + 78. D(C 5,C 4,C 3,C 2) 4.12 0.000127 -0.06 4.06 + 79. D(H 16,C 5,C 4,H 14) 0.55 0.000006 -0.00 0.55 + 80. D(H 16,C 5,C 4,C 3) 179.14 -0.000008 0.04 179.18 + 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000007 -0.01 -179.70 + 82. D(H 15,C 5,C 4,C 3) -1.10 -0.000020 0.03 -1.07 + 83. D(H 17,C 6,C 3,C 2) 169.87 0.000168 -1.24 168.63 + 84. D(C 7,C 6,C 3,H 13) -69.52 -0.000003 -1.00 -70.52 + 85. D(C 7,C 6,C 3,C 4) 174.63 -0.000148 -0.87 173.75 + 86. D(H 17,C 6,C 3,C 4) -61.98 0.000014 -1.14 -63.12 + 87. D(C 7,C 6,C 3,C 2) 46.48 0.000006 -0.97 45.51 + 88. D(H 17,C 6,C 3,H 13) 53.87 0.000159 -1.27 52.61 + 89. D(H 19,C 7,C 6,H 17) 39.27 -0.000432 1.41 40.68 + 90. D(H 19,C 7,C 6,C 3) 162.85 -0.000005 1.13 163.97 + 91. D(C 0,C 7,C 6,H 18) 104.78 -0.000203 1.60 106.38 + 92. D(C 0,C 7,C 6,H 17) -140.43 -0.000519 1.44 -138.99 + 93. D(C 0,C 7,C 6,C 3) -16.85 -0.000092 1.15 -15.70 + 94. D(H 19,C 7,C 0,H 8) -1.42 -0.000023 -0.00 -1.42 + 95. D(H 19,C 7,C 0,C 1) 179.02 -0.000021 -0.27 178.75 + 96. D(C 6,C 7,C 0,H 8) 178.28 0.000067 -0.03 178.25 + 97. D(C 6,C 7,C 0,C 1) -1.29 0.000069 -0.29 -1.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.489 %) +Internal coordinates : 0.000 s ( 0.596 %) +B/P matrices and projection : 0.003 s (59.817 %) +Hessian update/contruction : 0.001 s (12.359 %) +Making the step : 0.001 s (16.060 %) +Converting the step to Cartesian: 0.000 s ( 1.766 %) +Storing new data : 0.000 s ( 0.766 %) +Checking convergence : 0.000 s ( 1.042 %) +Final printing : 0.000 s ( 7.105 %) +Total time : 0.005 s + +Time for energy+gradient : 5.118 s +Time for complete geometry iter : 5.707 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.286042 0.353313 -0.184469 + C -1.688372 -1.024279 -0.296523 + C -0.164837 -0.995097 -0.476050 + C 0.493643 0.030275 0.456640 + C 1.999814 0.025790 0.448696 + C 2.807091 -0.714515 -0.330482 + C -0.049286 1.444705 0.152561 + C -1.546962 1.465092 0.001984 + H -3.383749 0.436800 -0.258381 + H -1.962399 -1.616236 0.608895 + H -2.161861 -1.572589 -1.140754 + H 0.261224 -2.004128 -0.298638 + H 0.081654 -0.728647 -1.527774 + H 0.172131 -0.208463 1.499695 + H 2.463021 0.735950 1.159754 + H 2.416346 -1.437612 -1.063888 + H 3.902107 -0.626163 -0.259698 + H 0.262257 2.156607 0.948673 + H 0.434092 1.833240 -0.775432 + H -2.049875 2.445959 0.054510 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.319993 0.667664 -0.348596 + 1 C 6.0000 0 12.011 -3.190560 -1.935606 -0.560348 + 2 C 6.0000 0 12.011 -0.311496 -1.880461 -0.899603 + 3 C 6.0000 0 12.011 0.932850 0.057212 0.862924 + 4 C 6.0000 0 12.011 3.779102 0.048736 0.847913 + 5 C 6.0000 0 12.011 5.304633 -1.350238 -0.624521 + 6 C 6.0000 0 12.011 -0.093136 2.730096 0.288299 + 7 C 6.0000 0 12.011 -2.923334 2.768623 0.003750 + 8 H 1.0000 0 1.008 -6.394360 0.825432 -0.488269 + 9 H 1.0000 0 1.008 -3.708396 -3.054243 1.150645 + 10 H 1.0000 0 1.008 -4.085326 -2.971763 -2.155713 + 11 H 1.0000 0 1.008 0.493641 -3.787253 -0.564343 + 12 H 1.0000 0 1.008 0.154304 -1.376943 -2.887075 + 13 H 1.0000 0 1.008 0.325281 -0.393937 2.834013 + 14 H 1.0000 0 1.008 4.654436 1.390744 2.191617 + 15 H 1.0000 0 1.008 4.566233 -2.716693 -2.010456 + 16 H 1.0000 0 1.008 7.373914 -1.183277 -0.490757 + 17 H 1.0000 0 1.008 0.495595 4.075397 1.792732 + 18 H 1.0000 0 1.008 0.820314 3.464322 -1.465355 + 19 H 1.0000 0 1.008 -3.873703 4.622192 0.103009 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505830000675 0.00000000 0.00000000 + C 2 1 0 1.534353330560 112.66941565 0.00000000 + C 3 2 1 1.534565956244 111.57178776 42.96897167 + C 4 3 2 1.506199353893 115.08074437 173.98718611 + C 5 4 3 1.344197273444 127.24684342 4.06034836 + C 4 3 2 1.545265447065 109.95276631 299.76081936 + C 1 2 3 1.347983244488 123.17579401 347.77683689 + H 1 2 3 1.103355975037 117.32970836 167.93572174 + H 2 1 3 1.115924078077 109.11396490 123.01555633 + H 2 1 3 1.112458130039 109.78225041 236.94158166 + H 3 2 1 1.109569933851 110.19863039 165.75743054 + H 3 2 1 1.112599873807 109.58107869 282.62253881 + H 4 3 2 1.117286834581 107.52689322 54.91223818 + H 5 4 3 1.106567057415 114.41170855 182.73742127 + H 6 5 4 1.101559732731 122.30476160 358.93353379 + H 6 5 4 1.100853054144 121.05806997 179.17673757 + H 7 4 3 1.112500784082 110.27476073 168.62960251 + H 7 4 3 1.116147695392 109.27350608 282.99602065 + H 8 1 2 1.103530350513 119.32788706 178.75089114 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845606305518 0.00000000 0.00000000 + C 2 1 0 2.899507587429 112.66941565 0.00000000 + C 3 2 1 2.899909391740 111.57178776 42.96897167 + C 4 3 2 2.846304281948 115.08074437 173.98718611 + C 5 4 3 2.540164716773 127.24684342 4.06034836 + C 4 3 2 2.920128499164 109.95276631 299.76081936 + C 1 2 3 2.547319165197 123.17579401 347.77683689 + H 1 2 3 2.085040621046 117.32970836 167.93572174 + H 2 1 3 2.108790893815 109.11396490 123.01555633 + H 2 1 3 2.102241201227 109.78225041 236.94158166 + H 3 2 1 2.096783301411 110.19863039 165.75743054 + H 3 2 1 2.102509058131 109.58107869 282.62253881 + H 4 3 2 2.111366130393 107.52689322 54.91223818 + H 5 4 3 2.091108687334 114.41170855 182.73742127 + H 6 5 4 2.081646215017 122.30476160 358.93353379 + H 6 5 4 2.080310786023 121.05806997 179.17673757 + H 7 4 3 2.102321805688 110.27476073 168.62960251 + H 7 4 3 2.109213469299 109.27350608 282.99602065 + H 8 1 2 2.085370142939 119.32788706 178.75089114 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3388 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8800 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1272 shell pairs + la=1 lb=1: 384 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.156603279168 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.598e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86284 +Total number of batches ... 1358 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4314 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3830644900781977 0.00e+00 1.91e-04 1.26e-03 4.47e-03 0.700 0.2 + 2 -311.3831223634728644 -5.79e-05 1.79e-04 1.18e-03 3.46e-03 0.700 0.2 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -311.3831675115386020 -4.51e-05 4.70e-04 3.13e-03 2.51e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 4 -311.3832748861173627 -1.07e-04 7.57e-05 4.88e-04 1.62e-04 0.1 + 5 -311.3832751561193959 -2.70e-07 4.24e-05 2.44e-04 1.33e-04 0.1 + 6 -311.3832752852461567 -1.29e-07 3.18e-05 1.98e-04 1.20e-04 0.1 + 7 -311.3832753681544432 -8.29e-08 1.92e-05 1.01e-04 5.33e-05 0.1 + 8 -311.3832754225282429 -5.44e-08 1.35e-05 6.22e-05 2.32e-05 0.1 + 9 -311.3832754470079749 -2.45e-08 4.51e-06 3.89e-05 8.46e-06 0.1 + 10 -311.3832754456323642 1.38e-09 3.15e-06 2.59e-05 1.16e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38327544829002 Eh -8473.16969 eV + +Components: +Nuclear Repulsion : 360.15660327916811 Eh 9800.35942 eV +Electronic Energy : -671.53987872745813 Eh -18273.52911 eV +One Electron Energy: -1132.20584645605459 Eh -30808.88738 eV +Two Electron Energy: 460.66596772859646 Eh 12535.35827 eV + +Virial components: +Potential Energy : -618.93190807536632 Eh -16841.99345 eV +Kinetic Energy : 307.54863262707630 Eh 8368.82376 eV +Virial Ratio : 2.01246841121828 + +DFT components: +N(Alpha) : 30.000009393784 electrons +N(Beta) : 30.000009393784 electrons +N(Total) : 60.000018787569 electrons +E(X) : -45.335946121873 Eh +E(C) : -1.968174443277 Eh +E(XC) : -47.304120565150 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3756e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5865e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1519e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5122e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1559e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7078e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018807651 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402083099403 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439767 0.000041207 -0.000038980 + 2 C : -0.000327706 -0.000315904 -0.000064058 + 3 C : -0.000046976 -0.000313900 -0.000130876 + 4 C : 0.000131163 0.000010467 0.000139618 + 5 C : 0.000452751 -0.000000670 0.000141383 + 6 C : 0.000505763 -0.000162725 -0.000077186 + 7 C : 0.000020366 0.000411520 0.000059006 + 8 C : -0.000287971 0.000377853 0.000008723 + 9 H : -0.000117530 0.000017061 -0.000008294 + 10 H : -0.000089991 -0.000096304 0.000012507 + 11 H : -0.000078753 -0.000082779 -0.000044403 + 12 H : -0.000009396 -0.000128321 -0.000017231 + 13 H : -0.000016658 -0.000071873 -0.000083618 + 14 H : 0.000037631 -0.000007906 0.000083366 + 15 H : 0.000111599 0.000010031 0.000047515 + 16 H : 0.000124077 -0.000043730 -0.000033523 + 17 H : 0.000088237 -0.000017013 -0.000013295 + 18 H : 0.000006627 0.000130571 0.000048924 + 19 H : 0.000006578 0.000137221 -0.000030800 + 20 H : -0.000070044 0.000105193 0.000001222 + +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 ... 0.0012868668 +RMS gradient ... 0.0001661338 +MAX gradient ... 0.0005057633 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000059732 0.000505118 0.000102639 + 2 C : 0.000523214 0.000465379 -0.000107287 + 3 C : -0.000635410 -0.000122341 -0.000001355 + 4 C : 0.000263945 0.000773743 -0.000346240 + 5 C : -0.000128958 -0.000671497 -0.000311875 + 6 C : 0.000018197 0.000315765 0.000157787 + 7 C : -0.000554328 -0.001034822 0.000407116 + 8 C : 0.000412013 -0.000410007 0.000118324 + 9 H : 0.000127397 -0.000214773 0.000129497 + 10 H : -0.000382227 -0.000142076 -0.000135893 + 11 H : 0.000008739 -0.000237532 0.000031606 + 12 H : 0.000101282 0.000071812 0.000084860 + 13 H : 0.000226855 -0.000000207 0.000023864 + 14 H : -0.000041586 0.000146599 0.000013790 + 15 H : -0.000143746 -0.000051812 -0.000014129 + 16 H : -0.000014473 0.000011985 0.000032893 + 17 H : -0.000103132 -0.000000602 0.000030306 + 18 H : 0.000084588 0.000489616 -0.000507753 + 19 H : 0.000375006 0.000204887 0.000191470 + 20 H : -0.000197107 -0.000099238 0.000100380 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000821446 -0.0000701481 -0.0000115941 + +Norm of the Cartesian gradient ... 0.0024087788 +RMS gradient ... 0.0003109720 +MAX gradient ... 0.0010348217 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.337 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.072 sec ( 5.4%) +RI-J Coulomb gradient .... 0.218 sec ( 16.3%) +XC gradient .... 1.013 sec ( 75.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.402083099 Eh +Current gradient norm .... 0.002408779 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 .... 0.997694789 +Lowest eigenvalues of augmented Hessian: + -0.000037585 0.005059422 0.016019347 0.020097129 0.026256070 +Length of the computed step .... 0.068017735 +The final length of the internal step .... 0.068017735 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0069061546 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0118818098 RMS(Int)= 0.0069067035 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000018879 +Previously predicted energy change .... -0.000041726 +Actually observed energy change .... -0.000056035 +Ratio of predicted to observed change .... 1.342928857 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000560351 0.0000050000 NO + RMS gradient 0.0001743767 0.0001000000 NO + MAX gradient 0.0005723241 0.0003000000 NO + RMS step 0.0069061546 0.0020000000 NO + MAX step 0.0204479955 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.26 + Max(Dihed) 1.17 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) 1.5058 -0.000198 -0.0003 1.5055 + 2. B(C 2,C 1) 1.5344 -0.000321 -0.0008 1.5335 + 3. B(C 3,C 2) 1.5346 -0.000021 -0.0005 1.5341 + 4. B(C 4,C 3) 1.5062 -0.000370 0.0001 1.5063 + 5. B(C 5,C 4) 1.3442 -0.000366 -0.0003 1.3439 + 6. B(C 6,C 3) 1.5453 -0.000468 0.0004 1.5457 + 7. B(C 7,C 0) 1.3480 -0.000371 -0.0001 1.3479 + 8. B(C 7,C 6) 1.5054 -0.000240 -0.0003 1.5051 + 9. B(H 8,C 0) 1.1034 -0.000152 -0.0000 1.1033 + 10. B(H 9,C 1) 1.1159 0.000059 0.0001 1.1160 + 11. B(H 10,C 1) 1.1125 0.000090 -0.0001 1.1124 + 12. B(H 11,C 2) 1.1096 -0.000013 0.0000 1.1096 + 13. B(H 12,C 2) 1.1126 0.000029 -0.0000 1.1126 + 14. B(H 13,C 3) 1.1173 -0.000007 -0.0001 1.1172 + 15. B(H 14,C 4) 1.1066 -0.000103 -0.0001 1.1064 + 16. B(H 15,C 5) 1.1016 -0.000024 -0.0001 1.1015 + 17. B(H 16,C 5) 1.1009 -0.000101 0.0000 1.1009 + 18. B(H 17,C 6) 1.1125 -0.000026 0.0001 1.1126 + 19. B(H 18,C 6) 1.1161 0.000073 -0.0002 1.1159 + 20. B(H 19,C 7) 1.1035 0.000006 0.0000 1.1036 + 21. A(C 7,C 0,H 8) 119.49 0.000190 -0.01 119.48 + 22. A(C 1,C 0,H 8) 117.33 -0.000204 0.06 117.39 + 23. A(C 1,C 0,C 7) 123.18 0.000014 -0.05 123.13 + 24. A(H 9,C 1,H 10) 104.46 -0.000200 0.12 104.58 + 25. A(C 0,C 1,H 9) 109.11 -0.000167 0.09 109.20 + 26. A(C 0,C 1,H 10) 109.78 0.000239 -0.07 109.71 + 27. A(C 0,C 1,C 2) 112.67 -0.000088 -0.06 112.60 + 28. A(C 2,C 1,H 9) 110.42 0.000240 -0.09 110.32 + 29. A(C 2,C 1,H 10) 110.07 -0.000031 0.03 110.11 + 30. A(C 1,C 2,H 12) 109.58 0.000201 -0.05 109.53 + 31. A(C 3,C 2,H 12) 108.63 -0.000177 0.10 108.73 + 32. A(H 11,C 2,H 12) 106.49 -0.000031 0.09 106.58 + 33. A(C 3,C 2,H 11) 110.22 -0.000065 -0.05 110.18 + 34. A(C 1,C 2,C 3) 111.57 0.000051 -0.12 111.45 + 35. A(C 1,C 2,H 11) 110.20 0.000017 0.03 110.23 + 36. A(C 2,C 3,C 4) 115.08 -0.000221 0.07 115.15 + 37. A(C 4,C 3,C 6) 110.67 0.000203 -0.14 110.53 + 38. A(C 6,C 3,H 13) 106.15 -0.000184 0.09 106.24 + 39. A(C 4,C 3,H 13) 106.98 0.000046 -0.02 106.96 + 40. A(C 2,C 3,H 13) 107.53 0.000078 -0.04 107.49 + 41. A(C 2,C 3,C 6) 109.95 0.000072 0.04 110.00 + 42. A(C 5,C 4,H 14) 118.33 -0.000055 0.02 118.35 + 43. A(C 3,C 4,H 14) 114.41 -0.000285 0.06 114.47 + 44. A(C 3,C 4,C 5) 127.25 0.000340 -0.09 127.16 + 45. A(H 15,C 5,H 16) 116.64 0.000039 0.04 116.68 + 46. A(C 4,C 5,H 16) 121.06 -0.000025 -0.05 121.01 + 47. A(C 4,C 5,H 15) 122.30 -0.000013 0.01 122.32 + 48. A(C 7,C 6,H 17) 109.97 -0.000059 -0.07 109.90 + 49. A(C 3,C 6,H 17) 110.27 0.000320 -0.26 110.02 + 50. A(H 17,C 6,H 18) 104.53 -0.000572 0.21 104.74 + 51. A(C 3,C 6,C 7) 112.44 -0.000153 0.14 112.57 + 52. A(C 7,C 6,H 18) 110.06 0.000510 -0.17 109.89 + 53. A(C 3,C 6,H 18) 109.27 -0.000068 0.15 109.43 + 54. A(C 6,C 7,H 19) 117.43 0.000131 -0.07 117.36 + 55. A(C 0,C 7,C 6) 123.24 0.000164 0.03 123.27 + 56. A(C 0,C 7,H 19) 119.33 -0.000295 0.04 119.37 + 57. D(H 9,C 1,C 0,H 8) -69.05 0.000197 -1.01 -70.06 + 58. D(C 2,C 1,C 0,H 8) 167.94 0.000070 -0.91 167.03 + 59. D(C 2,C 1,C 0,C 7) -12.22 0.000073 -0.68 -12.90 + 60. D(H 10,C 1,C 0,C 7) -135.28 -0.000001 -0.63 -135.92 + 61. D(H 9,C 1,C 0,C 7) 110.79 0.000200 -0.78 110.01 + 62. D(C 3,C 2,C 1,H 9) -79.32 -0.000064 0.78 -78.54 + 63. D(C 3,C 2,C 1,H 10) 165.87 0.000059 0.67 166.54 + 64. D(C 3,C 2,C 1,C 0) 42.97 -0.000166 0.78 43.75 + 65. D(H 11,C 2,C 1,H 9) 43.47 -0.000100 0.66 44.13 + 66. D(H 11,C 2,C 1,C 0) 165.76 -0.000202 0.66 166.41 + 67. D(H 11,C 2,C 1,H 10) -71.35 0.000023 0.55 -70.80 + 68. D(C 4,C 3,C 2,H 12) -65.11 0.000011 -0.09 -65.20 + 69. D(C 4,C 3,C 2,C 1) 173.99 -0.000155 -0.02 173.96 + 70. D(C 6,C 3,C 2,C 1) -60.24 0.000007 -0.12 -60.36 + 71. D(C 4,C 3,C 2,H 11) 51.21 -0.000165 0.06 51.27 + 72. D(C 6,C 3,C 2,H 12) 60.66 0.000173 -0.19 60.47 + 73. D(C 6,C 3,C 2,H 11) 176.99 -0.000003 -0.04 176.95 + 74. D(H 14,C 4,C 3,C 6) 57.34 -0.000014 -0.22 57.11 + 75. D(H 14,C 4,C 3,C 2) -177.26 0.000079 -0.22 -177.48 + 76. D(C 5,C 4,C 3,H 13) 123.44 0.000078 -0.29 123.15 + 77. D(C 5,C 4,C 3,C 6) -121.34 -0.000010 -0.27 -121.61 + 78. D(C 5,C 4,C 3,C 2) 4.06 0.000083 -0.27 3.79 + 79. D(H 16,C 5,C 4,H 14) 0.55 0.000020 -0.04 0.51 + 80. D(H 16,C 5,C 4,C 3) 179.18 0.000013 0.01 179.19 + 81. D(H 15,C 5,C 4,H 14) -179.70 -0.000007 -0.00 -179.70 + 82. D(H 15,C 5,C 4,C 3) -1.07 -0.000014 0.05 -1.02 + 83. D(H 17,C 6,C 3,C 2) 168.63 0.000055 -0.82 167.81 + 84. D(C 7,C 6,C 3,H 13) -70.51 -0.000022 -0.66 -71.17 + 85. D(C 7,C 6,C 3,C 4) 173.75 -0.000075 -0.61 173.14 + 86. D(H 17,C 6,C 3,C 4) -63.13 -0.000026 -0.79 -63.92 + 87. D(C 7,C 6,C 3,C 2) 45.51 0.000005 -0.64 44.87 + 88. D(H 17,C 6,C 3,H 13) 52.61 0.000028 -0.84 51.77 + 89. D(H 19,C 7,C 6,H 17) 40.69 -0.000289 1.17 41.86 + 90. D(H 19,C 7,C 6,C 3) 163.98 -0.000027 0.89 164.87 + 91. D(C 0,C 7,C 6,H 18) 106.38 0.000081 0.98 107.36 + 92. D(C 0,C 7,C 6,H 17) -138.98 -0.000354 1.10 -137.88 + 93. D(C 0,C 7,C 6,C 3) -15.69 -0.000092 0.81 -14.87 + 94. D(H 19,C 7,C 0,H 8) -1.41 -0.000034 0.01 -1.40 + 95. D(H 19,C 7,C 0,C 1) 178.75 -0.000036 -0.22 178.53 + 96. D(C 6,C 7,C 0,H 8) 178.25 0.000033 0.08 178.34 + 97. D(C 6,C 7,C 0,C 1) -1.59 0.000031 -0.15 -1.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.791 %) +Internal coordinates : 0.000 s ( 1.660 %) +B/P matrices and projection : 0.001 s (33.478 %) +Hessian update/contruction : 0.000 s (12.490 %) +Making the step : 0.001 s (30.672 %) +Converting the step to Cartesian: 0.000 s ( 3.241 %) +Storing new data : 0.000 s ( 1.186 %) +Checking convergence : 0.000 s ( 1.383 %) +Final printing : 0.000 s (15.059 %) +Total time : 0.003 s + +Time for energy+gradient : 5.828 s +Time for complete geometry iter : 6.456 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.285199 0.353642 -0.189982 + C -1.687751 -1.024609 -0.290707 + C -0.165856 -0.994993 -0.476936 + C 0.493730 0.027481 0.457361 + C 1.999985 0.026316 0.446680 + C 2.805706 -0.713751 -0.333875 + C -0.049576 1.443395 0.158909 + C -1.545581 1.465160 -0.004637 + H -3.381897 0.439078 -0.275227 + H -1.955271 -1.608275 0.622085 + H -2.164821 -1.580133 -1.128110 + H 0.261708 -2.004041 -0.302998 + H 0.074976 -0.725027 -1.529032 + H 0.175138 -0.216069 1.500138 + H 2.463961 0.737250 1.156249 + H 2.413885 -1.437592 -1.065890 + H 3.900756 -0.623489 -0.265567 + H 0.253350 2.145853 0.966812 + H 0.438869 1.841951 -0.761899 + H -2.046113 2.447854 0.035945 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.318400 0.668286 -0.359014 + 1 C 6.0000 0 12.011 -3.189386 -1.936230 -0.549356 + 2 C 6.0000 0 12.011 -0.313423 -1.880264 -0.901279 + 3 C 6.0000 0 12.011 0.933015 0.051931 0.864287 + 4 C 6.0000 0 12.011 3.779423 0.049730 0.844102 + 5 C 6.0000 0 12.011 5.302015 -1.348794 -0.630933 + 6 C 6.0000 0 12.011 -0.093685 2.727622 0.300294 + 7 C 6.0000 0 12.011 -2.920724 2.768751 -0.008762 + 8 H 1.0000 0 1.008 -6.390860 0.829738 -0.520104 + 9 H 1.0000 0 1.008 -3.694926 -3.039200 1.175571 + 10 H 1.0000 0 1.008 -4.090918 -2.986019 -2.131819 + 11 H 1.0000 0 1.008 0.494556 -3.787089 -0.572583 + 12 H 1.0000 0 1.008 0.141684 -1.370103 -2.889452 + 13 H 1.0000 0 1.008 0.330962 -0.408311 2.834850 + 14 H 1.0000 0 1.008 4.656212 1.393201 2.184994 + 15 H 1.0000 0 1.008 4.561582 -2.716654 -2.014240 + 16 H 1.0000 0 1.008 7.371360 -1.178223 -0.501849 + 17 H 1.0000 0 1.008 0.478761 4.055074 1.827010 + 18 H 1.0000 0 1.008 0.829342 3.480783 -1.439780 + 19 H 1.0000 0 1.008 -3.866593 4.625773 0.067926 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505544879498 0.00000000 0.00000000 + C 2 1 0 1.533532353467 112.59814658 0.00000000 + C 3 2 1 1.534085330913 111.44474298 43.74694289 + C 4 3 2 1.506292898535 115.15757172 173.96502356 + C 5 4 3 1.343931454736 127.16082349 3.79090521 + C 4 3 2 1.545661739413 109.98828577 299.64651752 + C 1 2 3 1.347909713397 123.11719981 347.09628587 + H 1 2 3 1.103319191342 117.39808925 167.02881482 + H 2 1 3 1.115985096562 109.20427732 122.91250288 + H 2 1 3 1.112406390283 109.71507056 236.99085121 + H 3 2 1 1.109614365257 110.23088191 166.41307382 + H 3 2 1 1.112558553816 109.53297728 283.38689347 + H 4 3 2 1.117229293854 107.49000087 54.90176675 + H 5 4 3 1.106431134613 114.47461067 182.51486016 + H 6 5 4 1.101505080348 122.31571091 358.97950407 + H 6 5 4 1.100885203362 121.00813886 179.18684496 + H 7 4 3 1.112617504787 110.02608376 167.81024259 + H 7 4 3 1.115935124678 109.42932048 282.38018359 + H 8 1 2 1.103569631781 119.37240335 178.53169647 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845067504578 0.00000000 0.00000000 + C 2 1 0 2.897956165560 112.59814658 0.00000000 + C 3 2 1 2.899001141491 111.44474298 43.74694289 + C 4 3 2 2.846481055702 115.15757172 173.96502356 + C 5 4 3 2.539662392214 127.16082349 3.79090521 + C 4 3 2 2.920877383171 109.98828577 299.64651752 + C 1 2 3 2.547180211572 123.11719981 347.09628587 + H 1 2 3 2.084971109935 117.39808925 167.02881482 + H 2 1 3 2.108906202040 109.20427732 122.91250288 + H 2 1 3 2.102143427259 109.71507056 236.99085121 + H 3 2 1 2.096867264601 110.23088191 166.41307382 + H 3 2 1 2.102430974664 109.53297728 283.38689347 + H 4 3 2 2.111257394178 107.49000087 54.90176675 + H 5 4 3 2.090851830462 114.47461067 182.51486016 + H 6 5 4 2.081542936981 122.31571091 358.97950407 + H 6 5 4 2.080371539240 121.00813886 179.18684496 + H 7 4 3 2.102542375854 110.02608376 167.81024259 + H 7 4 3 2.108811768865 109.42932048 282.38018359 + H 8 1 2 2.085444373779 119.37240335 178.53169647 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3389 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8801 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1272 shell pairs + la=1 lb=1: 385 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.227426587281 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.577e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86297 +Total number of batches ... 1357 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4315 +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: 22.5 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: 10.5 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 -311.3831730610137356 0.00e+00 4.72e-04 3.15e-03 5.26e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3832848400101057 -1.12e-04 2.38e-04 1.36e-03 5.32e-04 0.1 + 3 -311.3832956163735162 -1.08e-05 2.94e-05 2.31e-04 5.70e-05 0.1 + 4 -311.3832954972124298 1.19e-07 1.84e-05 1.78e-04 1.56e-04 0.1 + 5 -311.3832956693198639 -1.72e-07 1.27e-05 9.55e-05 3.26e-05 0.1 + 6 -311.3832956504312506 1.89e-08 7.67e-06 7.05e-05 2.44e-05 0.1 + 7 -311.3832956817756212 -3.13e-08 2.58e-06 2.09e-05 4.62e-06 0.1 + 8 -311.3832956840727775 -2.30e-09 1.38e-06 1.63e-05 1.06e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38329568329664 Eh -8473.17024 eV + +Components: +Nuclear Repulsion : 360.22742658728055 Eh 9802.28662 eV +Electronic Energy : -671.61072227057718 Eh -18275.45686 eV +One Electron Energy: -1132.34728617224323 Eh -30812.73615 eV +Two Electron Energy: 460.73656390166605 Eh 12537.27929 eV + +Virial components: +Potential Energy : -618.93602342450220 Eh -16842.10543 eV +Kinetic Energy : 307.55272774120556 Eh 8368.93519 eV +Virial Ratio : 2.01245499583185 + +DFT components: +N(Alpha) : 30.000016311845 electrons +N(Beta) : 30.000016311845 electrons +N(Total) : 60.000032623691 electrons +E(X) : -45.336886156334 Eh +E(C) : -1.968264489095 Eh +E(XC) : -47.305150645429 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.2972e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6295e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3825e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2005e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0589e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7478e-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: 10.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018812724 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402108406936 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439607 0.000041307 -0.000040683 + 2 C : -0.000327655 -0.000315855 -0.000062394 + 3 C : -0.000047489 -0.000314035 -0.000130882 + 4 C : 0.000131013 0.000009602 0.000140017 + 5 C : 0.000453300 -0.000000297 0.000140866 + 6 C : 0.000505982 -0.000162542 -0.000078113 + 7 C : 0.000020322 0.000411384 0.000061336 + 8 C : -0.000288024 0.000378154 0.000006841 + 9 H : -0.000117533 0.000017214 -0.000009010 + 10 H : -0.000090054 -0.000096249 0.000013025 + 11 H : -0.000078774 -0.000082857 -0.000043794 + 12 H : -0.000009335 -0.000128254 -0.000017555 + 13 H : -0.000017222 -0.000071669 -0.000083548 + 14 H : 0.000037781 -0.000008461 0.000083601 + 15 H : 0.000111639 0.000010122 0.000047182 + 16 H : 0.000124041 -0.000043632 -0.000033735 + 17 H : 0.000088263 -0.000016941 -0.000013494 + 18 H : 0.000006482 0.000130223 0.000049926 + 19 H : 0.000006724 0.000137429 -0.000029975 + 20 H : -0.000069853 0.000105355 0.000000391 + +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 ... 0.0012872553 +RMS gradient ... 0.0001661839 +MAX gradient ... 0.0005059820 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000165925 0.000258360 0.000142328 + 2 C : 0.000770983 0.000690940 -0.000037560 + 3 C : -0.000841287 0.000039540 -0.000075578 + 4 C : 0.000087765 0.000284292 -0.000124691 + 5 C : 0.000162897 -0.000416938 -0.000301122 + 6 C : -0.000326725 0.000311549 0.000230795 + 7 C : -0.000351346 -0.000870113 -0.000046370 + 8 C : 0.000476259 -0.000354413 -0.000026689 + 9 H : 0.000146362 -0.000167389 0.000065055 + 10 H : -0.000219658 -0.000112325 -0.000027562 + 11 H : -0.000028410 -0.000119893 -0.000047465 + 12 H : 0.000145857 0.000087094 0.000203007 + 13 H : 0.000077231 0.000023094 0.000008365 + 14 H : 0.000055297 0.000043220 0.000004101 + 15 H : -0.000116276 -0.000107674 -0.000066360 + 16 H : -0.000025769 0.000029862 0.000043719 + 17 H : -0.000105383 0.000068671 0.000096930 + 18 H : 0.000017486 0.000177581 -0.000161857 + 19 H : 0.000058720 0.000198445 0.000085999 + 20 H : -0.000149928 -0.000063904 0.000034957 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000984485 -0.0000780485 -0.0000207557 + +Norm of the Cartesian gradient ... 0.0020492435 +RMS gradient ... 0.0002645562 +MAX gradient ... 0.0008701134 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.497 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.4%) +RI-J Coulomb gradient .... 0.106 sec ( 21.3%) +XC gradient .... 0.342 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.402108407 Eh +Current gradient norm .... 0.002049243 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 .... 0.999065926 +Lowest eigenvalues of augmented Hessian: + -0.000015165 0.003922524 0.015784748 0.019456218 0.026284349 +Length of the computed step .... 0.043252396 +The final length of the internal step .... 0.043252396 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0043916154 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0072853868 RMS(Int)= 0.0043912568 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007596 +Previously predicted energy change .... -0.000018879 +Actually observed energy change .... -0.000025308 +Ratio of predicted to observed change .... 1.340484837 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000253075 0.0000050000 NO + RMS gradient 0.0001655282 0.0001000000 NO + MAX gradient 0.0007138756 0.0003000000 NO + RMS step 0.0043916154 0.0020000000 NO + MAX step 0.0122118584 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.17 + Max(Dihed) 0.70 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) 1.5055 -0.000423 0.0003 1.5059 + 2. B(C 2,C 1) 1.5335 -0.000693 0.0005 1.5341 + 3. B(C 3,C 2) 1.5341 -0.000260 0.0000 1.5341 + 4. B(C 4,C 3) 1.5063 -0.000411 0.0004 1.5067 + 5. B(C 5,C 4) 1.3439 -0.000714 0.0003 1.3442 + 6. B(C 6,C 3) 1.5457 -0.000456 0.0009 1.5465 + 7. B(C 7,C 0) 1.3479 -0.000489 0.0003 1.3482 + 8. B(C 7,C 6) 1.5051 -0.000472 0.0005 1.5056 + 9. B(H 8,C 0) 1.1033 -0.000163 0.0001 1.1035 + 10. B(H 9,C 1) 1.1160 0.000088 -0.0001 1.1159 + 11. B(H 10,C 1) 1.1124 0.000108 -0.0002 1.1122 + 12. B(H 11,C 2) 1.1096 0.000008 -0.0000 1.1096 + 13. B(H 12,C 2) 1.1126 0.000015 -0.0000 1.1125 + 14. B(H 13,C 3) 1.1172 -0.000021 -0.0000 1.1172 + 15. B(H 14,C 4) 1.1064 -0.000161 0.0001 1.1065 + 16. B(H 15,C 5) 1.1015 -0.000039 0.0000 1.1015 + 17. B(H 16,C 5) 1.1009 -0.000093 0.0001 1.1010 + 18. B(H 17,C 6) 1.1126 0.000000 0.0000 1.1126 + 19. B(H 18,C 6) 1.1159 0.000024 -0.0002 1.1158 + 20. B(H 19,C 7) 1.1036 0.000012 -0.0000 1.1036 + 21. A(C 7,C 0,H 8) 119.48 0.000165 -0.04 119.44 + 22. A(C 1,C 0,H 8) 117.40 -0.000145 0.06 117.46 + 23. A(C 1,C 0,C 7) 123.12 -0.000020 -0.02 123.10 + 24. A(H 9,C 1,H 10) 104.58 -0.000090 0.11 104.69 + 25. A(C 0,C 1,H 9) 109.20 -0.000115 0.06 109.27 + 26. A(C 0,C 1,H 10) 109.72 0.000072 -0.04 109.67 + 27. A(C 0,C 1,C 2) 112.60 0.000053 -0.07 112.53 + 28. A(C 2,C 1,H 9) 110.32 0.000110 -0.08 110.25 + 29. A(C 2,C 1,H 10) 110.11 -0.000041 0.03 110.14 + 30. A(C 1,C 2,H 12) 109.53 0.000083 -0.05 109.48 + 31. A(C 3,C 2,H 12) 108.73 -0.000068 0.06 108.79 + 32. A(H 11,C 2,H 12) 106.59 0.000040 0.04 106.62 + 33. A(C 3,C 2,H 11) 110.18 -0.000158 0.06 110.24 + 34. A(C 1,C 2,C 3) 111.44 -0.000010 -0.08 111.37 + 35. A(C 1,C 2,H 11) 110.23 0.000114 -0.02 110.21 + 36. A(C 2,C 3,C 4) 115.16 -0.000029 0.04 115.20 + 37. A(C 4,C 3,C 6) 110.54 0.000067 -0.09 110.45 + 38. A(C 6,C 3,H 13) 106.24 0.000003 0.04 106.29 + 39. A(C 4,C 3,H 13) 106.95 -0.000048 0.01 106.97 + 40. A(C 2,C 3,H 13) 107.49 0.000051 -0.03 107.46 + 41. A(C 2,C 3,C 6) 109.99 -0.000042 0.02 110.01 + 42. A(C 5,C 4,H 14) 118.35 0.000011 0.01 118.36 + 43. A(C 3,C 4,H 14) 114.47 -0.000101 0.05 114.53 + 44. A(C 3,C 4,C 5) 127.16 0.000090 -0.06 127.10 + 45. A(H 15,C 5,H 16) 116.68 0.000117 -0.01 116.67 + 46. A(C 4,C 5,H 16) 121.01 -0.000146 0.01 121.02 + 47. A(C 4,C 5,H 15) 122.32 0.000029 -0.00 122.32 + 48. A(C 7,C 6,H 17) 109.90 -0.000048 -0.01 109.89 + 49. A(C 3,C 6,H 17) 110.03 0.000083 -0.15 109.88 + 50. A(H 17,C 6,H 18) 104.74 -0.000234 0.17 104.91 + 51. A(C 3,C 6,C 7) 112.56 -0.000028 0.07 112.63 + 52. A(C 7,C 6,H 18) 109.89 0.000088 -0.09 109.80 + 53. A(C 3,C 6,H 18) 109.43 0.000127 0.01 109.44 + 54. A(C 6,C 7,H 19) 117.37 0.000147 -0.07 117.30 + 55. A(C 0,C 7,C 6) 123.26 0.000032 0.02 123.27 + 56. A(C 0,C 7,H 19) 119.37 -0.000178 0.05 119.42 + 57. D(H 9,C 1,C 0,H 8) -70.06 0.000109 -0.69 -70.75 + 58. D(C 2,C 1,C 0,H 8) 167.03 0.000015 -0.59 166.44 + 59. D(C 2,C 1,C 0,C 7) -12.90 0.000024 -0.48 -13.38 + 60. D(H 10,C 1,C 0,C 7) -135.91 -0.000013 -0.44 -136.35 + 61. D(H 9,C 1,C 0,C 7) 110.01 0.000118 -0.58 109.43 + 62. D(C 3,C 2,C 1,H 9) -78.54 0.000000 0.54 -78.00 + 63. D(C 3,C 2,C 1,H 10) 166.53 0.000069 0.43 166.97 + 64. D(C 3,C 2,C 1,C 0) 43.75 -0.000032 0.51 44.26 + 65. D(H 11,C 2,C 1,H 9) 44.13 -0.000129 0.54 44.67 + 66. D(H 11,C 2,C 1,C 0) 166.41 -0.000160 0.52 166.93 + 67. D(H 11,C 2,C 1,H 10) -70.80 -0.000060 0.44 -70.36 + 68. D(C 4,C 3,C 2,H 12) -65.20 0.000016 -0.11 -65.31 + 69. D(C 4,C 3,C 2,C 1) 173.97 -0.000036 -0.03 173.94 + 70. D(C 6,C 3,C 2,C 1) -60.35 -0.000004 -0.10 -60.45 + 71. D(C 4,C 3,C 2,H 11) 51.27 -0.000064 0.01 51.28 + 72. D(C 6,C 3,C 2,H 12) 60.48 0.000049 -0.18 60.30 + 73. D(C 6,C 3,C 2,H 11) 176.95 -0.000031 -0.06 176.89 + 74. D(H 14,C 4,C 3,C 6) 57.12 0.000043 -0.22 56.90 + 75. D(H 14,C 4,C 3,C 2) -177.49 0.000019 -0.24 -177.72 + 76. D(C 5,C 4,C 3,H 13) 123.15 0.000029 -0.26 122.89 + 77. D(C 5,C 4,C 3,C 6) -121.61 0.000040 -0.25 -121.85 + 78. D(C 5,C 4,C 3,C 2) 3.79 0.000017 -0.26 3.53 + 79. D(H 16,C 5,C 4,H 14) 0.51 0.000012 -0.03 0.48 + 80. D(H 16,C 5,C 4,C 3) 179.19 0.000014 -0.01 179.18 + 81. D(H 15,C 5,C 4,H 14) -179.70 -0.000006 0.01 -179.69 + 82. D(H 15,C 5,C 4,C 3) -1.02 -0.000005 0.03 -0.99 + 83. D(H 17,C 6,C 3,C 2) 167.81 0.000012 -0.43 167.38 + 84. D(C 7,C 6,C 3,H 13) -71.17 -0.000007 -0.37 -71.54 + 85. D(C 7,C 6,C 3,C 4) 173.14 0.000014 -0.36 172.78 + 86. D(H 17,C 6,C 3,C 4) -63.92 -0.000007 -0.43 -64.35 + 87. D(C 7,C 6,C 3,C 2) 44.87 0.000033 -0.36 44.51 + 88. D(H 17,C 6,C 3,H 13) 51.77 -0.000028 -0.44 51.33 + 89. D(H 19,C 7,C 6,H 17) 41.86 -0.000103 0.70 42.56 + 90. D(H 19,C 7,C 6,C 3) 164.87 -0.000050 0.55 165.42 + 91. D(C 0,C 7,C 6,H 18) 107.36 0.000135 0.44 107.80 + 92. D(C 0,C 7,C 6,H 17) -137.88 -0.000124 0.59 -137.29 + 93. D(C 0,C 7,C 6,C 3) -14.87 -0.000071 0.45 -14.43 + 94. D(H 19,C 7,C 0,H 8) -1.40 -0.000015 -0.01 -1.41 + 95. D(H 19,C 7,C 0,C 1) 178.53 -0.000025 -0.12 178.41 + 96. D(C 6,C 7,C 0,H 8) 178.34 0.000007 0.10 178.44 + 97. D(C 6,C 7,C 0,C 1) -1.73 -0.000002 -0.01 -1.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.321 %) +Internal coordinates : 0.000 s ( 0.362 %) +B/P matrices and projection : 0.001 s (11.812 %) +Hessian update/contruction : 0.000 s ( 3.897 %) +Making the step : 0.001 s (10.145 %) +Converting the step to Cartesian: 0.000 s ( 0.944 %) +Storing new data : 0.000 s ( 0.362 %) +Checking convergence : 0.000 s ( 0.382 %) +Final printing : 0.004 s (71.756 %) +Total time : 0.005 s + +Time for energy+gradient : 4.063 s +Time for complete geometry iter : 4.668 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.285403 0.353773 -0.193549 + C -1.687904 -1.025325 -0.287196 + C -0.166061 -0.994754 -0.477884 + C 0.493992 0.025925 0.458064 + C 2.000679 0.027068 0.445632 + C 2.805672 -0.714001 -0.335238 + C -0.050007 1.443244 0.163223 + C -1.545644 1.465468 -0.007908 + H -3.381529 0.440755 -0.286151 + H -1.950563 -1.603520 0.630340 + H -2.167050 -1.585233 -1.120242 + H 0.262016 -2.004270 -0.308025 + H 0.070607 -0.721545 -1.530047 + H 0.176781 -0.220825 1.500483 + H 2.465318 0.739556 1.153349 + H 2.412999 -1.439218 -1.065457 + H 3.900895 -0.622763 -0.269411 + H 0.248287 2.140049 0.977728 + H 0.441352 1.846307 -0.753875 + H -2.044438 2.449309 0.025481 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.318786 0.668533 -0.365755 + 1 C 6.0000 0 12.011 -3.189677 -1.937583 -0.542721 + 2 C 6.0000 0 12.011 -0.313810 -1.879813 -0.903069 + 3 C 6.0000 0 12.011 0.933509 0.048992 0.865615 + 4 C 6.0000 0 12.011 3.780735 0.051151 0.842122 + 5 C 6.0000 0 12.011 5.301951 -1.349266 -0.633508 + 6 C 6.0000 0 12.011 -0.094499 2.727336 0.308447 + 7 C 6.0000 0 12.011 -2.920845 2.769333 -0.014943 + 8 H 1.0000 0 1.008 -6.390164 0.832906 -0.540748 + 9 H 1.0000 0 1.008 -3.686030 -3.030214 1.191170 + 10 H 1.0000 0 1.008 -4.095131 -2.995656 -2.116950 + 11 H 1.0000 0 1.008 0.495138 -3.787522 -0.582082 + 12 H 1.0000 0 1.008 0.133429 -1.363522 -2.891369 + 13 H 1.0000 0 1.008 0.334067 -0.417300 2.835502 + 14 H 1.0000 0 1.008 4.658777 1.397558 2.179514 + 15 H 1.0000 0 1.008 4.559908 -2.719728 -2.013421 + 16 H 1.0000 0 1.008 7.371624 -1.176851 -0.509112 + 17 H 1.0000 0 1.008 0.469195 4.044107 1.847639 + 18 H 1.0000 0 1.008 0.834034 3.489015 -1.424617 + 19 H 1.0000 0 1.008 -3.863428 4.628523 0.048152 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505883059599 0.00000000 0.00000000 + C 2 1 0 1.534047902843 112.52579815 0.00000000 + C 3 2 1 1.534096996575 111.36164272 44.26093050 + C 4 3 2 1.506739108802 115.19567014 173.93864644 + C 5 4 3 1.344229443502 127.09979051 3.52999422 + C 4 3 2 1.546498483204 110.00436805 299.55140222 + C 1 2 3 1.348173849087 123.09406987 346.61573844 + H 1 2 3 1.103463967110 117.45867882 166.43879644 + H 2 1 3 1.115872307705 109.26885495 122.80950857 + H 2 1 3 1.112224361422 109.67446038 237.03419121 + H 3 2 1 1.109605854469 110.21621306 166.93548429 + H 3 2 1 1.112520513685 109.48094716 283.91655131 + H 4 3 2 1.117204875777 107.46637041 54.85466449 + H 5 4 3 1.106522658650 114.52600295 182.27648636 + H 6 5 4 1.101522361316 122.31502448 359.00905946 + H 6 5 4 1.100987153577 121.01740153 179.18042353 + H 7 4 3 1.112625272586 109.88204299 167.38111656 + H 7 4 3 1.115778405779 109.44253314 282.08506056 + H 8 1 2 1.103563685317 119.42557028 178.41317748 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845706572353 0.00000000 0.00000000 + C 2 1 0 2.898930412690 112.52579815 0.00000000 + C 3 2 1 2.899023186398 111.36164272 44.26093050 + C 4 3 2 2.847324270904 115.19567014 173.93864644 + C 5 4 3 2.540225509371 127.09979051 3.52999422 + C 4 3 2 2.922458599781 110.00436805 299.55140222 + C 1 2 3 2.547679355688 123.09406987 346.61573844 + H 1 2 3 2.085244696487 117.45867882 166.43879644 + H 2 1 3 2.108693061989 109.26885495 122.80950857 + H 2 1 3 2.101799442562 109.67446038 237.03419121 + H 3 2 1 2.096851181541 110.21621306 166.93548429 + H 3 2 1 2.102359089234 109.48094716 283.91655131 + H 4 3 2 2.111211250700 107.46637041 54.85466449 + H 5 4 3 2.091024785827 114.52600295 182.27648636 + H 6 5 4 2.081575593278 122.31502448 359.00905946 + H 6 5 4 2.080564197225 121.01740153 179.18042353 + H 7 4 3 2.102557054866 109.88204299 167.38111656 + H 7 4 3 2.108515613065 109.44253314 282.08506056 + H 8 1 2 2.085433136590 119.42557028 178.41317748 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3388 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8801 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 385 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.174493656859 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.593e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86298 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4315 +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: 22.5 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: 10.5 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 -311.3832595948499034 0.00e+00 2.96e-04 1.88e-03 3.15e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3833029826849383 -4.34e-05 1.51e-04 8.14e-04 3.19e-04 0.1 + 3 -311.3833071726986077 -4.19e-06 2.82e-05 1.88e-04 2.68e-05 0.1 + 4 -311.3833070905891987 8.21e-08 1.74e-05 1.54e-04 6.39e-05 0.1 + 5 -311.3833072252381839 -1.35e-07 9.24e-06 1.16e-04 2.47e-05 0.1 + 6 -311.3833072073985591 1.78e-08 6.54e-06 8.05e-05 5.04e-05 0.1 + 7 -311.3833072299971150 -2.26e-08 1.61e-06 1.04e-05 1.69e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38330723156713 Eh -8473.17056 eV + +Components: +Nuclear Repulsion : 360.17449365685917 Eh 9800.84624 eV +Electronic Energy : -671.55780088842630 Eh -18274.01680 eV +One Electron Energy: -1132.24311309065752 Eh -30809.90145 eV +Two Electron Energy: 460.68531220223127 Eh 12535.88466 eV + +Virial components: +Potential Energy : -618.93090705599161 Eh -16841.96621 eV +Kinetic Energy : 307.54759982442442 Eh 8368.79565 eV +Virial Ratio : 2.01247191462178 + +DFT components: +N(Alpha) : 30.000020272882 electrons +N(Beta) : 30.000020272882 electrons +N(Total) : 60.000040545765 electrons +E(X) : -45.335682577384 Eh +E(C) : -1.968162844162 Eh +E(XC) : -47.303845421546 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.2599e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0366e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6063e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0214e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6875e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.3574e-06 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: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018810788 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402118019686 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439521 0.000041318 -0.000041757 + 2 C : -0.000327425 -0.000315928 -0.000061413 + 3 C : -0.000047758 -0.000314041 -0.000131106 + 4 C : 0.000131008 0.000009176 0.000140275 + 5 C : 0.000453477 0.000000088 0.000140510 + 6 C : 0.000505926 -0.000162458 -0.000078500 + 7 C : 0.000020405 0.000411326 0.000062729 + 8 C : -0.000288047 0.000378299 0.000005841 + 9 H : -0.000117497 0.000017314 -0.000009461 + 10 H : -0.000090064 -0.000096238 0.000013347 + 11 H : -0.000078755 -0.000082906 -0.000043396 + 12 H : -0.000009333 -0.000128237 -0.000017893 + 13 H : -0.000017576 -0.000071490 -0.000083564 + 14 H : 0.000037879 -0.000008801 0.000083785 + 15 H : 0.000111615 0.000010217 0.000046946 + 16 H : 0.000123965 -0.000043593 -0.000033775 + 17 H : 0.000088218 -0.000016914 -0.000013609 + 18 H : 0.000006405 0.000129983 0.000050516 + 19 H : 0.000006808 0.000137474 -0.000029409 + 20 H : -0.000069727 0.000105413 -0.000000067 + +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 ... 0.0012873165 +RMS gradient ... 0.0001661918 +MAX gradient ... 0.0005059257 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000065082 0.000000767 0.000074585 + 2 C : 0.000472918 0.000401339 0.000047805 + 3 C : -0.000478600 0.000017767 -0.000142339 + 4 C : -0.000027737 -0.000046242 0.000074678 + 5 C : 0.000177729 -0.000064119 -0.000079513 + 6 C : -0.000251021 0.000084965 0.000068027 + 7 C : -0.000047272 -0.000352915 -0.000226523 + 8 C : 0.000248249 -0.000031188 -0.000051042 + 9 H : 0.000061599 -0.000086935 0.000013075 + 10 H : -0.000077622 -0.000055924 -0.000002243 + 11 H : -0.000037893 -0.000000915 -0.000051047 + 12 H : 0.000109598 0.000059707 0.000164568 + 13 H : -0.000012375 0.000026665 0.000005355 + 14 H : 0.000060371 -0.000010533 -0.000002907 + 15 H : -0.000039841 -0.000064959 -0.000035182 + 16 H : -0.000015811 0.000018259 0.000024831 + 17 H : -0.000043751 0.000068925 0.000079328 + 18 H : -0.000007452 -0.000025409 0.000041365 + 19 H : -0.000082358 0.000090861 0.000004323 + 20 H : -0.000073814 -0.000030114 -0.000007143 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001050478 -0.0000870051 -0.0000238779 + +Norm of the Cartesian gradient ... 0.0010640616 +RMS gradient ... 0.0001373698 +MAX gradient ... 0.0004785997 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.502 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.4%) +RI-J Coulomb gradient .... 0.113 sec ( 22.6%) +XC gradient .... 0.340 sec ( 67.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.402118020 Eh +Current gradient norm .... 0.001064062 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 .... 0.999886519 +Lowest eigenvalues of augmented Hessian: + -0.000003538 0.003707533 0.015335590 0.018615328 0.026272378 +Length of the computed step .... 0.015066555 +The final length of the internal step .... 0.015066555 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0015297769 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024163756 RMS(Int)= 0.0015295818 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001769 +Previously predicted energy change .... -0.000007596 +Actually observed energy change .... -0.000009613 +Ratio of predicted to observed change .... 1.265427892 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000096127 0.0000050000 NO + RMS gradient 0.0000903940 0.0001000000 YES + MAX gradient 0.0004210279 0.0003000000 NO + RMS step 0.0015297769 0.0020000000 YES + MAX step 0.0043805605 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.07 + Max(Dihed) 0.25 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) 1.5059 -0.000261 0.0004 1.5062 + 2. B(C 2,C 1) 1.5340 -0.000421 0.0006 1.5347 + 3. B(C 3,C 2) 1.5341 -0.000163 0.0002 1.5343 + 4. B(C 4,C 3) 1.5067 -0.000173 0.0003 1.5070 + 5. B(C 5,C 4) 1.3442 -0.000379 0.0003 1.3445 + 6. B(C 6,C 3) 1.5465 -0.000171 0.0004 1.5469 + 7. B(C 7,C 0) 1.3482 -0.000185 0.0002 1.3483 + 8. B(C 7,C 6) 1.5056 -0.000235 0.0004 1.5060 + 9. B(H 8,C 0) 1.1035 -0.000069 0.0001 1.1036 + 10. B(H 9,C 1) 1.1159 0.000045 -0.0001 1.1158 + 11. B(H 10,C 1) 1.1122 0.000055 -0.0001 1.1121 + 12. B(H 11,C 2) 1.1096 0.000013 -0.0000 1.1096 + 13. B(H 12,C 2) 1.1125 -0.000000 -0.0000 1.1125 + 14. B(H 13,C 3) 1.1172 -0.000018 0.0000 1.1172 + 15. B(H 14,C 4) 1.1065 -0.000082 0.0001 1.1066 + 16. B(H 15,C 5) 1.1015 -0.000022 0.0000 1.1016 + 17. B(H 16,C 5) 1.1010 -0.000033 0.0001 1.1010 + 18. B(H 17,C 6) 1.1126 0.000013 -0.0000 1.1126 + 19. B(H 18,C 6) 1.1158 -0.000009 -0.0000 1.1157 + 20. B(H 19,C 7) 1.1036 0.000006 -0.0000 1.1036 + 21. A(C 7,C 0,H 8) 119.45 0.000094 -0.03 119.42 + 22. A(C 1,C 0,H 8) 117.46 -0.000074 0.03 117.49 + 23. A(C 1,C 0,C 7) 123.09 -0.000021 0.00 123.09 + 24. A(H 9,C 1,H 10) 104.69 -0.000015 0.05 104.74 + 25. A(C 0,C 1,H 9) 109.27 -0.000046 0.02 109.29 + 26. A(C 0,C 1,H 10) 109.67 -0.000044 0.01 109.68 + 27. A(C 0,C 1,C 2) 112.53 0.000091 -0.04 112.49 + 28. A(C 2,C 1,H 9) 110.25 0.000021 -0.04 110.21 + 29. A(C 2,C 1,H 10) 110.14 -0.000016 0.01 110.15 + 30. A(C 1,C 2,H 12) 109.48 0.000007 -0.02 109.46 + 31. A(C 3,C 2,H 12) 108.79 -0.000007 0.01 108.80 + 32. A(H 11,C 2,H 12) 106.63 0.000052 -0.01 106.61 + 33. A(C 3,C 2,H 11) 110.24 -0.000128 0.07 110.31 + 34. A(C 1,C 2,C 3) 111.36 -0.000029 -0.01 111.35 + 35. A(C 1,C 2,H 11) 110.22 0.000108 -0.03 110.19 + 36. A(C 2,C 3,C 4) 115.20 0.000050 -0.00 115.19 + 37. A(C 4,C 3,C 6) 110.46 -0.000014 -0.01 110.44 + 38. A(C 6,C 3,H 13) 106.29 0.000068 -0.00 106.28 + 39. A(C 4,C 3,H 13) 106.97 -0.000058 0.02 106.98 + 40. A(C 2,C 3,H 13) 107.47 0.000023 -0.01 107.45 + 41. A(C 2,C 3,C 6) 110.00 -0.000065 0.01 110.02 + 42. A(C 5,C 4,H 14) 118.36 0.000036 -0.00 118.36 + 43. A(C 3,C 4,H 14) 114.53 0.000024 0.01 114.54 + 44. A(C 3,C 4,C 5) 127.10 -0.000060 -0.01 127.09 + 45. A(H 15,C 5,H 16) 116.67 0.000092 -0.02 116.65 + 46. A(C 4,C 5,H 16) 121.02 -0.000132 0.03 121.05 + 47. A(C 4,C 5,H 15) 122.32 0.000039 -0.01 122.31 + 48. A(C 7,C 6,H 17) 109.90 -0.000022 0.01 109.91 + 49. A(C 3,C 6,H 17) 109.88 -0.000055 -0.01 109.87 + 50. A(H 17,C 6,H 18) 104.92 0.000007 0.04 104.96 + 51. A(C 3,C 6,C 7) 112.62 0.000043 0.02 112.64 + 52. A(C 7,C 6,H 18) 109.80 -0.000104 -0.01 109.79 + 53. A(C 3,C 6,H 18) 109.44 0.000129 -0.05 109.40 + 54. A(C 6,C 7,H 19) 117.30 0.000114 -0.04 117.27 + 55. A(C 0,C 7,C 6) 123.27 -0.000061 0.02 123.29 + 56. A(C 0,C 7,H 19) 119.43 -0.000052 0.02 119.45 + 57. D(H 9,C 1,C 0,H 8) -70.75 0.000044 -0.25 -71.00 + 58. D(C 2,C 1,C 0,H 8) 166.44 -0.000013 -0.18 166.26 + 59. D(C 2,C 1,C 0,C 7) -13.38 -0.000003 -0.19 -13.57 + 60. D(H 10,C 1,C 0,C 7) -136.35 -0.000014 -0.18 -136.53 + 61. D(H 9,C 1,C 0,C 7) 109.43 0.000053 -0.25 109.18 + 62. D(C 3,C 2,C 1,H 9) -78.00 0.000016 0.19 -77.80 + 63. D(C 3,C 2,C 1,H 10) 166.97 0.000031 0.15 167.12 + 64. D(C 3,C 2,C 1,C 0) 44.26 0.000036 0.16 44.42 + 65. D(H 11,C 2,C 1,H 9) 44.68 -0.000092 0.25 44.93 + 66. D(H 11,C 2,C 1,C 0) 166.94 -0.000072 0.22 167.15 + 67. D(H 11,C 2,C 1,H 10) -70.36 -0.000077 0.21 -70.15 + 68. D(C 4,C 3,C 2,H 12) -65.31 0.000009 -0.04 -65.35 + 69. D(C 4,C 3,C 2,C 1) 173.94 0.000024 -0.01 173.93 + 70. D(C 6,C 3,C 2,C 1) -60.45 -0.000010 -0.02 -60.47 + 71. D(C 4,C 3,C 2,H 11) 51.28 -0.000004 -0.01 51.26 + 72. D(C 6,C 3,C 2,H 12) 60.30 -0.000025 -0.05 60.25 + 73. D(C 6,C 3,C 2,H 11) 176.89 -0.000038 -0.02 176.87 + 74. D(H 14,C 4,C 3,C 6) 56.90 0.000049 -0.13 56.77 + 75. D(H 14,C 4,C 3,C 2) -177.72 -0.000011 -0.12 -177.85 + 76. D(C 5,C 4,C 3,H 13) 122.89 0.000003 -0.12 122.77 + 77. D(C 5,C 4,C 3,C 6) -121.85 0.000045 -0.13 -121.98 + 78. D(C 5,C 4,C 3,C 2) 3.53 -0.000015 -0.12 3.41 + 79. D(H 16,C 5,C 4,H 14) 0.48 0.000001 -0.00 0.47 + 80. D(H 16,C 5,C 4,C 3) 179.18 0.000005 -0.01 179.17 + 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 0.01 -179.69 + 82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 0.01 -0.99 + 83. D(H 17,C 6,C 3,C 2) 167.38 0.000001 -0.10 167.28 + 84. D(C 7,C 6,C 3,H 13) -71.54 0.000008 -0.11 -71.65 + 85. D(C 7,C 6,C 3,C 4) 172.78 0.000045 -0.12 172.66 + 86. D(H 17,C 6,C 3,C 4) -64.35 0.000007 -0.10 -64.46 + 87. D(C 7,C 6,C 3,C 2) 44.51 0.000039 -0.12 44.39 + 88. D(H 17,C 6,C 3,H 13) 51.33 -0.000031 -0.09 51.24 + 89. D(H 19,C 7,C 6,H 17) 42.56 0.000016 0.17 42.73 + 90. D(H 19,C 7,C 6,C 3) 165.43 -0.000040 0.17 165.60 + 91. D(C 0,C 7,C 6,H 18) 107.80 0.000083 0.05 107.86 + 92. D(C 0,C 7,C 6,H 17) -137.29 0.000020 0.11 -137.18 + 93. D(C 0,C 7,C 6,C 3) -14.42 -0.000036 0.11 -14.31 + 94. D(H 19,C 7,C 0,H 8) -1.41 0.000000 -0.01 -1.42 + 95. D(H 19,C 7,C 0,C 1) 178.41 -0.000009 -0.01 178.40 + 96. D(C 6,C 7,C 0,H 8) 178.44 -0.000003 0.05 178.49 + 97. D(C 6,C 7,C 0,C 1) -1.74 -0.000013 0.05 -1.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.861 %) +Internal coordinates : 0.000 s ( 1.270 %) +B/P matrices and projection : 0.001 s (26.517 %) +Hessian update/contruction : 0.000 s ( 4.219 %) +Making the step : 0.001 s (11.666 %) +Converting the step to Cartesian: 0.000 s ( 0.947 %) +Storing new data : 0.000 s ( 0.366 %) +Checking convergence : 0.000 s ( 0.409 %) +Final printing : 0.002 s (53.702 %) +Total time : 0.005 s + +Time for energy+gradient : 4.091 s +Time for complete geometry iter : 4.717 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.285803 0.353782 -0.194963 + C -1.688267 -1.025848 -0.286314 + C -0.165942 -0.994566 -0.478241 + C 0.494199 0.025705 0.458352 + C 2.001148 0.027447 0.445176 + C 2.806067 -0.714522 -0.335403 + C -0.050327 1.443594 0.164992 + C -1.546100 1.465558 -0.008420 + H -3.381767 0.441509 -0.289983 + H -1.949133 -1.602042 0.632875 + H -2.167794 -1.587419 -1.117851 + H 0.261998 -2.004470 -0.310533 + H 0.069378 -0.720059 -1.530362 + H 0.177295 -0.222096 1.500628 + H 2.466082 0.741047 1.151742 + H 2.413046 -1.440713 -1.064513 + H 3.901406 -0.623167 -0.270798 + H 0.246726 2.139069 0.981035 + H 0.442083 1.847443 -0.751159 + H -2.044298 2.449750 0.023058 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.319541 0.668551 -0.368427 + 1 C 6.0000 0 12.011 -3.190362 -1.938572 -0.541054 + 2 C 6.0000 0 12.011 -0.313585 -1.879458 -0.903745 + 3 C 6.0000 0 12.011 0.933901 0.048575 0.866160 + 4 C 6.0000 0 12.011 3.781621 0.051867 0.841260 + 5 C 6.0000 0 12.011 5.302697 -1.350251 -0.633819 + 6 C 6.0000 0 12.011 -0.095105 2.727998 0.311790 + 7 C 6.0000 0 12.011 -2.921705 2.769504 -0.015912 + 8 H 1.0000 0 1.008 -6.390613 0.834332 -0.547988 + 9 H 1.0000 0 1.008 -3.683327 -3.027421 1.195960 + 10 H 1.0000 0 1.008 -4.096537 -2.999787 -2.112433 + 11 H 1.0000 0 1.008 0.495104 -3.787899 -0.586823 + 12 H 1.0000 0 1.008 0.131106 -1.360714 -2.891965 + 13 H 1.0000 0 1.008 0.335039 -0.419701 2.835777 + 14 H 1.0000 0 1.008 4.660220 1.400375 2.176477 + 15 H 1.0000 0 1.008 4.559997 -2.722553 -2.011637 + 16 H 1.0000 0 1.008 7.372589 -1.177615 -0.511734 + 17 H 1.0000 0 1.008 0.466245 4.042254 1.853888 + 18 H 1.0000 0 1.008 0.835417 3.491161 -1.419484 + 19 H 1.0000 0 1.008 -3.863163 4.629356 0.043574 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506244392381 0.00000000 0.00000000 + C 2 1 0 1.534694393497 112.48386702 0.00000000 + C 3 2 1 1.534257658217 111.34675548 44.42276065 + C 4 3 2 1.507007125443 115.19385528 173.92796197 + C 5 4 3 1.344512936469 127.09111921 3.40928972 + C 4 3 2 1.546925907182 110.01705732 299.53279515 + C 1 2 3 1.348334340160 123.09298127 346.42919695 + H 1 2 3 1.103568144492 117.48799068 166.25553968 + H 2 1 3 1.115776949579 109.28614683 122.74774010 + H 2 1 3 1.112098745942 109.68259188 237.04190385 + H 3 2 1 1.109578114310 110.18884391 167.15457157 + H 3 2 1 1.112514582188 109.45799979 284.09232939 + H 4 3 2 1.117216901764 107.45526663 54.83265333 + H 5 4 3 1.106627517103 114.53712845 182.15392295 + H 6 5 4 1.101553311872 122.30848064 359.01426420 + H 6 5 4 1.101039512077 121.04538425 179.17442642 + H 7 4 3 1.112588067833 109.86932383 167.27979261 + H 7 4 3 1.115748226316 109.39790642 282.00578866 + H 8 1 2 1.103551182395 119.44912730 178.40353331 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846389392355 0.00000000 0.00000000 + C 2 1 0 2.900152102974 112.48386702 0.00000000 + C 3 2 1 2.899326792902 111.34675548 44.42276065 + C 4 3 2 2.847830748955 115.19385528 173.92796197 + C 5 4 3 2.540761233440 127.09111921 3.40928972 + C 4 3 2 2.923266314042 110.01705732 299.53279515 + C 1 2 3 2.547982639865 123.09298127 346.42919695 + H 1 2 3 2.085441563210 117.48799068 166.25553968 + H 2 1 3 2.108512861247 109.28614683 122.74774010 + H 2 1 3 2.101562063708 109.68259188 237.04190385 + H 3 2 1 2.096798760240 110.18884391 167.15457157 + H 3 2 1 2.102347880330 109.45799979 284.09232939 + H 4 3 2 2.111233976522 107.45526663 54.83265333 + H 5 4 3 2.091222939585 114.53712845 182.15392295 + H 6 5 4 2.081634081352 122.30848064 359.01426420 + H 6 5 4 2.080663140452 121.04538425 179.17442642 + H 7 4 3 2.102486748072 109.86932383 167.27979261 + H 7 4 3 2.108458582146 109.39790642 282.00578866 + H 8 1 2 2.085409509491 119.44912730 178.40353331 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3388 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8799 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 385 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.114187177230 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.609e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86294 +Total number of batches ... 1358 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4315 +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: 22.5 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: 10.5 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 -311.3833069223862822 0.00e+00 1.09e-04 6.43e-04 8.81e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3833121063976250 -5.18e-06 5.42e-05 2.83e-04 8.95e-05 0.1 + 3 -311.3833125933527981 -4.87e-07 2.06e-05 9.61e-05 2.60e-05 0.1 + 4 -311.3833125536756370 3.97e-08 1.34e-05 7.68e-05 6.07e-05 0.1 + 5 -311.3833126197642969 -6.61e-08 7.31e-06 6.80e-05 2.35e-05 0.1 + 6 -311.3833126092755492 1.05e-08 5.16e-06 4.25e-05 4.02e-05 0.1 + 7 -311.3833126233880648 -1.41e-08 1.02e-06 9.06e-06 1.56e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38331262194379 Eh -8473.17070 eV + +Components: +Nuclear Repulsion : 360.11418717723041 Eh 9799.20522 eV +Electronic Energy : -671.49749979917419 Eh -18272.37592 eV +One Electron Energy: -1132.12359161114387 Eh -30806.64911 eV +Two Electron Energy: 460.62609181196962 Eh 12534.27319 eV + +Virial components: +Potential Energy : -618.92622150249440 Eh -16841.83871 eV +Kinetic Energy : 307.54290888055067 Eh 8368.66801 eV +Virial Ratio : 2.01248737535641 + +DFT components: +N(Alpha) : 30.000021341835 electrons +N(Beta) : 30.000021341835 electrons +N(Total) : 60.000042683671 electrons +E(X) : -45.334586503515 Eh +E(C) : -1.968064308866 Eh +E(XC) : -47.302650812381 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4113e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.0600e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0154e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.9851e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5586e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.7934e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018807602 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402120223502 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000439505 0.000041296 -0.000042146 + 2 C : -0.000327266 -0.000316018 -0.000061161 + 3 C : -0.000047818 -0.000314000 -0.000131236 + 4 C : 0.000131065 0.000009143 0.000140363 + 5 C : 0.000453453 0.000000250 0.000140319 + 6 C : 0.000505791 -0.000162454 -0.000078548 + 7 C : 0.000020493 0.000411356 0.000063204 + 8 C : -0.000288057 0.000378283 0.000005645 + 9 H : -0.000117462 0.000017352 -0.000009619 + 10 H : -0.000090058 -0.000096241 0.000013436 + 11 H : -0.000078722 -0.000082930 -0.000043272 + 12 H : -0.000009355 -0.000128246 -0.000018046 + 13 H : -0.000017669 -0.000071410 -0.000083591 + 14 H : 0.000037921 -0.000008880 0.000083858 + 15 H : 0.000111587 0.000010259 0.000046838 + 16 H : 0.000123910 -0.000043591 -0.000033745 + 17 H : 0.000088169 -0.000016917 -0.000013642 + 18 H : 0.000006370 0.000129904 0.000050697 + 19 H : 0.000006841 0.000137442 -0.000029181 + 20 H : -0.000069690 0.000105401 -0.000000172 + +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 ... 0.0012872399 +RMS gradient ... 0.0001661820 +MAX gradient ... 0.0005057914 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000013908 -0.000044328 0.000012558 + 2 C : 0.000150961 0.000092183 0.000068989 + 3 C : -0.000130126 -0.000046042 -0.000127604 + 4 C : -0.000043737 -0.000078095 0.000101370 + 5 C : 0.000081680 0.000076624 0.000054268 + 6 C : -0.000073739 -0.000055597 -0.000055133 + 7 C : 0.000079651 -0.000037866 -0.000157533 + 8 C : 0.000053740 0.000110573 -0.000021319 + 9 H : -0.000000512 -0.000037865 -0.000003131 + 10 H : -0.000019311 -0.000023103 -0.000013013 + 11 H : -0.000030177 0.000034421 -0.000023160 + 12 H : 0.000051932 0.000031121 0.000079031 + 13 H : -0.000022706 0.000016341 0.000009525 + 14 H : 0.000024400 -0.000008486 -0.000004742 + 15 H : 0.000000767 -0.000017084 -0.000001751 + 16 H : -0.000005577 0.000004380 0.000008452 + 17 H : -0.000002162 0.000039616 0.000040237 + 18 H : -0.000010946 -0.000056187 0.000062072 + 19 H : -0.000065067 0.000014062 -0.000011966 + 20 H : -0.000025163 -0.000014668 -0.000017150 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001056584 -0.0000914352 -0.0000240371 + +Norm of the Cartesian gradient ... 0.0004475359 +RMS gradient ... 0.0000577766 +MAX gradient ... 0.0001575333 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.500 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.4%) +RI-J Coulomb gradient .... 0.107 sec ( 21.4%) +XC gradient .... 0.344 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 +Number of internal coordinates .... 97 +Current Energy .... -311.402120224 Eh +Current gradient norm .... 0.000447536 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 .... 0.999988486 +Lowest eigenvalues of augmented Hessian: + -0.000000700 0.003732036 0.014516118 0.017984638 0.026127453 +Length of the computed step .... 0.004798789 +The final length of the internal step .... 0.004798789 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004872432 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007074724 RMS(Int)= 0.0004871931 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000350 +Previously predicted energy change .... -0.000001769 +Actually observed energy change .... -0.000002204 +Ratio of predicted to observed change .... 1.245556959 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000022038 0.0000050000 YES + RMS gradient 0.0000308145 0.0001000000 YES + MAX gradient 0.0000981490 0.0003000000 YES + RMS step 0.0004872432 0.0020000000 YES + MAX step 0.0016139292 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.09 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5062 -0.000054 0.0001 1.5064 + 2. B(C 2,C 1) 1.5347 -0.000098 0.0003 1.5350 + 3. B(C 3,C 2) 1.5343 -0.000014 0.0001 1.5343 + 4. B(C 4,C 3) 1.5070 0.000001 0.0000 1.5070 + 5. B(C 5,C 4) 1.3445 -0.000036 0.0001 1.3446 + 6. B(C 6,C 3) 1.5469 0.000004 0.0001 1.5470 + 7. B(C 7,C 0) 1.3483 0.000023 0.0000 1.3483 + 8. B(C 7,C 6) 1.5060 -0.000014 0.0001 1.5060 + 9. B(H 8,C 0) 1.1036 -0.000002 0.0000 1.1036 + 10. B(H 9,C 1) 1.1158 0.000005 -0.0000 1.1158 + 11. B(H 10,C 1) 1.1121 0.000013 -0.0000 1.1121 + 12. B(H 11,C 2) 1.1096 0.000003 -0.0000 1.1096 + 13. B(H 12,C 2) 1.1125 -0.000009 0.0000 1.1125 + 14. B(H 13,C 3) 1.1172 -0.000010 0.0000 1.1172 + 15. B(H 14,C 4) 1.1066 -0.000012 0.0000 1.1067 + 16. B(H 15,C 5) 1.1016 -0.000006 0.0000 1.1016 + 17. B(H 16,C 5) 1.1010 0.000003 0.0000 1.1010 + 18. B(H 17,C 6) 1.1126 0.000009 -0.0000 1.1126 + 19. B(H 18,C 6) 1.1157 -0.000015 0.0000 1.1158 + 20. B(H 19,C 7) 1.1036 -0.000002 0.0000 1.1036 + 21. A(C 7,C 0,H 8) 119.42 0.000041 -0.01 119.41 + 22. A(C 1,C 0,H 8) 117.49 -0.000038 0.01 117.50 + 23. A(C 1,C 0,C 7) 123.09 -0.000004 0.00 123.09 + 24. A(H 9,C 1,H 10) 104.74 0.000001 0.01 104.75 + 25. A(C 0,C 1,H 9) 109.29 -0.000006 -0.00 109.28 + 26. A(C 0,C 1,H 10) 109.68 -0.000055 0.02 109.71 + 27. A(C 0,C 1,C 2) 112.48 0.000050 -0.02 112.47 + 28. A(C 2,C 1,H 9) 110.21 -0.000001 -0.01 110.20 + 29. A(C 2,C 1,H 10) 110.15 0.000008 0.00 110.15 + 30. A(C 1,C 2,H 12) 109.46 -0.000006 -0.00 109.45 + 31. A(C 3,C 2,H 12) 108.80 0.000001 -0.00 108.79 + 32. A(H 11,C 2,H 12) 106.62 0.000029 -0.02 106.60 + 33. A(C 3,C 2,H 11) 110.31 -0.000057 0.04 110.34 + 34. A(C 1,C 2,C 3) 111.35 -0.000022 0.01 111.36 + 35. A(C 1,C 2,H 11) 110.19 0.000057 -0.02 110.17 + 36. A(C 2,C 3,C 4) 115.19 0.000033 -0.01 115.19 + 37. A(C 4,C 3,C 6) 110.44 -0.000022 0.01 110.45 + 38. A(C 6,C 3,H 13) 106.28 0.000039 -0.01 106.27 + 39. A(C 4,C 3,H 13) 106.98 -0.000023 0.01 106.99 + 40. A(C 2,C 3,H 13) 107.46 0.000007 -0.01 107.45 + 41. A(C 2,C 3,C 6) 110.02 -0.000030 0.01 110.03 + 42. A(C 5,C 4,H 14) 118.36 0.000026 -0.00 118.36 + 43. A(C 3,C 4,H 14) 114.54 0.000041 -0.01 114.53 + 44. A(C 3,C 4,C 5) 127.09 -0.000067 0.01 127.10 + 45. A(H 15,C 5,H 16) 116.65 0.000044 -0.01 116.63 + 46. A(C 4,C 5,H 16) 121.05 -0.000071 0.02 121.06 + 47. A(C 4,C 5,H 15) 122.31 0.000027 -0.01 122.30 + 48. A(C 7,C 6,H 17) 109.91 -0.000008 0.01 109.92 + 49. A(C 3,C 6,H 17) 109.87 -0.000056 0.02 109.89 + 50. A(H 17,C 6,H 18) 104.96 0.000054 -0.01 104.95 + 51. A(C 3,C 6,C 7) 112.63 0.000039 0.00 112.63 + 52. A(C 7,C 6,H 18) 109.79 -0.000082 0.01 109.79 + 53. A(C 3,C 6,H 18) 109.40 0.000054 -0.03 109.37 + 54. A(C 6,C 7,H 19) 117.27 0.000062 -0.02 117.25 + 55. A(C 0,C 7,C 6) 123.28 -0.000059 0.01 123.30 + 56. A(C 0,C 7,H 19) 119.45 -0.000003 0.01 119.45 + 57. D(H 9,C 1,C 0,H 8) -71.00 0.000016 -0.06 -71.06 + 58. D(C 2,C 1,C 0,H 8) 166.26 -0.000012 -0.03 166.23 + 59. D(C 2,C 1,C 0,C 7) -13.57 -0.000008 -0.06 -13.63 + 60. D(H 10,C 1,C 0,C 7) -136.53 -0.000012 -0.06 -136.59 + 61. D(H 9,C 1,C 0,C 7) 109.18 0.000021 -0.09 109.09 + 62. D(C 3,C 2,C 1,H 9) -77.80 0.000003 0.05 -77.75 + 63. D(C 3,C 2,C 1,H 10) 167.12 -0.000002 0.05 167.16 + 64. D(C 3,C 2,C 1,C 0) 44.42 0.000029 0.03 44.45 + 65. D(H 11,C 2,C 1,H 9) 44.93 -0.000045 0.09 45.02 + 66. D(H 11,C 2,C 1,C 0) 167.15 -0.000019 0.07 167.22 + 67. D(H 11,C 2,C 1,H 10) -70.15 -0.000050 0.09 -70.07 + 68. D(C 4,C 3,C 2,H 12) -65.35 0.000001 -0.00 -65.36 + 69. D(C 4,C 3,C 2,C 1) 173.93 0.000021 -0.00 173.93 + 70. D(C 6,C 3,C 2,C 1) -60.47 -0.000009 0.01 -60.46 + 71. D(C 4,C 3,C 2,H 11) 51.26 0.000004 -0.01 51.26 + 72. D(C 6,C 3,C 2,H 12) 60.25 -0.000029 0.01 60.26 + 73. D(C 6,C 3,C 2,H 11) 176.87 -0.000026 0.00 176.87 + 74. D(H 14,C 4,C 3,C 6) 56.77 0.000025 -0.06 56.71 + 75. D(H 14,C 4,C 3,C 2) -177.85 -0.000009 -0.05 -177.89 + 76. D(C 5,C 4,C 3,H 13) 122.77 0.000002 -0.05 122.72 + 77. D(C 5,C 4,C 3,C 6) -121.98 0.000024 -0.05 -122.03 + 78. D(C 5,C 4,C 3,C 2) 3.41 -0.000011 -0.04 3.37 + 79. D(H 16,C 5,C 4,H 14) 0.47 -0.000003 0.01 0.48 + 80. D(H 16,C 5,C 4,C 3) 179.17 -0.000001 0.00 179.17 + 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000001 0.00 -179.68 + 82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 -0.00 -0.99 + 83. D(H 17,C 6,C 3,C 2) 167.28 -0.000000 -0.01 167.27 + 84. D(C 7,C 6,C 3,H 13) -71.65 0.000010 -0.03 -71.67 + 85. D(C 7,C 6,C 3,C 4) 172.66 0.000027 -0.03 172.62 + 86. D(H 17,C 6,C 3,C 4) -64.46 0.000003 -0.00 -64.46 + 87. D(C 7,C 6,C 3,C 2) 44.39 0.000024 -0.03 44.36 + 88. D(H 17,C 6,C 3,H 13) 51.24 -0.000014 0.00 51.24 + 89. D(H 19,C 7,C 6,H 17) 42.73 0.000034 -0.01 42.72 + 90. D(H 19,C 7,C 6,C 3) 165.60 -0.000017 0.03 165.63 + 91. D(C 0,C 7,C 6,H 18) 107.86 0.000027 -0.03 107.83 + 92. D(C 0,C 7,C 6,H 17) -137.18 0.000041 -0.03 -137.21 + 93. D(C 0,C 7,C 6,C 3) -14.31 -0.000011 0.01 -14.31 + 94. D(H 19,C 7,C 0,H 8) -1.42 0.000003 -0.01 -1.43 + 95. D(H 19,C 7,C 0,C 1) 178.40 -0.000002 0.02 178.43 + 96. D(C 6,C 7,C 0,H 8) 178.49 -0.000004 0.02 178.50 + 97. D(C 6,C 7,C 0,C 1) -1.69 -0.000009 0.04 -1.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.724 %) +Internal coordinates : 0.000 s ( 0.972 %) +B/P matrices and projection : 0.002 s (32.362 %) +Hessian update/contruction : 0.000 s ( 3.233 %) +Making the step : 0.000 s ( 8.550 %) +Converting the step to Cartesian: 0.000 s ( 0.777 %) +Storing new data : 0.000 s ( 0.300 %) +Checking convergence : 0.000 s ( 0.336 %) +Final printing : 0.003 s (52.747 %) +Total time : 0.006 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.285980 0.353763 -0.195471 + C -1.688450 -1.026040 -0.286331 + C -0.165875 -0.994419 -0.478295 + C 0.494296 0.025829 0.458387 + C 2.001284 0.027558 0.444898 + C 2.806276 -0.714844 -0.335323 + C -0.050515 1.443806 0.165603 + C -1.546332 1.465471 -0.008244 + H -3.381900 0.441800 -0.290971 + H -1.948883 -1.601622 0.633331 + H -2.167820 -1.588275 -1.117447 + H 0.261853 -2.004529 -0.311355 + H 0.069295 -0.719647 -1.530399 + H 0.177477 -0.222214 1.500654 + H 2.466284 0.741720 1.150914 + H 2.413180 -1.441547 -1.063906 + H 3.901649 -0.623576 -0.271126 + H 0.246351 2.139381 0.981597 + H 0.442229 1.847665 -0.750394 + H -2.044418 2.449723 0.023198 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.319877 0.668515 -0.369387 + 1 C 6.0000 0 12.011 -3.190709 -1.938936 -0.541087 + 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 + 3 C 6.0000 0 12.011 0.934083 0.048809 0.866226 + 4 C 6.0000 0 12.011 3.781879 0.052076 0.840736 + 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 + 6 C 6.0000 0 12.011 -0.095460 2.728397 0.312944 + 7 C 6.0000 0 12.011 -2.922145 2.769338 -0.015579 + 8 H 1.0000 0 1.008 -6.390864 0.834880 -0.549856 + 9 H 1.0000 0 1.008 -3.682856 -3.026628 1.196823 + 10 H 1.0000 0 1.008 -4.096587 -3.001404 -2.111669 + 11 H 1.0000 0 1.008 0.494830 -3.788010 -0.588376 + 12 H 1.0000 0 1.008 0.130949 -1.359935 -2.892034 + 13 H 1.0000 0 1.008 0.335383 -0.419923 2.835826 + 14 H 1.0000 0 1.008 4.660602 1.401647 2.174912 + 15 H 1.0000 0 1.008 4.560250 -2.724129 -2.010490 + 16 H 1.0000 0 1.008 7.373048 -1.178389 -0.512355 + 17 H 1.0000 0 1.008 0.465536 4.042845 1.854949 + 18 H 1.0000 0 1.008 0.835693 3.491580 -1.418039 + 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506371274891 0.00000000 0.00000000 + C 2 1 0 1.534954994472 112.46647365 0.00000000 + C 3 2 1 1.534309227693 111.35536611 44.44977856 + C 4 3 2 1.507049667604 115.18569434 173.92782403 + C 5 4 3 1.344588119873 127.10129401 3.36610384 + C 4 3 2 1.546997256025 110.02477190 299.54426152 + C 1 2 3 1.348342577612 123.09319801 346.37369357 + H 1 2 3 1.103589753187 117.50088793 166.22748437 + H 2 1 3 1.115750221210 109.28216508 122.71574888 + H 2 1 3 1.112050862393 109.70584214 237.03398359 + H 3 2 1 1.109567893494 110.17025971 167.22042250 + H 3 2 1 1.112531235618 109.45309133 284.12245314 + H 4 3 2 1.117237610146 107.45052781 54.83266065 + H 5 4 3 1.106666548901 114.53155097 182.10551849 + H 6 5 4 1.101568708207 122.30289689 359.01216707 + H 6 5 4 1.101041985299 121.06478933 179.17447472 + H 7 4 3 1.112565063430 109.89379982 167.27435004 + H 7 4 3 1.115773289865 109.36681831 281.98346443 + H 8 1 2 1.103553542686 119.45441320 178.42574007 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846629165550 0.00000000 0.00000000 + C 2 1 0 2.900644567447 112.46647365 0.00000000 + C 3 2 1 2.899424245087 111.35536611 44.44977856 + C 4 3 2 2.847911141989 115.18569434 173.92782403 + C 5 4 3 2.540903309483 127.10129401 3.36610384 + C 4 3 2 2.923401143814 110.02477190 299.54426152 + C 1 2 3 2.547998206393 123.09319801 346.37369357 + H 1 2 3 2.085482397726 117.50088793 166.22748437 + H 2 1 3 2.108462351948 109.28216508 122.71574888 + H 2 1 3 2.101471576914 109.70584214 237.03398359 + H 3 2 1 2.096779445695 110.17025971 167.22042250 + H 3 2 1 2.102379350751 109.45309133 284.12245314 + H 4 3 2 2.111273109693 107.45052781 54.83266065 + H 5 4 3 2.091296698994 114.53155097 182.10551849 + H 6 5 4 2.081663176208 122.30289689 359.01216707 + H 6 5 4 2.080667814163 121.06478933 179.17447472 + H 7 4 3 2.102443276051 109.89379982 167.27435004 + H 7 4 3 2.108505945389 109.36681831 281.98346443 + H 8 1 2 2.085413969795 119.45441320 178.42574007 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 ... 20 +Number of basis functions ... 172 +Number of shells ... 84 +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 ... 524 + # of shells in Aux-J ... 180 + 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 = 84 + => 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 ... 3570 +Shell pairs after pre-screening ... 3388 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8799 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1271 shell pairs + la=1 lb=1: 385 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.88 + MB left = 4088.12 + MB needed = 0.45 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093357734656 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.615e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 86294 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4315 +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: 22.5 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 .... 524 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 60 + Basis Dimension Dim .... 172 + Nuclear Repulsion ENuc .... 360.0933577347 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: 10.5 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 -311.3833137967912990 0.00e+00 3.81e-05 1.97e-04 2.88e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3833143410219009 -5.44e-07 1.82e-05 8.76e-05 2.81e-05 0.1 + 3 -311.3833143940444188 -5.30e-08 7.66e-06 6.86e-05 1.68e-05 0.1 + 4 -311.3833143868104116 7.23e-09 5.37e-06 5.80e-05 3.64e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38331439757883 Eh -8473.17075 eV + +Components: +Nuclear Repulsion : 360.09335773465637 Eh 9798.63842 eV +Electronic Energy : -671.47667213223508 Eh -18271.80917 eV +One Electron Energy: -1132.08197198717880 Eh -30805.51658 eV +Two Electron Energy: 460.60529985494367 Eh 12533.70741 eV + +Virial components: +Potential Energy : -618.92484378973609 Eh -16841.80122 eV +Kinetic Energy : 307.54152939215726 Eh 8368.63047 eV +Virial Ratio : 2.01249192267794 + +DFT components: +N(Alpha) : 30.000021507795 electrons +N(Beta) : 30.000021507795 electrons +N(Total) : 60.000043015590 electrons +E(X) : -45.334266187971 Eh +E(C) : -1.968033596830 Eh +E(XC) : -47.302299784801 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.2340e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.8031e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3728e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2100e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.6424e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.8119e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.905047 -269.5300 + 1 2.0000 -9.900317 -269.4013 + 2 2.0000 -9.899062 -269.3672 + 3 2.0000 -9.898663 -269.3563 + 4 2.0000 -9.894485 -269.2426 + 5 2.0000 -9.891972 -269.1743 + 6 2.0000 -9.891412 -269.1590 + 7 2.0000 -9.889572 -269.1089 + 8 2.0000 -0.756954 -20.5978 + 9 2.0000 -0.696416 -18.9504 + 10 2.0000 -0.663180 -18.0461 + 11 2.0000 -0.637940 -17.3592 + 12 2.0000 -0.550905 -14.9909 + 13 2.0000 -0.548212 -14.9176 + 14 2.0000 -0.478939 -13.0326 + 15 2.0000 -0.454333 -12.3630 + 16 2.0000 -0.435761 -11.8577 + 17 2.0000 -0.408743 -11.1225 + 18 2.0000 -0.387946 -10.5565 + 19 2.0000 -0.371041 -10.0965 + 20 2.0000 -0.366859 -9.9827 + 21 2.0000 -0.346892 -9.4394 + 22 2.0000 -0.337784 -9.1916 + 23 2.0000 -0.335111 -9.1188 + 24 2.0000 -0.310038 -8.4365 + 25 2.0000 -0.286402 -7.7934 + 26 2.0000 -0.273432 -7.4405 + 27 2.0000 -0.269962 -7.3460 + 28 2.0000 -0.224584 -6.1112 + 29 2.0000 -0.209725 -5.7069 + 30 0.0000 -0.019450 -0.5293 + 31 0.0000 -0.013648 -0.3714 + 32 0.0000 0.035632 0.9696 + 33 0.0000 0.054335 1.4785 + 34 0.0000 0.066306 1.8043 + 35 0.0000 0.070099 1.9075 + 36 0.0000 0.086542 2.3549 + 37 0.0000 0.089757 2.4424 + 38 0.0000 0.108924 2.9640 + 39 0.0000 0.117805 3.2056 + 40 0.0000 0.123139 3.3508 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.102554 + 1 C : 0.070844 + 2 C : -0.006868 + 3 C : -0.086031 + 4 C : -0.038744 + 5 C : -0.055429 + 6 C : 0.060725 + 7 C : -0.062732 + 8 H : 0.000982 + 9 H : 0.026296 + 10 H : 0.020075 + 11 H : 0.019642 + 12 H : 0.023598 + 13 H : 0.023765 + 14 H : 0.003675 + 15 H : 0.026762 + 16 H : 0.026736 + 17 H : 0.019218 + 18 H : 0.030458 + 19 H : -0.000418 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.179333 s : 3.179333 + pz : 1.011629 p : 2.891527 + px : 0.892579 + py : 0.987319 + dz2 : 0.002269 d : 0.031694 + dxz : 0.001918 + dyz : 0.007144 + dx2y2 : 0.012092 + dxy : 0.008270 + + 1 C s : 2.940711 s : 2.940711 + pz : 0.989488 p : 2.955346 + px : 0.973358 + py : 0.992499 + dz2 : 0.004607 d : 0.033099 + dxz : 0.005799 + dyz : 0.007956 + dx2y2 : 0.007093 + dxy : 0.007644 + + 2 C s : 3.021025 s : 3.021025 + pz : 1.004308 p : 2.953813 + px : 0.976755 + py : 0.972750 + dz2 : 0.008456 d : 0.032031 + dxz : 0.005551 + dyz : 0.004047 + dx2y2 : 0.007420 + dxy : 0.006557 + + 3 C s : 3.059636 s : 3.059636 + pz : 1.016037 p : 2.985754 + px : 0.971872 + py : 0.997845 + dz2 : 0.009186 d : 0.040641 + dxz : 0.006209 + dyz : 0.006730 + dx2y2 : 0.010496 + dxy : 0.008020 + + 4 C s : 3.165825 s : 3.165825 + pz : 0.942926 p : 2.840893 + px : 0.962935 + py : 0.935031 + dz2 : 0.004866 d : 0.032027 + dxz : 0.008091 + dyz : 0.003964 + dx2y2 : 0.007556 + dxy : 0.007550 + + 5 C s : 3.127648 s : 3.127648 + pz : 0.988350 p : 2.905008 + px : 0.922587 + py : 0.994071 + dz2 : 0.004197 d : 0.022773 + dxz : 0.004142 + dyz : 0.004030 + dx2y2 : 0.006381 + dxy : 0.004023 + + 6 C s : 2.965206 s : 2.965206 + pz : 0.993887 p : 2.941407 + px : 0.974990 + py : 0.972530 + dz2 : 0.004495 d : 0.032662 + dxz : 0.006368 + dyz : 0.007688 + dx2y2 : 0.007720 + dxy : 0.006391 + + 7 C s : 3.161870 s : 3.161870 + pz : 1.015085 p : 2.869348 + px : 0.955045 + py : 0.899218 + dz2 : 0.002299 d : 0.031515 + dxz : 0.005285 + dyz : 0.003699 + dx2y2 : 0.010116 + dxy : 0.010115 + + 8 H s : 0.976915 s : 0.976915 + pz : 0.005004 p : 0.022103 + px : 0.013488 + py : 0.003611 + + 9 H s : 0.951489 s : 0.951489 + pz : 0.010666 p : 0.022214 + px : 0.004648 + py : 0.006901 + + 10 H s : 0.957951 s : 0.957951 + pz : 0.009811 p : 0.021974 + px : 0.005549 + py : 0.006615 + + 11 H s : 0.958620 s : 0.958620 + pz : 0.004934 p : 0.021738 + px : 0.005444 + py : 0.011360 + + 12 H s : 0.954747 s : 0.954747 + pz : 0.011938 p : 0.021655 + px : 0.004516 + py : 0.005201 + + 13 H s : 0.955254 s : 0.955254 + pz : 0.011598 p : 0.020981 + px : 0.004776 + py : 0.004607 + + 14 H s : 0.974187 s : 0.974187 + pz : 0.008271 p : 0.022138 + px : 0.005536 + py : 0.008332 + + 15 H s : 0.949924 s : 0.949924 + pz : 0.008740 p : 0.023314 + px : 0.005770 + py : 0.008804 + + 16 H s : 0.950200 s : 0.950200 + pz : 0.004710 p : 0.023064 + px : 0.013598 + py : 0.004756 + + 17 H s : 0.958845 s : 0.958845 + pz : 0.009607 p : 0.021937 + px : 0.004919 + py : 0.007411 + + 18 H s : 0.947494 s : 0.947494 + pz : 0.010662 p : 0.022048 + px : 0.006028 + py : 0.005358 + + 19 H s : 0.978255 s : 0.978255 + pz : 0.004964 p : 0.022163 + px : 0.005502 + py : 0.011697 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.050310 + 1 C : -0.047421 + 2 C : -0.037326 + 3 C : -0.044158 + 4 C : -0.025794 + 5 C : -0.078121 + 6 C : -0.038070 + 7 C : -0.051155 + 8 H : 0.026732 + 9 H : 0.035983 + 10 H : 0.035565 + 11 H : 0.028328 + 12 H : 0.028520 + 13 H : 0.039102 + 14 H : 0.027708 + 15 H : 0.024192 + 16 H : 0.028201 + 17 H : 0.033484 + 18 H : 0.037208 + 19 H : 0.027331 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.881065 s : 2.881065 + pz : 0.988149 p : 3.084992 + px : 1.040685 + py : 1.056158 + dz2 : 0.005597 d : 0.084252 + dxz : 0.003889 + dyz : 0.014117 + dx2y2 : 0.034520 + dxy : 0.026129 + + 1 C s : 2.841947 s : 2.841947 + pz : 1.058129 p : 3.119102 + px : 1.025477 + py : 1.035496 + dz2 : 0.013134 d : 0.086372 + dxz : 0.013017 + dyz : 0.020877 + dx2y2 : 0.020877 + dxy : 0.018467 + + 2 C s : 2.846177 s : 2.846177 + pz : 1.051296 p : 3.107805 + px : 1.015387 + py : 1.041122 + dz2 : 0.021981 d : 0.083344 + dxz : 0.012553 + dyz : 0.011631 + dx2y2 : 0.020921 + dxy : 0.016257 + + 3 C s : 2.844347 s : 2.844347 + pz : 1.046669 p : 3.097971 + px : 1.025352 + py : 1.025950 + dz2 : 0.023352 d : 0.101840 + dxz : 0.014568 + dyz : 0.016777 + dx2y2 : 0.027837 + dxy : 0.019306 + + 4 C s : 2.887120 s : 2.887120 + pz : 1.010824 p : 3.053117 + px : 1.038445 + py : 1.003847 + dz2 : 0.012100 d : 0.085557 + dxz : 0.020499 + dyz : 0.011333 + dx2y2 : 0.021591 + dxy : 0.020034 + + 5 C s : 2.894789 s : 2.894789 + pz : 1.036306 p : 3.118964 + px : 1.047608 + py : 1.035051 + dz2 : 0.010348 d : 0.064367 + dxz : 0.012350 + dyz : 0.011710 + dx2y2 : 0.018134 + dxy : 0.011825 + + 6 C s : 2.847367 s : 2.847367 + pz : 1.059078 p : 3.105136 + px : 1.029068 + py : 1.016991 + dz2 : 0.012619 d : 0.085566 + dxz : 0.015691 + dyz : 0.019125 + dx2y2 : 0.022577 + dxy : 0.015555 + + 7 C s : 2.880198 s : 2.880198 + pz : 0.991194 p : 3.086763 + px : 1.033611 + py : 1.061957 + dz2 : 0.005713 d : 0.084195 + dxz : 0.010242 + dyz : 0.007753 + dx2y2 : 0.030953 + dxy : 0.029534 + + 8 H s : 0.906624 s : 0.906624 + pz : 0.014807 p : 0.066645 + px : 0.040168 + py : 0.011670 + + 9 H s : 0.899881 s : 0.899881 + pz : 0.030754 p : 0.064136 + px : 0.013702 + py : 0.019680 + + 10 H s : 0.900134 s : 0.900134 + pz : 0.027551 p : 0.064301 + px : 0.017509 + py : 0.019241 + + 11 H s : 0.906337 s : 0.906337 + pz : 0.013142 p : 0.065334 + px : 0.017042 + py : 0.035150 + + 12 H s : 0.906541 s : 0.906541 + pz : 0.037118 p : 0.064939 + px : 0.013812 + py : 0.014009 + + 13 H s : 0.895788 s : 0.895788 + pz : 0.035964 p : 0.065110 + px : 0.014819 + py : 0.014326 + + 14 H s : 0.906777 s : 0.906777 + pz : 0.023862 p : 0.065514 + px : 0.017324 + py : 0.024328 + + 15 H s : 0.907586 s : 0.907586 + pz : 0.026137 p : 0.068222 + px : 0.015873 + py : 0.026212 + + 16 H s : 0.904855 s : 0.904855 + pz : 0.013034 p : 0.066944 + px : 0.040614 + py : 0.013296 + + 17 H s : 0.901894 s : 0.901894 + pz : 0.026975 p : 0.064622 + px : 0.014325 + py : 0.023322 + + 18 H s : 0.898009 s : 0.898009 + pz : 0.031173 p : 0.064782 + px : 0.017836 + py : 0.015773 + + 19 H s : 0.905934 s : 0.905934 + pz : 0.014689 p : 0.066735 + px : 0.018178 + py : 0.033867 + + + + ***************************** + * 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 6.1026 6.0000 -0.1026 4.0308 4.0308 -0.0000 + 1 C 5.9292 6.0000 0.0708 3.9838 3.9838 0.0000 + 2 C 6.0069 6.0000 -0.0069 4.0785 4.0785 -0.0000 + 3 C 6.0860 6.0000 -0.0860 4.0901 4.0901 -0.0000 + 4 C 6.0387 6.0000 -0.0387 4.0466 4.0466 -0.0000 + 5 C 6.0554 6.0000 -0.0554 3.9539 3.9539 0.0000 + 6 C 5.9393 6.0000 0.0607 3.9274 3.9274 -0.0000 + 7 C 6.0627 6.0000 -0.0627 4.0097 4.0097 -0.0000 + 8 H 0.9990 1.0000 0.0010 0.9809 0.9809 -0.0000 + 9 H 0.9737 1.0000 0.0263 0.9791 0.9791 0.0000 + 10 H 0.9799 1.0000 0.0201 0.9773 0.9773 -0.0000 + 11 H 0.9804 1.0000 0.0196 0.9769 0.9769 0.0000 + 12 H 0.9764 1.0000 0.0236 0.9806 0.9806 -0.0000 + 13 H 0.9762 1.0000 0.0238 0.9700 0.9700 -0.0000 + 14 H 0.9963 1.0000 0.0037 0.9813 0.9813 -0.0000 + 15 H 0.9732 1.0000 0.0268 0.9878 0.9878 -0.0000 + 16 H 0.9733 1.0000 0.0267 0.9725 0.9725 -0.0000 + 17 H 0.9808 1.0000 0.0192 0.9803 0.9803 0.0000 + 18 H 0.9695 1.0000 0.0305 0.9885 0.9885 -0.0000 + 19 H 1.0004 1.0000 -0.0004 0.9801 0.9801 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0406 B( 0-C , 7-C ) : 1.9233 B( 0-C , 8-H ) : 0.9536 +B( 1-C , 2-C ) : 1.0935 B( 1-C , 9-H ) : 0.9084 B( 1-C , 10-H ) : 0.9194 +B( 2-C , 3-C ) : 1.0734 B( 2-C , 11-H ) : 0.9186 B( 2-C , 12-H ) : 0.9242 +B( 3-C , 4-C ) : 1.0192 B( 3-C , 6-C ) : 1.0387 B( 3-C , 13-H ) : 0.8914 +B( 4-C , 5-C ) : 2.0090 B( 4-C , 14-H ) : 0.9493 B( 5-C , 15-H ) : 0.9314 +B( 5-C , 16-H ) : 0.9386 B( 6-C , 7-C ) : 1.0363 B( 6-C , 17-H ) : 0.9176 +B( 6-C , 18-H ) : 0.9090 B( 7-C , 19-H ) : 0.9542 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.816 sec +Sum of individual times .... 0.731 sec ( 89.6%) + +SCF preparation .... 0.398 sec ( 48.8%) +Fock matrix formation .... 0.280 sec ( 34.3%) + Startup .... 0.001 sec ( 0.4% of F) + Split-RI-J .... 0.101 sec ( 35.9% of F) + XC integration .... 0.236 sec ( 84.5% of F) + Basis function eval. .... 0.077 sec ( 32.6% of XC) + Density eval. .... 0.043 sec ( 18.1% of XC) + XC-Functional eval. .... 0.013 sec ( 5.4% of XC) + XC-Potential eval. .... 0.052 sec ( 22.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.020 sec ( 2.5%) +Orbital Transformation .... 0.004 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.006 sec ( 0.7%) +SOSCF solution .... 0.017 sec ( 2.1%) +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.018806272 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.402120669106 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 20 +Number of basis functions ... 172 +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 ... -0.083663 0.111690 -0.067673 + +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 : -311.3833143975788289 Eh +Basis : AO + X Y Z +Electronic contribution: -0.980522470 1.198001356 0.627564286 +Nuclear contribution : 0.906811565 -1.210590815 -0.578079088 + ----------------------------------------- +Total Dipole Moment : -0.073710905 -0.012589458 0.049485198 + ----------------------------------------- +Magnitude (a.u.) : 0.089669263 +Magnitude (Debye) : 0.227921154 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.137295 0.048628 0.038361 +Rotational constants in MHz : 4115.989508 1457.821527 1150.022945 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.068345 -0.011848 0.056826 +x,y,z [Debye]: -0.173719 -0.030115 0.144440 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 8.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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 ... 49.700 sec (= 0.828 min) +Startup calculation ... 10.217 sec (= 0.170 min) 20.6 % +SCF iterations ... 24.918 sec (= 0.415 min) 50.1 % +Property calculations ... 0.714 sec (= 0.012 min) 1.4 % +SCF Gradient evaluation ... 13.807 sec (= 0.230 min) 27.8 % +Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 271 msec diff --git a/Butadien/p_{0,2}/orca_sscc.out b/Butadien/p_{0,2}/orca_sscc.out new file mode 100644 index 0000000..903b93c --- /dev/null +++ b/Butadien/p_{0,2}/orca_sscc.out @@ -0,0 +1,4623 @@ + + ***************** + * 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 11:26:39 2026 + * Host name: algochem-pc1 + * Process ID: 19706 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} + *********************************** + + + +*************************************** +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 -2.285980 0.353763 -0.195471 + C -1.688450 -1.026040 -0.286331 + C -0.165875 -0.994419 -0.478295 + C 0.494296 0.025829 0.458387 + C 2.001284 0.027558 0.444898 + C 2.806276 -0.714844 -0.335323 + C -0.050515 1.443806 0.165603 + C -1.546332 1.465471 -0.008244 + H -3.381900 0.441800 -0.290971 + H -1.948883 -1.601622 0.633331 + H -2.167820 -1.588275 -1.117447 + H 0.261853 -2.004529 -0.311355 + H 0.069295 -0.719647 -1.530399 + H 0.177477 -0.222214 1.500654 + H 2.466284 0.741720 1.150914 + H 2.413180 -1.441547 -1.063906 + H 3.901649 -0.623576 -0.271126 + H 0.246351 2.139381 0.981597 + H 0.442229 1.847665 -0.750394 + H -2.044418 2.449723 0.023198 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387 + 1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087 + 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 + 3 C 6.0000 0 12.011 0.934084 0.048810 0.866226 + 4 C 6.0000 0 12.011 3.781879 0.052077 0.840735 + 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 + 6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944 + 7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579 + 8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856 + 9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822 + 10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669 + 11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376 + 12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035 + 13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825 + 14 H 1.0000 0 1.008 4.660601 1.401648 2.174912 + 15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491 + 16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354 + 17 H 1.0000 0 1.008 0.465536 4.042844 1.854950 + 18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039 + 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506371122702 0.00000000 0.00000000 + C 2 1 0 1.534954297548 112.46649250 0.00000000 + C 3 2 1 1.534309258223 111.35539143 44.44974206 + C 4 3 2 1.507049360408 115.18570659 173.92783773 + C 5 4 3 1.344588285874 127.10131104 3.36610197 + C 4 3 2 1.546997178054 110.02478611 299.54430011 + C 1 2 3 1.348342608797 123.09318233 346.37372168 + H 1 2 3 1.103590236351 117.50090020 166.22749559 + H 2 1 3 1.115750052860 109.28216097 122.71574100 + H 2 1 3 1.112051076876 109.70587608 237.03393442 + H 3 2 1 1.109568572772 110.17027370 167.22043476 + H 3 2 1 1.112531980529 109.45307368 284.12240027 + H 4 3 2 1.117237713246 107.45046236 54.83269770 + H 5 4 3 1.106666595909 114.53152326 182.10556208 + H 6 5 4 1.101569291200 122.30286360 359.01220536 + H 6 5 4 1.101041830160 121.06477020 179.17447512 + H 7 4 3 1.112564699520 109.89378793 167.27427801 + H 7 4 3 1.115772936321 109.36682303 281.98348063 + H 8 1 2 1.103553470505 119.45438459 178.42574169 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846628877953 0.00000000 0.00000000 + C 2 1 0 2.900643250452 112.46649250 0.00000000 + C 3 2 1 2.899424302781 111.35539143 44.44974206 + C 4 3 2 2.847910561472 115.18570659 173.92783773 + C 5 4 3 2.540903623180 127.10131104 3.36610197 + C 4 3 2 2.923400996470 110.02478611 299.54430011 + C 1 2 3 2.547998265323 123.09318233 346.37372168 + H 1 2 3 2.085483310773 117.50090020 166.22749559 + H 2 1 3 2.108462033813 109.28216097 122.71574100 + H 2 1 3 2.101471982228 109.70587608 237.03393442 + H 3 2 1 2.096780729346 110.17027370 167.22043476 + H 3 2 1 2.102380758429 109.45307368 284.12240027 + H 4 3 2 2.111273304523 107.45046236 54.83269770 + H 5 4 3 2.091296787826 114.53152326 182.10556208 + H 6 5 4 2.081664277905 122.30286360 359.01220536 + H 6 5 4 2.080667520994 121.06477020 179.17447512 + H 7 4 3 2.102442588360 109.89378793 167.27427801 + H 7 4 3 2.108505277288 109.36682303 281.98348063 + H 8 1 2 2.085413833393 119.45438459 178.42574169 + +--------------------- +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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 6C basis set group => 1 +Atom 7C basis set group => 1 +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 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H 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 ... 20 +Number of basis functions ... 1196 +Number of shells ... 380 +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 ... 6056 + # of shells in Aux-J ... 1408 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6056 + # of shells in Aux-JK ... 1408 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6056 + # of shells in Aux-C ... 1408 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 380 + => 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 ... 72390 +Shell pairs after pre-screening ... 51921 +Total number of primitive shell pairs ... 135744 +Primitive shell pairs kept ... 77059 + la=0 lb=0: 7732 shell pairs + la=1 lb=0: 12391 shell pairs + la=1 lb=1: 5055 shell pairs + la=2 lb=0: 7622 shell pairs + la=2 lb=1: 6179 shell pairs + la=2 lb=2: 1911 shell pairs + la=3 lb=0: 3592 shell pairs + la=3 lb=1: 2893 shell pairs + la=3 lb=2: 1770 shell pairs + la=3 lb=3: 451 shell pairs + la=4 lb=0: 888 shell pairs + la=4 lb=1: 723 shell pairs + la=4 lb=2: 459 shell pairs + la=4 lb=3: 223 shell pairs + la=4 lb=4: 32 shell pairs + +Checking whether 4 symmetric matrices of dimension 1196 fit in memory +:Max Core in MB = 4096.00 + MB in use = 70.37 + MB left = 4025.63 + MB needed = 21.84 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.007e-06 +Time for diagonalization ... 0.179 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.098 sec +Total time needed ... 0.286 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 ... 90421 +Total number of batches ... 1423 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4521 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 6.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 141.6 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 .... 6056 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 60 + Basis Dimension Dim .... 1196 + Nuclear Repulsion ENuc .... 360.0933680557 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 ( 0.3 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 59.992342911 + EX = -44.388791228 + EC = -1.955030188 + EX+EC = -46.343821417 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.9 sec +Maximum memory used throughout the entire GUESS-calculation: 121.2 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 -311.5218334334881547 0.00e+00 7.61e-04 2.89e-02 1.51e-01 0.700 7.3 + 2 -311.6304683145407353 -1.09e-01 5.65e-04 1.73e-02 7.05e-02 0.700 6.3 + ***Turning on AO-DIIS*** + 3 -311.6678985735990182 -3.74e-02 2.37e-04 5.83e-03 2.19e-02 0.700 6.1 + 4 -311.6899287125140745 -2.20e-02 4.02e-04 9.52e-03 9.95e-03 0.000 5.8 + 5 -311.7402351193575214 -5.03e-02 1.06e-04 2.73e-03 6.62e-03 0.000 6.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -311.7408162691586995 -5.81e-04 4.05e-05 7.65e-04 1.49e-03 5.7 + *** Restarting incremental Fock matrix formation *** + 7 -311.7408614806320202 -4.52e-05 4.50e-05 8.50e-04 2.79e-04 5.8 + 8 -311.7408639573150140 -2.48e-06 1.35e-05 4.52e-04 4.51e-04 5.0 + 9 -311.7408653734399877 -1.42e-06 1.27e-05 2.36e-04 3.89e-04 4.6 + 10 -311.7408654443834166 -7.09e-08 4.13e-06 1.35e-04 2.11e-04 4.9 + 11 -311.7408668773725822 -1.43e-06 5.17e-06 9.04e-05 3.38e-05 4.5 + 12 -311.7408668695996994 7.77e-09 1.44e-06 3.80e-05 4.81e-05 4.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.74086671773921 Eh -8482.90025 eV + +Components: +Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV +Electronic Energy : -671.83423477346241 Eh -18281.53894 eV +One Electron Energy: -1132.62313301584504 Eh -30820.24232 eV +Two Electron Energy: 460.78889824238263 Eh 12538.70338 eV + +Virial components: +Potential Energy : -621.65084631853847 Eh -16915.97952 eV +Kinetic Energy : 309.90997960079920 Eh 8433.07927 eV +Virial Ratio : 2.00590780303138 + +DFT components: +N(Alpha) : 30.000025532263 electrons +N(Beta) : 30.000025532263 electrons +N(Total) : 60.000051064526 electrons +E(X) : -45.437174699857 Eh +E(C) : -1.951298131665 Eh +E(XC) : -47.388472831522 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7729e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7977e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4443e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4859e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.8088e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3392e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.898151 -269.3424 + 1 2.0000 -9.891541 -269.1625 + 2 2.0000 -9.891435 -269.1596 + 3 2.0000 -9.890076 -269.1227 + 4 2.0000 -9.885441 -268.9965 + 5 2.0000 -9.884182 -268.9623 + 6 2.0000 -9.883553 -268.9451 + 7 2.0000 -9.879654 -268.8390 + 8 2.0000 -0.765890 -20.8409 + 9 2.0000 -0.706587 -19.2272 + 10 2.0000 -0.672326 -18.2949 + 11 2.0000 -0.648202 -17.6385 + 12 2.0000 -0.559335 -15.2203 + 13 2.0000 -0.556299 -15.1377 + 14 2.0000 -0.486399 -13.2356 + 15 2.0000 -0.460247 -12.5240 + 16 2.0000 -0.439801 -11.9676 + 17 2.0000 -0.413450 -11.2506 + 18 2.0000 -0.392300 -10.6750 + 19 2.0000 -0.374834 -10.1997 + 20 2.0000 -0.370190 -10.0734 + 21 2.0000 -0.349857 -9.5201 + 22 2.0000 -0.341273 -9.2865 + 23 2.0000 -0.337864 -9.1937 + 24 2.0000 -0.313372 -8.5273 + 25 2.0000 -0.290209 -7.8970 + 26 2.0000 -0.276176 -7.5151 + 27 2.0000 -0.272666 -7.4196 + 28 2.0000 -0.229445 -6.2435 + 29 2.0000 -0.213875 -5.8198 + 30 0.0000 -0.030841 -0.8392 + 31 0.0000 -0.024149 -0.6571 + 32 0.0000 -0.010287 -0.2799 + 33 0.0000 0.001059 0.0288 + 34 0.0000 0.006617 0.1801 + 35 0.0000 0.009251 0.2517 + 36 0.0000 0.027201 0.7402 + 37 0.0000 0.030157 0.8206 + 38 0.0000 0.038279 1.0416 + 39 0.0000 0.041124 1.1190 + 40 0.0000 0.052446 1.4271 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.123085 + 1 C : -0.208912 + 2 C : -0.239969 + 3 C : 0.043126 + 4 C : -0.114920 + 5 C : -0.231262 + 6 C : -0.202890 + 7 C : -0.115403 + 8 H : 0.095643 + 9 H : 0.104279 + 10 H : 0.090813 + 11 H : 0.110417 + 12 H : 0.132177 + 13 H : 0.093239 + 14 H : 0.070688 + 15 H : 0.087030 + 16 H : 0.106858 + 17 H : 0.096497 + 18 H : 0.112429 + 19 H : 0.093247 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.160527 s : 3.160527 + pz : 0.972418 p : 2.853542 + px : 0.988314 + py : 0.892810 + dz2 : 0.006416 d : 0.100658 + dxz : 0.005840 + dyz : 0.026626 + dx2y2 : 0.040497 + dxy : 0.021279 + f0 : 0.001082 f : 0.007882 + f+1 : 0.000748 + f-1 : 0.000789 + f+2 : 0.000598 + f-2 : 0.000853 + f+3 : 0.001266 + f-3 : 0.002546 + g0 : 0.000018 g : 0.000477 + g+1 : 0.000013 + g-1 : 0.000039 + g+2 : 0.000030 + g-2 : 0.000035 + g+3 : 0.000073 + g-3 : 0.000010 + g+4 : 0.000138 + g-4 : 0.000120 + + 1 C s : 3.261020 s : 3.261020 + pz : 0.995233 p : 2.826988 + px : 0.899582 + py : 0.932173 + dz2 : 0.014650 d : 0.113638 + dxz : 0.020653 + dyz : 0.027542 + dx2y2 : 0.018663 + dxy : 0.032130 + f0 : 0.000733 f : 0.006817 + f+1 : 0.000700 + f-1 : 0.000871 + f+2 : 0.001042 + f-2 : 0.000515 + f+3 : 0.000991 + f-3 : 0.001964 + g0 : 0.000041 g : 0.000450 + g+1 : 0.000033 + g-1 : 0.000066 + g+2 : 0.000060 + g-2 : 0.000058 + g+3 : 0.000048 + g-3 : 0.000009 + g+4 : 0.000067 + g-4 : 0.000067 + + 2 C s : 3.270861 s : 3.270861 + pz : 1.014575 p : 2.842327 + px : 0.867105 + py : 0.960647 + dz2 : 0.032652 d : 0.119067 + dxz : 0.023373 + dyz : 0.011150 + dx2y2 : 0.024102 + dxy : 0.027790 + f0 : 0.001029 f : 0.007271 + f+1 : 0.000739 + f-1 : 0.001064 + f+2 : 0.001274 + f-2 : 0.000622 + f+3 : 0.001054 + f-3 : 0.001489 + g0 : 0.000060 g : 0.000444 + g+1 : 0.000050 + g-1 : 0.000066 + g+2 : 0.000043 + g-2 : 0.000034 + g+3 : 0.000044 + g-3 : 0.000020 + g+4 : 0.000052 + g-4 : 0.000076 + + 3 C s : 3.104604 s : 3.104604 + pz : 0.993130 p : 2.682310 + px : 0.817161 + py : 0.872019 + dz2 : 0.040290 d : 0.160257 + dxz : 0.026541 + dyz : 0.024509 + dx2y2 : 0.037006 + dxy : 0.031912 + f0 : 0.001253 f : 0.009238 + f+1 : 0.000879 + f-1 : 0.001132 + f+2 : 0.001610 + f-2 : 0.000788 + f+3 : 0.001208 + f-3 : 0.002367 + g0 : 0.000052 g : 0.000465 + g+1 : 0.000059 + g-1 : 0.000058 + g+2 : 0.000048 + g-2 : 0.000036 + g+3 : 0.000049 + g-3 : 0.000024 + g+4 : 0.000069 + g-4 : 0.000070 + + 4 C s : 3.199287 s : 3.199287 + pz : 0.953889 p : 2.808602 + px : 0.906941 + py : 0.947772 + dz2 : 0.014377 d : 0.098654 + dxz : 0.026620 + dyz : 0.012599 + dx2y2 : 0.021457 + dxy : 0.023601 + f0 : 0.000867 f : 0.007906 + f+1 : 0.000856 + f-1 : 0.000938 + f+2 : 0.001792 + f-2 : 0.000852 + f+3 : 0.000976 + f-3 : 0.001624 + g0 : 0.000034 g : 0.000471 + g+1 : 0.000050 + g-1 : 0.000017 + g+2 : 0.000035 + g-2 : 0.000084 + g+3 : 0.000093 + g-3 : 0.000041 + g+4 : 0.000064 + g-4 : 0.000054 + + 5 C s : 3.229378 s : 3.229378 + pz : 0.975352 p : 2.936853 + px : 0.985574 + py : 0.975928 + dz2 : 0.011064 d : 0.059169 + dxz : 0.008923 + dyz : 0.011181 + dx2y2 : 0.019361 + dxy : 0.008640 + f0 : 0.000458 f : 0.005422 + f+1 : 0.000809 + f-1 : 0.000898 + f+2 : 0.001032 + f-2 : 0.000810 + f+3 : 0.000870 + f-3 : 0.000547 + g0 : 0.000035 g : 0.000440 + g+1 : 0.000037 + g-1 : 0.000016 + g+2 : 0.000043 + g-2 : 0.000080 + g+3 : 0.000082 + g-3 : 0.000044 + g+4 : 0.000066 + g-4 : 0.000037 + + 6 C s : 3.260098 s : 3.260098 + pz : 1.005003 p : 2.817974 + px : 0.900775 + py : 0.912196 + dz2 : 0.015587 d : 0.117438 + dxz : 0.025555 + dyz : 0.027294 + dx2y2 : 0.022579 + dxy : 0.026423 + f0 : 0.000664 f : 0.006934 + f+1 : 0.000789 + f-1 : 0.000942 + f+2 : 0.001054 + f-2 : 0.000564 + f+3 : 0.001004 + f-3 : 0.001916 + g0 : 0.000041 g : 0.000446 + g+1 : 0.000045 + g-1 : 0.000047 + g+2 : 0.000066 + g-2 : 0.000052 + g+3 : 0.000050 + g-3 : 0.000019 + g+4 : 0.000062 + g-4 : 0.000062 + + 7 C s : 3.164186 s : 3.164186 + pz : 0.973884 p : 2.843331 + px : 0.885003 + py : 0.984443 + dz2 : 0.006475 d : 0.099512 + dxz : 0.021035 + dyz : 0.011418 + dx2y2 : 0.029129 + dxy : 0.031456 + f0 : 0.001063 f : 0.007898 + f+1 : 0.000782 + f-1 : 0.000792 + f+2 : 0.000858 + f-2 : 0.000604 + f+3 : 0.001191 + f-3 : 0.002608 + g0 : 0.000020 g : 0.000476 + g+1 : 0.000029 + g-1 : 0.000021 + g+2 : 0.000027 + g-2 : 0.000040 + g+3 : 0.000075 + g-3 : 0.000009 + g+4 : 0.000119 + g-4 : 0.000138 + + 8 H s : 0.858676 s : 0.858676 + pz : 0.018351 p : 0.041973 + px : 0.012287 + py : 0.011334 + dz2 : 0.000226 d : 0.003680 + dxz : 0.001439 + dyz : 0.000051 + dx2y2 : 0.000472 + dxy : 0.001492 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000009 + f-2 : 0.000000 + f+3 : 0.000002 + f-3 : 0.000010 + + 9 H s : 0.849663 s : 0.849663 + pz : 0.013216 p : 0.041842 + px : 0.013220 + py : 0.015406 + dz2 : 0.001356 d : 0.004179 + dxz : 0.001031 + dyz : 0.000672 + dx2y2 : 0.000681 + dxy : 0.000438 + f0 : 0.000014 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000008 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000003 + + 10 H s : 0.863814 s : 0.863814 + pz : 0.012623 p : 0.041149 + px : 0.014076 + py : 0.014450 + dz2 : 0.001468 d : 0.004186 + dxz : 0.000675 + dyz : 0.000636 + dx2y2 : 0.000944 + dxy : 0.000464 + f0 : 0.000011 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000009 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000004 + + 11 H s : 0.847097 s : 0.847097 + pz : 0.012980 p : 0.038378 + px : 0.015241 + py : 0.010157 + dz2 : 0.000300 d : 0.004071 + dxz : 0.000264 + dyz : 0.001411 + dx2y2 : 0.001149 + dxy : 0.000947 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000001 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000013 + + 12 H s : 0.823152 s : 0.823152 + pz : 0.012153 p : 0.040597 + px : 0.014666 + py : 0.013777 + dz2 : 0.000803 d : 0.004039 + dxz : 0.001276 + dyz : 0.001348 + dx2y2 : 0.000422 + dxy : 0.000191 + f0 : 0.000008 f : 0.000035 + f+1 : 0.000008 + f-1 : 0.000011 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000001 + + 13 H s : 0.853330 s : 0.853330 + pz : 0.018426 p : 0.049084 + px : 0.016076 + py : 0.014582 + dz2 : 0.000954 d : 0.004310 + dxz : 0.001184 + dyz : 0.001388 + dx2y2 : 0.000555 + dxy : 0.000230 + f0 : 0.000010 f : 0.000036 + f+1 : 0.000007 + f-1 : 0.000009 + f+2 : 0.000007 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 14 H s : 0.880924 s : 0.880924 + pz : 0.015744 p : 0.044576 + px : 0.012700 + py : 0.016132 + dz2 : 0.001133 d : 0.003783 + dxz : 0.000590 + dyz : 0.000566 + dx2y2 : 0.000879 + dxy : 0.000615 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000004 + + 15 H s : 0.863028 s : 0.863028 + pz : 0.015656 p : 0.046040 + px : 0.014525 + py : 0.015859 + dz2 : 0.001172 d : 0.003872 + dxz : 0.000637 + dyz : 0.000591 + dx2y2 : 0.000844 + dxy : 0.000629 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000004 + + 16 H s : 0.846209 s : 0.846209 + pz : 0.015040 p : 0.043156 + px : 0.012962 + py : 0.015155 + dz2 : 0.000173 d : 0.003748 + dxz : 0.001498 + dyz : 0.000061 + dx2y2 : 0.000532 + dxy : 0.001484 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000012 + + 17 H s : 0.858994 s : 0.858994 + pz : 0.012616 p : 0.040319 + px : 0.014681 + py : 0.013023 + dz2 : 0.001470 d : 0.004152 + dxz : 0.000809 + dyz : 0.000438 + dx2y2 : 0.000838 + dxy : 0.000597 + f0 : 0.000010 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000006 + f+3 : 0.000002 + f-3 : 0.000004 + + 18 H s : 0.838878 s : 0.838878 + pz : 0.014531 p : 0.044374 + px : 0.015023 + py : 0.014819 + dz2 : 0.001402 d : 0.004282 + dxz : 0.000716 + dyz : 0.000995 + dx2y2 : 0.000768 + dxy : 0.000401 + f0 : 0.000013 f : 0.000037 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000009 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000002 + + 19 H s : 0.860260 s : 0.860260 + pz : 0.018311 p : 0.042754 + px : 0.011975 + py : 0.012468 + dz2 : 0.000213 d : 0.003710 + dxz : 0.000227 + dyz : 0.001276 + dx2y2 : 0.001138 + dxy : 0.000855 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000005 + f+3 : 0.000002 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.094973 + 1 C : 0.128295 + 2 C : 0.146352 + 3 C : -0.037491 + 4 C : 0.086131 + 5 C : 0.247173 + 6 C : 0.133769 + 7 C : 0.097323 + 8 H : -0.090133 + 9 H : -0.063505 + 10 H : -0.065349 + 11 H : -0.062486 + 12 H : -0.055280 + 13 H : -0.046662 + 14 H : -0.082743 + 15 H : -0.111950 + 16 H : -0.110650 + 17 H : -0.060494 + 18 H : -0.057072 + 19 H : -0.090204 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.605452 s : 2.605452 + pz : 0.789036 p : 2.727018 + px : 0.965237 + py : 0.972745 + dz2 : 0.040435 d : 0.522205 + dxz : 0.021522 + dyz : 0.117856 + dx2y2 : 0.208315 + dxy : 0.134077 + f0 : 0.002840 f : 0.047881 + f+1 : 0.002963 + f-1 : 0.003774 + f+2 : 0.003665 + f-2 : 0.007884 + f+3 : 0.008585 + f-3 : 0.018170 + g0 : 0.000142 g : 0.002470 + g+1 : 0.000166 + g-1 : 0.000416 + g+2 : 0.000283 + g-2 : 0.000324 + g+3 : 0.000144 + g-3 : 0.000093 + g+4 : 0.000560 + g-4 : 0.000343 + + 1 C s : 2.540908 s : 2.540908 + pz : 0.928842 p : 2.727576 + px : 0.888293 + py : 0.910442 + dz2 : 0.069183 d : 0.548903 + dxz : 0.098805 + dyz : 0.120570 + dx2y2 : 0.122939 + dxy : 0.137406 + f0 : 0.004872 f : 0.052862 + f+1 : 0.006168 + f-1 : 0.006329 + f+2 : 0.007492 + f-2 : 0.005992 + f+3 : 0.008204 + f-3 : 0.013806 + g0 : 0.000083 g : 0.001455 + g+1 : 0.000150 + g-1 : 0.000122 + g+2 : 0.000110 + g-2 : 0.000133 + g+3 : 0.000222 + g-3 : 0.000040 + g+4 : 0.000310 + g-4 : 0.000286 + + 2 C s : 2.532715 s : 2.532715 + pz : 0.912602 p : 2.717335 + px : 0.889027 + py : 0.915706 + dz2 : 0.138458 d : 0.549723 + dxz : 0.103023 + dyz : 0.060642 + dx2y2 : 0.128086 + dxy : 0.119514 + f0 : 0.007016 f : 0.052468 + f+1 : 0.006173 + f-1 : 0.006651 + f+2 : 0.009008 + f-2 : 0.006305 + f+3 : 0.007523 + f-3 : 0.009791 + g0 : 0.000068 g : 0.001406 + g+1 : 0.000189 + g-1 : 0.000138 + g+2 : 0.000118 + g-2 : 0.000135 + g+3 : 0.000175 + g-3 : 0.000196 + g+4 : 0.000094 + g-4 : 0.000293 + + 3 C s : 2.539758 s : 2.539758 + pz : 0.917299 p : 2.727714 + px : 0.918749 + py : 0.891666 + dz2 : 0.148585 d : 0.699845 + dxz : 0.109753 + dyz : 0.117722 + dx2y2 : 0.176988 + dxy : 0.146797 + f0 : 0.008756 f : 0.068121 + f+1 : 0.007312 + f-1 : 0.007961 + f+2 : 0.011018 + f-2 : 0.007714 + f+3 : 0.009504 + f-3 : 0.015856 + g0 : 0.000098 g : 0.002053 + g+1 : 0.000261 + g-1 : 0.000215 + g+2 : 0.000135 + g-2 : 0.000196 + g+3 : 0.000260 + g-3 : 0.000235 + g+4 : 0.000325 + g-4 : 0.000328 + + 4 C s : 2.609553 s : 2.609553 + pz : 0.884556 p : 2.719933 + px : 0.956279 + py : 0.879098 + dz2 : 0.071510 d : 0.534724 + dxz : 0.135614 + dyz : 0.071007 + dx2y2 : 0.127395 + dxy : 0.129199 + f0 : 0.005318 f : 0.047171 + f+1 : 0.005958 + f-1 : 0.003703 + f+2 : 0.009935 + f-2 : 0.004904 + f+3 : 0.006543 + f-3 : 0.010809 + g0 : 0.000232 g : 0.002488 + g+1 : 0.000280 + g-1 : 0.000222 + g+2 : 0.000145 + g-2 : 0.000320 + g+3 : 0.000439 + g-3 : 0.000220 + g+4 : 0.000249 + g-4 : 0.000382 + + 5 C s : 2.619485 s : 2.619485 + pz : 0.895207 p : 2.762482 + px : 0.977712 + py : 0.889563 + dz2 : 0.055890 d : 0.337932 + dxz : 0.054635 + dyz : 0.071479 + dx2y2 : 0.104014 + dxy : 0.051914 + f0 : 0.002258 f : 0.031161 + f+1 : 0.005447 + f-1 : 0.003434 + f+2 : 0.005795 + f-2 : 0.004672 + f+3 : 0.005300 + f-3 : 0.004255 + g0 : 0.000179 g : 0.001767 + g+1 : 0.000138 + g-1 : 0.000233 + g+2 : 0.000118 + g-2 : 0.000275 + g+3 : 0.000289 + g-3 : 0.000254 + g+4 : 0.000133 + g-4 : 0.000147 + + 6 C s : 2.538889 s : 2.538889 + pz : 0.927390 p : 2.724410 + px : 0.910794 + py : 0.886226 + dz2 : 0.071420 d : 0.548719 + dxz : 0.101698 + dyz : 0.119567 + dx2y2 : 0.131635 + dxy : 0.124400 + f0 : 0.004671 f : 0.052759 + f+1 : 0.006449 + f-1 : 0.006576 + f+2 : 0.007700 + f-2 : 0.005740 + f+3 : 0.008289 + f-3 : 0.013335 + g0 : 0.000117 g : 0.001454 + g+1 : 0.000156 + g-1 : 0.000070 + g+2 : 0.000115 + g-2 : 0.000144 + g+3 : 0.000204 + g-3 : 0.000067 + g+4 : 0.000274 + g-4 : 0.000309 + + 7 C s : 2.604958 s : 2.604958 + pz : 0.791414 p : 2.726975 + px : 0.939853 + py : 0.995707 + dz2 : 0.041500 d : 0.520451 + dxz : 0.096827 + dyz : 0.041504 + dx2y2 : 0.172013 + dxy : 0.168606 + f0 : 0.002718 f : 0.047819 + f+1 : 0.003501 + f-1 : 0.003415 + f+2 : 0.006442 + f-2 : 0.005150 + f+3 : 0.008402 + f-3 : 0.018192 + g0 : 0.000151 g : 0.002473 + g+1 : 0.000290 + g-1 : 0.000277 + g+2 : 0.000308 + g-2 : 0.000300 + g+3 : 0.000165 + g-3 : 0.000084 + g+4 : 0.000344 + g-4 : 0.000555 + + 8 H s : 0.799040 s : 0.799040 + pz : 0.066346 p : 0.230515 + px : 0.111863 + py : 0.052306 + dz2 : 0.004681 d : 0.058951 + dxz : 0.018890 + dyz : 0.000247 + dx2y2 : 0.013574 + dxy : 0.021560 + f0 : 0.000193 f : 0.001627 + f+1 : 0.000171 + f-1 : 0.000038 + f+2 : 0.000344 + f-2 : 0.000017 + f+3 : 0.000292 + f-3 : 0.000572 + + 9 H s : 0.766458 s : 0.766458 + pz : 0.098791 p : 0.233790 + px : 0.059214 + py : 0.075785 + dz2 : 0.019563 d : 0.061630 + dxz : 0.014306 + dyz : 0.013949 + dx2y2 : 0.007934 + dxy : 0.005879 + f0 : 0.000465 f : 0.001626 + f+1 : 0.000196 + f-1 : 0.000269 + f+2 : 0.000307 + f-2 : 0.000268 + f+3 : 0.000038 + f-3 : 0.000083 + + 10 H s : 0.770604 s : 0.770604 + pz : 0.091357 p : 0.231186 + px : 0.066277 + py : 0.073552 + dz2 : 0.019529 d : 0.061910 + dxz : 0.011489 + dyz : 0.012534 + dx2y2 : 0.011072 + dxy : 0.007287 + f0 : 0.000386 f : 0.001648 + f+1 : 0.000198 + f-1 : 0.000227 + f+2 : 0.000368 + f-2 : 0.000254 + f+3 : 0.000081 + f-3 : 0.000136 + + 11 H s : 0.768548 s : 0.768548 + pz : 0.063240 p : 0.230254 + px : 0.066755 + py : 0.100259 + dz2 : 0.006022 d : 0.062024 + dxz : 0.002829 + dyz : 0.018770 + dx2y2 : 0.018129 + dxy : 0.016273 + f0 : 0.000178 f : 0.001660 + f+1 : 0.000069 + f-1 : 0.000227 + f+2 : 0.000213 + f-2 : 0.000156 + f+3 : 0.000285 + f-3 : 0.000532 + + 12 H s : 0.762118 s : 0.762118 + pz : 0.106987 p : 0.229225 + px : 0.058727 + py : 0.063510 + dz2 : 0.018917 d : 0.062281 + dxz : 0.018744 + dyz : 0.019162 + dx2y2 : 0.003661 + dxy : 0.001796 + f0 : 0.000525 f : 0.001656 + f+1 : 0.000413 + f-1 : 0.000420 + f+2 : 0.000184 + f-2 : 0.000099 + f+3 : 0.000005 + f-3 : 0.000011 + + 13 H s : 0.750164 s : 0.750164 + pz : 0.107611 p : 0.230501 + px : 0.062909 + py : 0.059980 + dz2 : 0.019581 d : 0.064312 + dxz : 0.017941 + dyz : 0.019829 + dx2y2 : 0.004919 + dxy : 0.002042 + f0 : 0.000525 f : 0.001685 + f+1 : 0.000361 + f-1 : 0.000432 + f+2 : 0.000224 + f-2 : 0.000118 + f+3 : 0.000012 + f-3 : 0.000013 + + 14 H s : 0.792539 s : 0.792539 + pz : 0.082433 p : 0.229363 + px : 0.062418 + py : 0.084512 + dz2 : 0.014617 d : 0.059231 + dxz : 0.009839 + dyz : 0.012299 + dx2y2 : 0.012269 + dxy : 0.010206 + f0 : 0.000191 f : 0.001610 + f+1 : 0.000141 + f-1 : 0.000323 + f+2 : 0.000338 + f-2 : 0.000276 + f+3 : 0.000126 + f-3 : 0.000216 + + 15 H s : 0.804167 s : 0.804167 + pz : 0.087612 p : 0.247622 + px : 0.072460 + py : 0.087549 + dz2 : 0.015436 d : 0.058569 + dxz : 0.009642 + dyz : 0.012340 + dx2y2 : 0.011538 + dxy : 0.009614 + f0 : 0.000214 f : 0.001593 + f+1 : 0.000116 + f-1 : 0.000354 + f+2 : 0.000334 + f-2 : 0.000273 + f+3 : 0.000111 + f-3 : 0.000191 + + 16 H s : 0.812417 s : 0.812417 + pz : 0.063136 p : 0.238555 + px : 0.111603 + py : 0.063816 + dz2 : 0.004295 d : 0.058080 + dxz : 0.020283 + dyz : 0.000375 + dx2y2 : 0.012922 + dxy : 0.020204 + f0 : 0.000218 f : 0.001598 + f+1 : 0.000161 + f-1 : 0.000036 + f+2 : 0.000354 + f-2 : 0.000019 + f+3 : 0.000274 + f-3 : 0.000535 + + 17 H s : 0.767305 s : 0.767305 + pz : 0.090411 p : 0.229698 + px : 0.062671 + py : 0.076616 + dz2 : 0.019030 d : 0.061845 + dxz : 0.011523 + dyz : 0.012221 + dx2y2 : 0.010509 + dxy : 0.008563 + f0 : 0.000354 f : 0.001647 + f+1 : 0.000117 + f-1 : 0.000320 + f+2 : 0.000320 + f-2 : 0.000302 + f+3 : 0.000079 + f-3 : 0.000155 + + 18 H s : 0.760918 s : 0.760918 + pz : 0.097895 p : 0.232595 + px : 0.071330 + py : 0.063370 + dz2 : 0.019384 d : 0.061928 + dxz : 0.013077 + dyz : 0.015366 + dx2y2 : 0.008535 + dxy : 0.005566 + f0 : 0.000444 f : 0.001630 + f+1 : 0.000238 + f-1 : 0.000247 + f+2 : 0.000341 + f-2 : 0.000237 + f+3 : 0.000056 + f-3 : 0.000066 + + 19 H s : 0.798625 s : 0.798625 + pz : 0.066224 p : 0.230906 + px : 0.065012 + py : 0.099670 + dz2 : 0.004461 d : 0.059045 + dxz : 0.003326 + dyz : 0.015967 + dx2y2 : 0.019073 + dxy : 0.016217 + f0 : 0.000205 f : 0.001628 + f+1 : 0.000064 + f-1 : 0.000129 + f+2 : 0.000155 + f-2 : 0.000204 + f+3 : 0.000293 + f-3 : 0.000578 + + + + ***************************** + * 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 6.1231 6.0000 -0.1231 3.9501 3.9501 -0.0000 + 1 C 6.2089 6.0000 -0.2089 3.9362 3.9362 0.0000 + 2 C 6.2400 6.0000 -0.2400 3.8406 3.8406 0.0000 + 3 C 5.9569 6.0000 0.0431 3.7392 3.7392 0.0000 + 4 C 6.1149 6.0000 -0.1149 3.9269 3.9269 0.0000 + 5 C 6.2313 6.0000 -0.2313 3.9149 3.9149 -0.0000 + 6 C 6.2029 6.0000 -0.2029 3.9127 3.9127 0.0000 + 7 C 6.1154 6.0000 -0.1154 3.9422 3.9422 -0.0000 + 8 H 0.9044 1.0000 0.0956 1.0216 1.0216 -0.0000 + 9 H 0.8957 1.0000 0.1043 1.0042 1.0042 0.0000 + 10 H 0.9092 1.0000 0.0908 1.0122 1.0122 -0.0000 + 11 H 0.8896 1.0000 0.1104 0.9968 0.9968 -0.0000 + 12 H 0.8678 1.0000 0.1322 1.0205 1.0205 0.0000 + 13 H 0.9068 1.0000 0.0932 1.0509 1.0509 0.0000 + 14 H 0.9293 1.0000 0.0707 1.0429 1.0429 0.0000 + 15 H 0.9130 1.0000 0.0870 1.0450 1.0450 0.0000 + 16 H 0.8931 1.0000 0.1069 1.0190 1.0190 -0.0000 + 17 H 0.9035 1.0000 0.0965 1.0057 1.0057 0.0000 + 18 H 0.8876 1.0000 0.1124 1.0195 1.0195 -0.0000 + 19 H 0.9068 1.0000 0.0932 1.0218 1.0218 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0028 B( 0-C , 7-C ) : 1.8632 B( 0-C , 8-H ) : 0.9803 +B( 1-C , 2-C ) : 0.9349 B( 1-C , 9-H ) : 0.9703 B( 1-C , 10-H ) : 0.9738 +B( 2-C , 3-C ) : 0.8982 B( 2-C , 11-H ) : 0.9769 B( 2-C , 12-H ) : 0.9689 +B( 3-C , 4-C ) : 0.9909 B( 3-C , 6-C ) : 0.8953 B( 3-C , 13-H ) : 0.9551 +B( 4-C , 5-C ) : 1.8678 B( 4-C , 14-H ) : 0.9958 B( 5-C , 15-H ) : 0.9885 +B( 5-C , 16-H ) : 0.9827 B( 6-C , 7-C ) : 1.0065 B( 6-C , 17-H ) : 0.9647 +B( 6-C , 18-H ) : 0.9700 B( 7-C , 19-H ) : 0.9808 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 12 sec + +Total time .... 72.230 sec +Sum of individual times .... 68.210 sec ( 94.4%) + +SCF preparation .... 0.782 sec ( 1.1%) +Fock matrix formation .... 59.475 sec ( 82.3%) + Startup .... 0.177 sec ( 0.3% of F) + Split-RI-J .... 49.494 sec ( 83.2% of F) + XC integration .... 12.935 sec ( 21.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.446 sec ( 11.2% of XC) + Density eval. .... 3.623 sec ( 28.0% of XC) + XC-Functional eval. .... 0.053 sec ( 0.4% of XC) + XC-Potential eval. .... 6.336 sec ( 49.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.805 sec ( 1.1%) +Total Energy calculation .... 0.296 sec ( 0.4%) +Population analysis .... 0.268 sec ( 0.4%) +Orbital Transformation .... 0.811 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.993 sec ( 5.5%) +SOSCF solution .... 1.779 sec ( 2.5%) +Finished LeanSCF after 72.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 155.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1196 +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 ( 12 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 12 nuclei) +Geometric perturbations ... NO ( 20 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0837, 0.1117, -0.0677) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 3.3 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) + +Property integrals calculated in 6.3 sec + +Maximum memory used throughout the entire PROPINT-calculation: 158.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.740866717739 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1196 +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 ... -0.083663 0.111690 -0.067673 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 perturbations) +Nucleus-orbit perturbations ... YES ( 30 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 30 +Total number of triplet perturbations ... 70 +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 ... 1196 +Dimension of the CPSCF-problem ... 34980 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 30 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.5203e-17 ( 1.5 sec 30/ 30 done) + +CP-SCF equations solved in 1.5 sec +Response densities calculated in 1.0 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1196 +Dimension of the CPSCF-problem ... 34980 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 70 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.9898e-01 ( 27.9 sec 0/ 70 done) + ITERATION 1: ||err||_max = 8.2188e-02 ( 28.1 sec 0/ 70 done) + ITERATION 2: ||err||_max = 2.1987e-02 ( 29.1 sec 0/ 70 done) + ITERATION 3: ||err||_max = 2.0369e-03 ( 26.2 sec 1/ 70 done) + ITERATION 4: ||err||_max = 2.7083e-04 ( 24.5 sec 62/ 70 done) + ITERATION 5: ||err||_max = 2.8501e-05 ( 3.6 sec 70/ 70 done) + +CP-SCF equations solved in 139.4 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1665.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1196 +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 ... -0.083663 0.111690 -0.067673 + +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 ( 12 nuclei, 56 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 : -311.7408667177392090 Eh +Basis : AO + X Y Z +Electronic contribution: -0.989856710 1.180502370 0.629326278 +Nuclear contribution : 0.906808776 -1.210594103 -0.578079231 + ----------------------------------------- +Total Dipole Moment : -0.083047934 -0.030091734 0.051247047 + ----------------------------------------- +Magnitude (a.u.) : 0.102121161 +Magnitude (Debye) : 0.259571363 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.137295 0.048628 0.038361 +Rotational constants in MHz : 4115.989600 1457.821684 1150.023012 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.074312 -0.029652 0.063460 +x,y,z [Debye]: -0.188887 -0.075370 0.161303 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 56 + ---- + Number of nuclear pairs to calculate DSO terms: 56 + Number of nuclear pairs to calculate PSO terms: 56 + Number of nuclear pairs to calculate FC terms: 56 + Number of nuclear pairs to calculate SD terms: 56 + Number of nuclear pairs to calculate SD/FC terms: 56 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.5 sec) + +Processing PSO nuclear pairs ... done ( 1.4 sec) +Processing SD/FC nuclear pairs ... done ( 3.8 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6615 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4924 -0.1474 0.1939 + -5.2863 0.3503 -0.9550 + 3.5409 -2.4130 -1.3055 +Paramagnetic contribution to J (Hz): + 1.4820 -0.3029 0.0529 + 4.7911 -0.0196 0.6928 + -3.3572 2.1383 1.0302 +Fermi-contact contribution to J (Hz): + 2.1507 0.0000 0.0000 + 0.0000 2.1507 0.0000 + 0.0000 0.0000 2.1507 +Spin-dipolar contribution to J (Hz): + 0.0515 0.0670 -0.1255 + -0.1024 0.0810 -0.0625 + 0.0298 -0.0231 -0.0189 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5045 -0.0964 0.2866 + -0.0964 -0.8173 -0.0794 + 0.2866 -0.0794 0.3128 + +Total spin-spin coupling tensor J (Hz): + 2.6963 -0.4797 0.4079 + -0.6941 1.7451 -0.4041 + 0.5001 -0.3772 2.1694 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -1.960 -3.022 2.535 iso= -0.816 + J[8,9](PSO) 1.857 2.629 -1.993 iso= 0.831 + J[8,9](FC) 2.151 2.151 2.151 iso= 2.151 + J[8,9](SD) 0.031 0.049 0.033 iso= 0.038 + J[8,9](SD/FC) -0.659 0.105 0.554 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.420 1.911 3.280 iso= 2.204 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5056 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4031 0.3474 -0.0338 + -5.3608 1.4727 0.3542 + -3.5647 2.3724 -0.7736 +Paramagnetic contribution to J (Hz): + 1.3304 -0.8373 -0.1730 + 4.8151 -1.0087 -0.0402 + 3.3803 -2.0286 0.4611 +Fermi-contact contribution to J (Hz): + 5.4906 0.0000 0.0000 + 0.0000 5.4906 0.0000 + 0.0000 0.0000 5.4906 +Spin-dipolar contribution to J (Hz): + 0.1699 0.0244 0.1508 + -0.0742 0.1882 0.0972 + -0.0299 0.0603 0.0661 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3399 -0.2498 -0.3774 + -0.2498 -0.4557 -0.0110 + -0.3774 -0.0110 0.1157 + +Total spin-spin coupling tensor J (Hz): + 5.9278 -0.7152 -0.4335 + -0.8697 5.6870 0.4001 + -0.5918 0.3930 5.3599 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -2.652 -1.448 3.396 iso= -0.235 + J[8,10](PSO) 2.357 1.054 -2.628 iso= 0.261 + J[8,10](FC) 5.491 5.491 5.491 iso= 5.491 + J[8,10](SD) 0.202 0.038 0.184 iso= 0.141 + J[8,10](SD/FC) -0.402 -0.038 0.440 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 4.995 5.096 6.884 iso= 5.658 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3888 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4154 -0.9132 0.0701 + -2.9698 -1.7885 -0.1230 + -0.0168 -0.0762 -2.6951 +Paramagnetic contribution to J (Hz): + 0.5437 0.7687 -0.0719 + 2.7952 1.7758 0.1218 + 0.0105 0.0777 2.6135 +Fermi-contact contribution to J (Hz): + 1.0721 0.0000 0.0000 + 0.0000 1.0721 0.0000 + 0.0000 0.0000 1.0721 +Spin-dipolar contribution to J (Hz): + -0.0112 0.0298 -0.0016 + -0.0166 -0.0071 -0.0091 + 0.0064 0.0060 0.0154 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2634 0.1780 0.0124 + 0.1780 -0.0285 -0.0012 + 0.0124 -0.0012 0.2919 + +Total spin-spin coupling tensor J (Hz): + 0.9258 0.0633 0.0091 + -0.0131 1.0237 -0.0115 + 0.0126 0.0063 1.2977 + + Diagonalized JT*J matrix: + + J[8,11](DSO) 0.334 -2.543 -2.691 iso= -1.633 + J[8,11](PSO) -0.145 2.469 2.609 iso= 1.644 + J[8,11](FC) 1.072 1.072 1.072 iso= 1.072 + J[8,11](SD) -0.014 -0.005 0.016 iso= -0.001 + J[8,11](SD/FC) -0.328 0.036 0.292 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) 0.919 1.030 1.298 iso= 1.082 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8465 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6745 -0.7193 -0.1032 + -0.9554 -2.3719 -0.1118 + -3.0469 0.7941 -1.9776 +Paramagnetic contribution to J (Hz): + -0.5203 0.6634 0.0353 + 0.8182 2.2421 0.1570 + 2.9494 -0.7578 1.8685 +Fermi-contact contribution to J (Hz): + -0.5071 0.0000 0.0000 + 0.0000 -0.5071 0.0000 + 0.0000 0.0000 -0.5071 +Spin-dipolar contribution to J (Hz): + -0.0461 0.0122 0.0260 + -0.0006 -0.0561 -0.0226 + 0.0041 0.0044 0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1146 0.1195 0.1355 + 0.1195 0.1573 0.0467 + 0.1355 0.0467 -0.0428 + +Total spin-spin coupling tensor J (Hz): + -0.5136 0.0759 0.0936 + -0.0183 -0.5357 0.0693 + 0.0421 0.0875 -0.6557 + + Diagonalized JT*J matrix: + + J[8,12](DSO) -2.204 0.036 -1.507 iso= -1.225 + J[8,12](PSO) 2.116 0.068 1.406 iso= 1.197 + J[8,12](FC) -0.507 -0.507 -0.507 iso= -0.507 + J[8,12](SD) -0.031 -0.061 -0.008 iso= -0.033 + J[8,12](SD/FC) 0.181 -0.089 -0.092 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) -0.445 -0.553 -0.707 iso= -0.568 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0398 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2063 -0.2525 0.2917 + -0.8969 -2.0772 -0.2236 + 3.1208 -0.4270 -1.1982 +Paramagnetic contribution to J (Hz): + -0.1039 0.2398 -0.2271 + 0.8502 1.9362 0.2090 + -3.0032 0.4044 1.1283 +Fermi-contact contribution to J (Hz): + 0.2235 0.0000 0.0000 + 0.0000 0.2235 0.0000 + 0.0000 0.0000 0.2235 +Spin-dipolar contribution to J (Hz): + -0.0339 -0.0300 -0.0182 + 0.0417 -0.0282 0.0308 + 0.0010 -0.0149 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0714 -0.0027 -0.0728 + -0.0027 0.0719 -0.0100 + -0.0728 -0.0100 -0.0006 + +Total spin-spin coupling tensor J (Hz): + 0.2207 -0.0454 -0.0264 + -0.0078 0.1262 0.0062 + 0.0458 -0.0475 0.1545 + + Diagonalized JT*J matrix: + + J[8,13](DSO) -1.873 -1.808 0.611 iso= -1.023 + J[8,13](PSO) 1.757 1.708 -0.504 iso= 0.987 + J[8,13](FC) 0.224 0.224 0.224 iso= 0.224 + J[8,13](SD) -0.018 -0.004 -0.039 iso= -0.020 + J[8,13](SD/FC) 0.024 0.039 -0.063 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,13](Total) 0.113 0.159 0.229 iso= 0.167 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2030 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1007 0.4820 0.3808 + 2.4486 -2.3256 0.3730 + 2.0014 0.4415 -2.1918 +Paramagnetic contribution to J (Hz): + 0.2107 -0.3906 -0.2831 + -2.3144 2.2648 -0.3458 + -1.9361 -0.4200 2.1161 +Fermi-contact contribution to J (Hz): + -1.6689 0.0000 0.0000 + 0.0000 -1.6689 0.0000 + 0.0000 0.0000 -1.6689 +Spin-dipolar contribution to J (Hz): + 0.0327 -0.0055 0.0206 + -0.0279 0.0162 -0.0185 + 0.0189 -0.0089 -0.0083 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5542 0.0060 -0.0635 + 0.0060 0.5228 0.0510 + -0.0635 0.0510 0.0314 + +Total spin-spin coupling tensor J (Hz): + -2.0803 0.0919 0.0548 + 0.1123 -1.1907 0.0597 + 0.0207 0.0637 -1.7216 + + Diagonalized JT*J matrix: + + J[8,17](DSO) -1.841 -2.139 -0.638 iso= -1.539 + J[8,17](PSO) 1.815 2.068 0.709 iso= 1.531 + J[8,17](FC) -1.669 -1.669 -1.669 iso= -1.669 + J[8,17](SD) 0.010 -0.001 0.032 iso= 0.014 + J[8,17](SD/FC) 0.514 0.014 -0.528 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,17](Total) -1.171 -1.727 -2.094 iso= -1.664 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1002 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6230 0.5135 0.1760 + 2.0865 -2.5290 0.1002 + -1.7692 -0.4259 -2.6204 +Paramagnetic contribution to J (Hz): + -0.5045 -0.4627 -0.1895 + -1.9383 2.4659 -0.1180 + 1.7528 0.4198 2.5107 +Fermi-contact contribution to J (Hz): + -3.2649 0.0000 0.0000 + 0.0000 -3.2649 0.0000 + 0.0000 0.0000 -3.2649 +Spin-dipolar contribution to J (Hz): + 0.0406 -0.0151 -0.0102 + 0.0086 0.0442 0.0422 + -0.0116 0.0028 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8568 0.0824 0.0061 + 0.0824 0.9893 0.1131 + 0.0061 0.1131 -0.1324 + +Total spin-spin coupling tensor J (Hz): + -3.9626 0.1182 -0.0176 + 0.2392 -2.2947 0.1375 + -0.0219 0.1098 -3.5126 + + Diagonalized JT*J matrix: + + J[8,18](DSO) -2.306 -2.427 0.207 iso= -1.509 + J[8,18](PSO) 2.260 2.325 -0.113 iso= 1.491 + J[8,18](FC) -3.265 -3.265 -3.265 iso= -3.265 + J[8,18](SD) 0.047 -0.007 0.039 iso= 0.026 + J[8,18](SD/FC) 1.000 -0.148 -0.852 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,18](Total) -2.264 -3.522 -3.984 iso= -3.257 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4330 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3611 -0.2210 -0.0419 + 7.2311 1.5679 0.9609 + 0.6250 0.2116 -1.1953 +Paramagnetic contribution to J (Hz): + 0.8181 1.4452 0.1374 + -6.5134 -1.3081 -0.8189 + -0.5605 -0.0289 0.7295 +Fermi-contact contribution to J (Hz): + 10.4532 0.0000 0.0000 + 0.0000 10.4532 0.0000 + 0.0000 0.0000 10.4532 +Spin-dipolar contribution to J (Hz): + 0.0480 -0.3419 -0.0151 + 0.5049 0.1182 0.0917 + 0.0834 -0.0084 -0.1646 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0555 -0.2550 -0.0515 + -0.2550 -0.1671 -0.0818 + -0.0515 -0.0818 0.1118 + +Total spin-spin coupling tensor J (Hz): + 10.0137 0.6274 0.0289 + 0.9675 10.6641 0.1519 + 0.0965 0.0926 9.9346 + + Diagonalized JT*J matrix: + + J[8,19](DSO) -3.697 -1.272 3.981 iso= -0.329 + J[8,19](PSO) 2.504 0.785 -3.049 iso= 0.080 + J[8,19](FC) 10.453 10.453 10.453 iso= 10.453 + J[8,19](SD) -0.005 -0.172 0.179 iso= 0.001 + J[8,19](SD/FC) 0.222 0.127 -0.349 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,19](Total) 9.477 9.921 11.215 iso= 10.204 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0663 -1.9466 4.7393 + -0.7612 -7.3474 4.5522 + -1.2975 -4.5594 8.1505 +Paramagnetic contribution to J (Hz): + 4.9841 2.2692 -4.0696 + 1.1618 6.5253 -4.3423 + 1.5870 4.2094 -5.3937 +Fermi-contact contribution to J (Hz): + -19.4209 0.0000 0.0000 + 0.0000 -19.4209 0.0000 + 0.0000 0.0000 -19.4209 +Spin-dipolar contribution to J (Hz): + 0.0849 0.4990 0.3120 + 0.5751 0.5361 0.2942 + -0.1500 -0.4311 0.6930 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.0997 -3.0659 -0.4809 + -3.0659 -0.7672 0.3942 + -0.4809 0.3942 -1.3324 + +Total spin-spin coupling tensor J (Hz): + -18.3185 -2.2443 0.5008 + -2.0901 -20.4741 0.8982 + -0.3414 -0.3869 -17.3035 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -5.254 8.236 -8.245 iso= -1.754 + J[9,10](PSO) 3.906 -5.456 7.665 iso= 2.039 + J[9,10](FC) -19.421 -19.421 -19.421 iso= -19.421 + J[9,10](SD) -0.275 0.696 0.893 iso= 0.438 + J[9,10](SD/FC) 4.081 -1.360 -2.721 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) -16.962 -17.304 -21.830 iso= -18.699 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8254 1.7307 -4.0066 + -3.8714 -2.1409 2.7436 + -0.5532 -0.2796 -0.0784 +Paramagnetic contribution to J (Hz): + -2.1304 -1.8712 3.5360 + 3.6021 1.7739 -2.6699 + 0.1155 0.3275 -0.1962 +Fermi-contact contribution to J (Hz): + 6.0982 0.0000 0.0000 + 0.0000 6.0982 0.0000 + 0.0000 0.0000 6.0982 +Spin-dipolar contribution to J (Hz): + 0.1956 -0.0633 -0.0534 + 0.0038 0.1332 -0.0034 + -0.0470 -0.1559 0.0777 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1438 -0.1717 -0.3098 + -0.1717 -0.2013 0.1759 + -0.3098 0.1759 0.0576 + +Total spin-spin coupling tensor J (Hz): + 7.1327 -0.3755 -0.8338 + -0.4371 5.6631 0.2462 + -0.7945 0.0678 5.9589 + + Diagonalized JT*J matrix: + + J[9,11](DSO) -1.196 -2.617 4.418 iso= 0.202 + J[9,11](PSO) 0.757 2.213 -3.524 iso= -0.184 + J[9,11](FC) 6.098 6.098 6.098 iso= 6.098 + J[9,11](SD) 0.014 0.188 0.205 iso= 0.136 + J[9,11](SD/FC) -0.165 -0.282 0.446 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 5.509 5.602 7.644 iso= 6.252 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0875 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8083 1.9438 -3.0113 + 0.7217 -4.1366 -0.9930 + -3.7650 -2.6326 -0.3376 +Paramagnetic contribution to J (Hz): + 2.9751 -1.7547 2.5488 + -0.5244 3.8688 0.8039 + 3.2983 2.4936 0.4095 +Fermi-contact contribution to J (Hz): + 12.3387 0.0000 0.0000 + 0.0000 12.3387 0.0000 + 0.0000 0.0000 12.3387 +Spin-dipolar contribution to J (Hz): + -0.0298 -0.0115 0.0403 + -0.0184 0.0421 -0.0079 + 0.0334 0.0345 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7860 -0.0198 0.1852 + -0.0198 0.2666 -0.1860 + 0.1852 -0.1860 0.5194 + +Total spin-spin coupling tensor J (Hz): + 11.6897 0.1578 -0.2371 + 0.1592 12.3796 -0.3830 + -0.2481 -0.2904 12.9369 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -4.044 -4.862 1.624 iso= -2.428 + J[9,12](PSO) 4.021 4.528 -1.296 iso= 2.418 + J[9,12](FC) 12.339 12.339 12.339 iso= 12.339 + J[9,12](SD) -0.013 0.046 -0.013 iso= 0.006 + J[9,12](SD/FC) -0.671 0.173 0.498 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 11.631 12.224 13.152 iso= 12.335 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6789 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1878 1.6719 -1.4053 + 0.5384 1.6875 -0.6856 + 3.3114 2.8366 0.1983 +Paramagnetic contribution to J (Hz): + -1.9238 -1.2852 1.6053 + -0.1859 -1.7678 0.8027 + -3.0339 -2.6545 -0.4264 +Fermi-contact contribution to J (Hz): + -0.2994 0.0000 0.0000 + 0.0000 -0.2994 0.0000 + 0.0000 0.0000 -0.2994 +Spin-dipolar contribution to J (Hz): + 0.0346 0.0317 0.0612 + 0.0412 0.0249 0.0150 + -0.0297 -0.0374 0.0410 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2331 0.3247 0.2067 + 0.3247 0.0609 0.2127 + 0.2067 0.2127 -0.2941 + +Total spin-spin coupling tensor J (Hz): + 0.2325 0.7430 0.4680 + 0.7183 -0.2939 0.3448 + 0.4546 0.3574 -0.7806 + + Diagonalized JT*J matrix: + + J[9,13](DSO) 0.837 3.640 -0.403 iso= 1.358 + J[9,13](PSO) -1.132 -3.065 0.080 iso= -1.373 + J[9,13](FC) -0.299 -0.299 -0.299 iso= -0.299 + J[9,13](SD) -0.010 0.066 0.044 iso= 0.034 + J[9,13](SD/FC) -0.181 0.579 -0.399 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) -0.785 0.921 -0.978 iso= -0.281 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2181 0.9558 -1.1955 + -0.8519 -1.1937 0.2659 + -1.0637 -0.4326 -0.3358 +Paramagnetic contribution to J (Hz): + -0.1023 -0.9631 1.1314 + 0.8595 1.1148 -0.2685 + 0.9888 0.4390 0.2977 +Fermi-contact contribution to J (Hz): + 0.0181 0.0000 0.0000 + 0.0000 0.0181 0.0000 + 0.0000 0.0000 0.0181 +Spin-dipolar contribution to J (Hz): + 0.0144 0.0042 0.0044 + -0.0049 0.0114 0.0091 + -0.0125 0.0037 0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0437 0.0332 -0.0521 + 0.0332 -0.0059 0.0025 + -0.0521 0.0025 0.0495 + +Total spin-spin coupling tensor J (Hz): + 0.1046 0.0301 -0.1118 + 0.0359 -0.0552 0.0089 + -0.1396 0.0125 0.0330 + + Diagonalized JT*J matrix: + + J[9,15](DSO) -1.224 -1.153 1.066 iso= -0.437 + J[9,15](PSO) 1.155 1.084 -0.929 iso= 0.437 + J[9,15](FC) 0.018 0.018 0.018 iso= 0.018 + J[9,15](SD) 0.013 0.002 0.015 iso= 0.010 + J[9,15](SD/FC) 0.008 -0.035 0.028 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,15](Total) -0.030 -0.084 0.197 iso= 0.027 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3515 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3743 1.2849 -0.6261 + 1.5916 0.4982 -1.0321 + 0.7853 1.3244 -2.1108 +Paramagnetic contribution to J (Hz): + 1.3375 -1.1604 0.6450 + -1.4817 -0.4030 1.0584 + -0.7724 -1.3177 2.0137 +Fermi-contact contribution to J (Hz): + 3.7216 0.0000 0.0000 + 0.0000 3.7216 0.0000 + 0.0000 0.0000 3.7216 +Spin-dipolar contribution to J (Hz): + -0.0221 0.0003 -0.0144 + -0.0059 -0.0201 -0.0117 + -0.0004 0.0133 0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0657 -0.0680 -0.0774 + -0.0680 -0.0192 0.0314 + -0.0774 0.0314 0.0849 + +Total spin-spin coupling tensor J (Hz): + 3.5969 0.0567 -0.0730 + 0.0360 3.7775 0.0460 + -0.0649 0.0514 3.7143 + + Diagonalized JT*J matrix: + + J[9,17](DSO) -2.011 -1.208 0.232 iso= -0.996 + J[9,17](PSO) 1.927 1.171 -0.150 iso= 0.983 + J[9,17](FC) 3.722 3.722 3.722 iso= 3.722 + J[9,17](SD) -0.021 -0.001 -0.015 iso= -0.012 + J[9,17](SD/FC) -0.068 0.052 0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,17](Total) 3.548 3.737 3.804 iso= 3.696 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4192 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9172 1.6472 -0.9891 + 1.5060 -0.6531 -1.3520 + -0.9826 -1.4245 -1.9687 +Paramagnetic contribution to J (Hz): + 1.8947 -1.5115 0.9478 + -1.3667 0.7333 1.2975 + 0.9449 1.3621 1.8815 +Fermi-contact contribution to J (Hz): + 6.5913 0.0000 0.0000 + 0.0000 6.5913 0.0000 + 0.0000 0.0000 6.5913 +Spin-dipolar contribution to J (Hz): + -0.0249 0.0050 0.0080 + -0.0052 -0.0246 0.0124 + 0.0073 0.0118 0.0080 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0644 -0.0662 0.0491 + -0.0662 -0.1098 0.0916 + 0.0491 0.0916 0.1743 + +Total spin-spin coupling tensor J (Hz): + 6.4794 0.0745 0.0159 + 0.0680 6.5370 0.0494 + 0.0187 0.0411 6.6864 + + Diagonalized JT*J matrix: + + J[9,18](DSO) -2.983 1.249 -2.805 iso= -1.513 + J[9,18](PSO) 2.865 -1.061 2.705 iso= 1.503 + J[9,18](FC) 6.591 6.591 6.591 iso= 6.591 + J[9,18](SD) -0.025 -0.030 0.013 iso= -0.014 + J[9,18](SD/FC) -0.018 -0.183 0.201 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,18](Total) 6.431 6.567 6.705 iso= 6.568 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0678 -0.9892 0.2711 + 0.6865 1.0234 -1.8528 + -0.0253 0.0128 -2.5933 +Paramagnetic contribution to J (Hz): + 2.9592 0.9536 -0.2680 + -0.6299 -0.8604 1.8325 + 0.0157 -0.0464 2.4836 +Fermi-contact contribution to J (Hz): + -3.2546 0.0000 0.0000 + 0.0000 -3.2546 0.0000 + 0.0000 0.0000 -3.2546 +Spin-dipolar contribution to J (Hz): + 0.0429 -0.0148 0.0110 + 0.0120 0.0407 -0.0105 + 0.0439 0.0029 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6557 0.7017 0.1203 + 0.7017 -0.5288 0.1060 + 0.1203 0.1060 -0.1270 + +Total spin-spin coupling tensor J (Hz): + -2.6646 0.6513 0.1344 + 0.7704 -3.5797 0.0753 + 0.1547 0.0753 -3.4945 + + Diagonalized JT*J matrix: + + J[9,19](DSO) -2.321 -2.484 0.168 iso= -1.546 + J[9,19](PSO) 2.280 2.381 -0.079 iso= 1.527 + J[9,19](FC) -3.255 -3.255 -3.255 iso= -3.255 + J[9,19](SD) 0.046 -0.008 0.042 iso= 0.027 + J[9,19](SD/FC) 0.994 -0.150 -0.844 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,19](Total) -2.256 -3.516 -3.967 iso= -3.246 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5935 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4764 1.6905 3.2629 + -4.0599 -2.9292 -2.1796 + 0.9865 0.1182 -1.0657 +Paramagnetic contribution to J (Hz): + -1.8071 -1.8269 -2.9460 + 3.8663 2.5255 2.1363 + -0.6858 -0.1830 0.7373 +Fermi-contact contribution to J (Hz): + 1.4413 0.0000 0.0000 + 0.0000 1.4413 0.0000 + 0.0000 0.0000 1.4413 +Spin-dipolar contribution to J (Hz): + 0.0933 0.0083 0.0260 + -0.0256 0.0603 -0.0246 + 0.0135 0.1202 -0.0362 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1502 -0.1013 0.2312 + -0.1013 -0.0819 -0.1678 + 0.2312 -0.1678 0.2322 + +Total spin-spin coupling tensor J (Hz): + 2.0536 -0.2295 0.5740 + -0.3205 1.0160 -0.2356 + 0.5454 -0.1123 1.3089 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.394 -1.921 3.796 iso= -0.506 + J[10,11](PSO) 2.962 1.569 -3.075 iso= 0.485 + J[10,11](FC) 1.441 1.441 1.441 iso= 1.441 + J[10,11](SD) 0.080 -0.035 0.073 iso= 0.039 + J[10,11](SD/FC) -0.154 -0.038 0.192 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 0.935 1.016 2.427 iso= 1.459 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4351 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0240 2.7477 2.1691 + 1.5520 -0.0983 0.3950 + -4.4570 -2.3984 -2.2700 +Paramagnetic contribution to J (Hz): + -2.2967 -2.2971 -2.3082 + -1.1453 -0.2130 -0.4351 + 4.2109 2.3336 1.8838 +Fermi-contact contribution to J (Hz): + 5.6651 0.0000 0.0000 + 0.0000 5.6651 0.0000 + 0.0000 0.0000 5.6651 +Spin-dipolar contribution to J (Hz): + 0.1987 0.0274 -0.0333 + 0.0735 0.0215 0.1017 + 0.0044 -0.0543 0.1847 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1495 0.3558 -0.0967 + 0.3558 0.0895 -0.1264 + -0.0967 -0.1264 -0.2389 + +Total spin-spin coupling tensor J (Hz): + 6.7405 0.8339 -0.2692 + 0.8360 5.4647 -0.0648 + -0.3384 -0.2456 5.2246 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -1.229 -2.538 4.423 iso= 0.219 + J[10,12](PSO) 0.783 2.121 -3.529 iso= -0.209 + J[10,12](FC) 5.665 5.665 5.665 iso= 5.665 + J[10,12](SD) 0.018 0.182 0.204 iso= 0.135 + J[10,12](SD/FC) -0.186 -0.264 0.449 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 5.052 5.166 7.212 iso= 5.810 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7711 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9174 1.1116 1.3314 + 0.3714 -2.4887 0.4449 + 2.7616 2.1042 0.0225 +Paramagnetic contribution to J (Hz): + 1.9549 -0.9925 -1.1011 + -0.2570 2.4032 -0.3243 + -2.5513 -1.9947 0.0366 +Fermi-contact contribution to J (Hz): + -0.1074 0.0000 0.0000 + 0.0000 -0.1074 0.0000 + 0.0000 0.0000 -0.1074 +Spin-dipolar contribution to J (Hz): + -0.0144 0.0103 -0.0089 + -0.0285 0.0134 -0.0184 + -0.0309 -0.0006 -0.0119 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0653 -0.0943 -0.0944 + -0.0943 0.2084 -0.0658 + -0.0944 -0.0658 -0.1432 + +Total spin-spin coupling tensor J (Hz): + -0.1496 0.0351 0.1271 + -0.0084 0.0290 0.0364 + 0.0850 0.0431 -0.2035 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 0.195 -2.065 -2.513 iso= -1.461 + J[10,13](PSO) 0.025 2.010 2.360 iso= 1.465 + J[10,13](FC) -0.107 -0.107 -0.107 iso= -0.107 + J[10,13](SD) -0.019 0.000 0.006 iso= -0.004 + J[10,13](SD/FC) -0.072 0.103 -0.031 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.021 -0.059 -0.286 iso= -0.108 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5837 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8997 0.9127 1.0228 + -0.8147 -0.7165 -0.2441 + -0.8644 -0.2844 -0.6673 +Paramagnetic contribution to J (Hz): + -0.7513 -0.9232 -1.0428 + 0.8235 0.6449 0.2294 + 0.8705 0.2710 0.5896 +Fermi-contact contribution to J (Hz): + 0.1112 0.0000 0.0000 + 0.0000 0.1112 0.0000 + 0.0000 0.0000 0.1112 +Spin-dipolar contribution to J (Hz): + 0.0201 -0.0010 -0.0009 + 0.0044 0.0120 0.0010 + 0.0029 0.0048 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0300 0.0268 0.0309 + 0.0268 -0.0198 -0.0159 + 0.0309 -0.0159 -0.0102 + +Total spin-spin coupling tensor J (Hz): + 0.3098 0.0153 0.0099 + 0.0400 0.0320 -0.0297 + 0.0399 -0.0246 0.0329 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -0.961 -0.426 0.903 iso= -0.161 + J[10,15](PSO) 0.875 0.365 -0.756 iso= 0.161 + J[10,15](FC) 0.111 0.111 0.111 iso= 0.111 + J[10,15](SD) 0.014 0.008 0.020 iso= 0.014 + J[10,15](SD/FC) -0.036 0.001 0.035 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.002 0.059 0.313 iso= 0.125 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9122 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1605 1.0817 0.7348 + 1.4758 -0.9020 1.3469 + 0.8829 1.2328 -1.7843 +Paramagnetic contribution to J (Hz): + 2.1316 -0.9848 -0.6915 + -1.3918 0.9542 -1.2909 + -0.8482 -1.1691 1.7404 +Fermi-contact contribution to J (Hz): + 0.9200 0.0000 0.0000 + 0.0000 0.9200 0.0000 + 0.0000 0.0000 0.9200 +Spin-dipolar contribution to J (Hz): + -0.0146 -0.0103 -0.0126 + 0.0059 -0.0179 -0.0096 + -0.0047 -0.0139 0.0066 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0474 -0.0824 -0.0722 + -0.0824 -0.1316 -0.1023 + -0.0722 -0.1023 0.1790 + +Total spin-spin coupling tensor J (Hz): + 0.8291 0.0042 -0.0414 + 0.0075 0.8228 -0.0559 + -0.0422 -0.0524 1.0617 + + Diagonalized JT*J matrix: + + J[10,17](DSO) 0.253 -2.660 -2.440 iso= -1.616 + J[10,17](PSO) -0.137 2.593 2.370 iso= 1.609 + J[10,17](FC) 0.920 0.920 0.920 iso= 0.920 + J[10,17](SD) -0.024 -0.015 0.012 iso= -0.009 + J[10,17](SD/FC) -0.202 -0.016 0.218 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,17](Total) 0.810 0.823 1.080 iso= 0.905 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3304 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8401 1.5956 0.9426 + 1.6801 0.0304 1.2490 + -0.7541 -0.9965 -2.0847 +Paramagnetic contribution to J (Hz): + 0.8367 -1.4563 -0.9385 + -1.5552 0.0325 -1.2344 + 0.7735 1.0304 1.9854 +Fermi-contact contribution to J (Hz): + 3.6501 0.0000 0.0000 + 0.0000 3.6501 0.0000 + 0.0000 0.0000 3.6501 +Spin-dipolar contribution to J (Hz): + -0.0198 0.0048 0.0116 + -0.0049 -0.0241 0.0055 + -0.0061 -0.0155 0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0045 -0.0224 0.0530 + -0.0224 -0.1071 -0.0582 + 0.0530 -0.0582 0.1025 + +Total spin-spin coupling tensor J (Hz): + 3.6314 0.1217 0.0687 + 0.0976 3.5818 -0.0382 + 0.0663 -0.0399 3.6586 + + Diagonalized JT*J matrix: + + J[10,18](DSO) -1.963 -1.213 0.281 iso= -0.965 + J[10,18](PSO) 1.873 1.167 -0.186 iso= 0.951 + J[10,18](FC) 3.650 3.650 3.650 iso= 3.650 + J[10,18](SD) -0.022 -0.001 -0.015 iso= -0.013 + J[10,18](SD/FC) -0.071 0.068 0.003 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,18](Total) 3.466 3.671 3.734 iso= 3.624 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1978 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0689 -0.7868 -0.3691 + 1.0666 0.6961 1.9858 + 0.1044 0.3471 -2.3349 +Paramagnetic contribution to J (Hz): + 2.9547 0.7805 0.3611 + -1.0292 -0.5236 -1.9262 + -0.1194 -0.2554 2.2511 +Fermi-contact contribution to J (Hz): + -1.7098 0.0000 0.0000 + 0.0000 -1.7098 0.0000 + 0.0000 0.0000 -1.7098 +Spin-dipolar contribution to J (Hz): + 0.0319 -0.0084 -0.0133 + -0.0289 0.0197 0.0107 + -0.0225 0.0103 -0.0123 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3722 0.4021 0.0758 + 0.4021 -0.4003 0.0044 + 0.0758 0.0044 0.0281 + +Total spin-spin coupling tensor J (Hz): + -1.4198 0.3873 0.0545 + 0.4106 -1.9179 0.0747 + 0.0383 0.1064 -1.7778 + + Diagonalized JT*J matrix: + + J[10,19](DSO) -1.903 -2.163 -0.642 iso= -1.569 + J[10,19](PSO) 1.878 2.092 0.712 iso= 1.561 + J[10,19](FC) -1.710 -1.710 -1.710 iso= -1.710 + J[10,19](SD) 0.009 -0.002 0.032 iso= 0.013 + J[10,19](SD/FC) 0.538 0.001 -0.539 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -1.186 -1.781 -2.148 iso= -1.705 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7816 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0089 1.0852 -0.3513 + -1.8747 1.0610 -3.1596 + 3.8890 -12.7154 0.3075 +Paramagnetic contribution to J (Hz): + 4.9199 -1.5156 0.2181 + 1.2110 -0.0059 1.7561 + -3.7127 10.6737 0.6368 +Fermi-contact contribution to J (Hz): + -13.2605 0.0000 0.0000 + 0.0000 -13.2605 0.0000 + 0.0000 0.0000 -13.2605 +Spin-dipolar contribution to J (Hz): + 0.0189 -0.2413 -0.5224 + -0.5475 0.5550 0.3718 + -0.1162 -0.4507 0.6613 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.4024 2.4190 1.9336 + 2.4190 -0.8856 0.0609 + 1.9336 0.0609 -1.5166 + +Total spin-spin coupling tensor J (Hz): + -11.9283 1.7474 1.2780 + 1.2079 -12.5360 -0.9708 + 1.9937 -2.4314 -13.1715 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.541 8.744 -7.844 iso= -1.547 + J[11,12](PSO) 4.205 -5.991 7.337 iso= 1.850 + J[11,12](FC) -13.261 -13.261 -13.261 iso= -13.261 + J[11,12](SD) -0.284 0.650 0.869 iso= 0.412 + J[11,12](SD/FC) 4.210 -1.285 -2.925 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -10.670 -11.142 -15.824 iso= -12.545 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5431 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1555 -0.5262 -0.5527 + -0.7369 0.5720 0.2473 + -1.0909 7.0907 1.2050 +Paramagnetic contribution to J (Hz): + 1.7501 0.5381 0.5360 + 0.7112 -0.3833 0.3177 + 1.0993 -6.4633 -0.9872 +Fermi-contact contribution to J (Hz): + 2.3475 0.0000 0.0000 + 0.0000 2.3475 0.0000 + 0.0000 0.0000 2.3475 +Spin-dipolar contribution to J (Hz): + -0.0083 -0.0254 0.0763 + 0.0482 0.1265 0.0036 + -0.0224 0.0621 0.1245 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0466 -0.2895 -0.2687 + -0.2895 0.0259 0.1802 + -0.2687 0.1802 0.0207 + +Total spin-spin coupling tensor J (Hz): + 1.8872 -0.3030 -0.2090 + -0.2670 2.6886 0.7488 + -0.2827 0.8696 2.7104 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -2.284 -2.764 4.669 iso= -0.126 + J[11,13](PSO) 1.925 2.379 -3.924 iso= 0.127 + J[11,13](FC) 2.347 2.347 2.347 iso= 2.347 + J[11,13](SD) 0.012 0.092 0.139 iso= 0.081 + J[11,13](SD/FC) -0.205 -0.155 0.359 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 1.795 1.900 3.591 iso= 2.429 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8131 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2212 2.7218 0.5608 + 1.0359 -0.0564 0.5117 + 0.9525 2.1180 -1.9252 +Paramagnetic contribution to J (Hz): + 2.1602 -2.5848 -0.5026 + -0.8601 0.0373 -0.4523 + -0.8431 -2.0102 1.8549 +Fermi-contact contribution to J (Hz): + -0.4673 0.0000 0.0000 + 0.0000 -0.4673 0.0000 + 0.0000 0.0000 -0.4673 +Spin-dipolar contribution to J (Hz): + -0.0571 -0.0016 -0.0008 + -0.0345 -0.0299 -0.0266 + 0.0023 -0.0249 -0.0100 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0297 -0.1134 -0.1071 + -0.1134 -0.1398 -0.0931 + -0.1071 -0.0931 0.1697 + +Total spin-spin coupling tensor J (Hz): + -0.6149 0.0220 -0.0497 + 0.0279 -0.6561 -0.0604 + 0.0045 -0.0103 -0.3779 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -2.404 -0.261 -1.537 iso= -1.401 + J[11,14](PSO) 2.295 0.348 1.410 iso= 1.351 + J[11,14](FC) -0.467 -0.467 -0.467 iso= -0.467 + J[11,14](SD) -0.004 -0.067 -0.026 iso= -0.032 + J[11,14](SD/FC) 0.210 -0.160 -0.050 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.371 -0.608 -0.670 iso= -0.550 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3477 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3686 3.1862 -0.6667 + -1.3543 1.4777 -0.0536 + -1.9906 -1.9884 2.9213 +Paramagnetic contribution to J (Hz): + -1.6422 -2.8805 0.2951 + 1.5612 -1.8877 -0.0357 + 1.5996 1.8935 -3.2706 +Fermi-contact contribution to J (Hz): + -0.3461 0.0000 0.0000 + 0.0000 -0.3461 0.0000 + 0.0000 0.0000 -0.3461 +Spin-dipolar contribution to J (Hz): + 0.0233 -0.0694 -0.0974 + 0.1249 -0.0138 -0.0325 + -0.0329 0.0296 -0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2998 0.3580 -0.5740 + 0.3580 -0.2990 -0.2174 + -0.5740 -0.2174 -0.0010 + +Total spin-spin coupling tensor J (Hz): + 0.7034 0.5943 -1.0429 + 0.6898 -1.0688 -0.3392 + -0.9979 -0.2827 -0.7015 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 1.176 1.891 3.700 iso= 2.256 + J[11,15](PSO) -1.523 -2.349 -2.929 iso= -2.267 + J[11,15](FC) -0.346 -0.346 -0.346 iso= -0.346 + J[11,15](SD) -0.028 -0.041 0.074 iso= 0.001 + J[11,15](SD/FC) -0.383 -0.345 0.728 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -1.104 -1.190 1.227 iso= -0.356 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4276 2.8116 0.0591 + 0.1710 -1.3893 -0.1101 + -0.0092 -0.1068 -1.6214 +Paramagnetic contribution to J (Hz): + -0.2352 -2.6782 -0.0509 + -0.0854 1.2782 0.0868 + 0.0023 0.0906 1.4912 +Fermi-contact contribution to J (Hz): + -0.0014 0.0000 0.0000 + 0.0000 -0.0014 0.0000 + 0.0000 0.0000 -0.0014 +Spin-dipolar contribution to J (Hz): + -0.0411 -0.0370 -0.0231 + 0.0045 -0.0198 -0.0249 + 0.0179 -0.0125 -0.0145 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1967 -0.0805 0.0512 + -0.0805 0.0539 0.0103 + 0.0512 0.0103 0.1427 + +Total spin-spin coupling tensor J (Hz): + -0.0468 0.0160 0.0364 + 0.0097 -0.0785 -0.0379 + 0.0622 -0.0184 -0.0036 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -1.635 1.158 -2.106 iso= -0.861 + J[11,16](PSO) 1.517 -0.972 1.989 iso= 0.845 + J[11,16](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[11,16](SD) 0.000 -0.052 -0.023 iso= -0.025 + J[11,16](SD/FC) 0.133 -0.169 0.036 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) 0.014 -0.037 -0.106 iso= -0.043 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3104 0.4708 -0.0043 + -0.4635 0.7835 0.4790 + -0.3013 1.9382 -2.5121 +Paramagnetic contribution to J (Hz): + 3.1900 -0.4732 -0.0080 + 0.4809 -0.5738 -0.3707 + 0.2912 -1.8494 2.4456 +Fermi-contact contribution to J (Hz): + 1.8819 0.0000 0.0000 + 0.0000 1.8819 0.0000 + 0.0000 0.0000 1.8819 +Spin-dipolar contribution to J (Hz): + 0.0261 0.0076 0.0155 + -0.0153 0.0078 -0.0183 + -0.0054 0.0105 0.0178 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1128 0.0752 -0.1504 + 0.0752 -0.2252 -0.1056 + -0.1504 -0.1056 0.1123 + +Total spin-spin coupling tensor J (Hz): + 1.9004 0.0805 -0.1472 + 0.0773 1.8742 -0.0157 + -0.1658 -0.0063 1.9456 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -3.082 0.980 -2.937 iso= -1.680 + J[11,17](PSO) 2.973 -0.754 2.842 iso= 1.687 + J[11,17](FC) 1.882 1.882 1.882 iso= 1.882 + J[11,17](SD) 0.029 0.007 0.016 iso= 0.017 + J[11,17](SD/FC) -0.060 -0.234 0.294 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) 1.742 1.880 2.098 iso= 1.907 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8813 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0826 1.0464 -0.0480 + -0.5741 1.5440 -0.0418 + 0.0469 -1.9592 -2.5539 +Paramagnetic contribution to J (Hz): + 2.9257 -1.0304 0.0599 + 0.6185 -1.2610 -0.0152 + -0.0538 1.9301 2.4146 +Fermi-contact contribution to J (Hz): + -0.4925 0.0000 0.0000 + 0.0000 -0.4925 0.0000 + 0.0000 0.0000 -0.4925 +Spin-dipolar contribution to J (Hz): + 0.0176 0.0066 -0.0027 + -0.0250 -0.0127 0.0011 + -0.0130 0.0061 -0.0071 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1425 -0.0483 0.0502 + -0.0483 -0.1943 0.0470 + 0.0502 0.0470 0.0517 + +Total spin-spin coupling tensor J (Hz): + -0.4892 -0.0257 0.0594 + -0.0288 -0.4165 -0.0089 + 0.0303 0.0239 -0.5872 + + Diagonalized JT*J matrix: + + J[11,18](DSO) 0.927 -2.652 -2.368 iso= -1.364 + J[11,18](PSO) -0.710 2.549 2.240 iso= 1.360 + J[11,18](FC) -0.492 -0.492 -0.492 iso= -0.492 + J[11,18](SD) -0.004 0.002 -0.000 iso= -0.001 + J[11,18](SD/FC) -0.128 0.113 0.015 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.407 -0.480 -0.606 iso= -0.498 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0735 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4287 -0.2354 -0.2588 + -0.2598 -5.1077 0.2571 + -0.2859 0.8175 3.2031 +Paramagnetic contribution to J (Hz): + 5.0898 0.2487 0.3433 + 0.2619 4.8343 -0.0555 + 0.3897 -0.5856 -2.5950 +Fermi-contact contribution to J (Hz): + 12.2528 0.0000 0.0000 + 0.0000 12.2528 0.0000 + 0.0000 0.0000 12.2528 +Spin-dipolar contribution to J (Hz): + 0.0673 -0.0116 -0.0171 + -0.0016 0.0298 -0.0335 + -0.0261 -0.0296 -0.0277 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0316 -0.3045 -0.4762 + -0.3045 -0.1493 -0.7061 + -0.4762 -0.7061 0.1174 + +Total spin-spin coupling tensor J (Hz): + 12.0128 -0.3027 -0.4089 + -0.3040 11.8599 -0.5380 + -0.3986 -0.5038 12.9507 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.033 -5.067 1.766 iso= -2.444 + J[12,13](PSO) 4.033 4.745 -1.449 iso= 2.443 + J[12,13](FC) 12.253 12.253 12.253 iso= 12.253 + J[12,13](SD) 0.001 0.060 0.009 iso= 0.023 + J[12,13](SD/FC) -0.903 0.258 0.644 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 11.352 12.249 13.222 iso= 12.274 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8821 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0130 0.7412 2.7023 + 1.0932 -2.1516 1.8756 + 1.1701 0.5477 -0.1157 +Paramagnetic contribution to J (Hz): + 1.9830 -0.6812 -2.5744 + -0.9831 2.0835 -1.7779 + -1.0001 -0.4968 0.0921 +Fermi-contact contribution to J (Hz): + -0.5573 0.0000 0.0000 + 0.0000 -0.5573 0.0000 + 0.0000 0.0000 -0.5573 +Spin-dipolar contribution to J (Hz): + -0.0542 -0.0086 -0.0028 + 0.0043 -0.0051 -0.0219 + -0.0227 -0.0224 -0.0243 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0280 -0.1362 -0.1241 + -0.1362 0.1651 -0.0457 + -0.1241 -0.0457 -0.1370 + +Total spin-spin coupling tensor J (Hz): + -0.6694 -0.0848 0.0010 + -0.0218 -0.4654 0.0301 + 0.0233 -0.0172 -0.7421 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -2.623 -0.621 -1.036 iso= -1.427 + J[12,14](PSO) 2.514 0.695 0.950 iso= 1.386 + J[12,14](FC) -0.557 -0.557 -0.557 iso= -0.557 + J[12,14](SD) -0.007 -0.058 -0.019 iso= -0.028 + J[12,14](SD/FC) 0.221 -0.139 -0.082 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -0.453 -0.679 -0.745 iso= -0.626 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4965 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3679 -0.7091 3.1414 + -1.9157 2.2974 -1.6803 + -1.3983 -0.0420 1.0866 +Paramagnetic contribution to J (Hz): + -1.7138 0.4217 -2.9512 + 1.6123 -2.6066 1.6283 + 1.5110 -0.0152 -1.4614 +Fermi-contact contribution to J (Hz): + -0.1200 0.0000 0.0000 + 0.0000 -0.1200 0.0000 + 0.0000 0.0000 -0.1200 +Spin-dipolar contribution to J (Hz): + 0.0457 -0.0749 -0.0596 + -0.0395 -0.0135 0.0269 + 0.0916 -0.0116 0.0112 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2563 -0.4335 0.2565 + -0.4335 0.0046 -0.1258 + 0.2565 -0.1258 -0.2610 + +Total spin-spin coupling tensor J (Hz): + 0.8361 -0.7957 0.3871 + -0.7763 -0.4380 -0.1510 + 0.4608 -0.1946 -0.7447 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 0.908 1.190 3.654 iso= 1.917 + J[12,15](PSO) -1.281 -1.570 -2.931 iso= -1.927 + J[12,15](FC) -0.120 -0.120 -0.120 iso= -0.120 + J[12,15](SD) -0.019 -0.018 0.081 iso= 0.014 + J[12,15](SD/FC) -0.279 -0.332 0.610 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.791 -0.850 1.295 iso= -0.116 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0351 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5189 0.1070 2.6118 + 0.0425 -1.6906 -0.0740 + 0.1094 -0.1155 -1.4389 +Paramagnetic contribution to J (Hz): + -0.3438 -0.0974 -2.5094 + -0.0427 1.5743 0.0626 + -0.0527 0.0958 1.3252 +Fermi-contact contribution to J (Hz): + 0.0338 0.0000 0.0000 + 0.0000 0.0338 0.0000 + 0.0000 0.0000 0.0338 +Spin-dipolar contribution to J (Hz): + -0.0368 -0.0222 -0.0313 + 0.0166 -0.0140 -0.0097 + 0.0101 -0.0202 -0.0165 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1830 0.0308 -0.0598 + 0.0308 0.1241 0.0101 + -0.0598 0.0101 0.0587 + +Total spin-spin coupling tensor J (Hz): + -0.0109 0.0183 0.0114 + 0.0473 0.0276 -0.0110 + 0.0070 -0.0298 -0.0376 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -0.178 -2.030 -0.403 iso= -0.870 + J[12,16](PSO) 0.190 1.888 0.478 iso= 0.852 + J[12,16](FC) 0.034 0.034 0.034 iso= 0.034 + J[12,16](SD) -0.014 -0.026 -0.027 iso= -0.022 + J[12,16](SD/FC) -0.038 0.091 -0.053 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.006 -0.043 0.029 iso= -0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8099 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2234 0.5675 0.5236 + -0.1765 -1.0197 3.3925 + -0.2438 1.5580 -0.2688 +Paramagnetic contribution to J (Hz): + 3.0665 -0.5549 -0.5209 + 0.1929 1.1475 -3.1660 + 0.2513 -1.3117 0.3090 +Fermi-contact contribution to J (Hz): + 0.0038 0.0000 0.0000 + 0.0000 0.0038 0.0000 + 0.0000 0.0000 0.0038 +Spin-dipolar contribution to J (Hz): + 0.0200 0.0211 0.0139 + -0.0109 -0.0177 -0.0219 + -0.0114 -0.0151 -0.0100 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2406 0.0246 0.0043 + 0.0246 -0.1141 -0.1502 + 0.0043 -0.1502 -0.1265 + +Total spin-spin coupling tensor J (Hz): + 0.1076 0.0584 0.0209 + 0.0302 -0.0002 0.0544 + 0.0004 0.0810 -0.0925 + + Diagonalized JT*J matrix: + + J[12,17](DSO) 0.169 -1.746 -2.935 iso= -1.504 + J[12,17](PSO) 0.015 1.676 2.832 iso= 1.508 + J[12,17](FC) 0.004 0.004 0.004 iso= 0.004 + J[12,17](SD) -0.023 0.006 0.009 iso= -0.003 + J[12,17](SD/FC) -0.151 0.055 0.096 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) 0.014 -0.005 0.006 iso= 0.005 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7090 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5701 1.2398 1.1406 + -0.1535 3.3027 3.9964 + -0.1041 -1.6586 0.0719 +Paramagnetic contribution to J (Hz): + -0.8567 -1.1135 -1.0901 + 0.2547 -2.8074 -3.7049 + 0.1383 1.8523 -0.3032 +Fermi-contact contribution to J (Hz): + -0.2980 0.0000 0.0000 + 0.0000 -0.2980 0.0000 + 0.0000 0.0000 -0.2980 +Spin-dipolar contribution to J (Hz): + 0.0011 0.0115 -0.0205 + 0.0261 0.0692 -0.0322 + -0.0096 0.0669 0.0350 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1265 0.1137 0.1057 + 0.1137 0.3988 0.2193 + 0.1057 0.2193 -0.2723 + +Total spin-spin coupling tensor J (Hz): + -0.7100 0.2515 0.1357 + 0.2410 0.6653 0.4786 + 0.1303 0.4799 -0.7665 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 0.572 3.792 -0.419 iso= 1.315 + J[12,18](PSO) -0.871 -3.207 0.111 iso= -1.322 + J[12,18](FC) -0.298 -0.298 -0.298 iso= -0.298 + J[12,18](SD) -0.010 0.078 0.037 iso= 0.035 + J[12,18](SD/FC) -0.129 0.490 -0.360 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) -0.737 0.855 -0.929 iso= -0.270 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1142 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4005 -1.0513 -1.5281 + -1.6734 -0.3506 2.4802 + -0.2556 0.1150 -1.5259 +Paramagnetic contribution to J (Hz): + 1.3257 0.9565 1.4714 + 1.5468 0.4034 -2.4008 + 0.2224 -0.0671 1.4442 +Fermi-contact contribution to J (Hz): + 0.1297 0.0000 0.0000 + 0.0000 0.1297 0.0000 + 0.0000 0.0000 0.1297 +Spin-dipolar contribution to J (Hz): + -0.0315 -0.0281 -0.0146 + 0.0393 -0.0260 -0.0004 + 0.0273 -0.0065 0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0477 0.0679 0.0228 + 0.0679 -0.0697 -0.0656 + 0.0228 -0.0656 0.0221 + +Total spin-spin coupling tensor J (Hz): + 0.0711 -0.0549 -0.0485 + -0.0194 0.0867 0.0135 + 0.0168 -0.0242 0.0739 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -2.335 -2.303 1.362 iso= -1.092 + J[12,19](PSO) 2.196 2.197 -1.219 iso= 1.058 + J[12,19](FC) 0.130 0.130 0.130 iso= 0.130 + J[12,19](SD) -0.023 0.002 -0.033 iso= -0.018 + J[12,19](SD/FC) 0.071 0.055 -0.125 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) 0.038 0.080 0.114 iso= 0.077 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5080 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5356 2.0249 -4.3070 + 3.1020 -0.2082 -2.2589 + 2.0268 0.5731 -2.5995 +Paramagnetic contribution to J (Hz): + -1.8509 -1.5839 4.1310 + -2.6759 -0.0195 2.2371 + -2.1461 -0.6464 2.2065 +Fermi-contact contribution to J (Hz): + 3.9233 0.0000 0.0000 + 0.0000 3.9233 0.0000 + 0.0000 0.0000 3.9233 +Spin-dipolar contribution to J (Hz): + 0.1894 0.0062 -0.0728 + 0.0905 0.0047 -0.0486 + 0.0156 0.1216 0.1572 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3230 0.5060 0.1672 + 0.5060 0.5800 -0.0493 + 0.1672 -0.0493 -0.2571 + +Total spin-spin coupling tensor J (Hz): + 4.4744 0.9532 -0.0817 + 1.0226 4.2803 -0.1197 + 0.0635 -0.0009 3.4305 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -1.730 -2.490 3.948 iso= -0.091 + J[13,14](PSO) 1.484 2.083 -3.232 iso= 0.112 + J[13,14](FC) 3.923 3.923 3.923 iso= 3.923 + J[13,14](SD) 0.105 0.091 0.155 iso= 0.117 + J[13,14](SD/FC) -0.421 -0.156 0.577 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 3.363 3.452 5.371 iso= 4.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6142 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8621 0.1187 -2.1120 + -1.5848 -2.0607 2.1726 + -1.8741 0.0888 0.5887 +Paramagnetic contribution to J (Hz): + 1.8443 -0.2521 1.8854 + 1.4724 1.9671 -2.0628 + 1.6989 0.0469 -0.5319 +Fermi-contact contribution to J (Hz): + -2.4125 0.0000 0.0000 + 0.0000 -2.4125 0.0000 + 0.0000 0.0000 -2.4125 +Spin-dipolar contribution to J (Hz): + -0.0547 0.0350 -0.0010 + -0.0525 -0.0114 0.0026 + 0.0342 -0.0444 -0.0247 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2959 -0.1953 -0.2821 + -0.1953 -0.2908 -0.1404 + -0.2821 -0.1404 -0.0050 + +Total spin-spin coupling tensor J (Hz): + -2.1891 -0.2937 -0.5097 + -0.3602 -2.8083 -0.0280 + -0.4231 -0.0491 -2.3854 + + Diagonalized JT*J matrix: + + J[13,15](DSO) 1.253 -2.317 -2.271 iso= -1.111 + J[13,15](PSO) -0.995 2.155 2.119 iso= 1.093 + J[13,15](FC) -2.412 -2.412 -2.412 iso= -2.412 + J[13,15](SD) -0.060 0.007 -0.038 iso= -0.030 + J[13,15](SD/FC) 0.456 -0.011 -0.445 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -1.758 -2.578 -3.047 iso= -2.461 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1436 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0990 0.1698 -2.9449 + -0.2235 -2.5495 0.3091 + -0.4957 -0.1420 -1.8056 +Paramagnetic contribution to J (Hz): + 0.0221 -0.2252 2.8152 + 0.2185 2.4555 -0.2861 + 0.4185 0.1724 1.7491 +Fermi-contact contribution to J (Hz): + -2.2390 0.0000 0.0000 + 0.0000 -2.2390 0.0000 + 0.0000 0.0000 -2.2390 +Spin-dipolar contribution to J (Hz): + 0.0341 0.0266 -0.0003 + 0.0053 0.0304 0.0385 + -0.0104 0.0024 -0.0102 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5857 -0.0740 -0.0371 + -0.0740 0.2998 0.3873 + -0.0371 0.3873 0.2860 + +Total spin-spin coupling tensor J (Hz): + -2.6696 -0.1028 -0.1670 + -0.0737 -2.0027 0.4488 + -0.1246 0.4201 -2.0197 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -1.678 -1.842 -0.736 iso= -1.419 + J[13,16](PSO) 1.662 1.761 0.804 iso= 1.409 + J[13,16](FC) -2.239 -2.239 -2.239 iso= -2.239 + J[13,16](SD) 0.029 -0.004 0.029 iso= 0.018 + J[13,16](SD/FC) 0.675 -0.115 -0.559 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -1.552 -2.439 -2.701 iso= -2.231 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4189 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2287 0.9240 -0.4416 + 0.8788 4.3887 -5.4433 + -0.2154 1.9730 -2.0250 +Paramagnetic contribution to J (Hz): + 0.7672 -0.9123 0.4553 + -0.8799 -3.5377 5.1066 + 0.2019 -2.2031 1.6800 +Fermi-contact contribution to J (Hz): + 4.8685 0.0000 0.0000 + 0.0000 4.8685 0.0000 + 0.0000 0.0000 4.8685 +Spin-dipolar contribution to J (Hz): + 0.0066 -0.0263 -0.0698 + -0.0074 0.2255 -0.0060 + 0.0869 -0.0261 0.1729 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2066 0.3093 -0.0903 + 0.3093 0.5036 -0.0728 + -0.0903 -0.0728 -0.2970 + +Total spin-spin coupling tensor J (Hz): + 4.2070 0.2948 -0.1463 + 0.3009 6.4485 -0.4155 + -0.0169 -0.3291 4.3994 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.426 -2.376 4.937 iso= 0.378 + J[13,17](PSO) 0.989 1.966 -4.046 iso= -0.364 + J[13,17](FC) 4.868 4.868 4.868 iso= 4.868 + J[13,17](SD) 0.021 0.163 0.221 iso= 0.135 + J[13,17](SD/FC) -0.290 -0.283 0.574 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 4.162 4.339 6.554 iso= 5.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0695 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.0964 1.2274 -1.2404 + 0.7206 -2.2335 -4.4982 + -0.5126 -3.1168 0.1344 +Paramagnetic contribution to J (Hz): + 4.7380 -1.2020 1.2450 + -0.6788 2.4099 4.0024 + 0.4788 2.6392 0.0181 +Fermi-contact contribution to J (Hz): + 11.8897 0.0000 0.0000 + 0.0000 11.8897 0.0000 + 0.0000 0.0000 11.8897 +Spin-dipolar contribution to J (Hz): + 0.0685 0.0081 0.0072 + 0.0040 -0.0125 0.0282 + -0.0232 0.0360 0.0212 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1909 0.3774 -0.3194 + 0.3774 -0.6982 0.1551 + -0.3194 0.1551 0.5072 + +Total spin-spin coupling tensor J (Hz): + 11.7907 0.4108 -0.3076 + 0.4232 11.3554 -0.3125 + -0.3764 -0.2865 12.5705 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -4.101 -4.934 1.839 iso= -2.399 + J[13,18](PSO) 4.068 4.603 -1.505 iso= 2.389 + J[13,18](FC) 11.890 11.890 11.890 iso= 11.890 + J[13,18](SD) 0.006 0.054 0.017 iso= 0.026 + J[13,18](SD/FC) -0.765 0.177 0.589 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) 11.098 11.790 12.829 iso= 11.906 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7761 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5965 -1.5548 2.0751 + -1.5111 -0.2038 -2.7687 + -0.0073 -0.2937 -1.6399 +Paramagnetic contribution to J (Hz): + 1.5598 1.4259 -1.9896 + 1.3092 0.2447 2.6693 + 0.0875 0.2389 1.5454 +Fermi-contact contribution to J (Hz): + -0.5660 0.0000 0.0000 + 0.0000 -0.5660 0.0000 + 0.0000 0.0000 -0.5660 +Spin-dipolar contribution to J (Hz): + -0.0612 0.0065 -0.0022 + -0.0095 -0.0455 0.0075 + -0.0352 0.0168 -0.0004 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0500 0.1380 0.0096 + 0.1380 0.0264 0.1540 + 0.0096 0.1540 -0.0763 + +Total spin-spin coupling tensor J (Hz): + -0.6139 0.0156 0.0928 + -0.0733 -0.5442 0.0620 + 0.0547 0.1160 -0.7371 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -1.597 -0.198 -1.645 iso= -1.147 + J[13,19](PSO) 1.553 0.275 1.522 iso= 1.117 + J[13,19](FC) -0.566 -0.566 -0.566 iso= -0.566 + J[13,19](SD) -0.031 -0.066 -0.010 iso= -0.036 + J[13,19](SD/FC) 0.132 -0.025 -0.107 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.510 -0.581 -0.805 iso= -0.632 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1105 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0029 0.2420 0.1866 + 1.0097 -1.5870 3.5425 + 0.9644 3.5019 -1.4410 +Paramagnetic contribution to J (Hz): + 5.3957 -0.6658 -0.6082 + -1.2819 1.3536 -3.4671 + -1.2327 -3.4188 1.2322 +Fermi-contact contribution to J (Hz): + 18.5911 0.0000 0.0000 + 0.0000 18.5911 0.0000 + 0.0000 0.0000 18.5911 +Spin-dipolar contribution to J (Hz): + 0.4561 -0.0140 -0.0293 + -0.0542 0.0854 0.1455 + -0.0704 0.1429 0.0892 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5701 0.7553 0.8013 + 0.7553 0.3089 -0.1470 + 0.8013 -0.1470 0.2611 + +Total spin-spin coupling tensor J (Hz): + 17.8700 0.3174 0.3503 + 0.4289 18.7520 0.0740 + 0.4626 0.0790 18.7326 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.240 -5.039 1.249 iso= -3.010 + J[14,15](PSO) 5.088 4.739 -1.845 iso= 2.661 + J[14,15](FC) 18.591 18.591 18.591 iso= 18.591 + J[14,15](SD) 0.462 -0.057 0.226 iso= 0.210 + J[14,15](SD/FC) -1.284 0.433 0.851 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 17.616 18.666 19.072 iso= 18.452 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4385 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3318 -4.9233 -5.0908 + 0.1754 -0.1200 1.3973 + 0.1104 1.5015 0.0783 +Paramagnetic contribution to J (Hz): + 0.8247 4.4031 4.5629 + -1.0962 -0.0353 -1.0307 + -1.0384 -1.1445 -0.1877 +Fermi-contact contribution to J (Hz): + 11.4109 0.0000 0.0000 + 0.0000 11.4109 0.0000 + 0.0000 0.0000 11.4109 +Spin-dipolar contribution to J (Hz): + 0.0559 -0.3608 -0.3760 + 0.2500 -0.0327 0.1351 + 0.2409 0.1577 -0.0232 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0331 0.1938 0.2023 + 0.1938 -0.0043 -0.1317 + 0.2023 -0.1317 -0.0290 + +Total spin-spin coupling tensor J (Hz): + 10.9927 -0.6872 -0.7016 + -0.4769 11.2186 0.3700 + -0.4847 0.3829 11.2494 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -3.657 -1.473 3.757 iso= -0.458 + J[14,16](PSO) 2.430 0.978 -2.807 iso= 0.201 + J[14,16](FC) 11.411 11.411 11.411 iso= 11.411 + J[14,16](SD) -0.005 -0.175 0.180 iso= -0.000 + J[14,16](SD/FC) 0.236 0.115 -0.352 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 10.415 10.857 12.188 iso= 11.154 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4004 0.8334 1.1059 + -3.6559 0.8937 -1.9038 + -1.9110 0.3380 0.5980 +Paramagnetic contribution to J (Hz): + -2.0199 -1.2674 -1.0213 + 3.1958 -0.9863 1.8430 + 1.9590 -0.3841 -0.9235 +Fermi-contact contribution to J (Hz): + -0.1593 0.0000 0.0000 + 0.0000 -0.1593 0.0000 + 0.0000 0.0000 -0.1593 +Spin-dipolar contribution to J (Hz): + 0.0645 -0.1183 -0.0108 + 0.0415 0.0374 0.0584 + 0.0553 0.0037 0.0239 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2766 -0.2782 -0.0413 + -0.2782 -0.1130 -0.1392 + -0.0413 -0.1392 -0.1636 + +Total spin-spin coupling tensor J (Hz): + 0.5624 -0.8305 0.0325 + -0.6968 -0.3275 -0.1416 + 0.0620 -0.1817 -0.6244 + + Diagonalized JT*J matrix: + + J[14,17](DSO) 1.233 -0.274 2.933 iso= 1.297 + J[14,17](PSO) -1.563 0.014 -2.380 iso= -1.310 + J[14,17](FC) -0.159 -0.159 -0.159 iso= -0.159 + J[14,17](SD) -0.013 0.050 0.089 iso= 0.042 + J[14,17](SD/FC) -0.062 -0.267 0.329 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -0.564 -0.636 0.811 iso= -0.130 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9891 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3687 1.0596 1.0222 + -2.3680 -1.3267 -2.0360 + 3.0547 0.0732 1.7505 +Paramagnetic contribution to J (Hz): + 0.4863 -1.2433 -0.6979 + 2.1558 1.1954 1.8788 + -2.7255 -0.2042 -1.7352 +Fermi-contact contribution to J (Hz): + -0.1700 0.0000 0.0000 + 0.0000 -0.1700 0.0000 + 0.0000 0.0000 -0.1700 +Spin-dipolar contribution to J (Hz): + 0.0059 0.0211 0.0581 + 0.0014 0.0198 -0.0228 + 0.0248 0.0224 0.0172 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1580 0.0773 0.0413 + 0.0773 -0.1185 0.0544 + 0.0413 0.0544 0.2765 + +Total spin-spin coupling tensor J (Hz): + -0.2044 -0.0852 0.4237 + -0.1335 -0.3999 -0.1257 + 0.3954 -0.0542 0.1390 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.288 1.388 -1.621 iso= 0.018 + J[14,18](PSO) -0.064 -1.396 1.406 iso= -0.018 + J[14,18](FC) -0.170 -0.170 -0.170 iso= -0.170 + J[14,18](SD) 0.013 0.028 0.002 iso= 0.014 + J[14,18](SD/FC) -0.195 0.283 -0.088 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.127 0.133 -0.471 iso= -0.155 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9533 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3064 0.2788 0.9303 + -1.6741 -1.4143 -0.7529 + 0.1365 0.0359 -1.1900 +Paramagnetic contribution to J (Hz): + -0.2019 -0.3373 -0.8983 + 1.6108 1.3828 0.7409 + -0.0926 -0.0499 1.1503 +Fermi-contact contribution to J (Hz): + 0.0225 0.0000 0.0000 + 0.0000 0.0225 0.0000 + 0.0000 0.0000 0.0225 +Spin-dipolar contribution to J (Hz): + 0.0059 0.0119 0.0024 + -0.0125 -0.0005 0.0001 + -0.0036 0.0079 0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0765 0.0120 -0.0149 + 0.0120 0.0157 -0.0161 + -0.0149 -0.0161 0.0608 + +Total spin-spin coupling tensor J (Hz): + 0.0565 -0.0346 0.0195 + -0.0637 0.0062 -0.0279 + 0.0254 -0.0222 0.0527 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -1.722 -1.225 0.649 iso= -0.766 + J[14,19](PSO) 1.670 1.191 -0.529 iso= 0.777 + J[14,19](FC) 0.023 0.023 0.023 iso= 0.023 + J[14,19](SD) 0.003 0.007 0.004 iso= 0.005 + J[14,19](SD/FC) 0.010 0.034 -0.044 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.017 0.029 0.102 iso= 0.038 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8743 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2338 8.7422 8.6815 + 2.0592 -4.8461 1.6343 + 1.8962 1.4650 -5.0380 +Paramagnetic contribution to J (Hz): + 1.3435 -7.3191 -7.3076 + -1.5186 4.6826 -0.5600 + -1.4238 -0.4151 4.8603 +Fermi-contact contribution to J (Hz): + 2.4678 0.0000 0.0000 + 0.0000 2.4678 0.0000 + 0.0000 0.0000 2.4678 +Spin-dipolar contribution to J (Hz): + 0.5791 0.6359 0.6265 + -0.7814 0.2297 0.4320 + -0.8146 0.3946 0.2470 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.7142 0.2596 0.4055 + 0.2596 0.9104 -2.7228 + 0.4055 -2.7228 0.8038 + +Total spin-spin coupling tensor J (Hz): + 2.9099 2.3186 2.4059 + 0.0187 3.4444 -1.2165 + 0.0632 -1.2784 3.3409 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -8.035 -6.492 4.878 iso= -3.217 + J[15,16](PSO) 8.127 5.259 -2.499 iso= 3.629 + J[15,16](FC) 2.468 2.468 2.468 iso= 2.468 + J[15,16](SD) 0.714 -0.175 0.517 iso= 0.352 + J[15,16](SD/FC) -2.207 3.582 -1.375 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 1.066 4.641 3.988 iso= 3.232 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6586 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2166 -0.4858 -0.5752 + -1.0253 -0.0759 1.4252 + -0.7098 1.1383 -1.1114 +Paramagnetic contribution to J (Hz): + 2.1843 0.4006 0.5352 + 0.9516 0.1326 -1.3502 + 0.6728 -1.0607 1.0877 +Fermi-contact contribution to J (Hz): + 0.0909 0.0000 0.0000 + 0.0000 0.0909 0.0000 + 0.0000 0.0000 0.0909 +Spin-dipolar contribution to J (Hz): + -0.0119 0.0566 0.0205 + -0.0108 -0.0029 -0.0010 + -0.0041 0.0101 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1399 0.0944 0.0209 + 0.0944 0.0548 0.0362 + 0.0209 0.0362 0.0851 + +Total spin-spin coupling tensor J (Hz): + -0.0933 0.0657 0.0014 + 0.0099 0.1994 0.1103 + -0.0202 0.1239 0.1466 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -1.972 -2.358 0.927 iso= -1.135 + J[15,17](PSO) 1.897 2.320 -0.812 iso= 1.135 + J[15,17](FC) 0.091 0.091 0.091 iso= 0.091 + J[15,17](SD) -0.004 -0.013 -0.003 iso= -0.007 + J[15,17](SD/FC) 0.041 -0.125 0.084 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 0.053 -0.086 0.286 iso= 0.084 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8473 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0067 -0.5458 -0.6543 + -1.0257 1.6635 1.4110 + 0.8105 -1.1097 -0.9514 +Paramagnetic contribution to J (Hz): + 0.9828 0.4240 0.6221 + 0.8694 -1.5380 -1.3811 + -0.8207 1.1554 0.8260 +Fermi-contact contribution to J (Hz): + 0.1163 0.0000 0.0000 + 0.0000 0.1163 0.0000 + 0.0000 0.0000 0.1163 +Spin-dipolar contribution to J (Hz): + 0.0141 -0.0245 -0.0479 + -0.0128 -0.0069 -0.0021 + 0.0025 -0.0356 0.0070 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1102 0.0132 0.0175 + 0.0132 0.1360 -0.0337 + 0.0175 -0.0337 -0.0257 + +Total spin-spin coupling tensor J (Hz): + -0.0037 -0.1332 -0.0625 + -0.1560 0.3709 -0.0058 + 0.0098 -0.0236 -0.0279 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -1.218 -0.932 1.855 iso= -0.098 + J[15,18](PSO) 1.114 0.811 -1.654 iso= 0.090 + J[15,18](FC) 0.116 0.116 0.116 iso= 0.116 + J[15,18](SD) 0.029 -0.022 0.007 iso= 0.005 + J[15,18](SD/FC) -0.055 -0.039 0.094 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -0.014 -0.066 0.419 iso= 0.113 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7502 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4228 -0.0787 -0.1262 + -2.1107 -0.7445 0.3007 + -1.2021 0.4175 -1.1458 +Paramagnetic contribution to J (Hz): + 0.4892 -0.0114 0.1067 + 2.0261 0.7418 -0.2696 + 1.1628 -0.3881 1.0987 +Fermi-contact contribution to J (Hz): + 0.0566 0.0000 0.0000 + 0.0000 0.0566 0.0000 + 0.0000 0.0000 0.0566 +Spin-dipolar contribution to J (Hz): + -0.0192 -0.0045 0.0068 + 0.0137 -0.0432 -0.0075 + 0.0168 -0.0297 -0.0079 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0062 0.0118 -0.0114 + 0.0118 -0.0184 -0.0042 + -0.0114 -0.0042 0.0246 + +Total spin-spin coupling tensor J (Hz): + 0.0976 -0.0827 -0.0241 + -0.0591 -0.0078 0.0194 + -0.0339 -0.0044 0.0262 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -1.523 -1.515 0.725 iso= -0.771 + J[16,17](PSO) 1.472 1.448 -0.591 iso= 0.777 + J[16,17](FC) 0.057 0.057 0.057 iso= 0.057 + J[16,17](SD) -0.009 -0.024 -0.038 iso= -0.023 + J[16,17](SD/FC) 0.011 0.003 -0.014 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 0.007 -0.031 0.139 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2784 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0440 -0.0032 -0.0289 + -2.2238 -0.4964 0.0825 + 1.2931 -0.5543 -1.0561 +Paramagnetic contribution to J (Hz): + 0.0419 -0.0800 0.0438 + 2.0942 0.5027 -0.0938 + -1.2774 0.5601 0.9610 +Fermi-contact contribution to J (Hz): + 0.2803 0.0000 0.0000 + 0.0000 0.2803 0.0000 + 0.0000 0.0000 0.2803 +Spin-dipolar contribution to J (Hz): + -0.0119 -0.0226 -0.0019 + -0.0096 0.0289 0.0367 + -0.0015 0.0180 0.0425 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0369 0.0111 0.0439 + 0.0111 -0.0570 -0.0467 + 0.0439 -0.0467 0.0201 + +Total spin-spin coupling tensor J (Hz): + 0.3912 -0.0947 0.0568 + -0.1281 0.2586 -0.0213 + 0.0581 -0.0229 0.2478 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.377 -1.182 1.051 iso= -0.503 + J[16,18](PSO) 1.307 1.103 -0.905 iso= 0.502 + J[16,18](FC) 0.280 0.280 0.280 iso= 0.280 + J[16,18](SD) -0.004 0.058 0.005 iso= 0.020 + J[16,18](SD/FC) -0.013 -0.026 0.039 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 0.193 0.233 0.471 iso= 0.299 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0206 -2.4034 -4.3864 + -0.3836 -6.7949 -2.1860 + 1.5390 6.8494 8.1269 +Paramagnetic contribution to J (Hz): + 4.9737 2.6353 3.6972 + 0.7550 6.0572 2.5396 + -1.8252 -5.9632 -5.4751 +Fermi-contact contribution to J (Hz): + -19.0060 0.0000 0.0000 + 0.0000 -19.0060 0.0000 + 0.0000 0.0000 -19.0060 +Spin-dipolar contribution to J (Hz): + 0.1279 0.4599 -0.4179 + 0.6079 0.5233 -0.2460 + 0.1034 0.4307 0.6796 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.6708 -3.1323 0.8745 + -3.1323 -0.4663 -0.5068 + 0.8745 -0.5068 -1.2046 + +Total spin-spin coupling tensor J (Hz): + -18.2542 -2.4405 -0.2325 + -2.1530 -19.6867 -0.3991 + 0.6917 0.8101 -16.8793 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -5.426 8.653 -7.915 iso= -1.563 + J[17,18](PSO) 4.057 -5.845 7.345 iso= 1.852 + J[17,18](FC) -19.006 -19.006 -19.006 iso= -19.006 + J[17,18](SD) -0.278 0.713 0.896 iso= 0.444 + J[17,18](SD/FC) 4.101 -1.388 -2.713 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) -16.552 -16.874 -21.395 iso= -18.273 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5025 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6383 2.3085 3.6371 + -3.4342 -2.7445 -2.4912 + 0.6480 0.3164 -0.3515 +Paramagnetic contribution to J (Hz): + -1.9258 -2.4385 -3.1872 + 3.2460 2.3830 2.4466 + -0.2193 -0.3859 0.0859 +Fermi-contact contribution to J (Hz): + 5.7374 0.0000 0.0000 + 0.0000 5.7374 0.0000 + 0.0000 0.0000 5.7374 +Spin-dipolar contribution to J (Hz): + 0.2006 0.0284 0.0753 + -0.0563 0.1657 -0.0075 + 0.0440 0.1727 0.0657 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1721 -0.4227 0.1407 + -0.4227 0.0098 -0.3586 + 0.1407 -0.3586 0.1623 + +Total spin-spin coupling tensor J (Hz): + 6.4785 -0.5242 0.6658 + -0.6671 5.5515 -0.4107 + 0.6134 -0.2554 5.7000 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -2.465 -1.495 3.502 iso= -0.153 + J[17,19](PSO) 2.170 1.088 -2.715 iso= 0.181 + J[17,19](FC) 5.737 5.737 5.737 iso= 5.737 + J[17,19](SD) 0.191 0.050 0.190 iso= 0.144 + J[17,19](SD/FC) -0.377 -0.040 0.417 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 5.257 5.341 7.132 iso= 5.910 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1826 1.1505 -3.4793 + -3.9687 -2.9501 2.2426 + -0.6134 -0.0439 -1.5645 +Paramagnetic contribution to J (Hz): + -1.5464 -1.3672 3.2161 + 3.7106 2.6715 -2.1897 + 0.3398 0.1561 1.2510 +Fermi-contact contribution to J (Hz): + 2.1590 0.0000 0.0000 + 0.0000 2.1590 0.0000 + 0.0000 0.0000 2.1590 +Spin-dipolar contribution to J (Hz): + 0.0845 0.0887 -0.0309 + -0.0881 0.0343 0.0097 + -0.0011 -0.1334 -0.0194 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5659 -0.5446 -0.2097 + -0.5446 0.2767 0.1909 + -0.2097 0.1909 0.2892 + +Total spin-spin coupling tensor J (Hz): + 2.3138 -0.6727 -0.5039 + -0.8909 2.1913 0.2535 + -0.4844 0.1697 2.1153 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -2.028 -3.041 2.736 iso= -0.777 + J[18,19](PSO) 1.894 2.653 -2.171 iso= 0.792 + J[18,19](FC) 2.159 2.159 2.159 iso= 2.159 + J[18,19](SD) 0.022 0.047 0.030 iso= 0.033 + J[18,19](SD/FC) -0.637 0.130 0.508 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 1.410 1.948 3.263 iso= 2.207 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 2.204 5.658 1.082 -0.568 0.167 + 9 H 2.204 0.000 -18.699 6.252 12.335 -0.281 + 10 H 5.658 -18.699 0.000 1.459 5.810 -0.108 + 11 H 1.082 6.252 1.459 0.000 -12.545 2.429 + 12 H -0.568 12.335 5.810 -12.545 0.000 12.274 + 13 H 0.167 -0.281 -0.108 2.429 12.274 0.000 + 14 H 0.000 0.000 0.000 -0.550 -0.626 4.062 + 15 H 0.000 0.027 0.125 -0.356 -0.116 -2.461 + 16 H 0.000 0.000 0.000 -0.043 -0.007 -2.231 + 17 H -1.664 3.696 0.905 1.907 0.005 5.018 + 18 H -3.257 6.568 3.624 -0.498 -0.270 11.906 + 19 H 10.204 -3.246 -1.705 0.000 0.077 -0.632 + 14 H 15 H 16 H 17 H 18 H 19 H + 8 H 0.000 0.000 0.000 -1.664 -3.257 10.204 + 9 H 0.000 0.027 0.000 3.696 6.568 -3.246 + 10 H 0.000 0.125 0.000 0.905 3.624 -1.705 + 11 H -0.550 -0.356 -0.043 1.907 -0.498 0.000 + 12 H -0.626 -0.116 -0.007 0.005 -0.270 0.077 + 13 H 4.062 -2.461 -2.231 5.018 11.906 -0.632 + 14 H 0.000 18.452 11.154 -0.130 -0.155 0.038 + 15 H 18.452 0.000 3.232 0.084 0.113 0.000 + 16 H 11.154 3.232 0.000 0.039 0.299 0.000 + 17 H -0.130 0.084 0.039 0.000 -18.273 5.910 + 18 H -0.155 0.113 0.299 -18.273 0.000 2.207 + 19 H 0.038 0.000 0.000 5.910 2.207 0.000 + +NMR spin-spin coupling calculation done in 6.0 sec + +Maximum memory used throughout the entire PROP-calculation: 159.4 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 241.750 sec (= 4.029 min) +Startup calculation ... 7.267 sec (= 0.121 min) 3.0 % +SCF iterations ... 74.645 sec (= 1.244 min) 30.9 % +Property integrals ... 7.212 sec (= 0.120 min) 3.0 % +SCF Response ... 145.444 sec (= 2.424 min) 60.2 % +Property calculations ... 7.182 sec (= 0.120 min) 3.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 2 seconds 698 msec