diff --git a/Butadien/p_{0,6}/orca_nmr.out b/Butadien/p_{0,6}/orca_nmr.out new file mode 100644 index 0000000..9e3b162 --- /dev/null +++ b/Butadien/p_{0,6}/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 11:53:24 2026 + * Host name: algochem-pc1 + * Process ID: 30820 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.196271 -0.360788 0.269338 + C 1.960213 0.022831 0.630969 + C 0.721692 -0.092523 -0.224364 + C 0.114099 1.275910 -0.474580 + C -1.206965 1.538702 -0.404286 + C -2.248945 0.488596 -0.119608 + C -1.682933 -0.930854 -0.259604 + C -0.312641 -1.044724 0.416711 + H 4.057513 -0.251652 0.946952 + H 3.391842 -0.801580 -0.723178 + H 1.799933 0.463729 1.633280 + H 1.034978 -0.516744 -1.208341 + H 0.820679 2.087457 -0.718444 + H -1.558074 2.571128 -0.575411 + H -2.657425 0.642082 0.907315 + H -3.119233 0.631144 -0.797018 + H -2.389250 -1.673503 0.165665 + H -1.577048 -1.177244 -1.339143 + H 0.070170 -2.085133 0.378695 + H -0.414879 -0.786832 1.495050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975 + 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 + 2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987 + 3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826 + 4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990 + 5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026 + 6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580 + 7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470 + 8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480 + 9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608 + 10 H 1.0000 0 1.008 3.401380 0.876321 3.086452 + 11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434 + 12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662 + 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 + 14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577 + 15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146 + 16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061 + 17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614 + 18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630 + 19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343793100401 0.00000000 0.00000000 + C 2 1 0 1.509581184848 125.47652677 0.00000000 + C 3 2 1 1.518020479372 110.66435676 240.40194644 + C 4 3 2 1.348781292054 123.99186031 223.59201569 + C 5 4 3 1.506481495180 123.46907981 357.54106643 + C 6 5 4 1.534537965206 111.86502073 346.13947571 + C 7 6 5 1.532340863316 110.99671329 44.61582733 + H 1 2 3 1.101276160668 121.69969813 180.28266316 + H 1 2 3 1.103464368959 121.27289181 0.20761381 + H 2 1 3 1.106665290648 119.38592289 179.94860546 + H 3 2 1 1.116388064772 107.34960400 358.07841670 + H 4 3 2 1.103328364588 116.30627443 43.06541603 + H 5 4 3 1.103840903836 119.05799794 178.37432524 + H 6 5 4 1.115788828822 109.34432480 108.56992522 + H 6 5 4 1.112027627061 109.68437799 223.04646302 + H 7 6 5 1.109623793928 110.44663386 167.54278961 + H 7 6 5 1.112350717106 109.18025775 284.34606457 + H 8 7 6 1.109252164865 111.29588551 176.13927625 + H 8 7 6 1.113452240210 109.15471527 59.01391461 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539400940411 0.00000000 0.00000000 + C 2 1 0 2.852695016282 125.47652677 0.00000000 + C 3 2 1 2.868642971698 110.66435676 240.40194644 + C 4 3 2 2.548827256539 123.99186031 223.59201569 + C 5 4 3 2.846837451711 123.46907981 357.54106643 + C 6 5 4 2.899856496345 111.86502073 346.13947571 + C 7 6 5 2.895704575484 110.99671329 44.61582733 + H 1 2 3 2.081110341479 121.69969813 180.28266316 + H 1 2 3 2.085245455872 121.27289181 0.20761381 + H 2 1 3 2.091294321241 119.38592289 179.94860546 + H 3 2 1 2.109667701598 107.34960400 358.07841670 + H 4 3 2 2.084988444859 116.30627443 43.06541603 + H 5 4 3 2.085957003671 119.05799794 178.37432524 + H 6 5 4 2.108535309763 109.34432480 108.56992522 + H 6 5 4 2.101427668501 109.68437799 223.04646302 + H 7 6 5 2.096885082206 110.44663386 167.54278961 + H 7 6 5 2.102038220201 109.18025775 284.34606457 + H 8 7 6 2.096182805054 111.29588551 176.13927625 + H 8 7 6 2.104119797198 109.15471527 59.01391461 + +--------------------- +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 ... 35474 +Total number of primitive shell pairs ... 106558 +Primitive shell pairs kept ... 65172 + la=0 lb=0: 3605 shell pairs + la=1 lb=0: 8552 shell pairs + la=1 lb=1: 4906 shell pairs + la=2 lb=0: 4331 shell pairs + la=2 lb=1: 4956 shell pairs + la=2 lb=2: 1288 shell pairs + la=3 lb=0: 2109 shell pairs + la=3 lb=1: 2323 shell pairs + la=3 lb=2: 1190 shell pairs + la=3 lb=3: 290 shell pairs + la=4 lb=0: 632 shell pairs + la=4 lb=1: 721 shell pairs + la=4 lb=2: 371 shell pairs + la=4 lb=3: 168 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 = 52.49 + MB left = 4043.51 + MB needed = 14.43 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.564e-06 +Time for diagonalization ... 0.117 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.055 sec +Total time needed ... 0.177 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 ... 90592 +Total number of batches ... 1426 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 91.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 357.6032664547 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 59.991934861 + EX = -44.384952125 + EC = -1.952427195 + EX+EC = -46.337379321 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.4 sec +Maximum memory used throughout the entire GUESS-calculation: 88.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -312.0018618205266421 0.00e+00 1.17e-03 2.48e-02 1.59e-01 0.700 3.6 + 2 -312.1096922558455162 -1.08e-01 8.43e-04 1.53e-02 8.16e-02 0.700 3.6 + ***Turning on AO-DIIS*** + 3 -312.1496314649058377 -3.99e-02 4.43e-04 1.01e-02 2.88e-02 0.700 3.3 + 4 -312.1728062314648469 -2.32e-02 9.83e-04 3.04e-02 1.47e-02 0.000 3.0 + 5 -312.2245080805229236 -5.17e-02 1.17e-04 2.09e-03 6.52e-03 0.000 3.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -312.2249484587457573 -4.40e-04 5.03e-05 8.35e-04 1.28e-03 3.1 + *** Restarting incremental Fock matrix formation *** + 7 -312.2249762044308454 -2.77e-05 5.86e-05 1.27e-03 2.72e-04 3.1 + 8 -312.2249746249904092 1.58e-06 1.96e-05 4.18e-04 6.99e-04 2.5 + 9 -312.2249798497518896 -5.22e-06 2.02e-05 4.09e-04 2.20e-04 2.5 + 10 -312.2249797632099444 8.65e-08 4.65e-06 1.36e-04 9.81e-05 2.5 + 11 -312.2249807942812367 -1.03e-06 5.52e-06 1.14e-04 6.29e-05 2.4 + 12 -312.2249807956061431 -1.32e-09 1.77e-06 5.30e-05 9.26e-05 2.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.22498084783808 Eh -8496.07366 eV + +Components: +Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV +Electronic Energy : -669.82824730249649 Eh -18226.95325 eV +One Electron Energy: -1127.64960895311128 Eh -30684.90585 eV +Two Electron Energy: 457.82136165061479 Eh 12457.95260 eV + +Virial components: +Potential Energy : -622.64144966533320 Eh -16942.93521 eV +Kinetic Energy : 310.41646881749512 Eh 8446.86155 eV +Virial Ratio : 2.00582608273727 + +DFT components: +N(Alpha) : 30.000020102465 electrons +N(Beta) : 30.000020102465 electrons +N(Total) : 60.000040204929 electrons +E(X) : -45.978478354521 Eh +E(C) : -1.952394903110 Eh +E(XC) : -47.930873257631 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3249e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3038e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7709e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2755e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.2642e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5677e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.001159 -272.1454 + 1 2.0000 -9.993534 -271.9379 + 2 2.0000 -9.992955 -271.9221 + 3 2.0000 -9.990001 -271.8417 + 4 2.0000 -9.989779 -271.8357 + 5 2.0000 -9.987529 -271.7745 + 6 2.0000 -9.985534 -271.7202 + 7 2.0000 -9.984536 -271.6930 + 8 2.0000 -0.779778 -21.2188 + 9 2.0000 -0.723560 -19.6891 + 10 2.0000 -0.683457 -18.5978 + 11 2.0000 -0.664534 -18.0829 + 12 2.0000 -0.573937 -15.6176 + 13 2.0000 -0.551825 -15.0159 + 14 2.0000 -0.509291 -13.8585 + 15 2.0000 -0.471626 -12.8336 + 16 2.0000 -0.449448 -12.2301 + 17 2.0000 -0.411782 -11.2052 + 18 2.0000 -0.397359 -10.8127 + 19 2.0000 -0.388135 -10.5617 + 20 2.0000 -0.370858 -10.0916 + 21 2.0000 -0.353341 -9.6149 + 22 2.0000 -0.349488 -9.5100 + 23 2.0000 -0.332481 -9.0473 + 24 2.0000 -0.318660 -8.6712 + 25 2.0000 -0.294347 -8.0096 + 26 2.0000 -0.282274 -7.6811 + 27 2.0000 -0.277152 -7.5417 + 28 2.0000 -0.232304 -6.3213 + 29 2.0000 -0.215107 -5.8534 + 30 0.0000 -0.033052 -0.8994 + 31 0.0000 -0.009571 -0.2605 + 32 0.0000 -0.000958 -0.0261 + 33 0.0000 0.006519 0.1774 + 34 0.0000 0.013394 0.3645 + 35 0.0000 0.018298 0.4979 + 36 0.0000 0.033056 0.8995 + 37 0.0000 0.035027 0.9531 + 38 0.0000 0.042241 1.1494 + 39 0.0000 0.044620 1.2142 + 40 0.0000 0.060355 1.6424 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.239563 + 1 C : -0.126710 + 2 C : -0.008466 + 3 C : -0.174234 + 4 C : -0.154383 + 5 C : -0.176906 + 6 C : -0.259040 + 7 C : -0.255142 + 8 H : 0.115539 + 9 H : 0.096376 + 10 H : 0.107546 + 11 H : 0.097431 + 12 H : 0.127423 + 13 H : 0.109400 + 14 H : 0.124118 + 15 H : 0.115588 + 16 H : 0.119945 + 17 H : 0.126837 + 18 H : 0.126803 + 19 H : 0.127438 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.255198 s : 3.255198 + pz : 1.011732 p : 2.919692 + px : 0.929069 + py : 0.978892 + dz2 : 0.009167 d : 0.058613 + dxz : 0.021844 + dyz : 0.005216 + dx2y2 : 0.011456 + dxy : 0.010930 + f0 : 0.000416 f : 0.005591 + f+1 : 0.001002 + f-1 : 0.000620 + f+2 : 0.000836 + f-2 : 0.000487 + f+3 : 0.001232 + f-3 : 0.000998 + g0 : 0.000047 g : 0.000470 + g+1 : 0.000059 + g-1 : 0.000035 + g+2 : 0.000066 + g-2 : 0.000025 + g+3 : 0.000061 + g-3 : 0.000040 + g+4 : 0.000075 + g-4 : 0.000063 + + 1 C s : 3.224682 s : 3.224682 + pz : 0.991372 p : 2.810444 + px : 0.875374 + py : 0.943698 + dz2 : 0.022460 d : 0.082590 + dxz : 0.010290 + dyz : 0.009151 + dx2y2 : 0.015492 + dxy : 0.025198 + f0 : 0.000762 f : 0.008415 + f+1 : 0.001894 + f-1 : 0.000633 + f+2 : 0.001128 + f-2 : 0.001064 + f+3 : 0.001372 + f-3 : 0.001562 + g0 : 0.000052 g : 0.000578 + g+1 : 0.000085 + g-1 : 0.000042 + g+2 : 0.000075 + g-2 : 0.000029 + g+3 : 0.000072 + g-3 : 0.000068 + g+4 : 0.000082 + g-4 : 0.000073 + + 2 C s : 3.286613 s : 3.286613 + pz : 0.923150 p : 2.594223 + px : 0.824644 + py : 0.846429 + dz2 : 0.028899 d : 0.118381 + dxz : 0.017444 + dyz : 0.022518 + dx2y2 : 0.027726 + dxy : 0.021794 + f0 : 0.000802 f : 0.008717 + f+1 : 0.001446 + f-1 : 0.000977 + f+2 : 0.001007 + f-2 : 0.001226 + f+3 : 0.001356 + f-3 : 0.001904 + g0 : 0.000038 g : 0.000532 + g+1 : 0.000061 + g-1 : 0.000048 + g+2 : 0.000045 + g-2 : 0.000068 + g+3 : 0.000077 + g-3 : 0.000059 + g+4 : 0.000065 + g-4 : 0.000071 + + 3 C s : 3.277376 s : 3.277376 + pz : 0.968149 p : 2.813697 + px : 0.882181 + py : 0.963368 + dz2 : 0.004835 d : 0.074112 + dxz : 0.019462 + dyz : 0.012447 + dx2y2 : 0.010030 + dxy : 0.027338 + f0 : 0.001121 f : 0.008473 + f+1 : 0.000823 + f-1 : 0.000613 + f+2 : 0.001046 + f-2 : 0.000671 + f+3 : 0.001772 + f-3 : 0.002427 + g0 : 0.000022 g : 0.000575 + g+1 : 0.000066 + g-1 : 0.000025 + g+2 : 0.000044 + g-2 : 0.000023 + g+3 : 0.000078 + g-3 : 0.000032 + g+4 : 0.000156 + g-4 : 0.000130 + + 4 C s : 3.265395 s : 3.265395 + pz : 0.967045 p : 2.798926 + px : 0.862567 + py : 0.969314 + dz2 : 0.007295 d : 0.081290 + dxz : 0.025643 + dyz : 0.006085 + dx2y2 : 0.027845 + dxy : 0.014423 + f0 : 0.000968 f : 0.008192 + f+1 : 0.000873 + f-1 : 0.000760 + f+2 : 0.000769 + f-2 : 0.000706 + f+3 : 0.001887 + f-3 : 0.002229 + g0 : 0.000026 g : 0.000579 + g+1 : 0.000066 + g-1 : 0.000015 + g+2 : 0.000045 + g-2 : 0.000032 + g+3 : 0.000063 + g-3 : 0.000039 + g+4 : 0.000133 + g-4 : 0.000161 + + 5 C s : 3.271734 s : 3.271734 + pz : 1.009592 p : 2.797099 + px : 0.938744 + py : 0.848762 + dz2 : 0.020021 d : 0.100610 + dxz : 0.024331 + dyz : 0.015719 + dx2y2 : 0.024469 + dxy : 0.016069 + f0 : 0.000814 f : 0.007000 + f+1 : 0.000576 + f-1 : 0.000801 + f+2 : 0.000939 + f-2 : 0.000966 + f+3 : 0.001338 + f-3 : 0.001567 + g0 : 0.000053 g : 0.000464 + g+1 : 0.000070 + g-1 : 0.000035 + g+2 : 0.000029 + g-2 : 0.000045 + g+3 : 0.000045 + g-3 : 0.000022 + g+4 : 0.000086 + g-4 : 0.000079 + + 6 C s : 3.303227 s : 3.303227 + pz : 1.035704 p : 2.847921 + px : 0.902935 + py : 0.909282 + dz2 : 0.031468 d : 0.100271 + dxz : 0.013269 + dyz : 0.016091 + dx2y2 : 0.011177 + dxy : 0.028267 + f0 : 0.000883 f : 0.007167 + f+1 : 0.001058 + f-1 : 0.000548 + f+2 : 0.000879 + f-2 : 0.001091 + f+3 : 0.001084 + f-3 : 0.001624 + g0 : 0.000065 g : 0.000454 + g+1 : 0.000051 + g-1 : 0.000053 + g+2 : 0.000039 + g-2 : 0.000016 + g+3 : 0.000049 + g-3 : 0.000030 + g+4 : 0.000087 + g-4 : 0.000065 + + 7 C s : 3.300214 s : 3.300214 + pz : 1.020270 p : 2.840111 + px : 0.823784 + py : 0.996057 + dz2 : 0.035926 d : 0.107050 + dxz : 0.012907 + dyz : 0.010790 + dx2y2 : 0.025491 + dxy : 0.021937 + f0 : 0.000617 f : 0.007316 + f+1 : 0.001443 + f-1 : 0.000783 + f+2 : 0.000904 + f-2 : 0.000973 + f+3 : 0.001233 + f-3 : 0.001363 + g0 : 0.000070 g : 0.000451 + g+1 : 0.000045 + g-1 : 0.000040 + g+2 : 0.000037 + g-2 : 0.000032 + g+3 : 0.000050 + g-3 : 0.000044 + g+4 : 0.000050 + g-4 : 0.000083 + + 8 H s : 0.836740 s : 0.836740 + pz : 0.012948 p : 0.043262 + px : 0.013586 + py : 0.016728 + dz2 : 0.000943 d : 0.004374 + dxz : 0.001197 + dyz : 0.000470 + dx2y2 : 0.000866 + dxy : 0.000897 + f0 : 0.000009 f : 0.000085 + f+1 : 0.000015 + f-1 : 0.000000 + f+2 : 0.000045 + f-2 : 0.000003 + f+3 : 0.000011 + f-3 : 0.000003 + + 9 H s : 0.854048 s : 0.854048 + pz : 0.016475 p : 0.045023 + px : 0.011336 + py : 0.017212 + dz2 : 0.001418 d : 0.004467 + dxz : 0.001215 + dyz : 0.001189 + dx2y2 : 0.000326 + dxy : 0.000319 + f0 : 0.000019 f : 0.000085 + f+1 : 0.000008 + f-1 : 0.000048 + f+2 : 0.000005 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000000 + + 10 H s : 0.845201 s : 0.845201 + pz : 0.017037 p : 0.042300 + px : 0.008932 + py : 0.016331 + dz2 : 0.001610 d : 0.004874 + dxz : 0.001323 + dyz : 0.001273 + dx2y2 : 0.000305 + dxy : 0.000363 + f0 : 0.000021 f : 0.000080 + f+1 : 0.000003 + f-1 : 0.000049 + f+2 : 0.000005 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 11 H s : 0.840733 s : 0.840733 + pz : 0.019582 p : 0.054724 + px : 0.019093 + py : 0.016049 + dz2 : 0.002103 d : 0.007028 + dxz : 0.001966 + dyz : 0.001689 + dx2y2 : 0.000544 + dxy : 0.000727 + f0 : 0.000012 f : 0.000084 + f+1 : 0.000022 + f-1 : 0.000036 + f+2 : 0.000001 + f-2 : 0.000012 + f+3 : 0.000001 + f-3 : -0.000000 + + 12 H s : 0.826040 s : 0.826040 + pz : 0.016537 p : 0.041632 + px : 0.011293 + py : 0.013802 + dz2 : 0.000627 d : 0.004825 + dxz : 0.000697 + dyz : 0.000710 + dx2y2 : 0.001548 + dxy : 0.001243 + f0 : 0.000008 f : 0.000081 + f+1 : 0.000008 + f-1 : 0.000010 + f+2 : -0.000000 + f-2 : 0.000014 + f+3 : 0.000032 + f-3 : 0.000008 + + 13 H s : 0.843036 s : 0.843036 + pz : 0.017574 p : 0.042640 + px : 0.009744 + py : 0.015322 + dz2 : 0.000577 d : 0.004843 + dxz : 0.000265 + dyz : 0.001167 + dx2y2 : 0.001530 + dxy : 0.001306 + f0 : 0.000005 f : 0.000080 + f+1 : 0.000002 + f-1 : 0.000022 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000030 + f-3 : 0.000013 + + 14 H s : 0.828032 s : 0.828032 + pz : 0.009948 p : 0.042207 + px : 0.018355 + py : 0.013904 + dz2 : 0.001384 d : 0.005559 + dxz : 0.001803 + dyz : 0.001513 + dx2y2 : 0.000335 + dxy : 0.000524 + f0 : 0.000026 f : 0.000085 + f+1 : 0.000044 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000001 + + 15 H s : 0.838065 s : 0.838065 + pz : 0.011999 p : 0.040537 + px : 0.014993 + py : 0.013544 + dz2 : 0.001445 d : 0.005723 + dxz : 0.001172 + dyz : 0.000577 + dx2y2 : 0.001053 + dxy : 0.001477 + f0 : 0.000012 f : 0.000086 + f+1 : 0.000014 + f-1 : -0.000000 + f+2 : 0.000039 + f-2 : 0.000004 + f+3 : 0.000012 + f-3 : 0.000005 + + 16 H s : 0.836556 s : 0.836556 + pz : 0.012664 p : 0.037842 + px : 0.012193 + py : 0.012985 + dz2 : 0.001024 d : 0.005571 + dxz : 0.000789 + dyz : 0.000729 + dx2y2 : 0.001802 + dxy : 0.001227 + f0 : 0.000016 f : 0.000086 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : 0.000031 + f+3 : 0.000020 + f-3 : 0.000016 + + 17 H s : 0.823762 s : 0.823762 + pz : 0.013581 p : 0.043859 + px : 0.014193 + py : 0.016085 + dz2 : 0.001491 d : 0.005459 + dxz : 0.001763 + dyz : 0.001726 + dx2y2 : 0.000242 + dxy : 0.000238 + f0 : 0.000054 f : 0.000083 + f+1 : 0.000006 + f-1 : 0.000020 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 18 H s : 0.828127 s : 0.828127 + pz : 0.013887 p : 0.039395 + px : 0.012413 + py : 0.013095 + dz2 : 0.000532 d : 0.005590 + dxz : 0.000304 + dyz : 0.001506 + dx2y2 : 0.001611 + dxy : 0.001637 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000027 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000039 + f-3 : 0.000012 + + 19 H s : 0.824668 s : 0.824668 + pz : 0.013802 p : 0.042385 + px : 0.014733 + py : 0.013850 + dz2 : 0.001693 d : 0.005426 + dxz : 0.001849 + dyz : 0.001406 + dx2y2 : 0.000254 + dxy : 0.000224 + f0 : 0.000054 f : 0.000083 + f+1 : 0.000006 + f-1 : 0.000022 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.226367 + 1 C : 0.070772 + 2 C : -0.074369 + 3 C : 0.096789 + 4 C : 0.091972 + 5 C : 0.091335 + 6 C : 0.115210 + 7 C : 0.120510 + 8 H : -0.098715 + 9 H : -0.096333 + 10 H : -0.068962 + 11 H : -0.039034 + 12 H : -0.071210 + 13 H : -0.076531 + 14 H : -0.048702 + 15 H : -0.050409 + 16 H : -0.052883 + 17 H : -0.046513 + 18 H : -0.046416 + 19 H : -0.042880 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.573258 s : 2.573258 + pz : 0.955101 p : 2.795051 + px : 1.013659 + py : 0.826291 + dz2 : 0.067022 d : 0.365426 + dxz : 0.136640 + dyz : 0.033371 + dx2y2 : 0.075654 + dxy : 0.052739 + f0 : 0.004898 f : 0.037529 + f+1 : 0.007733 + f-1 : 0.003838 + f+2 : 0.005651 + f-2 : 0.004170 + f+3 : 0.006699 + f-3 : 0.004540 + g0 : 0.000169 g : 0.002368 + g+1 : 0.000122 + g-1 : 0.000319 + g+2 : 0.000306 + g-2 : 0.000196 + g+3 : 0.000350 + g-3 : 0.000186 + g+4 : 0.000386 + g-4 : 0.000334 + + 1 C s : 2.561955 s : 2.561955 + pz : 0.932529 p : 2.746873 + px : 1.006873 + py : 0.807471 + dz2 : 0.122451 d : 0.564557 + dxz : 0.158025 + dyz : 0.054767 + dx2y2 : 0.108591 + dxy : 0.120723 + f0 : 0.006194 f : 0.052983 + f+1 : 0.013367 + f-1 : 0.004050 + f+2 : 0.006415 + f-2 : 0.008221 + f+3 : 0.007988 + f-3 : 0.006748 + g0 : 0.000164 g : 0.002859 + g+1 : 0.000290 + g-1 : 0.000342 + g+2 : 0.000345 + g-2 : 0.000197 + g+3 : 0.000345 + g-3 : 0.000336 + g+4 : 0.000418 + g-4 : 0.000422 + + 2 C s : 2.498791 s : 2.498791 + pz : 0.931884 p : 2.770424 + px : 0.917647 + py : 0.920893 + dz2 : 0.137521 d : 0.728494 + dxz : 0.145408 + dyz : 0.127589 + dx2y2 : 0.159319 + dxy : 0.158657 + f0 : 0.007471 f : 0.074325 + f+1 : 0.012044 + f-1 : 0.009405 + f+2 : 0.008954 + f-2 : 0.010287 + f+3 : 0.011774 + f-3 : 0.014389 + g0 : 0.000175 g : 0.002335 + g+1 : 0.000268 + g-1 : 0.000239 + g+2 : 0.000166 + g-2 : 0.000289 + g+3 : 0.000288 + g-3 : 0.000267 + g+4 : 0.000339 + g-4 : 0.000304 + + 3 C s : 2.554229 s : 2.554229 + pz : 0.793304 p : 2.751123 + px : 1.027085 + py : 0.930734 + dz2 : 0.041178 d : 0.542203 + dxz : 0.085099 + dyz : 0.061015 + dx2y2 : 0.141934 + dxy : 0.212976 + f0 : 0.003596 f : 0.052771 + f+1 : 0.004480 + f-1 : 0.003563 + f+2 : 0.008097 + f-2 : 0.004030 + f+3 : 0.012644 + f-3 : 0.016362 + g0 : 0.000128 g : 0.002885 + g+1 : 0.000489 + g-1 : 0.000237 + g+2 : 0.000302 + g-2 : 0.000325 + g+3 : 0.000224 + g-3 : 0.000111 + g+4 : 0.000668 + g-4 : 0.000399 + + 4 C s : 2.557741 s : 2.557741 + pz : 0.783683 p : 2.748620 + px : 1.012972 + py : 0.951966 + dz2 : 0.047512 d : 0.545863 + dxz : 0.109730 + dyz : 0.029800 + dx2y2 : 0.181024 + dxy : 0.177797 + f0 : 0.002907 f : 0.052919 + f+1 : 0.005195 + f-1 : 0.004056 + f+2 : 0.005615 + f-2 : 0.005816 + f+3 : 0.013633 + f-3 : 0.015698 + g0 : 0.000168 g : 0.002884 + g+1 : 0.000474 + g-1 : 0.000156 + g+2 : 0.000368 + g-2 : 0.000396 + g+3 : 0.000143 + g-3 : 0.000120 + g+4 : 0.000369 + g-4 : 0.000690 + + 5 C s : 2.495864 s : 2.495864 + pz : 0.945691 p : 2.767068 + px : 0.923305 + py : 0.898072 + dz2 : 0.094242 d : 0.583396 + dxz : 0.125382 + dyz : 0.088937 + dx2y2 : 0.140677 + dxy : 0.134157 + f0 : 0.007319 f : 0.060501 + f+1 : 0.006989 + f-1 : 0.006582 + f+2 : 0.009326 + f-2 : 0.007687 + f+3 : 0.010549 + f-3 : 0.012048 + g0 : 0.000106 g : 0.001836 + g+1 : 0.000189 + g-1 : 0.000199 + g+2 : 0.000163 + g-2 : 0.000181 + g+3 : 0.000248 + g-3 : 0.000138 + g+4 : 0.000319 + g-4 : 0.000293 + + 6 C s : 2.493539 s : 2.493539 + pz : 0.938758 p : 2.748511 + px : 0.904113 + py : 0.905639 + dz2 : 0.137406 d : 0.581514 + dxz : 0.089310 + dyz : 0.086870 + dx2y2 : 0.108883 + dxy : 0.159045 + f0 : 0.009406 f : 0.059468 + f+1 : 0.006992 + f-1 : 0.005431 + f+2 : 0.007359 + f-2 : 0.009606 + f+3 : 0.009068 + f-3 : 0.011606 + g0 : 0.000178 g : 0.001758 + g+1 : 0.000115 + g-1 : 0.000249 + g+2 : 0.000221 + g-2 : 0.000050 + g+3 : 0.000229 + g-3 : 0.000182 + g+4 : 0.000362 + g-4 : 0.000173 + + 7 C s : 2.491140 s : 2.491140 + pz : 0.924470 p : 2.745850 + px : 0.891008 + py : 0.930372 + dz2 : 0.160865 d : 0.581394 + dxz : 0.105778 + dyz : 0.048305 + dx2y2 : 0.137860 + dxy : 0.128587 + f0 : 0.007263 f : 0.059343 + f+1 : 0.010023 + f-1 : 0.007464 + f+2 : 0.007222 + f-2 : 0.007848 + f+3 : 0.009863 + f-3 : 0.009660 + g0 : 0.000290 g : 0.001762 + g+1 : 0.000095 + g-1 : 0.000102 + g+2 : 0.000205 + g-2 : 0.000189 + g+3 : 0.000174 + g-3 : 0.000228 + g+4 : 0.000101 + g-4 : 0.000380 + + 8 H s : 0.793583 s : 0.793583 + pz : 0.084786 p : 0.241923 + px : 0.090687 + py : 0.066451 + dz2 : 0.014585 d : 0.061580 + dxz : 0.015916 + dyz : 0.007224 + dx2y2 : 0.011545 + dxy : 0.012309 + f0 : 0.000167 f : 0.001628 + f+1 : 0.000454 + f-1 : 0.000031 + f+2 : 0.000296 + f-2 : 0.000307 + f+3 : 0.000160 + f-3 : 0.000213 + + 9 H s : 0.789915 s : 0.789915 + pz : 0.112362 p : 0.242902 + px : 0.055953 + py : 0.074586 + dz2 : 0.019220 d : 0.061898 + dxz : 0.018259 + dyz : 0.016406 + dx2y2 : 0.003829 + dxy : 0.004184 + f0 : 0.000447 f : 0.001619 + f+1 : 0.000360 + f-1 : 0.000347 + f+2 : 0.000208 + f-2 : 0.000214 + f+3 : 0.000024 + f-3 : 0.000018 + + 10 H s : 0.771181 s : 0.771181 + pz : 0.111486 p : 0.232887 + px : 0.051488 + py : 0.069913 + dz2 : 0.020392 d : 0.063230 + dxz : 0.018225 + dyz : 0.016812 + dx2y2 : 0.003709 + dxy : 0.004090 + f0 : 0.000472 f : 0.001664 + f+1 : 0.000369 + f-1 : 0.000378 + f+2 : 0.000195 + f-2 : 0.000212 + f+3 : 0.000021 + f-3 : 0.000017 + + 11 H s : 0.736278 s : 0.736278 + pz : 0.106798 p : 0.233496 + px : 0.059381 + py : 0.067316 + dz2 : 0.021301 d : 0.067531 + dxz : 0.018838 + dyz : 0.016934 + dx2y2 : 0.004785 + dxy : 0.005673 + f0 : 0.000457 f : 0.001729 + f+1 : 0.000384 + f-1 : 0.000358 + f+2 : 0.000236 + f-2 : 0.000237 + f+3 : 0.000041 + f-3 : 0.000016 + + 12 H s : 0.771079 s : 0.771079 + pz : 0.067146 p : 0.234842 + px : 0.078718 + py : 0.088978 + dz2 : 0.006685 d : 0.063594 + dxz : 0.009450 + dyz : 0.010274 + dx2y2 : 0.020614 + dxy : 0.016571 + f0 : 0.000158 f : 0.001695 + f+1 : 0.000136 + f-1 : 0.000159 + f+2 : 0.000077 + f-2 : 0.000327 + f+3 : 0.000391 + f-3 : 0.000448 + + 13 H s : 0.777636 s : 0.777636 + pz : 0.065500 p : 0.234191 + px : 0.057391 + py : 0.111301 + dz2 : 0.005974 d : 0.063021 + dxz : 0.002967 + dyz : 0.016331 + dx2y2 : 0.018133 + dxy : 0.019616 + f0 : 0.000177 f : 0.001683 + f+1 : 0.000051 + f-1 : 0.000207 + f+2 : 0.000200 + f-2 : 0.000170 + f+3 : 0.000394 + f-3 : 0.000484 + + 14 H s : 0.746101 s : 0.746101 + pz : 0.110370 p : 0.235804 + px : 0.068145 + py : 0.057289 + dz2 : 0.020439 d : 0.065134 + dxz : 0.020422 + dyz : 0.017262 + dx2y2 : 0.002804 + dxy : 0.004207 + f0 : 0.000496 f : 0.001663 + f+1 : 0.000447 + f-1 : 0.000319 + f+2 : 0.000157 + f-2 : 0.000213 + f+3 : 0.000016 + f-3 : 0.000015 + + 15 H s : 0.749913 s : 0.749913 + pz : 0.083652 p : 0.233384 + px : 0.092926 + py : 0.056805 + dz2 : 0.017563 d : 0.065425 + dxz : 0.015050 + dyz : 0.007002 + dx2y2 : 0.011444 + dxy : 0.014366 + f0 : 0.000226 f : 0.001686 + f+1 : 0.000444 + f-1 : 0.000020 + f+2 : 0.000286 + f-2 : 0.000304 + f+3 : 0.000177 + f-3 : 0.000229 + + 16 H s : 0.755361 s : 0.755361 + pz : 0.070142 p : 0.230780 + px : 0.079390 + py : 0.081249 + dz2 : 0.011698 d : 0.065049 + dxz : 0.010311 + dyz : 0.009945 + dx2y2 : 0.019004 + dxy : 0.014092 + f0 : 0.000108 f : 0.001692 + f+1 : 0.000245 + f-1 : 0.000231 + f+2 : 0.000144 + f-2 : 0.000278 + f+3 : 0.000308 + f-3 : 0.000379 + + 17 H s : 0.746947 s : 0.746947 + pz : 0.114982 p : 0.232379 + px : 0.058224 + py : 0.059174 + dz2 : 0.020654 d : 0.065498 + dxz : 0.021346 + dyz : 0.020495 + dx2y2 : 0.001566 + dxy : 0.001437 + f0 : 0.000507 f : 0.001689 + f+1 : 0.000518 + f-1 : 0.000486 + f+2 : 0.000087 + f-2 : 0.000083 + f+3 : 0.000004 + f-3 : 0.000002 + + 18 H s : 0.750509 s : 0.750509 + pz : 0.061097 p : 0.228982 + px : 0.061680 + py : 0.106205 + dz2 : 0.005785 d : 0.065227 + dxz : 0.002860 + dyz : 0.019303 + dx2y2 : 0.018272 + dxy : 0.019007 + f0 : 0.000208 f : 0.001697 + f+1 : 0.000058 + f-1 : 0.000207 + f+2 : 0.000204 + f-2 : 0.000150 + f+3 : 0.000383 + f-3 : 0.000487 + + 19 H s : 0.743234 s : 0.743234 + pz : 0.113651 p : 0.232203 + px : 0.055846 + py : 0.062706 + dz2 : 0.021860 d : 0.065752 + dxz : 0.021031 + dyz : 0.019399 + dx2y2 : 0.001829 + dxy : 0.001633 + f0 : 0.000562 f : 0.001690 + f+1 : 0.000525 + f-1 : 0.000424 + f+2 : 0.000093 + f-2 : 0.000081 + f+3 : 0.000004 + f-3 : 0.000002 + + + + ***************************** + * 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 6.2396 6.0000 -0.2396 3.8541 3.8541 0.0000 + 1 C 6.1267 6.0000 -0.1267 3.7791 3.7791 -0.0000 + 2 C 6.0085 6.0000 -0.0085 3.6987 3.6987 0.0000 + 3 C 6.1742 6.0000 -0.1742 3.7612 3.7612 0.0000 + 4 C 6.1544 6.0000 -0.1544 3.7961 3.7961 0.0000 + 5 C 6.1769 6.0000 -0.1769 3.7716 3.7716 -0.0000 + 6 C 6.2590 6.0000 -0.2590 3.7605 3.7605 0.0000 + 7 C 6.2551 6.0000 -0.2551 3.7137 3.7137 0.0000 + 8 H 0.8845 1.0000 0.1155 1.0223 1.0223 0.0000 + 9 H 0.9036 1.0000 0.0964 1.0456 1.0456 0.0000 + 10 H 0.8925 1.0000 0.1075 1.0247 1.0247 -0.0000 + 11 H 0.9026 1.0000 0.0974 1.0294 1.0294 0.0000 + 12 H 0.8726 1.0000 0.1274 1.0133 1.0133 0.0000 + 13 H 0.8906 1.0000 0.1094 1.0173 1.0173 0.0000 + 14 H 0.8759 1.0000 0.1241 0.9973 0.9973 -0.0000 + 15 H 0.8844 1.0000 0.1156 0.9988 0.9988 -0.0000 + 16 H 0.8801 1.0000 0.1199 0.9950 0.9950 0.0000 + 17 H 0.8732 1.0000 0.1268 1.0227 1.0227 0.0000 + 18 H 0.8732 1.0000 0.1268 1.0041 1.0041 0.0000 + 19 H 0.8726 1.0000 0.1274 1.0220 1.0220 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7936 B( 0-C , 8-H ) : 1.0031 B( 0-C , 9-H ) : 1.0138 +B( 1-C , 2-C ) : 0.9817 B( 1-C , 10-H ) : 1.0028 B( 2-C , 3-C ) : 0.9221 +B( 2-C , 7-C ) : 0.8144 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.7666 +B( 3-C , 12-H ) : 1.0149 B( 4-C , 5-C ) : 0.9608 B( 4-C , 13-H ) : 1.0122 +B( 5-C , 6-C ) : 0.8744 B( 5-C , 14-H ) : 0.9645 B( 5-C , 15-H ) : 0.9787 +B( 6-C , 7-C ) : 0.8815 B( 6-C , 16-H ) : 0.9886 B( 6-C , 17-H ) : 0.9931 +B( 7-C , 18-H ) : 0.9935 B( 7-C , 19-H ) : 0.9780 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 38 sec + +Total time .... 38.152 sec +Sum of individual times .... 36.156 sec ( 94.8%) + +SCF preparation .... 0.582 sec ( 1.5%) +Fock matrix formation .... 31.157 sec ( 81.7%) + Startup .... 0.083 sec ( 0.3% of F) + Split-RI-J .... 19.900 sec ( 63.9% of F) + XC integration .... 12.860 sec ( 41.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.931 sec ( 7.2% of XC) + Density eval. .... 4.385 sec ( 34.1% of XC) + XC-Functional eval. .... 0.081 sec ( 0.6% of XC) + XC-Potential eval. .... 6.480 sec ( 50.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.310 sec ( 0.8%) +Total Energy calculation .... 0.118 sec ( 0.3%) +Population analysis .... 0.169 sec ( 0.4%) +Orbital Transformation .... 0.523 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.083 sec ( 5.5%) +SOSCF solution .... 1.213 sec ( 3.2%) +Finished LeanSCF after 38.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 110.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 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 ... ( 0.1039, 0.1724, -0.0318) +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 ( 11.7 sec) + DFT XC-terms ... done ( 19.8 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 ( 0.5 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 4.0 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 36.8 sec) + + +Property integrals calculated in 36.9 sec + +Maximum memory used throughout the entire PROPINT-calculation: 227.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.224980847838 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.103938 0.172430 -0.031794 +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 = 1.4649e-01 ( 1.0 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.4952e-03 ( 1.0 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.1581e-05 ( 1.1 sec 3/ 3 done) + +CP-SCF equations solved in 3.1 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 134.5 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 ... 0.103938 0.172430 -0.031794 + +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 : -312.2249808478380828 Eh +Basis : AO + X Y Z +Electronic contribution: 0.882701500 1.760543298 -0.349775238 +Nuclear contribution : -1.126577461 -1.868939803 0.344609350 + ----------------------------------------- +Total Dipole Moment : -0.243875961 -0.108396505 -0.005165888 + ----------------------------------------- +Magnitude (a.u.) : 0.266930652 +Magnitude (Debye) : 0.678483798 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146737 0.044865 0.037025 +Rotational constants in MHz : 4399.054275 1345.032531 1109.973020 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.227843 -0.139019 -0.003640 +x,y,z [Debye]: 0.579131 -0.353358 -0.009253 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.6 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.716 -8.392 -1.462 + -9.105 236.740 8.780 + -1.185 8.715 252.094 + +Paramagnetic contribution to the shielding tensor (ppm): + -201.855 6.749 -42.381 + 5.498 -110.134 -63.442 + -43.486 -63.851 -260.283 + +Total shielding tensor (ppm): + 67.861 -1.642 -43.843 + -3.607 126.606 -54.662 + -44.670 -55.136 -8.189 + + + Diagonalized sT*s matrix: + + sDSO 254.846 272.371 231.333 iso= 252.850 + sPSO -298.840 -190.411 -83.020 iso= -190.757 + --------------- --------------- --------------- + Total -43.993 81.959 148.312 iso= 62.093 + + Orientation: + X 0.3407003 0.9246257 0.1702665 + Y 0.2955513 -0.2772515 0.9142106 + Z 0.8925093 -0.2611494 -0.3677339 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 272.679 -6.142 5.117 + -7.431 246.050 5.285 + 2.440 5.595 255.968 + +Paramagnetic contribution to the shielding tensor (ppm): + -233.094 13.835 -40.747 + 17.863 -142.310 -79.456 + -25.626 -82.156 -317.756 + +Total shielding tensor (ppm): + 39.585 7.693 -35.630 + 10.432 103.740 -74.171 + -23.187 -76.561 -61.788 + + + Diagonalized sT*s matrix: + + sDSO 274.323 258.555 241.819 iso= 258.233 + sPSO -235.945 -352.140 -105.076 iso= -231.053 + --------------- --------------- --------------- + Total 38.379 -93.584 136.743 iso= 27.179 + + Orientation: + X 0.9791921 0.0688761 -0.1908899 + Y -0.2027454 0.3727427 -0.9055149 + Z 0.0087845 0.9253751 0.3789510 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.970 0.430 4.917 + 2.825 249.451 -8.220 + 10.711 -11.823 232.611 + +Paramagnetic contribution to the shielding tensor (ppm): + -122.785 0.327 8.424 + 3.854 -127.911 11.668 + 0.057 16.353 -91.769 + +Total shielding tensor (ppm): + 126.185 0.756 13.341 + 6.679 121.540 3.448 + 10.767 4.529 140.841 + + + Diagonalized sT*s matrix: + + sDSO 238.695 251.684 240.652 iso= 243.677 + sPSO -120.116 -130.353 -91.995 iso= -114.155 + --------------- --------------- --------------- + Total 118.579 121.331 148.657 iso= 129.522 + + Orientation: + X 0.7721273 0.4085055 0.4867676 + Y -0.5493773 0.8140960 0.1882347 + Z -0.3193806 -0.4127602 0.8530094 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.714 -5.855 -1.903 + -6.285 266.226 -8.839 + -2.348 -12.686 231.903 + +Paramagnetic contribution to the shielding tensor (ppm): + -228.383 -26.445 19.870 + -31.993 -311.599 52.601 + 20.438 59.234 -104.096 + +Total shielding tensor (ppm): + 40.331 -32.300 17.967 + -38.278 -45.374 43.762 + 18.090 46.548 127.807 + + + Diagonalized sT*s matrix: + + sDSO 273.421 264.855 228.567 iso= 255.614 + sPSO -223.504 -331.699 -88.876 iso= -214.693 + --------------- --------------- --------------- + Total 49.917 -66.845 139.691 iso= 40.921 + + Orientation: + X 0.8753631 0.4729309 0.1003779 + Y -0.4826605 0.8428817 0.2378850 + Z 0.0278965 -0.2566842 0.9660926 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.249 2.193 -3.268 + -0.779 262.417 -8.915 + -2.693 -7.072 225.005 + +Paramagnetic contribution to the shielding tensor (ppm): + -220.407 -3.709 9.651 + 3.366 -320.630 49.089 + 9.977 47.532 -84.055 + +Total shielding tensor (ppm): + 48.842 -1.516 6.383 + 2.586 -58.213 40.173 + 7.284 40.460 140.950 + + + Diagonalized sT*s matrix: + + sDSO 269.615 263.846 223.209 iso= 252.223 + sPSO -222.549 -328.595 -73.947 iso= -208.364 + --------------- --------------- --------------- + Total 47.067 -64.750 149.262 iso= 43.860 + + Orientation: + X 0.9923499 -0.1003856 0.0718633 + Y 0.0851233 0.9779598 0.1906532 + Z -0.0894183 -0.1830774 0.9790235 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.547 1.577 -0.731 + -2.098 246.167 -2.272 + -0.966 -0.733 228.569 + +Paramagnetic contribution to the shielding tensor (ppm): + -109.423 5.116 3.475 + 4.022 -91.818 2.926 + 2.445 1.477 -75.010 + +Total shielding tensor (ppm): + 138.124 6.693 2.744 + 1.924 154.349 0.654 + 1.479 0.744 153.560 + + + Diagonalized sT*s matrix: + + sDSO 247.466 233.750 241.068 iso= 240.761 + sPSO -110.626 -80.594 -85.030 iso= -92.083 + --------------- --------------- --------------- + Total 136.840 153.156 156.038 iso= 148.678 + + Orientation: + X 0.9680323 -0.0094368 -0.2506479 + Y -0.2253165 -0.4717880 -0.8524368 + Z -0.1102084 0.8816615 -0.4588323 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.965 0.213 4.423 + 3.303 248.804 0.646 + 6.363 1.278 234.779 + +Paramagnetic contribution to the shielding tensor (ppm): + -94.880 -3.164 0.140 + -6.927 -98.779 1.773 + -7.977 -4.152 -82.631 + +Total shielding tensor (ppm): + 154.085 -2.951 4.563 + -3.624 150.025 2.419 + -1.614 -2.875 152.149 + + + Diagonalized sT*s matrix: + + sDSO 249.277 234.487 248.785 iso= 244.183 + sPSO -101.156 -82.733 -92.400 iso= -92.096 + --------------- --------------- --------------- + Total 148.121 151.754 156.384 iso= 152.086 + + Orientation: + X 0.5021702 -0.2217207 0.8358618 + Y 0.8559979 0.2647623 -0.4440367 + Z -0.1228526 0.9384779 0.3227482 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.716 3.509 3.089 + 5.158 251.727 -7.898 + 2.717 -6.070 241.228 + +Paramagnetic contribution to the shielding tensor (ppm): + -99.011 -0.709 0.669 + 3.087 -115.218 6.492 + -5.784 11.006 -99.840 + +Total shielding tensor (ppm): + 154.705 2.800 3.758 + 8.245 136.509 -1.406 + -3.067 4.935 141.388 + + + Diagonalized sT*s matrix: + + sDSO 252.778 238.051 255.843 iso= 248.890 + sPSO -118.191 -96.327 -99.551 iso= -104.689 + --------------- --------------- --------------- + Total 134.587 141.724 156.291 iso= 144.201 + + Orientation: + X -0.2413702 -0.1201446 -0.9629671 + Y 0.9397703 0.2185334 -0.2628212 + Z -0.2420171 0.9684051 -0.0601609 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.023 -1.760 8.150 + -1.942 15.294 4.832 + 8.084 5.408 28.591 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.299 1.120 -7.793 + 0.586 9.683 -5.381 + -9.240 -5.661 -4.884 + +Total shielding tensor (ppm): + 29.724 -0.639 0.357 + -1.356 24.977 -0.549 + -1.156 -0.253 23.707 + + + Diagonalized sT*s matrix: + + sDSO 31.774 12.739 37.394 iso= 27.303 + sPSO -8.258 12.213 -7.455 iso= -1.166 + --------------- --------------- --------------- + Total 23.517 24.952 29.940 iso= 26.136 + + Orientation: + X 0.0982727 0.1625840 -0.9817886 + Y 0.3368532 0.9228920 0.1865482 + Z 0.9364146 -0.3490513 0.0359282 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.475 -3.777 -3.602 + -3.234 24.485 7.133 + -2.895 6.397 36.498 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.281 2.152 0.793 + 2.433 0.909 -7.327 + 2.108 -6.959 -12.897 + +Total shielding tensor (ppm): + 29.194 -1.625 -2.809 + -0.801 25.394 -0.193 + -0.787 -0.563 23.600 + + + Diagonalized sT*s matrix: + + sDSO 35.714 21.119 34.625 iso= 30.486 + sPSO -12.849 4.237 -4.657 iso= -4.423 + --------------- --------------- --------------- + Total 22.866 25.355 29.967 iso= 26.063 + + Orientation: + X 0.3314032 0.1363865 -0.9335795 + Y 0.2789078 0.9311122 0.2350331 + Z 0.9013226 -0.3382733 0.2705343 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.051 -2.348 1.550 + -1.924 28.855 5.662 + -1.303 7.387 38.961 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.348 2.269 -1.173 + 2.441 -4.274 -6.113 + 3.258 -8.347 -15.645 + +Total shielding tensor (ppm): + 28.703 -0.079 0.377 + 0.517 24.580 -0.451 + 1.955 -0.959 23.317 + + + Diagonalized sT*s matrix: + + sDSO 41.955 25.524 30.389 iso= 32.622 + sPSO -19.177 -0.645 -1.445 iso= -7.089 + --------------- --------------- --------------- + Total 22.777 24.879 28.944 iso= 25.533 + + Orientation: + X -0.1762200 0.0610588 -0.9824552 + Y 0.3734111 0.9276191 -0.0093268 + Z 0.9107747 -0.3685033 -0.1862651 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.477 -2.319 -2.492 + -0.097 35.338 1.929 + 0.290 -0.430 36.422 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.141 1.555 0.968 + -1.649 -8.929 -1.004 + -3.194 2.450 -7.250 + +Total shielding tensor (ppm): + 29.336 -0.764 -1.524 + -1.746 26.408 0.925 + -2.904 2.019 29.172 + + + Diagonalized sT*s matrix: + + sDSO 34.697 31.645 34.895 iso= 33.746 + sPSO -8.962 -4.583 -2.776 iso= -5.440 + --------------- --------------- --------------- + Total 25.735 27.063 32.119 iso= 28.305 + + Orientation: + X 0.1296767 -0.7179392 -0.6839206 + Y 0.9369749 -0.1369628 0.3214332 + Z -0.3244412 -0.6824988 0.6549301 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.675 5.407 -2.010 + 9.492 39.419 -5.705 + -4.118 -7.345 21.528 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.830 -6.440 1.877 + -11.527 -13.852 4.972 + 4.643 6.414 2.697 + +Total shielding tensor (ppm): + 26.845 -1.033 -0.133 + -2.035 25.567 -0.733 + 0.524 -0.931 24.225 + + + Diagonalized sT*s matrix: + + sDSO 22.373 43.827 29.422 iso= 31.874 + sPSO 1.345 -18.883 -1.448 iso= -6.328 + --------------- --------------- --------------- + Total 23.718 24.944 27.974 iso= 25.546 + + Orientation: + X 0.2160943 0.5446820 -0.8103239 + Y 0.5448362 0.6214309 0.5630073 + Z 0.8102202 -0.5631564 -0.1624748 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.359 -4.189 0.584 + -8.369 42.845 -5.097 + 0.398 -4.685 17.039 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.230 4.027 -0.749 + 8.475 -17.672 4.672 + -0.545 4.289 6.429 + +Total shielding tensor (ppm): + 27.130 -0.162 -0.165 + 0.106 25.173 -0.426 + -0.146 -0.396 23.468 + + + Diagonalized sT*s matrix: + + sDSO 16.140 43.705 29.398 iso= 29.748 + sPSO 7.227 -18.438 -2.262 iso= -4.491 + --------------- --------------- --------------- + Total 23.367 25.267 27.136 iso= 25.257 + + Orientation: + X 0.0427104 -0.0012214 -0.9990867 + Y 0.2223967 0.9749208 0.0083155 + Z 0.9740203 -0.2225488 0.0419109 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.606 -0.055 -7.133 + -2.258 24.191 0.162 + -5.262 2.789 31.373 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.086 -1.090 3.140 + 1.442 2.970 1.265 + 0.756 -1.796 -1.045 + +Total shielding tensor (ppm): + 29.520 -1.145 -3.993 + -0.816 27.161 1.427 + -4.506 0.993 30.328 + + + Diagonalized sT*s matrix: + + sDSO 24.223 23.983 36.964 iso= 28.390 + sPSO 1.426 2.856 -2.442 iso= 0.613 + --------------- --------------- --------------- + Total 25.649 26.839 34.521 iso= 29.003 + + Orientation: + X -0.7257296 0.1967490 -0.6592468 + Y 0.0775313 0.9755202 0.2057892 + Z -0.6835974 -0.0982351 0.7232181 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.956 -0.107 7.752 + -4.119 21.124 -2.191 + 5.643 -2.626 25.783 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.649 -1.997 -4.231 + 2.410 6.669 1.335 + -1.237 1.522 1.350 + +Total shielding tensor (ppm): + 32.307 -2.103 3.521 + -1.709 27.793 -0.856 + 4.405 -1.103 27.134 + + + Diagonalized sT*s matrix: + + sDSO 22.748 20.971 40.144 iso= 27.954 + sPSO 2.239 6.193 -5.062 iso= 1.123 + --------------- --------------- --------------- + Total 24.987 27.164 35.082 iso= 29.078 + + Orientation: + X -0.4737067 0.2421115 0.8467490 + Y -0.0205965 0.9581604 -0.2854900 + Z 0.8804418 0.1526786 0.4489004 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.012 8.868 -4.118 + 12.272 31.923 -3.454 + -1.662 -2.212 25.147 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.305 -5.046 3.166 + -8.643 -0.619 1.817 + 0.607 0.264 0.300 + +Total shielding tensor (ppm): + 31.318 3.822 -0.953 + 3.629 31.305 -1.637 + -1.055 -1.947 25.447 + + + Diagonalized sT*s matrix: + + sDSO 24.161 20.973 42.949 iso= 29.361 + sPSO 0.781 6.725 -7.519 iso= -0.004 + --------------- --------------- --------------- + Total 24.942 27.698 35.430 iso= 29.357 + + Orientation: + X -0.0114758 -0.7300215 -0.6833278 + Y 0.2740751 0.6549054 -0.7042597 + Z 0.9616398 -0.1953651 0.1925652 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.726 2.209 1.299 + 2.639 28.704 4.404 + 1.685 0.849 36.654 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.260 -2.143 0.786 + -3.019 -0.715 -0.973 + -0.020 2.898 -4.032 + +Total shielding tensor (ppm): + 27.986 0.066 2.084 + -0.380 27.989 3.431 + 1.665 3.748 32.622 + + + Diagonalized sT*s matrix: + + sDSO 29.082 24.380 37.621 iso= 30.361 + sPSO -3.541 3.737 -2.683 iso= -0.829 + --------------- --------------- --------------- + Total 25.541 28.118 34.938 iso= 29.532 + + Orientation: + X 0.4276826 0.8768503 0.2195934 + Y 0.7552203 -0.4801126 0.4462445 + Z -0.4967192 0.0250096 0.8675509 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.701 -3.998 -0.455 + -3.766 44.446 -2.093 + 1.427 -2.767 25.968 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.634 1.877 0.868 + 2.506 -10.854 1.126 + -0.959 1.766 -0.683 + +Total shielding tensor (ppm): + 29.335 -2.122 0.413 + -1.261 33.593 -0.967 + 0.468 -1.001 25.285 + + + Diagonalized sT*s matrix: + + sDSO 25.656 25.293 45.166 iso= 32.038 + sPSO -0.501 3.454 -10.856 iso= -2.634 + --------------- --------------- --------------- + Total 25.155 28.748 34.310 iso= 29.404 + + Orientation: + X -0.0616045 -0.9445308 0.3225934 + Y 0.1032944 -0.3275051 -0.9391862 + Z 0.9927412 -0.0245360 0.1177406 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.466 0.797 -0.652 + -0.014 31.965 -2.588 + -2.008 1.452 38.971 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.851 -0.454 1.345 + 0.717 -5.773 1.691 + 2.040 -2.348 -5.032 + +Total shielding tensor (ppm): + 29.317 0.343 0.692 + 0.703 26.193 -0.897 + 0.033 -0.896 33.939 + + + Diagonalized sT*s matrix: + + sDSO 31.708 26.885 38.809 iso= 32.467 + sPSO -5.712 2.507 -4.749 iso= -2.651 + --------------- --------------- --------------- + Total 25.996 29.393 34.060 iso= 29.816 + + Orientation: + X -0.1644201 0.9846636 0.0583400 + Y 0.9793916 0.1700008 -0.1090497 + Z 0.1172951 -0.0392078 0.9923228 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 62.093 129.329 + 1 C 27.179 164.345 + 2 C 129.522 28.702 + 3 C 40.921 148.155 + 4 C 43.860 158.103 + 5 C 148.678 11.040 + 6 C 152.086 6.447 + 7 C 144.201 18.136 + 8 H 26.136 5.705 + 9 H 26.063 5.857 + 10 H 25.533 5.116 + 11 H 28.305 5.720 + 12 H 25.546 3.643 + 13 H 25.257 2.819 + 14 H 29.003 8.277 + 15 H 29.078 9.006 + 16 H 29.357 9.110 + 17 H 29.532 8.109 + 18 H 29.404 7.359 + 19 H 29.816 6.366 + + +NMR shielding tensor and spin rotation calculation done in 1.7 sec + +Maximum memory used throughout the entire PROP-calculation: 102.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 87.700 sec (= 1.462 min) +Startup calculation ... 3.118 sec (= 0.052 min) 3.6 % +SCF iterations ... 40.170 sec (= 0.670 min) 45.8 % +Property integrals ... 37.734 sec (= 0.629 min) 43.0 % +SCF Response ... 4.166 sec (= 0.069 min) 4.7 % +Property calculations ... 2.513 sec (= 0.042 min) 2.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 28 seconds 415 msec diff --git a/Butadien/p_{0,6}/orca_opt.out b/Butadien/p_{0,6}/orca_opt.out new file mode 100644 index 0000000..afb66ed --- /dev/null +++ b/Butadien/p_{0,6}/orca_opt.out @@ -0,0 +1,7464 @@ + + ***************** + * 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 11:52:34 2026 + * Host name: algochem-pc1 + * Process ID: 28930 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} + *********************************** + + + +*************************************** +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) 1.3259 0.790660 + 2. B(C 2,C 1) 1.4858 0.439474 + 3. B(C 3,C 2) 1.4756 0.456147 + 4. B(C 4,C 3) 1.3307 0.776830 + 5. B(C 5,C 4) 1.4743 0.458477 + 6. B(C 6,C 5) 1.5350 0.366747 + 7. B(C 7,C 2) 1.5130 0.397668 + 8. B(C 7,C 6) 1.5145 0.395524 + 9. B(H 8,C 0) 1.0777 0.376694 + 10. B(H 9,C 0) 1.0782 0.376030 + 11. B(H 10,C 1) 1.1039 0.342131 + 12. B(H 11,C 2) 1.1178 0.325150 + 13. B(H 12,C 3) 1.1058 0.339770 + 14. B(H 13,C 4) 1.1025 0.343958 + 15. B(H 14,C 5) 1.1298 0.311111 + 16. B(H 15,C 5) 1.0957 0.352693 + 17. B(H 16,C 6) 1.1070 0.338260 + 18. B(H 17,C 6) 1.1149 0.328680 + 19. B(H 18,C 7) 1.1010 0.345851 + 20. B(H 19,C 7) 1.1215 0.320716 + 21. A(C 1,C 0,H 8) 119.0630 0.370698 + 22. A(H 8,C 0,H 9) 123.2379 0.294916 + 23. A(C 1,C 0,H 9) 117.6992 0.370585 + 24. A(C 0,C 1,H 10) 120.8403 0.364628 + 25. A(C 0,C 1,C 2) 123.7815 0.426268 + 26. A(C 2,C 1,H 10) 115.3781 0.330321 + 27. A(C 3,C 2,C 7) 109.7983 0.380126 + 28. A(C 1,C 2,C 3) 111.2534 0.386788 + 29. A(C 7,C 2,H 11) 105.4476 0.322219 + 30. A(C 1,C 2,C 7) 107.0263 0.377682 + 31. A(C 1,C 2,H 11) 110.0879 0.327556 + 32. A(C 3,C 2,H 11) 112.9042 0.329575 + 33. A(C 2,C 3,C 4) 124.2042 0.427767 + 34. A(C 4,C 3,H 12) 119.8113 0.363099 + 35. A(C 2,C 3,H 12) 115.9844 0.331982 + 36. A(C 5,C 4,H 13) 122.7017 0.332938 + 37. A(C 3,C 4,H 13) 115.3716 0.363860 + 38. A(C 3,C 4,C 5) 121.9268 0.428158 + 39. A(H 14,C 5,H 15) 111.7111 0.283352 + 40. A(C 6,C 5,H 15) 111.9792 0.322239 + 41. A(C 4,C 5,H 15) 112.9614 0.334326 + 42. A(C 6,C 5,H 14) 103.9034 0.315709 + 43. A(C 4,C 5,H 14) 108.5327 0.327459 + 44. A(C 4,C 5,C 6) 107.2516 0.375170 + 45. A(C 7,C 6,H 17) 108.3179 0.322504 + 46. A(C 5,C 6,H 17) 109.6766 0.318546 + 47. A(C 7,C 6,H 16) 111.0604 0.324027 + 48. A(C 5,C 6,H 16) 110.5381 0.320043 + 49. A(C 5,C 6,C 7) 103.6828 0.365762 + 50. A(H 16,C 6,H 17) 113.1253 0.283931 + 51. A(H 18,C 7,H 19) 110.3271 0.283828 + 52. A(C 2,C 7,C 6) 107.2233 0.370879 + 53. A(C 6,C 7,H 19) 108.5539 0.321211 + 54. A(C 2,C 7,H 19) 105.7374 0.321496 + 55. A(C 6,C 7,H 18) 112.4512 0.325211 + 56. A(C 2,C 7,H 18) 112.2435 0.325500 + 57. D(C 2,C 1,C 0,H 8) 179.9999 0.045061 + 58. D(C 2,C 1,C 0,H 9) -0.0037 0.045061 + 59. D(H 10,C 1,C 0,H 9) 179.9917 0.045061 + 60. D(H 10,C 1,C 0,H 8) -0.0047 0.045061 + 61. D(C 3,C 2,C 1,H 10) 59.9462 0.014252 + 62. D(C 7,C 2,C 1,C 0) 119.9951 0.014252 + 63. D(H 11,C 2,C 1,C 0) 5.8781 0.014252 + 64. D(C 3,C 2,C 1,C 0) -120.0581 0.014252 + 65. D(C 7,C 2,C 1,H 10) -60.0005 0.014252 + 66. D(C 4,C 3,C 2,H 11) 106.6674 0.015341 + 67. D(H 12,C 3,C 2,C 7) 169.3171 0.015341 + 68. D(H 12,C 3,C 2,C 1) 51.0272 0.015341 + 69. D(C 4,C 3,C 2,C 7) -10.6821 0.015341 + 70. D(C 4,C 3,C 2,C 1) -128.9720 0.015341 + 71. D(C 5,C 4,C 3,C 2) -0.0002 0.043339 + 72. D(H 13,C 4,C 3,H 12) -0.0029 0.043339 + 73. D(H 13,C 4,C 3,C 2) 179.9963 0.043339 + 74. D(C 5,C 4,C 3,H 12) -179.9994 0.043339 + 75. D(H 14,C 5,C 4,H 13) -94.8908 0.015498 + 76. D(H 14,C 5,C 4,C 3) 85.1054 0.015498 + 77. D(C 6,C 5,C 4,H 13) 153.4264 0.015498 + 78. D(H 15,C 5,C 4,C 3) -150.4392 0.015498 + 79. D(C 6,C 5,C 4,C 3) -26.5774 0.015498 + 80. D(H 16,C 6,C 5,H 15) -54.2664 0.010764 + 81. D(H 16,C 6,C 5,H 14) 66.4553 0.010764 + 82. D(H 16,C 6,C 5,C 4) -178.7269 0.010764 + 83. D(C 7,C 6,C 5,H 15) -173.3550 0.010764 + 84. D(C 7,C 6,C 5,H 14) -52.6333 0.010764 + 85. D(C 7,C 6,C 5,C 4) 62.1845 0.010764 + 86. D(C 6,C 7,C 2,C 3) 48.1335 0.012552 + 87. D(C 6,C 7,C 2,C 1) 169.0084 0.012552 + 88. D(H 18,C 7,C 6,H 17) -82.9063 0.012423 + 89. D(H 18,C 7,C 6,H 16) 41.8999 0.012423 + 90. D(C 2,C 7,C 6,H 17) 40.9363 0.012423 + 91. D(C 2,C 7,C 6,H 16) 165.7425 0.012423 + 92. D(C 2,C 7,C 6,C 5) -75.5282 0.012423 + 93. D(H 18,C 7,C 2,H 11) 50.1906 0.012552 + 94. D(H 18,C 7,C 6,C 5) 160.6292 0.012423 + 95. D(H 18,C 7,C 2,C 3) 172.1031 0.012552 + 96. D(H 18,C 7,C 2,C 1) -67.0220 0.012552 + 97. D(C 6,C 7,C 2,H 11) -73.7791 0.012552 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 97 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.088606 -0.359241 0.314583 + C 1.858366 0.019467 0.632588 + C 0.693751 -0.103599 -0.281774 + C 0.089984 1.213962 -0.559285 + C -1.206854 1.484146 -0.432752 + C -2.176452 0.464280 0.006766 + C -1.605327 -0.905609 -0.385038 + C -0.316643 -0.995827 0.405367 + H 3.878039 -0.234895 1.037666 + H 3.245875 -0.779992 -0.665614 + H 1.638803 0.456602 1.622222 + H 0.990810 -0.650294 -1.210396 + H 0.786630 2.005792 -0.891737 + H -1.500184 2.518048 -0.678669 + H -2.186296 0.441319 1.136296 + H -3.179642 0.623070 -0.404162 + H -2.304992 -1.714361 -0.098843 + H -1.351571 -0.909959 -1.470618 + H 0.042801 -2.031541 0.506741 + H -0.485706 -0.541366 1.416658 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.836619 -0.678867 0.594476 + 1 C 6.0000 0 12.011 3.511803 0.036787 1.195418 + 2 C 6.0000 0 12.011 1.310999 -0.195774 -0.532476 + 3 C 6.0000 0 12.011 0.170045 2.294056 -1.056895 + 4 C 6.0000 0 12.011 -2.280624 2.804629 -0.817783 + 5 C 6.0000 0 12.011 -4.112898 0.877362 0.012786 + 6 C 6.0000 0 12.011 -3.033628 -1.711353 -0.727616 + 7 C 6.0000 0 12.011 -0.598369 -1.881840 0.766033 + 8 H 1.0000 0 1.008 7.328432 -0.443887 1.960905 + 9 H 1.0000 0 1.008 6.133815 -1.473971 -1.257828 + 10 H 1.0000 0 1.008 3.096889 0.862853 3.065555 + 11 H 1.0000 0 1.008 1.872360 -1.228878 -2.287317 + 12 H 1.0000 0 1.008 1.486515 3.790398 -1.685139 + 13 H 1.0000 0 1.008 -2.834937 4.758421 -1.282499 + 14 H 1.0000 0 1.008 -4.131501 0.833972 2.147288 + 15 H 1.0000 0 1.008 -6.008653 1.177432 -0.763755 + 16 H 1.0000 0 1.008 -4.355804 -3.239673 -0.186786 + 17 H 1.0000 0 1.008 -2.554099 -1.719573 -2.779065 + 18 H 1.0000 0 1.008 0.080882 -3.839056 0.957602 + 19 H 1.0000 0 1.008 -0.917851 -1.023033 2.677096 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.325910022169 0.00000000 0.00000000 + C 2 1 0 1.485776297302 123.78154558 0.00000000 + C 3 2 1 1.475640177730 111.25335622 239.94188573 + C 4 3 2 1.330713640190 124.20423456 231.02799005 + C 5 4 3 1.474253374384 121.92678403 0.00000000 + C 6 5 4 1.535021176519 107.25159206 333.42259460 + C 3 2 1 1.512986977175 107.02631765 119.99514204 + H 1 2 3 1.077736245143 119.06297794 179.99987102 + H 1 2 3 1.078216629983 117.69915200 0.00000000 + H 2 1 3 1.103934043840 120.84030781 179.99541466 + H 3 2 1 1.117791703042 110.08790781 5.87806914 + H 4 3 2 1.105818579388 115.98444310 51.02724051 + H 5 4 3 1.102484015935 115.37155533 179.99629142 + H 6 5 4 1.129806236820 108.53270162 85.10544160 + H 6 5 4 1.095657912573 112.96135897 209.56075207 + H 7 6 5 1.107031385171 110.53811523 181.27306901 + H 7 6 5 1.114851993063 109.67659004 306.67983205 + H 8 3 2 1.100990538928 112.24346922 292.97803230 + H 8 3 2 1.121528682277 105.73740360 53.32078027 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.505606820121 0.00000000 0.00000000 + C 2 1 0 2.807710298173 123.78154558 0.00000000 + C 3 2 1 2.788555808121 111.25335622 239.94188573 + C 4 3 2 2.514684342633 124.20423456 231.02799005 + C 5 4 3 2.785935129596 121.92678403 0.00000000 + C 6 5 4 2.900769633391 107.25159206 333.42259460 + C 3 2 1 2.859131031050 107.02631765 119.99514204 + H 1 2 3 2.036626347920 119.06297794 179.99987102 + H 1 2 3 2.037534143707 117.69915200 0.00000000 + H 2 1 3 2.086133012771 120.84030781 179.99541466 + H 3 2 1 2.112320193519 110.08790781 5.87806914 + H 4 3 2 2.089694268845 115.98444310 51.02724051 + H 5 4 3 2.083392857144 115.37155533 179.99629142 + H 6 5 4 2.135024371986 108.53270162 85.10544160 + H 6 5 4 2.070493391227 112.96135897 209.56075207 + H 7 6 5 2.091986139629 110.53811523 181.27306901 + H 7 6 5 2.106764946745 109.67659004 306.67983205 + H 8 3 2 2.080570594611 112.24346922 292.97803230 + H 8 3 2 2.119382060842 105.73740360 53.32078027 + +--------------------- +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 ... 3391 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8872 + la=0 lb=0: 1124 shell pairs + la=1 lb=0: 1275 shell pairs + la=1 lb=1: 383 shell pairs + la=2 lb=0: 364 shell pairs + la=2 lb=1: 210 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 = 7.66 + MB left = 4088.34 + 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= 366.631014875217 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.377e-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 ... 86215 +Total number of batches ... 1357 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4311 +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: 22.2 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 .... 366.6310148752 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.0 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 59.994300855 + EX = -44.462631575 + EC = -1.969937799 + EX+EC = -46.432569373 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 10.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -311.1630732929593819 0.00e+00 1.01e-02 6.33e-02 1.45e-01 0.700 0.1 + 2 -311.2607667571604111 -9.77e-02 7.40e-03 3.97e-02 7.56e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.2957944200641691 -3.50e-02 3.06e-03 1.27e-02 2.67e-02 0.700 0.1 + 4 -311.3162269403259756 -2.04e-02 4.91e-03 2.55e-02 9.23e-03 0.000 0.1 + 5 -311.3620585937581495 -4.58e-02 1.24e-03 6.36e-03 7.08e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -311.3624884335250158 -4.30e-04 4.62e-04 2.80e-03 1.25e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -311.3625178975594849 -2.95e-05 3.20e-04 2.21e-03 1.86e-04 0.1 + 8 -311.3625186014008364 -7.04e-07 7.37e-05 1.05e-03 2.72e-04 0.1 + 9 -311.3625204242246696 -1.82e-06 1.00e-04 6.91e-04 1.70e-04 0.1 + 10 -311.3625200478798547 3.76e-07 4.59e-05 3.97e-04 1.66e-04 0.1 + 11 -311.3625209017364455 -8.54e-07 3.04e-05 2.45e-04 3.55e-05 0.1 + 12 -311.3625208670508187 3.47e-08 1.25e-05 1.49e-04 7.08e-05 0.1 + 13 -311.3625209240178151 -5.70e-08 1.47e-05 1.09e-04 1.40e-05 0.1 + 14 -311.3625209267937066 -2.78e-09 7.82e-06 5.94e-05 8.66e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.36252093134289 Eh -8472.60493 eV + +Components: +Nuclear Repulsion : 366.63101487521698 Eh 9976.53711 eV +Electronic Energy : -677.99353580655986 Eh -18449.14205 eV +One Electron Energy: -1144.97852742144642 Eh -31156.44969 eV +Two Electron Energy: 466.98499161488655 Eh 12707.30765 eV + +Virial components: +Potential Energy : -619.39849301175730 Eh -16854.68987 eV +Kinetic Energy : 308.03597208041441 Eh 8382.08494 eV +Virial Ratio : 2.01079922201443 + +DFT components: +N(Alpha) : 30.000052543003 electrons +N(Beta) : 30.000052543003 electrons +N(Total) : 60.000105086006 electrons +E(X) : -45.440963409883 Eh +E(C) : -1.978511924655 Eh +E(XC) : -47.419475334538 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.7759e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9413e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.8238e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2474e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.6628e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0143e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.897724 -269.3308 + 1 2.0000 -9.896707 -269.3031 + 2 2.0000 -9.892396 -269.1858 + 3 2.0000 -9.892376 -269.1852 + 4 2.0000 -9.890421 -269.1320 + 5 2.0000 -9.890079 -269.1227 + 6 2.0000 -9.887004 -269.0391 + 7 2.0000 -9.881449 -268.8879 + 8 2.0000 -0.775929 -21.1141 + 9 2.0000 -0.707891 -19.2627 + 10 2.0000 -0.663594 -18.0573 + 11 2.0000 -0.644537 -17.5387 + 12 2.0000 -0.551675 -15.0118 + 13 2.0000 -0.532084 -14.4787 + 14 2.0000 -0.491754 -13.3813 + 15 2.0000 -0.469754 -12.7827 + 16 2.0000 -0.448409 -12.2018 + 17 2.0000 -0.408782 -11.1235 + 18 2.0000 -0.388238 -10.5645 + 19 2.0000 -0.373723 -10.1695 + 20 2.0000 -0.364831 -9.9275 + 21 2.0000 -0.350842 -9.5469 + 22 2.0000 -0.338015 -9.1979 + 23 2.0000 -0.326218 -8.8768 + 24 2.0000 -0.312530 -8.5044 + 25 2.0000 -0.296463 -8.0672 + 26 2.0000 -0.275049 -7.4845 + 27 2.0000 -0.262672 -7.1477 + 28 2.0000 -0.229222 -6.2375 + 29 2.0000 -0.210833 -5.7371 + 30 0.0000 -0.032389 -0.8814 + 31 0.0000 0.000629 0.0171 + 32 0.0000 0.042103 1.1457 + 33 0.0000 0.044324 1.2061 + 34 0.0000 0.070916 1.9297 + 35 0.0000 0.076039 2.0691 + 36 0.0000 0.092072 2.5054 + 37 0.0000 0.093784 2.5520 + 38 0.0000 0.099001 2.6940 + 39 0.0000 0.111858 3.0438 + 40 0.0000 0.132847 3.6149 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.014211 + 1 C : -0.040874 + 2 C : -0.021142 + 3 C : -0.033959 + 4 C : -0.082480 + 5 C : 0.070931 + 6 C : -0.007718 + 7 C : -0.020116 + 8 H : 0.018786 + 9 H : 0.011628 + 10 H : 0.003955 + 11 H : 0.014974 + 12 H : -0.003869 + 13 H : -0.004114 + 14 H : 0.034665 + 15 H : 0.012624 + 16 H : 0.009807 + 17 H : 0.027451 + 18 H : 0.009335 + 19 H : 0.014328 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.096558 s : 3.096558 + pz : 0.902860 p : 2.893383 + px : 0.975479 + py : 1.015044 + dz2 : 0.004627 d : 0.024271 + dxz : 0.008502 + dyz : 0.001772 + dx2y2 : 0.004708 + dxy : 0.004662 + + 1 C s : 3.158326 s : 3.158326 + pz : 0.943340 p : 2.848014 + px : 0.945914 + py : 0.958760 + dz2 : 0.007076 d : 0.034535 + dxz : 0.010279 + dyz : 0.003156 + dx2y2 : 0.006336 + dxy : 0.007687 + + 2 C s : 3.005112 s : 3.005112 + pz : 1.000363 p : 2.971234 + px : 0.996432 + py : 0.974438 + dz2 : 0.007350 d : 0.044795 + dxz : 0.009585 + dyz : 0.009124 + dx2y2 : 0.009168 + dxy : 0.009568 + + 3 C s : 3.161145 s : 3.161145 + pz : 0.997451 p : 2.839422 + px : 0.933121 + py : 0.908850 + dz2 : 0.002188 d : 0.033393 + dxz : 0.006540 + dyz : 0.003659 + dx2y2 : 0.008856 + dxy : 0.012149 + + 4 C s : 3.169531 s : 3.169531 + pz : 0.985317 p : 2.878775 + px : 1.004029 + py : 0.889429 + dz2 : 0.003048 d : 0.034174 + dxz : 0.007371 + dyz : 0.002440 + dx2y2 : 0.011550 + dxy : 0.009764 + + 5 C s : 2.960806 s : 2.960806 + pz : 0.986832 p : 2.933726 + px : 0.994411 + py : 0.952483 + dz2 : 0.008579 d : 0.034537 + dxz : 0.004560 + dyz : 0.004954 + dx2y2 : 0.008256 + dxy : 0.008186 + + 6 C s : 3.037472 s : 3.037472 + pz : 0.982711 p : 2.936495 + px : 0.967563 + py : 0.986221 + dz2 : 0.008689 d : 0.033751 + dxz : 0.005948 + dyz : 0.003998 + dx2y2 : 0.006345 + dxy : 0.008771 + + 7 C s : 3.050662 s : 3.050662 + pz : 0.991267 p : 2.934442 + px : 0.963336 + py : 0.979838 + dz2 : 0.007920 d : 0.035012 + dxz : 0.007081 + dyz : 0.004787 + dx2y2 : 0.007626 + dxy : 0.007598 + + 8 H s : 0.956731 s : 0.956731 + pz : 0.008931 p : 0.024483 + px : 0.010037 + py : 0.005515 + + 9 H s : 0.963659 s : 0.963659 + pz : 0.012744 p : 0.024713 + px : 0.005055 + py : 0.006914 + + 10 H s : 0.973791 s : 0.973791 + pz : 0.011973 p : 0.022254 + px : 0.004078 + py : 0.006203 + + 11 H s : 0.964026 s : 0.964026 + pz : 0.010258 p : 0.021000 + px : 0.004629 + py : 0.006113 + + 12 H s : 0.981743 s : 0.981743 + pz : 0.005625 p : 0.022126 + px : 0.007802 + py : 0.008698 + + 13 H s : 0.981603 s : 0.981603 + pz : 0.005364 p : 0.022511 + px : 0.004662 + py : 0.012485 + + 14 H s : 0.942911 s : 0.942911 + pz : 0.012950 p : 0.022425 + px : 0.004803 + py : 0.004672 + + 15 H s : 0.965238 s : 0.965238 + pz : 0.005826 p : 0.022138 + px : 0.011948 + py : 0.004364 + + 16 H s : 0.968674 s : 0.968674 + pz : 0.004816 p : 0.021519 + px : 0.007797 + py : 0.008906 + + 17 H s : 0.951110 s : 0.951110 + pz : 0.012607 p : 0.021439 + px : 0.004766 + py : 0.004066 + + 18 H s : 0.969004 s : 0.969004 + pz : 0.004572 p : 0.021661 + px : 0.004909 + py : 0.012180 + + 19 H s : 0.963712 s : 0.963712 + pz : 0.011250 p : 0.021960 + px : 0.004757 + py : 0.005953 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070786 + 1 C : -0.016105 + 2 C : -0.052952 + 3 C : -0.039425 + 4 C : -0.042319 + 5 C : -0.046906 + 6 C : -0.038224 + 7 C : -0.031115 + 8 H : 0.024052 + 9 H : 0.021487 + 10 H : 0.026908 + 11 H : 0.036361 + 12 H : 0.028062 + 13 H : 0.028265 + 14 H : 0.042148 + 15 H : 0.027087 + 16 H : 0.023622 + 17 H : 0.030301 + 18 H : 0.024171 + 19 H : 0.025370 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.879760 s : 2.879760 + pz : 1.035198 p : 3.122269 + px : 1.071384 + py : 1.015688 + dz2 : 0.013881 d : 0.068756 + dxz : 0.024554 + dyz : 0.005135 + dx2y2 : 0.014040 + dxy : 0.011145 + + 1 C s : 2.880214 s : 2.880214 + pz : 1.021389 p : 3.044830 + px : 1.067119 + py : 0.956322 + dz2 : 0.018492 d : 0.091060 + dxz : 0.029636 + dyz : 0.007605 + dx2y2 : 0.017683 + dxy : 0.017645 + + 2 C s : 2.827449 s : 2.827449 + pz : 1.045360 p : 3.111314 + px : 1.027440 + py : 1.038514 + dz2 : 0.017062 d : 0.114190 + dxz : 0.026681 + dyz : 0.023201 + dx2y2 : 0.021928 + dxy : 0.025318 + + 3 C s : 2.869409 s : 2.869409 + pz : 0.986017 p : 3.078994 + px : 1.071258 + py : 1.021719 + dz2 : 0.005592 d : 0.091022 + dxz : 0.014759 + dyz : 0.008070 + dx2y2 : 0.027123 + dxy : 0.035478 + + 4 C s : 2.870500 s : 2.870500 + pz : 0.977355 p : 3.081061 + px : 1.080925 + py : 1.022781 + dz2 : 0.007174 d : 0.090759 + dxz : 0.016309 + dyz : 0.005167 + dx2y2 : 0.032403 + dxy : 0.029706 + + 5 C s : 2.839548 s : 2.839548 + pz : 1.044765 p : 3.117427 + px : 1.042612 + py : 1.030051 + dz2 : 0.023733 d : 0.089930 + dxz : 0.011276 + dyz : 0.011226 + dx2y2 : 0.021392 + dxy : 0.022302 + + 6 C s : 2.846837 s : 2.846837 + pz : 1.048394 p : 3.105310 + px : 1.032686 + py : 1.024230 + dz2 : 0.023129 d : 0.086076 + dxz : 0.016085 + dyz : 0.008184 + dx2y2 : 0.016332 + dxy : 0.022347 + + 7 C s : 2.844342 s : 2.844342 + pz : 1.037972 p : 3.096655 + px : 1.019488 + py : 1.039195 + dz2 : 0.019378 d : 0.090119 + dxz : 0.019056 + dyz : 0.012447 + dx2y2 : 0.020076 + dxy : 0.019162 + + 8 H s : 0.904721 s : 0.904721 + pz : 0.026936 p : 0.071227 + px : 0.027956 + py : 0.016335 + + 9 H s : 0.907212 s : 0.907212 + pz : 0.038358 p : 0.071301 + px : 0.012523 + py : 0.020419 + + 10 H s : 0.907087 s : 0.907087 + pz : 0.036283 p : 0.066005 + px : 0.011958 + py : 0.017765 + + 11 H s : 0.899622 s : 0.899622 + pz : 0.031346 p : 0.064018 + px : 0.013970 + py : 0.018702 + + 12 H s : 0.905563 s : 0.905563 + pz : 0.016909 p : 0.066375 + px : 0.022017 + py : 0.027450 + + 13 H s : 0.904460 s : 0.904460 + pz : 0.016011 p : 0.067274 + px : 0.013228 + py : 0.038035 + + 14 H s : 0.894425 s : 0.894425 + pz : 0.039377 p : 0.063427 + px : 0.011694 + py : 0.012356 + + 15 H s : 0.906005 s : 0.906005 + pz : 0.016827 p : 0.066909 + px : 0.035868 + py : 0.014214 + + 16 H s : 0.911089 s : 0.911089 + pz : 0.013864 p : 0.065290 + px : 0.024128 + py : 0.027298 + + 17 H s : 0.905263 s : 0.905263 + pz : 0.038757 p : 0.064436 + px : 0.013876 + py : 0.011802 + + 18 H s : 0.909586 s : 0.909586 + pz : 0.012671 p : 0.066243 + px : 0.016500 + py : 0.037072 + + 19 H s : 0.910724 s : 0.910724 + pz : 0.034798 p : 0.063907 + px : 0.012774 + py : 0.016335 + + + + ***************************** + * 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 6.0142 6.0000 -0.0142 3.9401 3.9401 0.0000 + 1 C 6.0409 6.0000 -0.0409 4.0758 4.0758 -0.0000 + 2 C 6.0211 6.0000 -0.0211 3.9668 3.9668 -0.0000 + 3 C 6.0340 6.0000 -0.0340 3.9661 3.9661 -0.0000 + 4 C 6.0825 6.0000 -0.0825 4.0212 4.0212 -0.0000 + 5 C 5.9291 6.0000 0.0709 3.9868 3.9868 -0.0000 + 6 C 6.0077 6.0000 -0.0077 4.0909 4.0909 -0.0000 + 7 C 6.0201 6.0000 -0.0201 4.0502 4.0502 0.0000 + 8 H 0.9812 1.0000 0.0188 0.9741 0.9741 -0.0000 + 9 H 0.9884 1.0000 0.0116 0.9871 0.9871 0.0000 + 10 H 0.9960 1.0000 0.0040 0.9887 0.9887 -0.0000 + 11 H 0.9850 1.0000 0.0150 0.9850 0.9850 -0.0000 + 12 H 1.0039 1.0000 -0.0039 0.9837 0.9837 -0.0000 + 13 H 1.0041 1.0000 -0.0041 0.9815 0.9815 -0.0000 + 14 H 0.9653 1.0000 0.0347 0.9817 0.9817 0.0000 + 15 H 0.9874 1.0000 0.0126 0.9767 0.9767 0.0000 + 16 H 0.9902 1.0000 0.0098 0.9737 0.9737 0.0000 + 17 H 0.9725 1.0000 0.0275 0.9812 0.9812 0.0000 + 18 H 0.9907 1.0000 0.0093 0.9785 0.9785 0.0000 + 19 H 0.9857 1.0000 0.0143 0.9921 0.9921 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0041 B( 0-C , 8-H ) : 0.9377 B( 0-C , 9-H ) : 0.9434 +B( 1-C , 2-C ) : 1.0252 B( 1-C , 10-H ) : 0.9456 B( 2-C , 3-C ) : 0.9881 +B( 2-C , 7-C ) : 1.0474 B( 2-C , 11-H ) : 0.8819 B( 3-C , 4-C ) : 1.9213 +B( 3-C , 12-H ) : 0.9591 B( 4-C , 5-C ) : 1.0281 B( 4-C , 13-H ) : 0.9551 +B( 5-C , 6-C ) : 1.0924 B( 5-C , 14-H ) : 0.9064 B( 5-C , 15-H ) : 0.9201 +B( 6-C , 7-C ) : 1.0672 B( 6-C , 16-H ) : 0.9248 B( 6-C , 17-H ) : 0.9322 +B( 7-C , 18-H ) : 0.9256 B( 7-C , 19-H ) : 0.9337 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.653 sec +Sum of individual times .... 1.572 sec ( 95.1%) + +SCF preparation .... 0.407 sec ( 24.6%) +Fock matrix formation .... 1.036 sec ( 62.7%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.326 sec ( 31.5% of F) + XC integration .... 0.729 sec ( 70.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.235 sec ( 32.2% of XC) + Density eval. .... 0.133 sec ( 18.2% of XC) + XC-Functional eval. .... 0.039 sec ( 5.4% of XC) + XC-Potential eval. .... 0.169 sec ( 23.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.014 sec ( 0.8%) +Total Energy calculation .... 0.008 sec ( 0.5%) +Population analysis .... 0.006 sec ( 0.4%) +Orbital Transformation .... 0.010 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.052 sec ( 3.2%) +SOSCF solution .... 0.039 sec ( 2.4%) +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.019211775 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.381732706209 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000528576 -0.000078207 0.000053533 + 2 C : 0.000446569 -0.000016099 0.000174267 + 3 C : 0.000166839 -0.000053272 -0.000072669 + 4 C : 0.000008241 0.000347275 -0.000168437 + 5 C : -0.000259757 0.000378852 -0.000110842 + 6 C : -0.000399831 0.000066372 0.000049383 + 7 C : -0.000305044 -0.000255621 -0.000079473 + 8 C : -0.000112608 -0.000288112 0.000132466 + 9 H : 0.000083875 -0.000007474 0.000020157 + 10 H : 0.000123758 -0.000023198 -0.000003499 + 11 H : 0.000125730 0.000011539 0.000084762 + 12 H : 0.000073309 -0.000030462 -0.000046966 + 13 H : 0.000027550 0.000144277 -0.000067325 + 14 H : -0.000047604 0.000130120 -0.000029193 + 15 H : -0.000122012 0.000025166 0.000030084 + 16 H : -0.000116484 0.000026125 -0.000008904 + 17 H : -0.000091028 -0.000096050 -0.000004113 + 18 H : -0.000078305 -0.000063159 -0.000039107 + 19 H : -0.000022579 -0.000151060 0.000032807 + 20 H : -0.000029196 -0.000067013 0.000053069 + +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 ... 0.0012510063 +RMS gradient ... 0.0001615042 +MAX gradient ... 0.0005285765 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000354114 -0.002157460 -0.005362404 + 2 C : 0.003249159 -0.008994012 -0.001900195 + 3 C : -0.009536134 0.020800131 -0.007406888 + 4 C : -0.018136498 -0.015073350 0.014053299 + 5 C : 0.002635184 -0.025359346 0.002681762 + 6 C : 0.003411521 0.016194064 -0.006163303 + 7 C : 0.009449444 -0.002327005 -0.010615605 + 8 C : 0.007044660 0.003638845 -0.003406417 + 9 H : -0.016516958 0.001947778 -0.005775534 + 10 H : -0.010465997 0.007040164 0.013249365 + 11 H : -0.000014268 -0.001119945 -0.000999531 + 12 H : -0.004872506 -0.007651147 0.002019947 + 13 H : 0.001515865 0.000517831 0.000609975 + 14 H : 0.006949257 0.000117868 -0.002879839 + 15 H : 0.012634193 -0.005773491 0.009745458 + 16 H : 0.008517715 -0.004067016 -0.000426783 + 17 H : 0.001354306 0.001894274 0.005336380 + 18 H : 0.007644932 0.006088929 -0.001517255 + 19 H : -0.004820099 0.002817896 -0.002348386 + 20 H : -0.000397891 0.011464993 0.001105953 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000006172 -0.0000059348 0.0003458945 + +Norm of the Cartesian gradient ... 0.0646749671 +RMS gradient ... 0.0083495024 +MAX gradient ... 0.0253593455 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.523 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.030 sec ( 5.7%) +RI-J Coulomb gradient .... 0.111 sec ( 21.1%) +XC gradient .... 0.350 sec ( 66.9%) + +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 .... -311.381732706 Eh +Current gradient norm .... 0.064674967 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 .... 0.927735332 +Lowest eigenvalues of augmented Hessian: + -0.023357562 0.014259139 0.016004331 0.023314053 0.025383482 +Length of the computed step .... 0.402311653 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013252 + iter: 5 x= -0.024992 g= 11.480800 f(x)= 0.167347 + iter: 10 x= -0.051024 g= 1.427602 f(x)= 0.000000 +The output lambda is .... -0.051024 (12 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)= 0.0844847159 RMS(Int)= 1.2741662832 + Iter 5: RMS(Cart)= 0.0000000412 RMS(Int)= 0.0000000349 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0088050476 0.0001000000 NO + MAX gradient 0.0308159701 0.0003000000 NO + RMS step 0.0304603850 0.0020000000 NO + MAX step 0.0812316757 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0318 Max(Angles) 2.67 + Max(Dihed) 4.65 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) 1.3259 -0.027162 0.0171 1.3430 + 2. B(C 2,C 1) 1.4858 -0.019098 0.0206 1.5064 + 3. B(C 3,C 2) 1.4756 -0.028379 0.0295 1.5051 + 4. B(C 4,C 3) 1.3307 -0.030816 0.0196 1.3503 + 5. B(C 5,C 4) 1.4743 -0.025234 0.0262 1.5005 + 6. B(C 6,C 5) 1.5350 -0.009103 0.0113 1.5463 + 7. B(C 7,C 2) 1.5130 -0.027149 0.0318 1.5448 + 8. B(C 7,C 6) 1.5145 -0.019546 0.0238 1.5383 + 9. B(H 8,C 0) 1.0777 -0.015750 0.0195 1.0972 + 10. B(H 9,C 0) 1.0782 -0.016316 0.0202 1.0984 + 11. B(H 10,C 1) 1.1039 -0.001338 0.0018 1.1057 + 12. B(H 11,C 2) 1.1178 0.000770 -0.0011 1.1167 + 13. B(H 12,C 3) 1.1058 0.001144 -0.0015 1.1043 + 14. B(H 13,C 4) 1.1025 -0.001095 0.0015 1.1040 + 15. B(H 14,C 5) 1.1298 0.009750 -0.0142 1.1156 + 16. B(H 15,C 5) 1.0957 -0.008228 0.0108 1.1064 + 17. B(H 16,C 6) 1.1070 -0.000861 0.0012 1.1082 + 18. B(H 17,C 6) 1.1149 0.003193 -0.0044 1.1104 + 19. B(H 18,C 7) 1.1010 -0.004442 0.0059 1.1069 + 20. B(H 19,C 7) 1.1215 0.005704 -0.0081 1.1134 + 21. A(C 1,C 0,H 8) 119.06 -0.005020 0.78 119.85 + 22. A(H 8,C 0,H 9) 123.24 0.010926 -1.69 121.55 + 23. A(C 1,C 0,H 9) 117.70 -0.005907 0.90 118.60 + 24. A(C 0,C 1,H 10) 120.84 0.004335 -0.53 120.31 + 25. A(C 0,C 1,C 2) 123.78 -0.008335 1.06 124.84 + 26. A(C 2,C 1,H 10) 115.38 0.004000 -0.53 114.85 + 27. A(C 3,C 2,C 7) 109.80 0.005760 -0.14 109.66 + 28. A(C 1,C 2,C 3) 111.25 -0.002174 0.11 111.36 + 29. A(C 7,C 2,H 11) 105.45 -0.005679 1.07 106.52 + 30. A(C 1,C 2,C 7) 107.03 -0.009855 2.33 109.35 + 31. A(C 1,C 2,H 11) 110.09 0.005392 -1.30 108.79 + 32. A(C 3,C 2,H 11) 112.90 0.005585 -1.80 111.11 + 33. A(C 2,C 3,C 4) 124.20 -0.000312 0.48 124.68 + 34. A(C 4,C 3,H 12) 119.81 0.001058 -0.36 119.45 + 35. A(C 2,C 3,H 12) 115.98 -0.000746 -0.12 115.87 + 36. A(C 5,C 4,H 13) 122.70 0.008410 -1.45 121.25 + 37. A(C 3,C 4,H 13) 115.37 -0.006710 0.75 116.12 + 38. A(C 3,C 4,C 5) 121.93 -0.001700 0.70 122.63 + 39. A(H 14,C 5,H 15) 111.71 0.006877 -2.05 109.66 + 40. A(C 6,C 5,H 15) 111.98 -0.003631 0.48 112.46 + 41. A(C 4,C 5,H 15) 112.96 -0.000192 -0.25 112.71 + 42. A(C 6,C 5,H 14) 103.90 -0.004561 1.26 105.16 + 43. A(C 4,C 5,H 14) 108.53 0.001332 -0.05 108.48 + 44. A(C 4,C 5,C 6) 107.25 -0.000295 0.82 108.08 + 45. A(C 7,C 6,H 17) 108.32 -0.006556 0.44 108.76 + 46. A(C 5,C 6,H 17) 109.68 0.005855 -1.24 108.44 + 47. A(C 7,C 6,H 16) 111.06 -0.002136 0.77 111.83 + 48. A(C 5,C 6,H 16) 110.54 0.000881 0.32 110.85 + 49. A(C 5,C 6,C 7) 103.68 -0.009315 2.67 106.36 + 50. A(H 16,C 6,H 17) 113.13 0.009584 -2.53 110.60 + 51. A(H 18,C 7,H 19) 110.33 0.014464 -2.65 107.68 + 52. A(C 2,C 7,C 6) 107.22 -0.009192 1.98 109.20 + 53. A(C 6,C 7,H 19) 108.55 -0.000999 0.01 108.56 + 54. A(C 2,C 7,H 19) 105.74 -0.009446 1.31 107.05 + 55. A(C 6,C 7,H 18) 112.45 -0.000554 0.11 112.57 + 56. A(C 2,C 7,H 18) 112.24 0.004496 -0.56 111.68 + 57. D(C 2,C 1,C 0,H 8) 180.00 0.000100 0.28 180.28 + 58. D(C 2,C 1,C 0,H 9) -0.00 0.000478 0.05 0.05 + 59. D(H 10,C 1,C 0,H 9) 179.99 -0.001082 0.31 180.30 + 60. D(H 10,C 1,C 0,H 8) -0.00 -0.001460 0.53 0.53 + 61. D(C 3,C 2,C 1,H 10) 59.95 -0.000909 0.78 60.72 + 62. D(C 7,C 2,C 1,C 0) 120.00 -0.001993 -0.33 119.66 + 63. D(H 11,C 2,C 1,C 0) 5.88 0.007293 -2.20 3.68 + 64. D(C 3,C 2,C 1,C 0) -120.06 -0.002392 1.02 -119.04 + 65. D(C 7,C 2,C 1,H 10) -60.00 -0.000510 -0.58 -60.58 + 66. D(C 4,C 3,C 2,H 11) 106.67 -0.001808 0.44 107.11 + 67. D(H 12,C 3,C 2,C 7) 169.32 -0.005111 1.44 170.76 + 68. D(H 12,C 3,C 2,C 1) 51.03 0.004776 -1.42 49.60 + 69. D(C 4,C 3,C 2,C 7) -10.68 -0.001995 0.31 -10.37 + 70. D(C 4,C 3,C 2,C 1) -128.97 0.007892 -2.55 -131.53 + 71. D(C 5,C 4,C 3,C 2) -0.00 -0.001597 0.30 0.30 + 72. D(H 13,C 4,C 3,H 12) -0.00 -0.000242 -0.16 -0.16 + 73. D(H 13,C 4,C 3,C 2) 180.00 -0.003470 1.02 181.01 + 74. D(C 5,C 4,C 3,H 12) -180.00 0.001631 -0.87 -180.87 + 75. D(H 14,C 5,C 4,H 13) -94.89 -0.005587 2.74 -92.15 + 76. D(H 14,C 5,C 4,C 3) 85.11 -0.007598 3.51 88.62 + 77. D(C 6,C 5,C 4,H 13) 153.43 -0.000805 0.92 154.34 + 78. D(H 15,C 5,C 4,C 3) -150.44 0.002134 0.65 -149.79 + 79. D(C 6,C 5,C 4,C 3) -26.58 -0.002817 1.68 -24.89 + 80. D(H 16,C 6,C 5,H 15) -54.27 -0.002215 -0.65 -54.92 + 81. D(H 16,C 6,C 5,H 14) 66.46 0.001312 -2.09 64.37 + 82. D(H 16,C 6,C 5,C 4) -178.73 0.000608 -1.23 -179.95 + 83. D(C 7,C 6,C 5,H 15) -173.35 0.005118 -3.22 -176.57 + 84. D(C 7,C 6,C 5,H 14) -52.63 0.008646 -4.65 -57.29 + 85. D(C 7,C 6,C 5,C 4) 62.18 0.007942 -3.79 58.39 + 86. D(C 6,C 7,C 2,C 3) 48.13 0.008804 -2.88 45.25 + 87. D(C 6,C 7,C 2,C 1) 169.01 0.003537 -1.42 167.58 + 88. D(H 18,C 7,C 6,H 17) -82.91 -0.004738 3.42 -79.49 + 89. D(H 18,C 7,C 6,H 16) 41.90 0.001363 1.04 42.94 + 90. D(C 2,C 7,C 6,H 17) 40.94 -0.005907 4.18 45.11 + 91. D(C 2,C 7,C 6,H 16) 165.74 0.000193 1.80 167.55 + 92. D(C 2,C 7,C 6,C 5) -75.53 -0.005147 4.08 -71.45 + 93. D(H 18,C 7,C 2,H 11) 50.19 -0.001893 -0.13 50.06 + 94. D(H 18,C 7,C 6,C 5) 160.63 -0.003977 3.32 163.95 + 95. D(H 18,C 7,C 2,C 3) 172.10 0.004572 -1.71 170.39 + 96. D(H 18,C 7,C 2,C 1) -67.02 -0.000695 -0.26 -67.28 + 97. D(C 6,C 7,C 2,H 11) -73.78 0.002340 -1.30 -75.08 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.551 %) +Internal coordinates : 0.000 s ( 0.683 %) +B/P matrices and projection : 0.001 s (21.150 %) +Hessian update/contruction : 0.000 s ( 5.420 %) +Making the step : 0.001 s (31.703 %) +Converting the step to Cartesian: 0.000 s ( 1.917 %) +Storing new data : 0.000 s ( 0.595 %) +Checking convergence : 0.000 s ( 0.507 %) +Final printing : 0.002 s (37.453 %) +Total time : 0.005 s + +Time for energy+gradient : 5.018 s +Time for complete geometry iter : 5.632 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.167291 -0.345848 0.313552 + C 1.917465 0.019509 0.642283 + C 0.717820 -0.109468 -0.259603 + C 0.098974 1.232930 -0.543524 + C -1.219271 1.507927 -0.441661 + C -2.228926 0.481744 -0.018403 + C -1.659347 -0.916137 -0.353321 + C -0.326964 -1.031888 0.406622 + H 3.981607 -0.219164 1.037940 + H 3.345776 -0.771346 -0.683270 + H 1.706737 0.455433 1.636372 + H 1.031735 -0.615381 -1.204350 + H 0.794853 2.024172 -0.873828 + H -1.522628 2.537260 -0.700804 + H -2.311075 0.504540 1.093893 + H -3.225286 0.651378 -0.468634 + H -2.371532 -1.712670 -0.059316 + H -1.453378 -0.959143 -1.443606 + H 0.033767 -2.076119 0.475254 + H -0.477619 -0.657727 1.444402 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.985313 -0.653559 0.592528 + 1 C 6.0000 0 12.011 3.623485 0.036867 1.213738 + 2 C 6.0000 0 12.011 1.356483 -0.206865 -0.490578 + 3 C 6.0000 0 12.011 0.187033 2.329900 -1.027112 + 4 C 6.0000 0 12.011 -2.304089 2.849570 -0.834619 + 5 C 6.0000 0 12.011 -4.212060 0.910365 -0.034776 + 6 C 6.0000 0 12.011 -3.135712 -1.731248 -0.667681 + 7 C 6.0000 0 12.011 -0.617873 -1.949985 0.768404 + 8 H 1.0000 0 1.008 7.524147 -0.414160 1.961423 + 9 H 1.0000 0 1.008 6.322600 -1.457632 -1.291193 + 10 H 1.0000 0 1.008 3.225266 0.860643 3.092296 + 11 H 1.0000 0 1.008 1.949697 -1.162902 -2.275892 + 12 H 1.0000 0 1.008 1.502054 3.825131 -1.651296 + 13 H 1.0000 0 1.008 -2.877350 4.794727 -1.324327 + 14 H 1.0000 0 1.008 -4.367300 0.953442 2.067159 + 15 H 1.0000 0 1.008 -6.094908 1.230926 -0.885589 + 16 H 1.0000 0 1.008 -4.481546 -3.236478 -0.112092 + 17 H 1.0000 0 1.008 -2.746486 -1.812517 -2.728019 + 18 H 1.0000 0 1.008 0.063811 -3.923297 0.898099 + 19 H 1.0000 0 1.008 -0.902569 -1.242925 2.729524 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.342986868374 0.00000000 0.00000000 + C 2 1 0 1.506380328675 124.84023682 0.00000000 + C 3 2 1 1.505195994928 111.34575166 240.95582824 + C 4 3 2 1.350470225033 124.66018204 228.48710228 + C 5 4 3 1.500533834301 122.60369436 0.30669884 + C 6 5 4 1.546176915283 108.01816060 335.11002938 + C 7 6 5 1.538231393629 106.26617607 58.37774564 + H 1 2 3 1.097222297594 119.84576379 180.27964973 + H 1 2 3 1.098434888321 118.60267790 0.05079766 + H 2 1 3 1.105735153576 120.30945565 180.24671248 + H 3 2 1 1.116708936075 108.74987266 3.69892939 + H 4 3 2 1.104270030620 115.87216013 49.61795876 + H 5 4 3 1.103950702305 116.12915467 181.02011622 + H 6 5 4 1.115558331990 108.47084398 88.60437205 + H 6 5 4 1.106443468489 112.72385348 210.22372550 + H 7 6 5 1.108201907936 110.83143171 180.05081451 + H 7 6 5 1.110402183422 108.42315209 301.62155962 + H 8 7 6 1.106913169379 112.57538204 163.97838493 + H 8 7 6 1.113409142051 108.54138846 44.90539631 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.537877382679 0.00000000 0.00000000 + C 2 1 0 2.846646274723 124.84023682 0.00000000 + C 3 2 1 2.844408208288 111.34575166 240.95582824 + C 4 3 2 2.552018877328 124.66018204 228.48710228 + C 5 4 3 2.835598001512 122.60369436 0.30669884 + C 6 5 4 2.921850924476 108.01816060 335.11002938 + C 7 6 5 2.906836064559 106.26617607 58.37774564 + H 1 2 3 2.073449650484 119.84576379 180.27964973 + H 1 2 3 2.075741114871 118.60267790 0.05079766 + H 2 1 3 2.089536616909 120.30945565 180.24671248 + H 3 2 1 2.110274060484 108.74987266 3.69892939 + H 4 3 2 2.086767935768 115.87216013 49.61795876 + H 5 4 3 2.086164492707 116.12915467 181.02011622 + H 6 5 4 2.108099733876 108.47084398 88.60437205 + H 6 5 4 2.090875138111 112.72385348 210.22372550 + H 7 6 5 2.094198107088 110.83143171 180.05081451 + H 7 6 5 2.098356025177 108.42315209 301.62155962 + H 8 7 6 2.091762744157 112.57538204 163.97838493 + H 8 7 6 2.104038353480 108.54138846 44.90539631 + + + + ************************************************************ + * 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 ... 3366 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8761 + la=0 lb=0: 1121 shell pairs + la=1 lb=0: 1261 shell pairs + la=1 lb=1: 381 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.85 + MB left = 4088.15 + 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= 360.210217284402 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.753e-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 ... 86341 +Total number of batches ... 1358 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4317 +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: 22.4 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 -311.3724536896198174 0.00e+00 1.23e-03 8.78e-03 1.52e-02 0.700 0.1 + 2 -311.3735023062300229 -1.05e-03 1.11e-03 7.67e-03 1.18e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3742827247493210 -7.80e-04 8.44e-04 5.91e-03 8.56e-03 0.700 0.1 + 4 -311.3748293339608040 -5.47e-04 2.07e-03 1.36e-02 6.07e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3761112267580415 -1.28e-03 1.02e-04 7.04e-04 5.29e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3761129883241097 -1.76e-06 8.72e-05 6.56e-04 8.83e-05 0.1 + 7 -311.3761125552258022 4.33e-07 4.82e-05 3.96e-04 1.33e-04 0.1 + 8 -311.3761135613589772 -1.01e-06 2.13e-05 2.77e-04 4.69e-05 0.1 + 9 -311.3761134450284658 1.16e-07 1.57e-05 1.87e-04 9.80e-05 0.1 + 10 -311.3761135855369844 -1.41e-07 4.74e-06 4.28e-05 6.84e-06 0.1 + 11 -311.3761135836328435 1.90e-09 3.15e-06 3.60e-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 : -311.37611358781493 Eh -8472.97481 eV + +Components: +Nuclear Repulsion : 360.21021728440195 Eh 9801.81833 eV +Electronic Energy : -671.58633087221688 Eh -18274.79314 eV +One Electron Energy: -1132.27161635635730 Eh -30810.67707 eV +Two Electron Energy: 460.68528548414048 Eh 12535.88393 eV + +Virial components: +Potential Energy : -618.98617652132475 Eh -16843.47017 eV +Kinetic Energy : 307.61006293350988 Eh 8370.49536 eV +Virial Ratio : 2.01224293710807 + +DFT components: +N(Alpha) : 30.000039102522 electrons +N(Beta) : 30.000039102522 electrons +N(Total) : 60.000078205045 electrons +E(X) : -45.346052020608 Eh +E(C) : -1.969149303494 Eh +E(XC) : -47.315201324102 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9041e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5978e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1481e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.2860e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5589e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6639e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018780109 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.394893697083 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000510300 -0.000072078 0.000049845 + 2 C : 0.000434481 -0.000012401 0.000168711 + 3 C : 0.000176643 -0.000053536 -0.000066473 + 4 C : 0.000020141 0.000357272 -0.000168278 + 5 C : -0.000252838 0.000387420 -0.000112716 + 6 C : -0.000402228 0.000072145 0.000038554 + 7 C : -0.000307132 -0.000259321 -0.000068898 + 8 C : -0.000106182 -0.000308573 0.000129546 + 9 H : 0.000079484 -0.000006933 0.000018644 + 10 H : 0.000118264 -0.000022570 -0.000005483 + 11 H : 0.000120106 0.000012534 0.000083693 + 12 H : 0.000074888 -0.000028692 -0.000047581 + 13 H : 0.000025741 0.000141197 -0.000064656 + 14 H : -0.000044052 0.000125701 -0.000028335 + 15 H : -0.000116739 0.000026769 0.000031690 + 16 H : -0.000112302 0.000026015 -0.000010132 + 17 H : -0.000087878 -0.000092568 -0.000002142 + 18 H : -0.000078818 -0.000067347 -0.000039350 + 19 H : -0.000023207 -0.000150009 0.000030488 + 20 H : -0.000028672 -0.000075024 0.000062873 + +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 ... 0.0012456672 +RMS gradient ... 0.0001608149 +MAX gradient ... 0.0005103002 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.007115399 -0.002449731 -0.003506739 + 2 C : -0.000774840 -0.002272281 0.003044390 + 3 C : 0.000329077 0.011709583 -0.009307351 + 4 C : -0.001187649 -0.004090935 0.006493283 + 5 C : -0.006926402 -0.007711155 0.001463097 + 6 C : -0.006480095 0.010399075 0.001232767 + 7 C : 0.000414501 -0.007531250 -0.009059136 + 8 C : 0.004553494 -0.001534942 0.004393125 + 9 H : -0.004809889 0.001912040 0.002064478 + 10 H : -0.006070239 0.001499708 0.001054524 + 11 H : -0.000573929 -0.000289931 -0.000410692 + 12 H : -0.002228727 -0.005096938 0.001425542 + 13 H : 0.000753785 -0.000057975 0.000157461 + 14 H : 0.004574935 0.000830987 -0.002544863 + 15 H : 0.008610109 -0.004258842 0.001589066 + 16 H : 0.001213402 -0.001807847 -0.000547589 + 17 H : -0.000243644 0.001059354 0.001885279 + 18 H : 0.003670832 0.005090779 0.000807726 + 19 H : -0.002431486 0.000201252 0.000997780 + 20 H : 0.000491363 0.004399050 -0.001232146 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000932766 -0.0000261206 0.0004256196 + +Norm of the Cartesian gradient ... 0.0334198801 +RMS gradient ... 0.0043144880 +MAX gradient ... 0.0117095833 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.493 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.5%) +RI-J Coulomb gradient .... 0.106 sec ( 21.4%) +XC gradient .... 0.339 sec ( 68.8%) + +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 .... -311.394893697 Eh +Current gradient norm .... 0.033419880 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 .... 0.949776496 +Lowest eigenvalues of augmented Hessian: + -0.006035800 0.014258518 0.016021669 0.023257354 0.025398562 +Length of the computed step .... 0.329476546 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013254 + iter: 5 x= -0.007982 g= 8.080318 f(x)= 0.037451 + iter: 10 x= -0.009614 g= 4.395730 f(x)= 0.000000 +The output lambda is .... -0.009614 (10 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)= 0.0583055047 RMS(Int)= 0.8951355111 + Iter 5: RMS(Cart)= 0.0000000596 RMS(Int)= 0.0000000512 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003273823 +Previously predicted energy change .... -0.012330446 +Actually observed energy change .... -0.013160991 +Ratio of predicted to observed change .... 1.067357243 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0131609909 0.0000050000 NO + RMS gradient 0.0027163026 0.0001000000 NO + MAX gradient 0.0080020404 0.0003000000 NO + RMS step 0.0304603850 0.0020000000 NO + MAX step 0.0904153237 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0119 Max(Angles) 2.29 + Max(Dihed) 5.18 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) 1.3430 -0.003667 0.0038 1.3468 + 2. B(C 2,C 1) 1.5064 -0.002869 0.0048 1.5112 + 3. B(C 3,C 2) 1.5052 -0.008002 0.0119 1.5171 + 4. B(C 4,C 3) 1.3505 -0.003222 0.0026 1.3531 + 5. B(C 5,C 4) 1.5005 -0.006295 0.0098 1.5104 + 6. B(C 6,C 5) 1.5462 0.001389 -0.0012 1.5450 + 7. B(C 7,C 2) 1.5448 -0.004168 0.0083 1.5530 + 8. B(C 7,C 6) 1.5382 -0.000248 0.0014 1.5397 + 9. B(H 8,C 0) 1.0972 -0.001988 0.0037 1.1010 + 10. B(H 9,C 0) 1.0984 -0.002521 0.0048 1.1032 + 11. B(H 10,C 1) 1.1057 -0.000376 0.0008 1.1065 + 12. B(H 11,C 2) 1.1167 0.000477 -0.0011 1.1156 + 13. B(H 12,C 3) 1.1043 0.000388 -0.0008 1.1034 + 14. B(H 13,C 4) 1.1040 0.000116 -0.0003 1.1037 + 15. B(H 14,C 5) 1.1156 0.000863 -0.0017 1.1138 + 16. B(H 15,C 5) 1.1064 -0.001147 0.0023 1.1087 + 17. B(H 16,C 6) 1.1082 -0.000105 0.0002 1.1084 + 18. B(H 17,C 6) 1.1104 -0.000312 0.0008 1.1112 + 19. B(H 18,C 7) 1.1069 -0.000922 0.0019 1.1088 + 20. B(H 19,C 7) 1.1134 0.000266 -0.0005 1.1130 + 21. A(C 1,C 0,H 8) 119.85 -0.003163 0.80 120.64 + 22. A(H 8,C 0,H 9) 121.55 0.007620 -1.87 119.68 + 23. A(C 1,C 0,H 9) 118.60 -0.004456 1.07 119.68 + 24. A(C 0,C 1,H 10) 120.31 0.001962 -0.40 119.91 + 25. A(C 0,C 1,C 2) 124.84 -0.002605 0.51 125.35 + 26. A(C 2,C 1,H 10) 114.85 0.000646 -0.12 114.73 + 27. A(C 3,C 2,C 7) 109.62 0.001153 0.49 110.11 + 28. A(C 1,C 2,C 3) 111.35 -0.000061 -0.21 111.14 + 29. A(C 7,C 2,H 11) 106.53 -0.003262 1.20 107.72 + 30. A(C 1,C 2,C 7) 109.36 -0.003688 1.42 110.78 + 31. A(C 1,C 2,H 11) 108.75 0.002092 -0.88 107.87 + 32. A(C 3,C 2,H 11) 111.10 0.003524 -1.80 109.30 + 33. A(C 2,C 3,C 4) 124.66 0.000784 -0.01 124.65 + 34. A(C 4,C 3,H 12) 119.46 0.000275 -0.15 119.31 + 35. A(C 2,C 3,H 12) 115.87 -0.001039 0.15 116.03 + 36. A(C 5,C 4,H 13) 121.26 0.005410 -1.37 119.90 + 37. A(C 3,C 4,H 13) 116.13 -0.005087 1.03 117.16 + 38. A(C 3,C 4,C 5) 122.60 -0.000316 0.33 122.94 + 39. A(H 14,C 5,H 15) 109.65 0.003957 -2.07 107.59 + 40. A(C 6,C 5,H 15) 112.47 -0.001090 -0.12 112.35 + 41. A(C 4,C 5,H 15) 112.72 0.000920 -0.82 111.90 + 42. A(C 6,C 5,H 14) 105.16 -0.003648 1.83 106.99 + 43. A(C 4,C 5,H 14) 108.47 0.000356 0.26 108.73 + 44. A(C 4,C 5,C 6) 108.02 -0.000808 1.23 109.24 + 45. A(C 7,C 6,H 17) 108.75 -0.003327 0.46 109.22 + 46. A(C 5,C 6,H 17) 108.42 0.001550 -0.15 108.28 + 47. A(C 7,C 6,H 16) 111.81 -0.000473 0.06 111.87 + 48. A(C 5,C 6,H 16) 110.83 -0.000652 0.21 111.04 + 49. A(C 5,C 6,C 7) 106.27 -0.002658 2.01 108.28 + 50. A(H 16,C 6,H 17) 110.60 0.005251 -2.29 108.31 + 51. A(H 18,C 7,H 19) 107.66 0.006224 -1.60 106.06 + 52. A(C 2,C 7,C 6) 109.14 -0.003208 1.44 110.57 + 53. A(C 6,C 7,H 19) 108.54 -0.000272 0.13 108.67 + 54. A(C 2,C 7,H 19) 107.03 -0.004849 1.24 108.27 + 55. A(C 6,C 7,H 18) 112.58 0.000017 -0.18 112.40 + 56. A(C 2,C 7,H 18) 111.69 0.001910 -0.89 110.80 + 57. D(C 2,C 1,C 0,H 8) -179.72 0.000293 -0.03 -179.75 + 58. D(C 2,C 1,C 0,H 9) 0.05 0.000362 -0.05 -0.00 + 59. D(H 10,C 1,C 0,H 9) -179.70 -0.000507 0.14 -179.56 + 60. D(H 10,C 1,C 0,H 8) 0.53 -0.000577 0.16 0.69 + 61. D(C 3,C 2,C 1,H 10) 60.72 -0.000902 0.64 61.37 + 62. D(C 7,C 2,C 1,C 0) 119.66 -0.000665 -0.56 119.10 + 63. D(H 11,C 2,C 1,C 0) 3.70 0.004088 -2.28 1.42 + 64. D(C 3,C 2,C 1,C 0) -119.04 -0.001733 0.83 -118.21 + 65. D(C 7,C 2,C 1,H 10) -60.58 0.000166 -0.74 -61.32 + 66. D(C 4,C 3,C 2,H 11) 107.11 -0.002027 0.93 108.03 + 67. D(H 12,C 3,C 2,C 7) 170.76 -0.002056 0.44 171.20 + 68. D(H 12,C 3,C 2,C 1) 49.62 0.001843 -1.51 48.11 + 69. D(C 4,C 3,C 2,C 7) -10.37 -0.000855 0.22 -10.14 + 70. D(C 4,C 3,C 2,C 1) -131.51 0.003045 -1.72 -133.24 + 71. D(C 5,C 4,C 3,C 2) 0.31 -0.000759 -0.28 0.02 + 72. D(H 13,C 4,C 3,H 12) -0.15 -0.000241 -0.26 -0.41 + 73. D(H 13,C 4,C 3,C 2) -178.98 -0.001469 -0.04 -179.02 + 74. D(C 5,C 4,C 3,H 12) 179.14 0.000469 -0.50 178.64 + 75. D(H 14,C 5,C 4,H 13) -92.14 -0.004504 4.68 -87.47 + 76. D(H 14,C 5,C 4,C 3) 88.60 -0.005174 4.93 93.53 + 77. D(C 6,C 5,C 4,H 13) 154.36 -0.000017 1.84 156.20 + 78. D(H 15,C 5,C 4,C 3) -149.78 0.000674 1.90 -147.87 + 79. D(C 6,C 5,C 4,C 3) -24.89 -0.000687 2.10 -22.79 + 80. D(H 16,C 6,C 5,H 15) -54.91 -0.000146 -2.41 -57.32 + 81. D(H 16,C 6,C 5,H 14) 64.37 0.001769 -3.82 60.55 + 82. D(H 16,C 6,C 5,C 4) -179.95 0.000016 -2.16 -182.11 + 83. D(C 7,C 6,C 5,H 15) -176.58 0.002472 -3.77 -180.35 + 84. D(C 7,C 6,C 5,H 14) -57.30 0.004387 -5.18 -62.48 + 85. D(C 7,C 6,C 5,C 4) 58.38 0.002634 -3.52 54.86 + 86. D(C 6,C 7,C 2,C 3) 45.25 0.002977 -1.97 43.28 + 87. D(C 6,C 7,C 2,C 1) 167.58 0.001264 -1.07 166.52 + 88. D(H 18,C 7,C 6,H 17) -79.49 -0.004004 4.98 -74.51 + 89. D(H 18,C 7,C 6,H 16) 42.93 0.000015 2.44 45.37 + 90. D(C 2,C 7,C 6,H 17) 45.12 -0.003910 4.77 49.89 + 91. D(C 2,C 7,C 6,H 16) 167.54 0.000109 2.23 169.77 + 92. D(C 2,C 7,C 6,C 5) -71.41 -0.002672 3.73 -67.69 + 93. D(H 18,C 7,C 2,H 11) 50.08 -0.000942 -0.58 49.50 + 94. D(H 18,C 7,C 6,C 5) 163.98 -0.002767 3.93 167.91 + 95. D(H 18,C 7,C 2,C 3) 170.37 0.001999 -1.75 168.62 + 96. D(H 18,C 7,C 2,C 1) -67.29 0.000286 -0.85 -68.14 + 97. D(C 6,C 7,C 2,H 11) -75.05 0.000036 -0.79 -75.84 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.653 %) +Internal coordinates : 0.000 s ( 1.306 %) +B/P matrices and projection : 0.004 s (68.880 %) +Hessian update/contruction : 0.000 s ( 6.424 %) +Making the step : 0.001 s (17.129 %) +Converting the step to Cartesian: 0.000 s ( 1.125 %) +Storing new data : 0.000 s ( 0.327 %) +Checking convergence : 0.000 s ( 0.345 %) +Final printing : 0.000 s ( 3.756 %) +Total time : 0.006 s + +Time for energy+gradient : 4.417 s +Time for complete geometry iter : 5.032 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.194090 -0.337399 0.308111 + C 1.940173 0.020090 0.645543 + C 0.724365 -0.112092 -0.242220 + C 0.107476 1.244037 -0.529282 + C -1.214392 1.520982 -0.442584 + C -2.243464 0.490580 -0.041729 + C -1.681930 -0.921032 -0.321844 + C -0.330551 -1.050885 0.403952 + H 4.024531 -0.210197 1.019652 + H 3.390239 -0.765659 -0.689492 + H 1.740240 0.456667 1.642447 + H 1.051971 -0.578070 -1.201490 + H 0.805836 2.036004 -0.849723 + H -1.532297 2.547167 -0.695538 + H -2.409887 0.562195 1.057252 + H -3.218731 0.663568 -0.539892 + H -2.398360 -1.704681 -0.003720 + H -1.519821 -1.020158 -1.416659 + H 0.036475 -2.096805 0.431972 + H -0.465967 -0.744310 1.465245 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.035956 -0.637591 0.582245 + 1 C 6.0000 0 12.011 3.666396 0.037964 1.219900 + 2 C 6.0000 0 12.011 1.368851 -0.211823 -0.457730 + 3 C 6.0000 0 12.011 0.203101 2.350889 -1.000199 + 4 C 6.0000 0 12.011 -2.294868 2.874239 -0.836363 + 5 C 6.0000 0 12.011 -4.239532 0.927062 -0.078856 + 6 C 6.0000 0 12.011 -3.178386 -1.740499 -0.608197 + 7 C 6.0000 0 12.011 -0.624651 -1.985885 0.763359 + 8 H 1.0000 0 1.008 7.605261 -0.397214 1.926863 + 9 H 1.0000 0 1.008 6.406623 -1.446886 -1.302951 + 10 H 1.0000 0 1.008 3.288577 0.862975 3.103774 + 11 H 1.0000 0 1.008 1.987937 -1.092395 -2.270488 + 12 H 1.0000 0 1.008 1.522810 3.847490 -1.605744 + 13 H 1.0000 0 1.008 -2.895621 4.813449 -1.314376 + 14 H 1.0000 0 1.008 -4.554027 1.062394 1.997916 + 15 H 1.0000 0 1.008 -6.082520 1.253962 -1.020248 + 16 H 1.0000 0 1.008 -4.532243 -3.221379 -0.007030 + 17 H 1.0000 0 1.008 -2.872046 -1.927820 -2.677098 + 18 H 1.0000 0 1.008 0.068928 -3.962386 0.816309 + 19 H 1.0000 0 1.008 -0.880550 -1.406543 2.768911 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.346835680337 0.00000000 0.00000000 + C 2 1 0 1.511220056199 125.35376890 0.00000000 + C 3 2 1 1.517247891549 111.10457594 241.75984328 + C 4 3 2 1.353347933412 124.60475576 226.78604015 + C 5 4 3 1.510430930128 122.87871545 0.03187161 + C 6 5 4 1.544808854109 109.12279180 337.20191158 + C 7 6 5 1.539437047246 108.10023635 54.83762936 + H 1 2 3 1.100955313672 120.64149653 180.25139307 + H 1 2 3 1.103219305671 119.67762632 0.00000000 + H 2 1 3 1.106521291952 119.91155058 180.43325972 + H 3 2 1 1.115643722521 107.78198406 1.44918096 + H 4 3 2 1.103449602393 116.04806366 48.12598348 + H 5 4 3 1.103678329386 117.18902550 180.98791174 + H 6 5 4 1.113815173090 108.65045673 93.50913536 + H 6 5 4 1.108709958407 111.93928359 212.15680757 + H 7 6 5 1.108413000855 111.04186720 177.90148396 + H 7 6 5 1.111182336561 108.25228989 296.66127608 + H 8 7 6 1.108801769787 112.46110086 167.93309895 + H 8 7 6 1.112953897959 108.63506442 50.89318278 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.545150583231 0.00000000 0.00000000 + C 2 1 0 2.855792034305 125.35376890 0.00000000 + C 3 2 1 2.867182992298 111.10457594 241.75984328 + C 4 3 2 2.557456958056 124.60475576 226.78604015 + C 5 4 3 2.854300802147 122.87871545 0.03187161 + C 6 5 4 2.919265663522 109.12279180 337.20191158 + C 7 6 5 2.909114419707 108.10023635 54.83762936 + H 1 2 3 2.080504028526 120.64149653 180.25139307 + H 1 2 3 2.084782353372 119.67762632 0.00000000 + H 2 1 3 2.091022203142 119.91155058 180.43325972 + H 3 2 1 2.108261098594 107.78198406 1.44918096 + H 4 3 2 2.085217551108 116.04806366 48.12598348 + H 5 4 3 2.085649782483 117.18902550 180.98791174 + H 6 5 4 2.104805640947 108.65045673 93.50913536 + H 6 5 4 2.095158183340 111.93928359 212.15680757 + H 7 6 5 2.094597014893 111.04186720 177.90148396 + H 7 6 5 2.099830300951 108.25228989 296.66127608 + H 8 7 6 2.095331681704 112.46110086 167.93309895 + H 8 7 6 2.103178066822 108.63506442 50.89318278 + + + + ************************************************************ + * 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 ... 3363 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8735 + la=0 lb=0: 1121 shell pairs + la=1 lb=0: 1258 shell pairs + la=1 lb=1: 381 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.85 + MB left = 4088.15 + 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= 358.000473370723 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.122e-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 ... 86393 +Total number of batches ... 1361 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4320 +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: 22.4 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 -311.3780587116606284 0.00e+00 7.32e-04 5.60e-03 1.75e-02 0.700 0.1 + 2 -311.3787080166914620 -6.49e-04 6.62e-04 5.07e-03 1.35e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3792029480468955 -4.95e-04 5.06e-04 3.82e-03 9.80e-03 0.700 0.1 + 4 -311.3795529915513498 -3.50e-04 1.24e-03 9.16e-03 6.96e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3803725975402585 -8.20e-04 4.65e-05 2.22e-04 1.06e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3803729647036107 -3.67e-07 3.94e-05 1.91e-04 4.06e-05 0.1 + 7 -311.3803729602408339 4.46e-09 1.81e-05 1.42e-04 4.29e-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 : -311.38037308172625 Eh -8473.09072 eV + +Components: +Nuclear Repulsion : 358.00047337072294 Eh 9741.68814 eV +Electronic Energy : -669.38084645244908 Eh -18214.77885 eV +One Electron Energy: -1127.89059661800479 Eh -30691.46346 eV +Two Electron Energy: 458.50975016555566 Eh 12476.68460 eV + +Virial components: +Potential Energy : -618.88156442804348 Eh -16840.62353 eV +Kinetic Energy : 307.50119134631717 Eh 8367.53281 eV +Virial Ratio : 2.01261517628086 + +DFT components: +N(Alpha) : 30.000047257701 electrons +N(Beta) : 30.000047257701 electrons +N(Total) : 60.000094515402 electrons +E(X) : -45.322272961934 Eh +E(C) : -1.966267095465 Eh +E(XC) : -47.288540057399 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.4628e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4220e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8107e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0606e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2945e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.0037e-05 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: 10.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018603024 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.398976105403 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000503883 -0.000069945 0.000047383 + 2 C : 0.000428720 -0.000010187 0.000165342 + 3 C : 0.000179835 -0.000052697 -0.000061733 + 4 C : 0.000027911 0.000363815 -0.000166270 + 5 C : -0.000249315 0.000394380 -0.000113792 + 6 C : -0.000405243 0.000077247 0.000029002 + 7 C : -0.000310338 -0.000263810 -0.000061793 + 8 C : -0.000101537 -0.000321466 0.000126854 + 9 H : 0.000078169 -0.000006858 0.000017802 + 10 H : 0.000116178 -0.000022389 -0.000006489 + 11 H : 0.000117407 0.000012867 0.000083008 + 12 H : 0.000076003 -0.000026402 -0.000047432 + 13 H : 0.000024495 0.000139448 -0.000062311 + 14 H : -0.000042681 0.000123221 -0.000027373 + 15 H : -0.000114800 0.000028916 0.000032942 + 16 H : -0.000110043 0.000025969 -0.000012465 + 17 H : -0.000086411 -0.000090593 0.000000701 + 18 H : -0.000080095 -0.000071866 -0.000040369 + 19 H : -0.000023798 -0.000148889 0.000027851 + 20 H : -0.000028340 -0.000080762 0.000069142 + +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 ... 0.0012479715 +RMS gradient ... 0.0001611124 +MAX gradient ... 0.0005038832 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.007003184 -0.001657489 -0.001852358 + 2 C : -0.001044637 -0.000462922 0.002146122 + 3 C : 0.002625239 0.004954833 -0.006241375 + 4 C : 0.002055523 0.000005901 0.003108238 + 5 C : -0.005357226 -0.000889515 0.000307054 + 6 C : -0.007733013 0.005619442 0.000838432 + 7 C : -0.000872156 -0.006700252 -0.003720151 + 8 C : 0.001574315 -0.001695043 0.003181068 + 9 H : -0.001642265 0.001071508 0.002173278 + 10 H : -0.003225170 0.000236089 -0.001037437 + 11 H : -0.000665578 0.000096050 -0.000189623 + 12 H : -0.000609512 -0.002158738 0.001063230 + 13 H : 0.000021173 -0.000085182 -0.000044778 + 14 H : 0.002837031 0.000454031 -0.001844380 + 15 H : 0.005066302 -0.002508070 0.000098522 + 16 H : -0.000074249 -0.000652121 0.000462793 + 17 H : -0.000329745 0.000560332 -0.000384869 + 18 H : 0.001378831 0.003095792 0.000404226 + 19 H : -0.001162744 -0.000195558 0.002158677 + 20 H : 0.000154696 0.000910914 -0.000626671 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000549512 -0.0000688383 0.0002110508 + +Norm of the Cartesian gradient ... 0.0207989234 +RMS gradient ... 0.0026851295 +MAX gradient ... 0.0077330126 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.495 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.4%) +RI-J Coulomb gradient .... 0.106 sec ( 21.4%) +XC gradient .... 0.340 sec ( 68.8%) + +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 .... -311.398976105 Eh +Current gradient norm .... 0.020798923 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 .... 0.945552209 +Lowest eigenvalues of augmented Hessian: + -0.002931885 0.014250315 0.015702470 0.019710944 0.024843522 +Length of the computed step .... 0.344212046 +The final length of the internal step .... 0.344212046 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0349494381 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0552243151 RMS(Int)= 0.0351946947 + Iter 5: RMS(Cart)= 0.0000000954 RMS(Int)= 0.0000000821 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001639630 +Previously predicted energy change .... -0.003273823 +Actually observed energy change .... -0.004082408 +Ratio of predicted to observed change .... 1.246985206 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0040824083 0.0000050000 NO + RMS gradient 0.0013421496 0.0001000000 NO + MAX gradient 0.0043703034 0.0003000000 NO + RMS step 0.0349494381 0.0020000000 NO + MAX step 0.1039202342 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0068 Max(Angles) 1.90 + Max(Dihed) 5.95 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3468 0.002264 -0.0011 1.3457 + 2. B(C 2,C 1) 1.5112 0.001003 -0.0003 1.5109 + 3. B(C 3,C 2) 1.5172 -0.000801 0.0039 1.5211 + 4. B(C 4,C 3) 1.3533 0.002495 -0.0025 1.3508 + 5. B(C 5,C 4) 1.5104 0.000488 0.0018 1.5122 + 6. B(C 6,C 5) 1.5448 0.003599 -0.0068 1.5380 + 7. B(C 7,C 2) 1.5530 0.002775 -0.0028 1.5501 + 8. B(C 7,C 6) 1.5394 0.003277 -0.0054 1.5340 + 9. B(H 8,C 0) 1.1010 0.000288 0.0007 1.1016 + 10. B(H 9,C 0) 1.1032 0.000276 0.0010 1.1042 + 11. B(H 10,C 1) 1.1065 -0.000014 0.0003 1.1068 + 12. B(H 11,C 2) 1.1156 -0.000191 0.0002 1.1159 + 13. B(H 12,C 3) 1.1034 -0.000034 -0.0001 1.1033 + 14. B(H 13,C 4) 1.1037 0.000028 -0.0001 1.1036 + 15. B(H 14,C 5) 1.1138 -0.000820 0.0017 1.1155 + 16. B(H 15,C 5) 1.1087 -0.000245 0.0014 1.1101 + 17. B(H 16,C 6) 1.1084 -0.000294 0.0009 1.1093 + 18. B(H 17,C 6) 1.1112 -0.000474 0.0014 1.1126 + 19. B(H 18,C 7) 1.1088 -0.000146 0.0010 1.1098 + 20. B(H 19,C 7) 1.1130 -0.000366 0.0007 1.1137 + 21. A(C 1,C 0,H 8) 120.64 -0.001682 0.74 121.38 + 22. A(H 8,C 0,H 9) 119.68 0.004370 -1.82 117.86 + 23. A(C 1,C 0,H 9) 119.68 -0.002688 1.08 120.75 + 24. A(C 0,C 1,H 10) 119.91 0.000871 -0.35 119.57 + 25. A(C 0,C 1,C 2) 125.35 -0.000285 0.22 125.57 + 26. A(C 2,C 1,H 10) 114.73 -0.000585 0.13 114.86 + 27. A(C 3,C 2,C 7) 110.05 -0.000383 0.70 110.75 + 28. A(C 1,C 2,C 3) 111.10 0.000242 -0.32 110.78 + 29. A(C 7,C 2,H 11) 107.74 -0.001246 0.94 108.68 + 30. A(C 1,C 2,C 7) 110.79 -0.000703 0.77 111.56 + 31. A(C 1,C 2,H 11) 107.78 0.000289 -0.53 107.25 + 32. A(C 3,C 2,H 11) 109.27 0.001813 -1.55 107.72 + 33. A(C 2,C 3,C 4) 124.60 0.000891 -0.21 124.40 + 34. A(C 4,C 3,H 12) 119.33 -0.000372 0.04 119.37 + 35. A(C 2,C 3,H 12) 116.05 -0.000514 0.16 116.21 + 36. A(C 5,C 4,H 13) 119.93 0.003192 -1.34 118.58 + 37. A(C 3,C 4,H 13) 117.19 -0.003345 1.13 118.32 + 38. A(C 3,C 4,C 5) 122.88 0.000154 0.21 123.09 + 39. A(H 14,C 5,H 15) 107.57 0.001750 -1.82 105.75 + 40. A(C 6,C 5,H 15) 112.39 0.000118 -0.53 111.86 + 41. A(C 4,C 5,H 15) 111.94 0.000790 -1.06 110.88 + 42. A(C 6,C 5,H 14) 106.98 -0.002109 1.90 108.88 + 43. A(C 4,C 5,H 14) 108.65 0.000096 0.36 109.01 + 44. A(C 4,C 5,C 6) 109.12 -0.000741 1.37 110.49 + 45. A(C 7,C 6,H 17) 109.20 -0.001065 0.31 109.51 + 46. A(C 5,C 6,H 17) 108.25 -0.000001 0.29 108.54 + 47. A(C 7,C 6,H 16) 111.87 0.000139 -0.40 111.47 + 48. A(C 5,C 6,H 16) 111.04 -0.000545 -0.03 111.01 + 49. A(C 5,C 6,C 7) 108.10 -0.000671 1.81 109.91 + 50. A(H 16,C 6,H 17) 108.30 0.002111 -1.87 106.43 + 51. A(H 18,C 7,H 19) 106.02 0.001361 -0.75 105.27 + 52. A(C 2,C 7,C 6) 110.43 -0.000795 1.12 111.55 + 53. A(C 6,C 7,H 19) 108.64 -0.000160 0.20 108.83 + 54. A(C 2,C 7,H 19) 108.23 -0.001196 0.81 109.04 + 55. A(C 6,C 7,H 18) 112.46 0.000098 -0.36 112.10 + 56. A(C 2,C 7,H 18) 110.85 0.000701 -1.00 109.85 + 57. D(C 2,C 1,C 0,H 8) -179.75 0.000215 -0.15 -179.89 + 58. D(C 2,C 1,C 0,H 9) 0.00 0.000191 -0.08 -0.08 + 59. D(H 10,C 1,C 0,H 9) -179.57 -0.000100 -0.12 -179.69 + 60. D(H 10,C 1,C 0,H 8) 0.68 -0.000076 -0.18 0.50 + 61. D(C 3,C 2,C 1,H 10) 61.35 -0.000544 0.43 61.78 + 62. D(C 7,C 2,C 1,C 0) 119.10 -0.000012 -0.82 118.29 + 63. D(H 11,C 2,C 1,C 0) 1.45 0.001714 -2.06 -0.61 + 64. D(C 3,C 2,C 1,C 0) -118.24 -0.000827 0.40 -117.84 + 65. D(C 7,C 2,C 1,H 10) -61.31 0.000271 -0.78 -62.09 + 66. D(C 4,C 3,C 2,H 11) 107.99 -0.000878 0.73 108.72 + 67. D(H 12,C 3,C 2,C 7) 171.21 -0.000497 -0.40 170.81 + 68. D(H 12,C 3,C 2,C 1) 48.13 0.000500 -1.64 46.49 + 69. D(C 4,C 3,C 2,C 7) -10.13 -0.000223 0.08 -10.05 + 70. D(C 4,C 3,C 2,C 1) -133.21 0.000774 -1.16 -134.38 + 71. D(C 5,C 4,C 3,C 2) 0.03 -0.000259 -0.75 -0.72 + 72. D(H 13,C 4,C 3,H 12) -0.39 -0.000123 -0.33 -0.72 + 73. D(H 13,C 4,C 3,C 2) -179.01 -0.000405 -0.82 -179.84 + 74. D(C 5,C 4,C 3,H 12) 178.65 0.000022 -0.26 178.39 + 75. D(H 14,C 5,C 4,H 13) -87.47 -0.002884 5.95 -81.52 + 76. D(H 14,C 5,C 4,C 3) 93.51 -0.002972 5.85 99.36 + 77. D(C 6,C 5,C 4,H 13) 156.22 -0.000017 2.84 159.06 + 78. D(H 15,C 5,C 4,C 3) -147.84 -0.000269 3.13 -144.71 + 79. D(C 6,C 5,C 4,C 3) -22.80 -0.000105 2.74 -20.06 + 80. D(H 16,C 6,C 5,H 15) -57.31 0.000642 -3.89 -61.20 + 81. D(H 16,C 6,C 5,H 14) 60.53 0.001520 -5.19 55.34 + 82. D(H 16,C 6,C 5,C 4) 177.90 0.000088 -3.18 174.72 + 83. D(C 7,C 6,C 5,H 15) 179.62 0.001269 -4.57 175.05 + 84. D(C 7,C 6,C 5,H 14) -62.53 0.002146 -5.88 -68.41 + 85. D(C 7,C 6,C 5,C 4) 54.84 0.000715 -3.86 50.98 + 86. D(C 6,C 7,C 2,C 3) 43.25 0.000915 -1.55 41.70 + 87. D(C 6,C 7,C 2,C 1) 166.51 0.000475 -0.98 165.54 + 88. D(H 18,C 7,C 6,H 17) -74.50 -0.002539 5.86 -68.64 + 89. D(H 18,C 7,C 6,H 16) 45.37 -0.000519 3.46 48.83 + 90. D(C 2,C 7,C 6,H 17) 49.90 -0.002151 5.16 55.07 + 91. D(C 2,C 7,C 6,H 16) 169.77 -0.000131 2.76 172.53 + 92. D(C 2,C 7,C 6,C 5) -67.66 -0.001185 3.70 -63.96 + 93. D(H 18,C 7,C 2,H 11) 49.51 -0.000258 -0.97 48.54 + 94. D(H 18,C 7,C 6,C 5) 167.93 -0.001573 4.40 172.33 + 95. D(H 18,C 7,C 2,C 3) 168.57 0.000970 -1.89 166.68 + 96. D(H 18,C 7,C 2,C 1) -68.16 0.000530 -1.31 -69.48 + 97. D(C 6,C 7,C 2,H 11) -75.81 -0.000313 -0.63 -76.44 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.851 %) +Internal coordinates : 0.000 s ( 1.232 %) +B/P matrices and projection : 0.002 s (44.858 %) +Hessian update/contruction : 0.000 s (11.069 %) +Making the step : 0.001 s (24.154 %) +Converting the step to Cartesian: 0.000 s ( 1.322 %) +Storing new data : 0.000 s ( 0.471 %) +Checking convergence : 0.000 s ( 0.426 %) +Final printing : 0.001 s (15.572 %) +Total time : 0.004 s + +Time for energy+gradient : 4.092 s +Time for complete geometry iter : 4.719 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.199260 -0.334581 0.301540 + C 1.947970 0.021484 0.645813 + C 0.724040 -0.111135 -0.230063 + C 0.114344 1.253095 -0.515888 + C -1.205761 1.529859 -0.437618 + C -2.244114 0.495130 -0.066098 + C -1.690584 -0.922100 -0.289481 + C -0.327360 -1.060382 0.399576 + H 4.043662 -0.208529 0.997742 + H 3.410003 -0.767167 -0.692300 + H 1.759860 0.458079 1.645304 + H 1.059307 -0.543405 -1.202666 + H 0.817321 2.047843 -0.818355 + H -1.540867 2.555457 -0.669398 + H -2.503619 0.614768 1.012157 + H -3.189128 0.663456 -0.623775 + H -2.406708 -1.690404 0.067398 + H -1.572049 -1.087066 -1.383353 + H 0.047438 -2.104784 0.380968 + H -0.443017 -0.809615 1.478496 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.045725 -0.632267 0.569829 + 1 C 6.0000 0 12.011 3.681130 0.040598 1.220410 + 2 C 6.0000 0 12.011 1.368238 -0.210015 -0.434756 + 3 C 6.0000 0 12.011 0.216079 2.368007 -0.974886 + 4 C 6.0000 0 12.011 -2.278558 2.891015 -0.826978 + 5 C 6.0000 0 12.011 -4.240761 0.935660 -0.124906 + 6 C 6.0000 0 12.011 -3.194741 -1.742516 -0.547039 + 7 C 6.0000 0 12.011 -0.618620 -2.003831 0.755088 + 8 H 1.0000 0 1.008 7.641413 -0.394063 1.885459 + 9 H 1.0000 0 1.008 6.443971 -1.449735 -1.308257 + 10 H 1.0000 0 1.008 3.325653 0.865645 3.109174 + 11 H 1.0000 0 1.008 2.001800 -1.026887 -2.272709 + 12 H 1.0000 0 1.008 1.544513 3.869862 -1.546467 + 13 H 1.0000 0 1.008 -2.911817 4.829113 -1.264980 + 14 H 1.0000 0 1.008 -4.731154 1.161743 1.912700 + 15 H 1.0000 0 1.008 -6.026578 1.253751 -1.178764 + 16 H 1.0000 0 1.008 -4.548020 -3.194400 0.127364 + 17 H 1.0000 0 1.008 -2.970743 -2.054258 -2.614159 + 18 H 1.0000 0 1.008 0.089645 -3.977466 0.719926 + 19 H 1.0000 0 1.008 -0.837180 -1.529951 2.793952 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.345745731317 0.00000000 0.00000000 + C 2 1 0 1.510877939151 125.56962319 0.00000000 + C 3 2 1 1.521364284160 110.78406938 242.13734705 + C 4 3 2 1.351074629959 124.35897521 225.63318363 + C 5 4 3 1.512239722781 123.02204445 359.29627933 + C 6 5 4 1.537802085340 110.34968907 339.93364239 + C 7 6 5 1.533721250908 109.74076773 50.97264631 + H 1 2 3 1.101635086984 121.38268081 180.10611040 + H 1 2 3 1.104201583244 120.75504436 359.91818907 + H 2 1 3 1.106789333000 119.56592190 180.39411403 + H 3 2 1 1.115892959573 107.21092667 359.39523905 + H 4 3 2 1.103307301626 116.23755960 46.49344628 + H 5 4 3 1.103570473954 118.35300780 180.16274983 + H 6 5 4 1.115477201994 108.89467690 99.34425935 + H 6 5 4 1.110130433238 110.93695219 215.31839942 + H 7 6 5 1.109273435296 111.05136243 174.73308946 + H 7 6 5 1.112574721927 108.53100599 291.35844206 + H 8 7 6 1.109773368243 112.17883620 172.33522783 + H 8 7 6 1.113700638019 108.82231153 56.27824920 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.543090878083 0.00000000 0.00000000 + C 2 1 0 2.855145526780 125.56962319 0.00000000 + C 3 2 1 2.874961846992 110.78406938 242.13734705 + C 4 3 2 2.553161037112 124.35897521 225.63318363 + C 5 4 3 2.857718924893 123.02204445 359.29627933 + C 6 5 4 2.906024789465 110.34968907 339.93364239 + C 7 6 5 2.898313129991 109.74076773 50.97264631 + H 1 2 3 2.081788613918 121.38268081 180.10611040 + H 1 2 3 2.086638588974 120.75504436 359.91818907 + H 2 1 3 2.091528727316 119.56592190 180.39411403 + H 3 2 1 2.108732088363 107.21092667 359.39523905 + H 4 3 2 2.084948641629 116.23755960 46.49344628 + H 5 4 3 2.085445965254 118.35300780 180.16274983 + H 6 5 4 2.107946420401 108.89467690 99.34425935 + H 6 5 4 2.097842491752 110.93695219 215.31839942 + H 7 6 5 2.096223000344 111.05136243 174.73308946 + H 7 6 5 2.102461527966 108.53100599 291.35844206 + H 8 7 6 2.097167736698 112.17883620 172.33522783 + H 8 7 6 2.104589201029 108.82231153 56.27824920 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8723 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1258 shell pairs + la=1 lb=1: 380 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.446236992177 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.932e-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 ... 86416 +Total number of batches ... 1358 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4321 +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: 22.4 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 -311.3799738429196964 0.00e+00 6.94e-04 6.32e-03 2.02e-02 0.700 0.1 + 2 -311.3806540599246659 -6.80e-04 6.32e-04 5.73e-03 1.57e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3811746205115583 -5.21e-04 4.86e-04 4.33e-03 1.14e-02 0.700 0.1 + 4 -311.3815433318262080 -3.69e-04 1.19e-03 1.04e-02 8.07e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3824066247935320 -8.63e-04 4.35e-05 2.25e-04 1.24e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3824070102872952 -3.85e-07 3.58e-05 1.90e-04 4.06e-05 0.1 + 7 -311.3824070633598353 -5.31e-08 1.55e-05 1.01e-04 2.56e-05 0.1 + 8 -311.3824071059207768 -4.26e-08 1.07e-05 5.36e-05 1.45e-05 0.1 + 9 -311.3824071142909702 -8.37e-09 5.16e-06 5.62e-05 1.63e-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 : -311.38240711195732 Eh -8473.14606 eV + +Components: +Nuclear Repulsion : 357.44623699217681 Eh 9726.60660 eV +Electronic Energy : -668.82864410413413 Eh -18199.75266 eV +One Electron Energy: -1126.78787669444318 Eh -30661.45692 eV +Two Electron Energy: 457.95923259030911 Eh 12461.70426 eV + +Virial components: +Potential Energy : -618.88236891342649 Eh -16840.64542 eV +Kinetic Energy : 307.49996180146911 Eh 8367.49936 eV +Virial Ratio : 2.01262583997651 + +DFT components: +N(Alpha) : 30.000023580011 electrons +N(Beta) : 30.000023580011 electrons +N(Total) : 60.000047160022 electrons +E(X) : -45.322856049758 Eh +E(C) : -1.965889113992 Eh +E(XC) : -47.288745163750 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3702e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6172e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1574e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2445e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6335e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1416e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018531250 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.400938362382 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000502646 -0.000069627 0.000045410 + 2 C : 0.000425109 -0.000008909 0.000163142 + 3 C : 0.000180732 -0.000051067 -0.000058558 + 4 C : 0.000033217 0.000368806 -0.000163147 + 5 C : -0.000247764 0.000400038 -0.000113798 + 6 C : -0.000408480 0.000081270 0.000019163 + 7 C : -0.000313925 -0.000268238 -0.000055386 + 8 C : -0.000097216 -0.000330367 0.000124250 + 9 H : 0.000078126 -0.000007004 0.000017329 + 10 H : 0.000115591 -0.000022504 -0.000007355 + 11 H : 0.000115788 0.000012907 0.000082557 + 12 H : 0.000076523 -0.000024090 -0.000047242 + 13 H : 0.000023720 0.000138464 -0.000059907 + 14 H : -0.000042393 0.000121539 -0.000025891 + 15 H : -0.000114269 0.000031126 0.000033328 + 16 H : -0.000108496 0.000025674 -0.000015436 + 17 H : -0.000085624 -0.000089081 0.000004264 + 18 H : -0.000081406 -0.000076329 -0.000041119 + 19 H : -0.000024475 -0.000147727 0.000025072 + 20 H : -0.000027406 -0.000084882 0.000073323 + +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 ... 0.0012525263 +RMS gradient ... 0.0001617004 +MAX gradient ... 0.0005026459 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003139494 -0.000456135 -0.000410718 + 2 C : -0.000212252 0.000000349 0.000261514 + 3 C : 0.001714962 -0.000121423 -0.001513918 + 4 C : 0.001266026 0.001034215 0.000853121 + 5 C : -0.001426354 0.001308844 -0.000480783 + 6 C : -0.004484267 0.000781480 -0.000720596 + 7 C : 0.000635551 -0.002301853 0.000887367 + 8 C : -0.000847316 0.000141955 0.000157892 + 9 H : -0.000204967 0.000296790 0.000900785 + 10 H : -0.000909220 -0.000121136 -0.000814149 + 11 H : -0.000419461 0.000146267 -0.000070284 + 12 H : 0.000246911 0.000116438 0.000312226 + 13 H : -0.000298767 0.000135894 -0.000153200 + 14 H : 0.001141383 0.000122165 -0.000957515 + 15 H : 0.001936986 -0.000819224 0.000278415 + 16 H : -0.000416116 0.000132159 0.000988855 + 17 H : -0.000355737 -0.000118933 -0.001543811 + 18 H : -0.000263034 0.000880049 -0.000074257 + 19 H : -0.000076851 -0.000225798 0.001973923 + 20 H : -0.000166970 -0.000932104 0.000125132 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001963586 0.0001456597 0.0000780434 + +Norm of the Cartesian gradient ... 0.0083999066 +RMS gradient ... 0.0010844233 +MAX gradient ... 0.0044842672 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.495 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.4%) +RI-J Coulomb gradient .... 0.105 sec ( 21.2%) +XC gradient .... 0.341 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 .... -311.400938362 Eh +Current gradient norm .... 0.008399907 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 .... 0.971710007 +Lowest eigenvalues of augmented Hessian: + -0.000830346 0.011932395 0.014284146 0.017276067 0.024800043 +Length of the computed step .... 0.243053155 +The final length of the internal step .... 0.243053155 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0246783088 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0369274310 RMS(Int)= 0.6369145084 + Iter 5: RMS(Cart)= 0.0000000093 RMS(Int)= 0.0000000080 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000439699 +Previously predicted energy change .... -0.001639630 +Actually observed energy change .... -0.001962257 +Ratio of predicted to observed change .... 1.196767864 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0019622570 0.0000050000 NO + RMS gradient 0.0007374585 0.0001000000 NO + MAX gradient 0.0028294727 0.0003000000 NO + RMS step 0.0246783088 0.0020000000 NO + MAX step 0.0747985378 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0055 Max(Angles) 1.02 + Max(Dihed) 4.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3457 0.002039 -0.0020 1.3438 + 2. B(C 2,C 1) 1.5109 0.001043 -0.0015 1.5094 + 3. B(C 3,C 2) 1.5214 0.001346 -0.0015 1.5199 + 4. B(C 4,C 3) 1.3511 0.001730 -0.0024 1.3487 + 5. B(C 5,C 4) 1.5122 0.002253 -0.0026 1.5096 + 6. B(C 6,C 5) 1.5378 0.001946 -0.0045 1.5333 + 7. B(C 7,C 2) 1.5501 0.002829 -0.0055 1.5446 + 8. B(C 7,C 6) 1.5337 0.001667 -0.0037 1.5300 + 9. B(H 8,C 0) 1.1016 0.000447 -0.0004 1.1012 + 10. B(H 9,C 0) 1.1042 0.000605 -0.0006 1.1036 + 11. B(H 10,C 1) 1.1068 0.000066 -0.0000 1.1068 + 12. B(H 11,C 2) 1.1159 -0.000244 0.0006 1.1165 + 13. B(H 12,C 3) 1.1033 -0.000050 0.0000 1.1033 + 14. B(H 13,C 4) 1.1036 -0.000032 0.0000 1.1036 + 15. B(H 14,C 5) 1.1155 -0.000270 0.0008 1.1163 + 16. B(H 15,C 5) 1.1101 -0.000122 0.0008 1.1109 + 17. B(H 16,C 6) 1.1093 -0.000187 0.0006 1.1099 + 18. B(H 17,C 6) 1.1126 -0.000082 0.0005 1.1131 + 19. B(H 18,C 7) 1.1098 0.000154 0.0000 1.1098 + 20. B(H 19,C 7) 1.1137 -0.000074 0.0003 1.1140 + 21. A(C 1,C 0,H 8) 121.38 -0.000452 0.35 121.73 + 22. A(H 8,C 0,H 9) 117.86 0.001336 -0.89 116.98 + 23. A(C 1,C 0,H 9) 120.76 -0.000885 0.54 121.29 + 24. A(C 0,C 1,H 10) 119.57 0.000192 -0.16 119.40 + 25. A(C 0,C 1,C 2) 125.57 0.000526 -0.03 125.54 + 26. A(C 2,C 1,H 10) 114.86 -0.000718 0.19 115.05 + 27. A(C 3,C 2,C 7) 110.71 -0.000627 0.39 111.10 + 28. A(C 1,C 2,C 3) 110.78 0.000080 -0.20 110.59 + 29. A(C 7,C 2,H 11) 108.70 0.000161 0.26 108.96 + 30. A(C 1,C 2,C 7) 111.58 0.000634 0.01 111.58 + 31. A(C 1,C 2,H 11) 107.21 -0.000500 -0.05 107.16 + 32. A(C 3,C 2,H 11) 107.70 0.000249 -0.49 107.21 + 33. A(C 2,C 3,C 4) 124.36 0.000464 -0.16 124.20 + 34. A(C 4,C 3,H 12) 119.40 -0.000574 0.14 119.54 + 35. A(C 2,C 3,H 12) 116.24 0.000108 0.03 116.26 + 36. A(C 5,C 4,H 13) 118.62 0.001251 -0.76 117.86 + 37. A(C 3,C 4,H 13) 118.35 -0.001407 0.61 118.96 + 38. A(C 3,C 4,C 5) 123.02 0.000155 0.15 123.17 + 39. A(H 14,C 5,H 15) 105.74 0.000200 -0.80 104.94 + 40. A(C 6,C 5,H 15) 111.91 0.000636 -0.60 111.31 + 41. A(C 4,C 5,H 15) 110.94 0.000297 -0.72 110.22 + 42. A(C 6,C 5,H 14) 108.84 -0.000683 1.02 109.87 + 43. A(C 4,C 5,H 14) 108.89 -0.000011 0.25 109.15 + 44. A(C 4,C 5,C 6) 110.35 -0.000448 0.89 111.24 + 45. A(C 7,C 6,H 17) 109.49 0.000483 -0.01 109.48 + 46. A(C 5,C 6,H 17) 108.53 -0.000517 0.33 108.86 + 47. A(C 7,C 6,H 16) 111.52 0.000272 -0.50 111.02 + 48. A(C 5,C 6,H 16) 111.05 -0.000148 -0.21 110.84 + 49. A(C 5,C 6,C 7) 109.74 0.000079 0.97 110.71 + 50. A(H 16,C 6,H 17) 106.40 -0.000189 -0.59 105.81 + 51. A(H 18,C 7,H 19) 105.26 -0.001338 0.22 105.48 + 52. A(C 2,C 7,C 6) 111.42 0.000296 0.43 111.85 + 53. A(C 6,C 7,H 19) 108.82 -0.000117 0.16 108.99 + 54. A(C 2,C 7,H 19) 109.03 0.001008 0.08 109.10 + 55. A(C 6,C 7,H 18) 112.18 0.000195 -0.38 111.80 + 56. A(C 2,C 7,H 18) 109.90 -0.000098 -0.53 109.37 + 57. D(C 2,C 1,C 0,H 8) -179.89 0.000037 -0.07 -179.96 + 58. D(C 2,C 1,C 0,H 9) -0.08 -0.000011 0.02 -0.06 + 59. D(H 10,C 1,C 0,H 9) -179.69 0.000081 -0.18 -179.86 + 60. D(H 10,C 1,C 0,H 8) 0.50 0.000129 -0.27 0.23 + 61. D(C 3,C 2,C 1,H 10) 61.76 -0.000120 -0.03 61.73 + 62. D(C 7,C 2,C 1,C 0) 118.30 0.000262 -0.61 117.69 + 63. D(H 11,C 2,C 1,C 0) -0.60 0.000015 -0.90 -1.50 + 64. D(C 3,C 2,C 1,C 0) -117.86 -0.000034 -0.21 -118.08 + 65. D(C 7,C 2,C 1,H 10) -62.08 0.000176 -0.43 -62.50 + 66. D(C 4,C 3,C 2,H 11) 108.68 0.000165 -0.07 108.61 + 67. D(H 12,C 3,C 2,C 7) 170.82 0.000288 -0.98 169.85 + 68. D(H 12,C 3,C 2,C 1) 46.49 -0.000135 -1.14 45.35 + 69. D(C 4,C 3,C 2,C 7) -10.04 0.000177 -0.32 -10.35 + 70. D(C 4,C 3,C 2,C 1) -134.37 -0.000246 -0.48 -134.85 + 71. D(C 5,C 4,C 3,C 2) -0.70 0.000031 -0.84 -1.55 + 72. D(H 13,C 4,C 3,H 12) -0.72 -0.000025 -0.18 -0.91 + 73. D(H 13,C 4,C 3,C 2) -179.84 0.000083 -0.86 -180.70 + 74. D(C 5,C 4,C 3,H 12) 178.41 -0.000078 -0.16 178.25 + 75. D(H 14,C 5,C 4,H 13) -81.52 -0.001230 4.29 -77.24 + 76. D(H 14,C 5,C 4,C 3) 99.34 -0.001156 4.26 103.60 + 77. D(C 6,C 5,C 4,H 13) 159.06 -0.000117 2.42 161.49 + 78. D(H 15,C 5,C 4,C 3) -144.68 -0.000751 3.02 -141.66 + 79. D(C 6,C 5,C 4,C 3) -20.07 -0.000042 2.39 -17.67 + 80. D(H 16,C 6,C 5,H 15) -61.21 0.000835 -3.55 -64.76 + 81. D(H 16,C 6,C 5,H 14) 55.29 0.001027 -4.23 51.06 + 82. D(H 16,C 6,C 5,C 4) 174.73 0.000322 -2.87 171.87 + 83. D(C 7,C 6,C 5,H 15) 175.03 0.000534 -3.48 171.55 + 84. D(C 7,C 6,C 5,H 14) -68.47 0.000726 -4.16 -72.62 + 85. D(C 7,C 6,C 5,C 4) 50.97 0.000021 -2.80 48.18 + 86. D(C 6,C 7,C 2,C 3) 41.66 -0.000080 -0.32 41.34 + 87. D(C 6,C 7,C 2,C 1) 165.54 0.000023 -0.25 165.29 + 88. D(H 18,C 7,C 6,H 17) -68.64 -0.000808 3.62 -65.02 + 89. D(H 18,C 7,C 6,H 16) 48.85 -0.000573 2.55 51.40 + 90. D(C 2,C 7,C 6,H 17) 55.06 -0.000570 2.99 58.05 + 91. D(C 2,C 7,C 6,H 16) 172.55 -0.000335 1.92 174.47 + 92. D(C 2,C 7,C 6,C 5) -63.97 -0.000279 2.04 -61.93 + 93. D(H 18,C 7,C 2,H 11) 48.53 0.000278 -0.66 47.88 + 94. D(H 18,C 7,C 6,C 5) 172.34 -0.000517 2.67 175.00 + 95. D(H 18,C 7,C 2,C 3) 166.64 0.000311 -0.87 165.76 + 96. D(H 18,C 7,C 2,C 1) -69.48 0.000414 -0.81 -70.29 + 97. D(C 6,C 7,C 2,H 11) -76.45 -0.000114 -0.10 -76.55 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.362 %) +Internal coordinates : 0.000 s ( 0.426 %) +B/P matrices and projection : 0.001 s (12.290 %) +Hessian update/contruction : 0.000 s ( 4.153 %) +Making the step : 0.000 s (10.415 %) +Converting the step to Cartesian: 0.000 s ( 1.193 %) +Storing new data : 0.000 s ( 0.341 %) +Checking convergence : 0.000 s ( 0.447 %) +Final printing : 0.003 s (70.330 %) +Total time : 0.005 s + +Time for energy+gradient : 4.240 s +Time for complete geometry iter : 4.837 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.195020 -0.338549 0.294389 + C 1.948511 0.022355 0.643267 + C 0.721781 -0.107015 -0.226524 + C 0.116661 1.259369 -0.505039 + C -1.201555 1.534154 -0.427951 + C -2.241779 0.495564 -0.084397 + C -1.689542 -0.922480 -0.270491 + C -0.320832 -1.059724 0.399118 + H 4.046999 -0.216259 0.981274 + H 3.409581 -0.773679 -0.696818 + H 1.769135 0.457926 1.644773 + H 1.054819 -0.526622 -1.206063 + H 0.823202 2.057668 -0.789383 + H -1.546994 2.561164 -0.637416 + H -2.566484 0.639949 0.973844 + H -3.159392 0.655018 -0.689964 + H -2.402036 -1.678987 0.119332 + H -1.592340 -1.130872 -1.359580 + H 0.058129 -2.101827 0.353883 + H -0.422883 -0.827150 1.483744 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.037712 -0.639764 0.556315 + 1 C 6.0000 0 12.011 3.682152 0.042245 1.215599 + 2 C 6.0000 0 12.011 1.363969 -0.202229 -0.428069 + 3 C 6.0000 0 12.011 0.220457 2.379863 -0.954385 + 4 C 6.0000 0 12.011 -2.270611 2.899131 -0.808710 + 5 C 6.0000 0 12.011 -4.236348 0.936480 -0.159488 + 6 C 6.0000 0 12.011 -3.192772 -1.743235 -0.511154 + 7 C 6.0000 0 12.011 -0.606284 -2.002589 0.754224 + 8 H 1.0000 0 1.008 7.647719 -0.408670 1.854339 + 9 H 1.0000 0 1.008 6.443174 -1.462042 -1.316795 + 10 H 1.0000 0 1.008 3.343181 0.865355 3.108170 + 11 H 1.0000 0 1.008 1.993319 -0.995172 -2.279129 + 12 H 1.0000 0 1.008 1.555626 3.888428 -1.491717 + 13 H 1.0000 0 1.008 -2.923396 4.839898 -1.204541 + 14 H 1.0000 0 1.008 -4.849952 1.209328 1.840299 + 15 H 1.0000 0 1.008 -5.970386 1.237805 -1.303843 + 16 H 1.0000 0 1.008 -4.539190 -3.172826 0.225505 + 17 H 1.0000 0 1.008 -3.009087 -2.137038 -2.569233 + 18 H 1.0000 0 1.008 0.109847 -3.971877 0.668742 + 19 H 1.0000 0 1.008 -0.799133 -1.563087 2.803870 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343782704900 0.00000000 0.00000000 + C 2 1 0 1.509350780207 125.54107923 0.00000000 + C 3 2 1 1.520114068754 110.61438863 241.92351499 + C 4 3 2 1.348756106580 124.17471953 225.14306417 + C 5 4 3 1.509557258508 123.11537614 358.47017276 + C 6 5 4 1.533116506957 111.13273773 342.33225477 + C 7 6 5 1.529895532816 110.61599201 48.18141276 + H 1 2 3 1.101196409758 121.72953647 180.03544087 + H 1 2 3 1.103569909593 121.29447732 359.93941739 + H 2 1 3 1.106757125547 119.40459343 180.19978493 + H 3 2 1 1.116459260869 107.17957437 358.48232608 + H 4 3 2 1.103327627630 116.27415607 45.34981264 + H 5 4 3 1.103608679468 118.99047735 179.31108983 + H 6 5 4 1.116313675581 109.09871733 103.59663548 + H 6 5 4 1.110923385949 110.26573017 218.35586304 + H 7 6 5 1.109915643184 110.88973702 171.86633205 + H 7 6 5 1.113098664426 108.86773433 287.85580452 + H 8 7 6 1.109790468811 111.83225177 175.00530405 + H 8 7 6 1.113965581836 108.99386864 58.76686496 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539381295761 0.00000000 0.00000000 + C 2 1 0 2.852259614612 125.54107923 0.00000000 + C 3 2 1 2.872599282265 110.61438863 241.92351499 + C 4 3 2 2.548779662890 124.17471953 225.14306417 + C 5 4 3 2.852649802052 123.11537614 358.47017276 + C 6 5 4 2.897170329542 111.13273773 342.33225477 + C 7 6 5 2.891083570532 110.61599201 48.18141276 + H 1 2 3 2.080959634100 121.72953647 180.03544087 + H 1 2 3 2.085444898767 121.29447732 359.93941739 + H 2 1 3 2.091467864049 119.40459343 180.19978493 + H 3 2 1 2.109802242723 107.17957437 358.48232608 + H 4 3 2 2.084987052210 116.27415607 45.34981264 + H 5 4 3 2.085518163214 118.99047735 179.31108983 + H 6 5 4 2.109527126400 109.09871733 103.59663548 + H 6 5 4 2.099340955212 110.26573017 218.35586304 + H 7 6 5 2.097436597373 110.88973702 171.86633205 + H 7 6 5 2.103451635799 108.86773433 287.85580452 + H 8 7 6 2.097200052089 111.83225177 175.00530405 + H 8 7 6 2.105089872284 108.99386864 58.76686496 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8724 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1258 shell pairs + la=1 lb=1: 380 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.681594989706 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.579e-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 ... 86431 +Total number of batches ... 1360 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4322 +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 *** + 1 -311.3818345419674642 0.00e+00 4.64e-04 4.58e-03 1.56e-02 0.700 0.1 + 2 -311.3821450201928656 -3.10e-04 4.29e-04 4.17e-03 1.21e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3823836937697251 -2.39e-04 3.35e-04 3.15e-03 8.77e-03 0.700 0.1 + 4 -311.3825530316563572 -1.69e-04 8.25e-04 7.58e-03 6.23e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3829497827629211 -3.97e-04 3.28e-05 1.85e-04 9.91e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3829500212812036 -2.39e-07 2.92e-05 1.48e-04 3.94e-05 0.1 + 7 -311.3829500646605766 -4.34e-08 1.23e-05 6.27e-05 1.98e-05 0.1 + 8 -311.3829500856824097 -2.10e-08 8.27e-06 4.93e-05 1.12e-05 0.1 + 9 -311.3829500940090611 -8.33e-09 2.98e-06 2.85e-05 6.57e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38295009063313 Eh -8473.16084 eV + +Components: +Nuclear Repulsion : 357.68159498970647 Eh 9733.01102 eV +Electronic Energy : -669.06454508033949 Eh -18206.17186 eV +One Electron Energy: -1127.25337031304730 Eh -30674.12365 eV +Two Electron Energy: 458.18882523270776 Eh 12467.95179 eV + +Virial components: +Potential Energy : -618.91715870735129 Eh -16841.59210 eV +Kinetic Energy : 307.53420861671822 Eh 8368.43126 eV +Virial Ratio : 2.01251484019039 + +DFT components: +N(Alpha) : 30.000018123665 electrons +N(Beta) : 30.000018123665 electrons +N(Total) : 60.000036247329 electrons +E(X) : -45.331180312755 Eh +E(C) : -1.966485078259 Eh +E(XC) : -47.297665391015 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3267e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8499e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.9806e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9088e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.5657e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1831e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018528262 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401478352883 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000503876 -0.000070681 0.000043560 + 2 C : 0.000423287 -0.000008698 0.000161783 + 3 C : 0.000180504 -0.000049448 -0.000057424 + 4 C : 0.000035152 0.000371505 -0.000159569 + 5 C : -0.000247900 0.000402785 -0.000112345 + 6 C : -0.000410607 0.000082613 0.000012066 + 7 C : -0.000315735 -0.000271072 -0.000051804 + 8 C : -0.000094367 -0.000333055 0.000123502 + 9 H : 0.000078592 -0.000007286 0.000017077 + 10 H : 0.000115801 -0.000022761 -0.000008030 + 11 H : 0.000115151 0.000012718 0.000082121 + 12 H : 0.000076413 -0.000022900 -0.000047346 + 13 H : 0.000023527 0.000138345 -0.000057990 + 14 H : -0.000042733 0.000120895 -0.000024432 + 15 H : -0.000114400 0.000032122 0.000032806 + 16 H : -0.000107821 0.000025240 -0.000017862 + 17 H : -0.000085338 -0.000088423 0.000006698 + 18 H : -0.000082040 -0.000079136 -0.000041373 + 19 H : -0.000024955 -0.000146867 0.000023831 + 20 H : -0.000026405 -0.000085897 0.000074731 + +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 ... 0.0012551840 +RMS gradient ... 0.0001620436 +MAX gradient ... 0.0005038757 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000056928 0.000177191 0.000168241 + 2 C : 0.000305159 -0.000056584 -0.000571737 + 3 C : 0.000169991 -0.001732026 0.001091204 + 4 C : -0.000087277 0.000396084 -0.000035776 + 5 C : 0.000666153 0.000853414 -0.000478036 + 6 C : -0.001296714 -0.001135746 -0.001007565 + 7 C : 0.001733509 0.000848467 0.002025863 + 8 C : -0.001160518 0.001252651 -0.001303726 + 9 H : 0.000037333 -0.000038159 -0.000077537 + 10 H : 0.000078261 -0.000048816 -0.000039936 + 11 H : -0.000118530 0.000024682 0.000009990 + 12 H : 0.000246019 0.000741687 -0.000192894 + 13 H : -0.000242701 0.000150856 -0.000135313 + 14 H : 0.000218227 -0.000059233 -0.000390304 + 15 H : 0.000484018 -0.000027331 0.000263737 + 16 H : -0.000289114 0.000288220 0.000849375 + 17 H : -0.000296630 -0.000434293 -0.001350562 + 18 H : -0.000683231 -0.000158940 -0.000165785 + 19 H : 0.000330572 -0.000067989 0.001030126 + 20 H : -0.000151457 -0.000974136 0.000310636 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001085964 0.0002683423 0.0000450764 + +Norm of the Cartesian gradient ... 0.0054538620 +RMS gradient ... 0.0007040906 +MAX gradient ... 0.0020258626 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.513 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.030 sec ( 5.9%) +RI-J Coulomb gradient .... 0.111 sec ( 21.6%) +XC gradient .... 0.339 sec ( 66.1%) + +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 .... -311.401478353 Eh +Current gradient norm .... 0.005453862 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989611525 +Lowest eigenvalues of augmented Hessian: + -0.000216302 0.007939841 0.014272673 0.017744580 0.024938317 +Length of the computed step .... 0.145276479 +The final length of the internal step .... 0.145276479 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0147505916 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0238151347 RMS(Int)= 0.0147728040 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000110433 +Previously predicted energy change .... -0.000439699 +Actually observed energy change .... -0.000539991 +Ratio of predicted to observed change .... 1.228089972 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005399905 0.0000050000 NO + RMS gradient 0.0003495611 0.0001000000 NO + MAX gradient 0.0014165796 0.0003000000 NO + RMS step 0.0147505916 0.0020000000 NO + MAX step 0.0482823682 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0022 Max(Angles) 0.48 + Max(Dihed) 2.77 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) 1.3438 0.000118 -0.0007 1.3431 + 2. B(C 2,C 1) 1.5094 0.000010 -0.0005 1.5089 + 3. B(C 3,C 2) 1.5201 0.000672 -0.0019 1.5182 + 4. B(C 4,C 3) 1.3488 -0.000172 -0.0007 1.3481 + 5. B(C 5,C 4) 1.5096 0.001153 -0.0022 1.5074 + 6. B(C 6,C 5) 1.5331 -0.000004 -0.0008 1.5323 + 7. B(C 7,C 2) 1.5447 0.000225 -0.0022 1.5425 + 8. B(C 7,C 6) 1.5299 -0.000362 -0.0003 1.5296 + 9. B(H 8,C 0) 1.1012 -0.000021 -0.0002 1.1010 + 10. B(H 9,C 0) 1.1036 0.000067 -0.0004 1.1032 + 11. B(H 10,C 1) 1.1068 0.000040 -0.0001 1.1067 + 12. B(H 11,C 2) 1.1165 -0.000037 0.0002 1.1167 + 13. B(H 12,C 3) 1.1033 -0.000011 0.0000 1.1034 + 14. B(H 13,C 4) 1.1036 -0.000049 0.0001 1.1037 + 15. B(H 14,C 5) 1.1163 0.000103 0.0001 1.1164 + 16. B(H 15,C 5) 1.1109 -0.000181 0.0005 1.1115 + 17. B(H 16,C 6) 1.1099 0.000010 0.0001 1.1100 + 18. B(H 17,C 6) 1.1131 0.000136 -0.0001 1.1130 + 19. B(H 18,C 7) 1.1098 0.000135 -0.0003 1.1095 + 20. B(H 19,C 7) 1.1140 0.000111 -0.0001 1.1139 + 21. A(C 1,C 0,H 8) 121.73 0.000071 0.09 121.82 + 22. A(H 8,C 0,H 9) 116.98 -0.000110 -0.24 116.74 + 23. A(C 1,C 0,H 9) 121.29 0.000039 0.15 121.44 + 24. A(C 0,C 1,H 10) 119.40 -0.000029 -0.05 119.36 + 25. A(C 0,C 1,C 2) 125.54 0.000301 -0.06 125.48 + 26. A(C 2,C 1,H 10) 115.05 -0.000273 0.11 115.16 + 27. A(C 3,C 2,C 7) 111.09 -0.000225 0.07 111.16 + 28. A(C 1,C 2,C 3) 110.61 -0.000045 -0.06 110.55 + 29. A(C 7,C 2,H 11) 108.96 0.000449 -0.06 108.90 + 30. A(C 1,C 2,C 7) 111.59 0.000528 -0.22 111.38 + 31. A(C 1,C 2,H 11) 107.18 -0.000319 0.10 107.28 + 32. A(C 3,C 2,H 11) 107.21 -0.000419 0.14 107.34 + 33. A(C 2,C 3,C 4) 124.17 0.000135 -0.08 124.09 + 34. A(C 4,C 3,H 12) 119.55 -0.000371 0.12 119.67 + 35. A(C 2,C 3,H 12) 116.27 0.000237 -0.04 116.24 + 36. A(C 5,C 4,H 13) 117.89 0.000290 -0.33 117.56 + 37. A(C 3,C 4,H 13) 118.99 -0.000238 0.19 119.18 + 38. A(C 3,C 4,C 5) 123.12 -0.000052 0.14 123.25 + 39. A(H 14,C 5,H 15) 104.95 -0.000261 -0.19 104.76 + 40. A(C 6,C 5,H 15) 111.35 0.000547 -0.45 110.90 + 41. A(C 4,C 5,H 15) 110.27 0.000018 -0.37 109.89 + 42. A(C 6,C 5,H 14) 109.84 -0.000016 0.36 110.21 + 43. A(C 4,C 5,H 14) 109.10 -0.000039 0.16 109.26 + 44. A(C 4,C 5,C 6) 111.13 -0.000255 0.48 111.61 + 45. A(C 7,C 6,H 17) 109.47 0.000769 -0.13 109.34 + 46. A(C 5,C 6,H 17) 108.87 -0.000441 0.21 109.08 + 47. A(C 7,C 6,H 16) 111.07 0.000107 -0.36 110.70 + 48. A(C 5,C 6,H 16) 110.89 0.000073 -0.21 110.68 + 49. A(C 5,C 6,C 7) 110.62 0.000250 0.35 110.96 + 50. A(H 16,C 6,H 17) 105.79 -0.000800 0.11 105.90 + 51. A(H 18,C 7,H 19) 105.49 -0.001417 0.47 105.95 + 52. A(C 2,C 7,C 6) 111.79 0.000327 0.07 111.86 + 53. A(C 6,C 7,H 19) 108.99 -0.000009 0.08 109.08 + 54. A(C 2,C 7,H 19) 109.11 0.001113 -0.19 108.92 + 55. A(C 6,C 7,H 18) 111.83 0.000246 -0.30 111.54 + 56. A(C 2,C 7,H 18) 109.40 -0.000324 -0.13 109.27 + 57. D(C 2,C 1,C 0,H 8) -179.96 -0.000073 0.04 -179.93 + 58. D(C 2,C 1,C 0,H 9) -0.06 -0.000092 0.09 0.03 + 59. D(H 10,C 1,C 0,H 9) -179.86 0.000061 -0.07 -179.93 + 60. D(H 10,C 1,C 0,H 8) 0.24 0.000081 -0.12 0.12 + 61. D(C 3,C 2,C 1,H 10) 61.73 0.000106 -0.28 61.46 + 62. D(C 7,C 2,C 1,C 0) 117.70 0.000197 -0.33 117.36 + 63. D(H 11,C 2,C 1,C 0) -1.52 -0.000454 -0.20 -1.72 + 64. D(C 3,C 2,C 1,C 0) -118.08 0.000254 -0.43 -118.50 + 65. D(C 7,C 2,C 1,H 10) -62.49 0.000050 -0.18 -62.68 + 66. D(C 4,C 3,C 2,H 11) 108.60 0.000403 -0.54 108.06 + 67. D(H 12,C 3,C 2,C 7) 169.86 0.000351 -1.05 168.81 + 68. D(H 12,C 3,C 2,C 1) 45.35 -0.000136 -0.79 44.56 + 69. D(C 4,C 3,C 2,C 7) -10.35 0.000243 -0.58 -10.93 + 70. D(C 4,C 3,C 2,C 1) -134.86 -0.000243 -0.32 -135.18 + 71. D(C 5,C 4,C 3,C 2) -1.53 0.000082 -0.60 -2.13 + 72. D(H 13,C 4,C 3,H 12) -0.90 0.000028 -0.08 -0.98 + 73. D(H 13,C 4,C 3,C 2) 179.31 0.000138 -0.55 178.76 + 74. D(C 5,C 4,C 3,H 12) 178.26 -0.000028 -0.12 178.14 + 75. D(H 14,C 5,C 4,H 13) -77.24 -0.000360 2.49 -74.74 + 76. D(H 14,C 5,C 4,C 3) 103.60 -0.000300 2.54 106.14 + 77. D(C 6,C 5,C 4,H 13) 161.50 -0.000151 1.66 163.16 + 78. D(H 15,C 5,C 4,C 3) -141.64 -0.000626 2.21 -139.44 + 79. D(C 6,C 5,C 4,C 3) -17.67 -0.000091 1.71 -15.96 + 80. D(H 16,C 6,C 5,H 15) -64.78 0.000597 -2.50 -67.28 + 81. D(H 16,C 6,C 5,H 14) 51.04 0.000590 -2.77 48.27 + 82. D(H 16,C 6,C 5,C 4) 171.87 0.000364 -2.06 169.81 + 83. D(C 7,C 6,C 5,H 15) 171.54 0.000230 -2.18 169.36 + 84. D(C 7,C 6,C 5,H 14) -72.64 0.000224 -2.44 -75.08 + 85. D(C 7,C 6,C 5,C 4) 48.18 -0.000003 -1.73 46.45 + 86. D(C 6,C 7,C 2,C 3) 41.33 -0.000303 0.47 41.80 + 87. D(C 6,C 7,C 2,C 1) 165.28 -0.000142 0.32 165.60 + 88. D(H 18,C 7,C 6,H 17) -65.03 0.000094 1.50 -63.53 + 89. D(H 18,C 7,C 6,H 16) 51.42 -0.000355 1.33 52.75 + 90. D(C 2,C 7,C 6,H 17) 58.03 0.000094 1.16 59.19 + 91. D(C 2,C 7,C 6,H 16) 174.48 -0.000355 1.00 175.48 + 92. D(C 2,C 7,C 6,C 5) -61.93 -0.000007 0.76 -61.18 + 93. D(H 18,C 7,C 2,H 11) 47.87 0.000376 -0.13 47.74 + 94. D(H 18,C 7,C 6,C 5) 175.01 -0.000007 1.09 176.10 + 95. D(H 18,C 7,C 2,C 3) 165.76 0.000007 0.04 165.80 + 96. D(H 18,C 7,C 2,C 1) -70.29 0.000168 -0.12 -70.40 + 97. D(C 6,C 7,C 2,H 11) -76.56 0.000066 0.30 -76.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.801 %) +Internal coordinates : 0.000 s ( 1.024 %) +B/P matrices and projection : 0.003 s (59.003 %) +Hessian update/contruction : 0.000 s ( 8.012 %) +Making the step : 0.001 s (11.151 %) +Converting the step to Cartesian: 0.000 s ( 1.246 %) +Storing new data : 0.000 s ( 0.401 %) +Checking convergence : 0.000 s ( 0.534 %) +Final printing : 0.001 s (17.828 %) +Total time : 0.004 s + +Time for energy+gradient : 4.253 s +Time for complete geometry iter : 4.869 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.192784 -0.344683 0.286779 + C 1.950001 0.022526 0.639635 + C 0.720801 -0.102281 -0.226470 + C 0.116765 1.264519 -0.495531 + C -1.201361 1.536381 -0.418380 + C -2.242077 0.494251 -0.097726 + C -1.687318 -0.924468 -0.262412 + C -0.316080 -1.055533 0.402613 + H 4.048642 -0.227118 0.969383 + H 3.404552 -0.780607 -0.704278 + H 1.776877 0.457494 1.642402 + H 1.047800 -0.520940 -1.208679 + H 0.825078 2.066476 -0.764883 + H -1.551069 2.565339 -0.611000 + H -2.606425 0.646909 0.946472 + H -3.139310 0.646265 -0.735837 + H -2.396378 -1.673337 0.148243 + H -1.594479 -1.155432 -1.347228 + H 0.064262 -2.096490 0.350089 + H -0.413067 -0.819269 1.486806 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.033488 -0.651356 0.541933 + 1 C 6.0000 0 12.011 3.684968 0.042569 1.208734 + 2 C 6.0000 0 12.011 1.362117 -0.193283 -0.427966 + 3 C 6.0000 0 12.011 0.220655 2.389595 -0.936418 + 4 C 6.0000 0 12.011 -2.270244 2.903339 -0.790623 + 5 C 6.0000 0 12.011 -4.236911 0.933998 -0.184675 + 6 C 6.0000 0 12.011 -3.188568 -1.746991 -0.495886 + 7 C 6.0000 0 12.011 -0.597305 -1.994669 0.760828 + 8 H 1.0000 0 1.008 7.650825 -0.429190 1.831868 + 9 H 1.0000 0 1.008 6.433670 -1.475133 -1.330892 + 10 H 1.0000 0 1.008 3.357811 0.864537 3.103689 + 11 H 1.0000 0 1.008 1.980056 -0.984434 -2.284072 + 12 H 1.0000 0 1.008 1.559171 3.905073 -1.445419 + 13 H 1.0000 0 1.008 -2.931096 4.847788 -1.154622 + 14 H 1.0000 0 1.008 -4.925430 1.222481 1.788573 + 15 H 1.0000 0 1.008 -5.932436 1.221264 -1.390530 + 16 H 1.0000 0 1.008 -4.528498 -3.162149 0.280139 + 17 H 1.0000 0 1.008 -3.013130 -2.183450 -2.545892 + 18 H 1.0000 0 1.008 0.121438 -3.961791 0.661572 + 19 H 1.0000 0 1.008 -0.780583 -1.548194 2.809656 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343078722646 0.00000000 0.00000000 + C 2 1 0 1.508855842427 125.47870964 0.00000000 + C 3 2 1 1.518353110176 110.56976694 241.50315337 + C 4 3 2 1.348079900707 124.08197786 224.80923100 + C 5 4 3 1.507296314623 123.22004687 357.88226367 + C 6 5 4 1.532201297041 111.55086872 344.05277349 + C 7 6 5 1.529617249505 110.92752459 46.46043768 + H 1 2 3 1.101028352026 121.81683044 180.07211890 + H 1 2 3 1.103208122113 121.44436914 0.02912155 + H 2 1 3 1.106666039980 119.35851657 180.04506900 + H 3 2 1 1.116664104122 107.29847686 358.27153831 + H 4 3 2 1.103354305133 116.24171550 44.56133272 + H 5 4 3 1.103699850376 119.19813520 178.77121937 + H 6 5 4 1.116424645534 109.25440598 106.13968961 + H 6 5 4 1.111450027411 109.91817470 220.57535539 + H 7 6 5 1.110049415123 110.70906766 169.80899561 + H 7 6 5 1.113009158765 109.09316872 285.95625843 + H 8 7 6 1.109508308868 111.53794303 176.09916890 + H 8 7 6 1.113867874880 109.08384393 59.40006439 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.538050962097 0.00000000 0.00000000 + C 2 1 0 2.851324317755 125.47870964 0.00000000 + C 3 2 1 2.869271552820 110.56976694 241.50315337 + C 4 3 2 2.547501818980 124.08197786 224.80923100 + C 5 4 3 2.848377237306 123.22004687 357.88226367 + C 6 5 4 2.895440833446 111.55086872 344.05277349 + C 7 6 5 2.890557691286 110.92752459 46.46043768 + H 1 2 3 2.080642051011 121.81683044 180.07211890 + H 1 2 3 2.084761219511 121.44436914 0.02912155 + H 2 1 3 2.091295737274 119.35851657 180.04506900 + H 3 2 1 2.110189340372 107.29847686 358.27153831 + H 4 3 2 2.085037465385 116.24171550 44.56133272 + H 5 4 3 2.085690451260 119.19813520 178.77121937 + H 6 5 4 2.109736829220 109.25440598 106.13968961 + H 6 5 4 2.100336163347 109.91817470 220.57535539 + H 7 6 5 2.097689389702 110.70906766 169.80899561 + H 7 6 5 2.103282494612 109.09316872 285.95625843 + H 8 7 6 2.096666847071 111.53794303 176.09916890 + H 8 7 6 2.104905232896 109.08384393 59.40006439 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8723 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1258 shell pairs + la=1 lb=1: 380 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.823706593509 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.360e-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 ... 86436 +Total number of batches ... 1360 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4322 +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: 22.4 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 -311.3826479110891796 0.00e+00 2.84e-04 2.88e-03 1.05e-02 0.700 0.1 + 2 -311.3827707989285045 -1.23e-04 2.66e-04 2.62e-03 8.13e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3828657949187573 -9.50e-05 2.10e-04 1.98e-03 5.90e-03 0.700 0.1 + 4 -311.3829333676668512 -6.76e-05 5.20e-04 4.77e-03 4.20e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -311.3830917462437355 -1.58e-04 2.19e-05 1.16e-04 7.17e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -311.3830918653426352 -1.19e-07 2.03e-05 1.02e-04 3.64e-05 0.1 + 7 -311.3830918936284888 -2.83e-08 8.61e-06 6.86e-05 1.39e-05 0.1 + 8 -311.3830918900998768 3.53e-09 6.54e-06 4.55e-05 2.72e-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 : -311.38309189990048 Eh -8473.16470 eV + +Components: +Nuclear Repulsion : 357.82370659350909 Eh 9736.87807 eV +Electronic Energy : -669.20679849340968 Eh -18210.04277 eV +One Electron Energy: -1127.53669959790682 Eh -30681.83343 eV +Two Electron Energy: 458.32990110449720 Eh 12471.79066 eV + +Virial components: +Potential Energy : -618.93329984445302 Eh -16842.03132 eV +Kinetic Energy : 307.55020794455254 Eh 8368.86662 eV +Virial Ratio : 2.01246262839802 + +DFT components: +N(Alpha) : 30.000017999267 electrons +N(Beta) : 30.000017999267 electrons +N(Total) : 60.000035998534 electrons +E(X) : -45.334997039176 Eh +E(C) : -1.966787387277 Eh +E(XC) : -47.301784426453 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.5286e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5538e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.5361e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.1667e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7197e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.0594e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018532135 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401624035289 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000504667 -0.000072081 0.000041531 + 2 C : 0.000422166 -0.000008769 0.000160462 + 3 C : 0.000180245 -0.000048105 -0.000056961 + 4 C : 0.000035799 0.000373238 -0.000156050 + 5 C : -0.000248252 0.000403844 -0.000110432 + 6 C : -0.000411616 0.000082412 0.000007401 + 7 C : -0.000316079 -0.000272879 -0.000050255 + 8 C : -0.000092822 -0.000332704 0.000124284 + 9 H : 0.000078893 -0.000007587 0.000016821 + 10 H : 0.000115940 -0.000023019 -0.000008615 + 11 H : 0.000114872 0.000012492 0.000081549 + 12 H : 0.000076194 -0.000022467 -0.000047581 + 13 H : 0.000023500 0.000138511 -0.000056442 + 14 H : -0.000043070 0.000120703 -0.000023313 + 15 H : -0.000114575 0.000032228 0.000031986 + 16 H : -0.000107516 0.000024828 -0.000019594 + 17 H : -0.000085119 -0.000088211 0.000007883 + 18 H : -0.000082217 -0.000080780 -0.000041534 + 19 H : -0.000025242 -0.000146241 0.000023900 + 20 H : -0.000025767 -0.000085416 0.000074963 + +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 ... 0.0012556205 +RMS gradient ... 0.0001620999 +MAX gradient ... 0.0005046674 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000982981 0.000298014 0.000224692 + 2 C : 0.000246337 -0.000046736 -0.000460437 + 3 C : -0.000475866 -0.001402535 0.001467048 + 4 C : -0.000463116 -0.000213572 -0.000235083 + 5 C : 0.000891485 0.000246788 -0.000238550 + 6 C : 0.000202265 -0.001036848 -0.000663567 + 7 C : 0.001457781 0.001518446 0.001402113 + 8 C : -0.000566560 0.001130740 -0.001197601 + 9 H : 0.000055739 -0.000105109 -0.000365588 + 10 H : 0.000324061 0.000012950 0.000268259 + 11 H : 0.000045341 -0.000060521 0.000037047 + 12 H : 0.000056483 0.000584049 -0.000309125 + 13 H : -0.000073021 0.000045420 -0.000083706 + 14 H : -0.000122358 -0.000097301 -0.000133729 + 15 H : 0.000001150 0.000139773 0.000209194 + 16 H : -0.000126989 0.000167234 0.000486096 + 17 H : -0.000166066 -0.000392278 -0.000762671 + 18 H : -0.000522649 -0.000383849 -0.000132857 + 19 H : 0.000278184 0.000044824 0.000255226 + 20 H : -0.000059221 -0.000449487 0.000233239 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000585558 0.0002214196 0.0000790044 + +Norm of the Cartesian gradient ... 0.0045518140 +RMS gradient ... 0.0005876367 +MAX gradient ... 0.0015184456 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.509 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.030 sec ( 5.9%) +RI-J Coulomb gradient .... 0.111 sec ( 21.9%) +XC gradient .... 0.336 sec ( 66.1%) + +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 .... -311.401624035 Eh +Current gradient norm .... 0.004551814 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995276452 +Lowest eigenvalues of augmented Hessian: + -0.000086396 0.005605449 0.014275840 0.018405801 0.024925828 +Length of the computed step .... 0.097542077 +The final length of the internal step .... 0.097542077 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0099038973 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0183204795 RMS(Int)= 0.0099117720 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000043609 +Previously predicted energy change .... -0.000110433 +Actually observed energy change .... -0.000145682 +Ratio of predicted to observed change .... 1.319187168 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001456824 0.0000050000 NO + RMS gradient 0.0002774284 0.0001000000 NO + MAX gradient 0.0010633982 0.0003000000 NO + RMS step 0.0099038973 0.0020000000 NO + MAX step 0.0318379604 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.39 + Max(Dihed) 1.82 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) 1.3431 -0.000651 0.0001 1.3432 + 2. B(C 2,C 1) 1.5089 -0.000409 0.0002 1.5091 + 3. B(C 3,C 2) 1.5184 -0.000123 -0.0010 1.5174 + 4. B(C 4,C 3) 1.3481 -0.000725 0.0002 1.3483 + 5. B(C 5,C 4) 1.5073 0.000152 -0.0011 1.5062 + 6. B(C 6,C 5) 1.5322 -0.000633 0.0009 1.5331 + 7. B(C 7,C 2) 1.5426 -0.001063 0.0004 1.5430 + 8. B(C 7,C 6) 1.5296 -0.000888 0.0012 1.5308 + 9. B(H 8,C 0) 1.1010 -0.000193 0.0001 1.1011 + 10. B(H 9,C 0) 1.1032 -0.000187 -0.0000 1.1032 + 11. B(H 10,C 1) 1.1067 0.000005 -0.0001 1.1066 + 12. B(H 11,C 2) 1.1167 0.000069 -0.0001 1.1166 + 13. B(H 12,C 3) 1.1034 0.000007 0.0000 1.1034 + 14. B(H 13,C 4) 1.1037 -0.000028 0.0001 1.1038 + 15. B(H 14,C 5) 1.1164 0.000212 -0.0003 1.1162 + 16. B(H 15,C 5) 1.1115 -0.000152 0.0004 1.1118 + 17. B(H 16,C 6) 1.1100 0.000087 -0.0001 1.1099 + 18. B(H 17,C 6) 1.1130 0.000168 -0.0003 1.1127 + 19. B(H 18,C 7) 1.1095 0.000041 -0.0002 1.1093 + 20. B(H 19,C 7) 1.1139 0.000136 -0.0002 1.1136 + 21. A(C 1,C 0,H 8) 121.82 0.000188 -0.02 121.80 + 22. A(H 8,C 0,H 9) 116.74 -0.000488 0.03 116.77 + 23. A(C 1,C 0,H 9) 121.44 0.000301 -0.02 121.43 + 24. A(C 0,C 1,H 10) 119.36 -0.000059 -0.00 119.36 + 25. A(C 0,C 1,C 2) 125.48 -0.000000 -0.03 125.45 + 26. A(C 2,C 1,H 10) 115.16 0.000059 0.03 115.20 + 27. A(C 3,C 2,C 7) 111.17 0.000073 -0.09 111.08 + 28. A(C 1,C 2,C 3) 110.57 -0.000071 0.00 110.57 + 29. A(C 7,C 2,H 11) 108.90 0.000295 -0.13 108.77 + 30. A(C 1,C 2,C 7) 111.38 0.000160 -0.19 111.19 + 31. A(C 1,C 2,H 11) 107.30 -0.000013 0.08 107.38 + 32. A(C 3,C 2,H 11) 107.35 -0.000464 0.33 107.68 + 33. A(C 2,C 3,C 4) 124.08 0.000012 -0.05 124.04 + 34. A(C 4,C 3,H 12) 119.68 -0.000100 0.07 119.75 + 35. A(C 2,C 3,H 12) 116.24 0.000088 -0.03 116.22 + 36. A(C 5,C 4,H 13) 117.58 -0.000044 -0.14 117.44 + 37. A(C 3,C 4,H 13) 119.20 0.000210 0.00 119.20 + 38. A(C 3,C 4,C 5) 123.22 -0.000167 0.13 123.35 + 39. A(H 14,C 5,H 15) 104.76 -0.000227 0.02 104.78 + 40. A(C 6,C 5,H 15) 110.93 0.000261 -0.30 110.63 + 41. A(C 4,C 5,H 15) 109.92 -0.000041 -0.19 109.72 + 42. A(C 6,C 5,H 14) 110.20 0.000134 0.09 110.29 + 43. A(C 4,C 5,H 14) 109.25 -0.000019 0.10 109.36 + 44. A(C 4,C 5,C 6) 111.55 -0.000116 0.27 111.82 + 45. A(C 7,C 6,H 17) 109.34 0.000548 -0.15 109.19 + 46. A(C 5,C 6,H 17) 109.09 -0.000218 0.12 109.21 + 47. A(C 7,C 6,H 16) 110.73 -0.000010 -0.22 110.51 + 48. A(C 5,C 6,H 16) 110.71 0.000131 -0.17 110.54 + 49. A(C 5,C 6,C 7) 110.93 0.000159 0.09 111.02 + 50. A(H 16,C 6,H 17) 105.89 -0.000641 0.32 106.22 + 51. A(H 18,C 7,H 19) 105.96 -0.000671 0.39 106.35 + 52. A(C 2,C 7,C 6) 111.86 0.000155 -0.05 111.81 + 53. A(C 6,C 7,H 19) 109.08 0.000038 0.04 109.12 + 54. A(C 2,C 7,H 19) 108.93 0.000535 -0.19 108.74 + 55. A(C 6,C 7,H 18) 111.54 0.000162 -0.21 111.33 + 56. A(C 2,C 7,H 18) 109.27 -0.000249 0.04 109.31 + 57. D(C 2,C 1,C 0,H 8) -179.93 -0.000085 0.09 -179.84 + 58. D(C 2,C 1,C 0,H 9) 0.03 -0.000077 0.09 0.12 + 59. D(H 10,C 1,C 0,H 9) -179.93 0.000017 0.01 -179.91 + 60. D(H 10,C 1,C 0,H 8) 0.12 0.000009 0.01 0.12 + 61. D(C 3,C 2,C 1,H 10) 61.46 0.000153 -0.39 61.07 + 62. D(C 7,C 2,C 1,C 0) 117.36 0.000086 -0.23 117.14 + 63. D(H 11,C 2,C 1,C 0) -1.73 -0.000357 -0.01 -1.74 + 64. D(C 3,C 2,C 1,C 0) -118.50 0.000244 -0.47 -118.97 + 65. D(C 7,C 2,C 1,H 10) -62.68 -0.000005 -0.15 -62.83 + 66. D(C 4,C 3,C 2,H 11) 108.07 0.000292 -0.71 107.36 + 67. D(H 12,C 3,C 2,C 7) 168.82 0.000203 -0.97 167.86 + 68. D(H 12,C 3,C 2,C 1) 44.56 -0.000004 -0.66 43.90 + 69. D(C 4,C 3,C 2,C 7) -10.93 0.000177 -0.70 -11.63 + 70. D(C 4,C 3,C 2,C 1) -135.19 -0.000030 -0.39 -135.58 + 71. D(C 5,C 4,C 3,C 2) -2.12 0.000044 -0.36 -2.48 + 72. D(H 13,C 4,C 3,H 12) -0.97 0.000040 -0.05 -1.02 + 73. D(H 13,C 4,C 3,C 2) 178.77 0.000067 -0.33 178.44 + 74. D(C 5,C 4,C 3,H 12) 178.14 0.000017 -0.08 178.05 + 75. D(H 14,C 5,C 4,H 13) -74.74 -0.000056 1.57 -73.17 + 76. D(H 14,C 5,C 4,C 3) 106.14 -0.000035 1.60 107.74 + 77. D(C 6,C 5,C 4,H 13) 163.18 -0.000135 1.21 164.39 + 78. D(H 15,C 5,C 4,C 3) -139.42 -0.000339 1.58 -137.85 + 79. D(C 6,C 5,C 4,C 3) -15.95 -0.000115 1.25 -14.70 + 80. D(H 16,C 6,C 5,H 15) -67.29 0.000299 -1.73 -69.02 + 81. D(H 16,C 6,C 5,H 14) 48.27 0.000257 -1.82 46.44 + 82. D(H 16,C 6,C 5,C 4) 169.81 0.000247 -1.46 168.35 + 83. D(C 7,C 6,C 5,H 15) 169.36 0.000107 -1.41 167.95 + 84. D(C 7,C 6,C 5,H 14) -75.08 0.000065 -1.50 -76.58 + 85. D(C 7,C 6,C 5,C 4) 46.46 0.000055 -1.14 45.32 + 86. D(C 6,C 7,C 2,C 3) 41.79 -0.000222 0.76 42.55 + 87. D(C 6,C 7,C 2,C 1) 165.59 -0.000144 0.57 166.16 + 88. D(H 18,C 7,C 6,H 17) -63.54 0.000306 0.44 -63.10 + 89. D(H 18,C 7,C 6,H 16) 52.76 -0.000153 0.62 53.38 + 90. D(C 2,C 7,C 6,H 17) 59.18 0.000214 0.30 59.49 + 91. D(C 2,C 7,C 6,H 16) 175.49 -0.000245 0.48 175.97 + 92. D(C 2,C 7,C 6,C 5) -61.17 0.000029 0.18 -60.99 + 93. D(H 18,C 7,C 2,H 11) 47.73 0.000257 0.21 47.94 + 94. D(H 18,C 7,C 6,C 5) 176.10 0.000121 0.32 176.42 + 95. D(H 18,C 7,C 2,C 3) 165.80 -0.000086 0.48 166.28 + 96. D(H 18,C 7,C 2,C 1) -70.40 -0.000008 0.30 -70.11 + 97. D(C 6,C 7,C 2,H 11) -76.27 0.000120 0.48 -75.79 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.965 %) +Internal coordinates : 0.000 s ( 1.234 %) +B/P matrices and projection : 0.002 s (44.168 %) +Hessian update/contruction : 0.000 s ( 8.546 %) +Making the step : 0.000 s (10.520 %) +Converting the step to Cartesian: 0.000 s ( 1.077 %) +Storing new data : 0.000 s ( 0.381 %) +Checking convergence : 0.000 s ( 0.471 %) +Final printing : 0.001 s (32.593 %) +Total time : 0.004 s + +Time for energy+gradient : 4.234 s +Time for complete geometry iter : 4.846 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.193230 -0.351290 0.278955 + C 1.953383 0.022473 0.635681 + C 0.720852 -0.097753 -0.226744 + C 0.116051 1.269494 -0.486368 + C -1.203032 1.537834 -0.410250 + C -2.244320 0.492219 -0.108601 + C -1.685560 -0.927379 -0.259317 + C -0.313391 -1.050767 0.408142 + H 4.051636 -0.238212 0.959238 + H 3.399370 -0.788049 -0.712911 + H 1.785673 0.458270 1.638940 + H 1.041371 -0.519008 -1.209907 + H 0.824778 2.075261 -0.743010 + H -1.554282 2.568644 -0.590159 + H -2.635075 0.646627 0.925458 + H -3.126015 0.638735 -0.769915 + H -2.392298 -1.671260 0.163833 + H -1.589481 -1.170246 -1.340900 + H 0.067484 -2.091387 0.358038 + H -0.410378 -0.804202 1.489795 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.034330 -0.663843 0.527148 + 1 C 6.0000 0 12.011 3.691359 0.042467 1.201263 + 2 C 6.0000 0 12.011 1.362213 -0.184727 -0.428484 + 3 C 6.0000 0 12.011 0.219305 2.398996 -0.919103 + 4 C 6.0000 0 12.011 -2.273401 2.906085 -0.775261 + 5 C 6.0000 0 12.011 -4.241150 0.930159 -0.205225 + 6 C 6.0000 0 12.011 -3.185247 -1.752493 -0.490037 + 7 C 6.0000 0 12.011 -0.592223 -1.985663 0.771276 + 8 H 1.0000 0 1.008 7.656482 -0.450155 1.812698 + 9 H 1.0000 0 1.008 6.423879 -1.489198 -1.347206 + 10 H 1.0000 0 1.008 3.374432 0.866006 3.097148 + 11 H 1.0000 0 1.008 1.967907 -0.980784 -2.286393 + 12 H 1.0000 0 1.008 1.558605 3.921675 -1.404085 + 13 H 1.0000 0 1.008 -2.937167 4.854034 -1.115238 + 14 H 1.0000 0 1.008 -4.979570 1.221948 1.748862 + 15 H 1.0000 0 1.008 -5.907312 1.207034 -1.454929 + 16 H 1.0000 0 1.008 -4.520788 -3.158224 0.309599 + 17 H 1.0000 0 1.008 -3.003684 -2.211445 -2.533933 + 18 H 1.0000 0 1.008 0.127527 -3.952149 0.676595 + 19 H 1.0000 0 1.008 -0.775501 -1.519722 2.815305 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343194915028 0.00000000 0.00000000 + C 2 1 0 1.509093904610 125.44708620 0.00000000 + C 3 2 1 1.517416702282 110.58057535 241.03602255 + C 4 3 2 1.348250647030 124.02966741 224.41079408 + C 5 4 3 1.506181843031 123.33441759 357.52696781 + C 6 5 4 1.533031842056 111.78830176 345.30574845 + C 7 6 5 1.530873489164 111.00606743 45.32648525 + H 1 2 3 1.101104984477 121.79932062 180.15858958 + H 1 2 3 1.103199790328 121.42774938 0.12293685 + H 2 1 3 1.106605470929 119.35736882 179.96426712 + H 3 2 1 1.116601256069 107.38572446 358.26134569 + H 4 3 2 1.103367431927 116.21811092 43.89968184 + H 5 4 3 1.103772387499 119.21001831 178.45024878 + H 6 5 4 1.116157853015 109.36215620 107.73955148 + H 6 5 4 1.111841190637 109.73280168 222.15905265 + H 7 6 5 1.109906440197 110.55230882 168.34692426 + H 7 6 5 1.112671478471 109.21789642 284.87068259 + H 8 7 6 1.109263442681 111.32649787 176.42428258 + H 8 7 6 1.113631604336 109.12142938 59.34814855 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.538270533878 0.00000000 0.00000000 + C 2 1 0 2.851774190082 125.44708620 0.00000000 + C 3 2 1 2.867501998351 110.58057535 241.03602255 + C 4 3 2 2.547824482768 124.02966741 224.41079408 + C 5 4 3 2.846271191214 123.33441759 357.52696781 + C 6 5 4 2.897010336067 111.78830176 345.30574845 + C 7 6 5 2.892931640200 111.00606743 45.32648525 + H 1 2 3 2.080786865357 121.79932062 180.15858958 + H 1 2 3 2.084745474719 121.42774938 0.12293685 + H 2 1 3 2.091181278354 119.35736882 179.96426712 + H 3 2 1 2.110070574762 107.38572446 358.26134569 + H 4 3 2 2.085062271430 116.21811092 43.89968184 + H 5 4 3 2.085827526558 119.21001831 178.45024878 + H 6 5 4 2.109232664424 109.36215620 107.73955148 + H 6 5 4 2.101075354717 109.73280168 222.15905265 + H 7 6 5 2.097419206248 110.55230882 168.34692426 + H 7 6 5 2.102644371336 109.21789642 284.87068259 + H 8 7 6 2.096204117037 111.32649787 176.42428258 + H 8 7 6 2.104458746274 109.12142938 59.34814855 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8724 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1258 shell pairs + la=1 lb=1: 380 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.792988415282 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.257e-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 ... 86427 +Total number of batches ... 1360 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4321 +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 *** + 1 -311.3828965458116045 0.00e+00 2.07e-04 1.97e-03 7.60e-03 0.700 0.1 + 2 -311.3829668552789371 -7.03e-05 1.94e-04 1.80e-03 5.88e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -311.3830213093430075 -5.45e-05 1.54e-04 1.36e-03 4.27e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -311.3830600754999978 -3.88e-05 3.82e-04 3.26e-03 3.03e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -311.3831509577468069 -9.09e-05 3.16e-05 1.66e-04 5.94e-05 0.1 + 6 -311.3831510513879266 -9.36e-08 7.34e-06 5.97e-05 9.03e-06 0.1 + 7 -311.3831510459870060 5.40e-09 5.06e-06 4.75e-05 2.31e-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 : -311.38315105548850 Eh -8473.16631 eV + +Components: +Nuclear Repulsion : 357.79298841528157 Eh 9736.04219 eV +Electronic Energy : -669.17613947077007 Eh -18209.20849 eV +One Electron Energy: -1127.47706388789470 Eh -30680.21066 eV +Two Electron Energy: 458.30092441712463 Eh 12471.00217 eV + +Virial components: +Potential Energy : -618.93293526032539 Eh -16842.02140 eV +Kinetic Energy : 307.54978420483684 Eh 8368.85509 eV +Virial Ratio : 2.01246421570596 + +DFT components: +N(Alpha) : 30.000015135896 electrons +N(Beta) : 30.000015135896 electrons +N(Total) : 60.000030271792 electrons +E(X) : -45.334944337191 Eh +E(C) : -1.966773201707 Eh +E(XC) : -47.301717538898 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4009e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7501e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0642e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0342e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3056e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4809e-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: 10.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018529597 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401680652863 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000504758 -0.000073500 0.000039348 + 2 C : 0.000421412 -0.000008762 0.000159003 + 3 C : 0.000180091 -0.000046933 -0.000056528 + 4 C : 0.000036097 0.000374714 -0.000152643 + 5 C : -0.000248449 0.000404162 -0.000108573 + 6 C : -0.000412008 0.000081605 0.000003936 + 7 C : -0.000315703 -0.000274206 -0.000049642 + 8 C : -0.000092063 -0.000331460 0.000125759 + 9 H : 0.000078987 -0.000007879 0.000016517 + 10 H : 0.000115895 -0.000023264 -0.000009160 + 11 H : 0.000114698 0.000012322 0.000080861 + 12 H : 0.000076045 -0.000022305 -0.000047778 + 13 H : 0.000023475 0.000138748 -0.000055064 + 14 H : -0.000043297 0.000120632 -0.000022464 + 15 H : -0.000114679 0.000031974 0.000031116 + 16 H : -0.000107333 0.000024447 -0.000020934 + 17 H : -0.000084864 -0.000088159 0.000008402 + 18 H : -0.000082180 -0.000081841 -0.000041696 + 19 H : -0.000025439 -0.000145736 0.000024595 + 20 H : -0.000025443 -0.000084557 0.000074945 + +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 ... 0.0012549626 +RMS gradient ... 0.0001620150 +MAX gradient ... 0.0005047576 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000887982 0.000211018 0.000114761 + 2 C : 0.000038155 0.000013343 -0.000074630 + 3 C : -0.000457261 -0.000531392 0.000806667 + 4 C : -0.000331204 -0.000397876 -0.000186559 + 5 C : 0.000451333 -0.000038006 -0.000043212 + 6 C : 0.000582403 -0.000349976 -0.000158822 + 7 C : 0.000594475 0.000953262 0.000403123 + 8 C : 0.000009866 0.000469394 -0.000440689 + 9 H : 0.000062021 -0.000082838 -0.000303437 + 10 H : 0.000288142 0.000022025 0.000248225 + 11 H : 0.000090390 -0.000076669 0.000030450 + 12 H : -0.000053818 0.000255839 -0.000207951 + 13 H : 0.000074715 -0.000056233 -0.000042339 + 14 H : -0.000182916 -0.000084147 -0.000016504 + 15 H : -0.000099280 0.000069963 0.000101741 + 16 H : -0.000013455 0.000013249 0.000144287 + 17 H : -0.000029465 -0.000199252 -0.000207096 + 18 H : -0.000214473 -0.000274030 -0.000053190 + 19 H : 0.000087308 0.000063043 -0.000188109 + 20 H : -0.000008954 0.000019283 0.000073285 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000474070 0.0001381681 0.0001191713 + +Norm of the Cartesian gradient ... 0.0023587816 +RMS gradient ... 0.0003045174 +MAX gradient ... 0.0009532619 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.569 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.029 sec ( 5.1%) +RI-J Coulomb gradient .... 0.130 sec ( 22.8%) +XC gradient .... 0.369 sec ( 64.8%) + +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 .... -311.401680653 Eh +Current gradient norm .... 0.002358782 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998822637 +Lowest eigenvalues of augmented Hessian: + -0.000026102 0.004810822 0.014290994 0.017769713 0.024758477 +Length of the computed step .... 0.048568407 +The final length of the internal step .... 0.048568407 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0049313745 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0107677937 RMS(Int)= 0.0049316233 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000013082 +Previously predicted energy change .... -0.000043609 +Actually observed energy change .... -0.000056618 +Ratio of predicted to observed change .... 1.298303510 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000566176 0.0000050000 NO + RMS gradient 0.0001932823 0.0001000000 NO + MAX gradient 0.0009945778 0.0003000000 NO + RMS step 0.0049313745 0.0020000000 NO + MAX step 0.0127253477 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.25 + Max(Dihed) 0.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3432 -0.000555 0.0004 1.3436 + 2. B(C 2,C 1) 1.5091 -0.000315 0.0004 1.5095 + 3. B(C 3,C 2) 1.5174 -0.000432 0.0000 1.5175 + 4. B(C 4,C 3) 1.3483 -0.000486 0.0004 1.3486 + 5. B(C 5,C 4) 1.5062 -0.000264 -0.0000 1.5062 + 6. B(C 6,C 5) 1.5330 -0.000485 0.0011 1.5341 + 7. B(C 7,C 2) 1.5430 -0.000995 0.0013 1.5443 + 8. B(C 7,C 6) 1.5309 -0.000577 0.0011 1.5320 + 9. B(H 8,C 0) 1.1011 -0.000147 0.0001 1.1012 + 10. B(H 9,C 0) 1.1032 -0.000179 0.0002 1.1034 + 11. B(H 10,C 1) 1.1066 -0.000015 -0.0000 1.1066 + 12. B(H 11,C 2) 1.1166 0.000071 -0.0001 1.1165 + 13. B(H 12,C 3) 1.1034 0.000017 -0.0000 1.1033 + 14. B(H 13,C 4) 1.1038 -0.000017 0.0001 1.1038 + 15. B(H 14,C 5) 1.1162 0.000137 -0.0003 1.1159 + 16. B(H 15,C 5) 1.1118 -0.000073 0.0002 1.1120 + 17. B(H 16,C 6) 1.1099 0.000072 -0.0002 1.1097 + 18. B(H 17,C 6) 1.1127 0.000095 -0.0003 1.1124 + 19. B(H 18,C 7) 1.1093 -0.000021 -0.0001 1.1092 + 20. B(H 19,C 7) 1.1136 0.000075 -0.0002 1.1135 + 21. A(C 1,C 0,H 8) 121.80 0.000153 -0.05 121.75 + 22. A(H 8,C 0,H 9) 116.77 -0.000428 0.12 116.90 + 23. A(C 1,C 0,H 9) 121.43 0.000274 -0.07 121.35 + 24. A(C 0,C 1,H 10) 119.36 -0.000040 0.01 119.37 + 25. A(C 0,C 1,C 2) 125.45 -0.000132 0.01 125.45 + 26. A(C 2,C 1,H 10) 115.20 0.000172 -0.02 115.18 + 27. A(C 3,C 2,C 7) 111.08 0.000169 -0.12 110.96 + 28. A(C 1,C 2,C 3) 110.58 -0.000057 0.03 110.61 + 29. A(C 7,C 2,H 11) 108.76 0.000099 -0.09 108.67 + 30. A(C 1,C 2,C 7) 111.19 -0.000084 -0.07 111.13 + 31. A(C 1,C 2,H 11) 107.39 0.000140 0.00 107.39 + 32. A(C 3,C 2,H 11) 107.68 -0.000272 0.25 107.93 + 33. A(C 2,C 3,C 4) 124.03 -0.000017 -0.02 124.01 + 34. A(C 4,C 3,H 12) 119.75 0.000103 0.00 119.75 + 35. A(C 2,C 3,H 12) 116.22 -0.000086 0.01 116.23 + 36. A(C 5,C 4,H 13) 117.45 -0.000120 -0.02 117.43 + 37. A(C 3,C 4,H 13) 119.21 0.000283 -0.07 119.14 + 38. A(C 3,C 4,C 5) 123.33 -0.000163 0.09 123.42 + 39. A(H 14,C 5,H 15) 104.78 -0.000079 0.06 104.85 + 40. A(C 6,C 5,H 15) 110.65 0.000001 -0.10 110.55 + 41. A(C 4,C 5,H 15) 109.73 -0.000027 -0.06 109.68 + 42. A(C 6,C 5,H 14) 110.29 0.000081 -0.02 110.27 + 43. A(C 4,C 5,H 14) 109.36 0.000014 0.03 109.39 + 44. A(C 4,C 5,C 6) 111.79 0.000005 0.09 111.88 + 45. A(C 7,C 6,H 17) 109.20 0.000220 -0.09 109.11 + 46. A(C 5,C 6,H 17) 109.22 -0.000015 0.01 109.23 + 47. A(C 7,C 6,H 16) 110.52 -0.000055 -0.06 110.46 + 48. A(C 5,C 6,H 16) 110.55 0.000113 -0.09 110.47 + 49. A(C 5,C 6,C 7) 111.01 0.000006 -0.01 111.00 + 50. A(H 16,C 6,H 17) 106.22 -0.000277 0.24 106.46 + 51. A(H 18,C 7,H 19) 106.35 0.000017 0.13 106.48 + 52. A(C 2,C 7,C 6) 111.81 0.000010 -0.07 111.75 + 53. A(C 6,C 7,H 19) 109.12 0.000008 0.01 109.13 + 54. A(C 2,C 7,H 19) 108.74 0.000015 -0.08 108.66 + 55. A(C 6,C 7,H 18) 111.33 0.000036 -0.07 111.26 + 56. A(C 2,C 7,H 18) 109.31 -0.000085 0.08 109.39 + 57. D(C 2,C 1,C 0,H 8) -179.84 -0.000052 0.07 -179.77 + 58. D(C 2,C 1,C 0,H 9) 0.12 -0.000036 0.05 0.17 + 59. D(H 10,C 1,C 0,H 9) -179.91 -0.000007 0.04 -179.87 + 60. D(H 10,C 1,C 0,H 8) 0.12 -0.000023 0.06 0.18 + 61. D(C 3,C 2,C 1,H 10) 61.07 0.000108 -0.33 60.74 + 62. D(C 7,C 2,C 1,C 0) 117.14 0.000018 -0.15 116.98 + 63. D(H 11,C 2,C 1,C 0) -1.74 -0.000140 -0.01 -1.75 + 64. D(C 3,C 2,C 1,C 0) -118.96 0.000135 -0.34 -119.30 + 65. D(C 7,C 2,C 1,H 10) -62.83 -0.000009 -0.14 -62.97 + 66. D(C 4,C 3,C 2,H 11) 107.37 0.000133 -0.55 106.81 + 67. D(H 12,C 3,C 2,C 7) 167.86 0.000056 -0.59 167.27 + 68. D(H 12,C 3,C 2,C 1) 43.90 0.000084 -0.44 43.46 + 69. D(C 4,C 3,C 2,C 7) -11.63 0.000083 -0.52 -12.15 + 70. D(C 4,C 3,C 2,C 1) -135.59 0.000111 -0.38 -135.96 + 71. D(C 5,C 4,C 3,C 2) -2.47 0.000002 -0.09 -2.56 + 72. D(H 13,C 4,C 3,H 12) -1.02 0.000025 -0.03 -1.06 + 73. D(H 13,C 4,C 3,C 2) 178.45 -0.000004 -0.10 178.35 + 74. D(C 5,C 4,C 3,H 12) 178.06 0.000031 -0.02 178.03 + 75. D(H 14,C 5,C 4,H 13) -73.17 0.000023 0.66 -72.51 + 76. D(H 14,C 5,C 4,C 3) 107.74 0.000014 0.65 108.39 + 77. D(C 6,C 5,C 4,H 13) 164.40 -0.000093 0.61 165.01 + 78. D(H 15,C 5,C 4,C 3) -137.84 -0.000087 0.70 -137.14 + 79. D(C 6,C 5,C 4,C 3) -14.69 -0.000102 0.60 -14.10 + 80. D(H 16,C 6,C 5,H 15) -69.03 0.000066 -0.73 -69.75 + 81. D(H 16,C 6,C 5,H 14) 46.45 0.000017 -0.73 45.72 + 82. D(H 16,C 6,C 5,C 4) 168.35 0.000096 -0.65 167.70 + 83. D(C 7,C 6,C 5,H 15) 167.95 0.000053 -0.59 167.37 + 84. D(C 7,C 6,C 5,H 14) -76.57 0.000004 -0.58 -77.16 + 85. D(C 7,C 6,C 5,C 4) 45.33 0.000083 -0.51 44.82 + 86. D(C 6,C 7,C 2,C 3) 42.55 -0.000076 0.59 43.14 + 87. D(C 6,C 7,C 2,C 1) 166.16 -0.000087 0.50 166.66 + 88. D(H 18,C 7,C 6,H 17) -63.11 0.000219 -0.13 -63.24 + 89. D(H 18,C 7,C 6,H 16) 53.38 -0.000018 0.07 53.45 + 90. D(C 2,C 7,C 6,H 17) 59.48 0.000142 -0.13 59.35 + 91. D(C 2,C 7,C 6,H 16) 175.97 -0.000095 0.07 176.04 + 92. D(C 2,C 7,C 6,C 5) -60.98 0.000014 -0.09 -61.08 + 93. D(H 18,C 7,C 2,H 11) 47.94 0.000087 0.33 48.27 + 94. D(H 18,C 7,C 6,C 5) 176.42 0.000091 -0.09 176.33 + 95. D(H 18,C 7,C 2,C 3) 166.28 -0.000084 0.51 166.79 + 96. D(H 18,C 7,C 2,C 1) -70.11 -0.000096 0.42 -69.69 + 97. D(C 6,C 7,C 2,H 11) -75.79 0.000096 0.41 -75.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.727 %) +Internal coordinates : 0.000 s ( 1.001 %) +B/P matrices and projection : 0.001 s (18.075 %) +Hessian update/contruction : 0.000 s ( 3.150 %) +Making the step : 0.001 s ( 8.335 %) +Converting the step to Cartesian: 0.000 s ( 0.791 %) +Storing new data : 0.000 s ( 0.275 %) +Checking convergence : 0.000 s ( 0.323 %) +Final printing : 0.004 s (67.307 %) +Total time : 0.006 s + +Time for energy+gradient : 4.229 s +Time for complete geometry iter : 4.860 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.194865 -0.356146 0.273465 + C 1.956874 0.022445 0.632920 + C 0.721328 -0.094851 -0.226254 + C 0.115190 1.272985 -0.479936 + C -1.204952 1.538512 -0.405940 + C -2.246783 0.490425 -0.115095 + C -1.684448 -0.929573 -0.259088 + C -0.312685 -1.047455 0.412822 + H 4.054733 -0.245650 0.952543 + H 3.395765 -0.794234 -0.719065 + H 1.792922 0.460160 1.635963 + H 1.037644 -0.518390 -1.209630 + H 0.823288 2.081650 -0.729008 + H -1.556241 2.570434 -0.579595 + H -2.649742 0.644134 0.914084 + H -3.120626 0.634331 -0.787613 + H -2.390481 -1.671703 0.167801 + H -1.583296 -1.175885 -1.339156 + H 0.068677 -2.088074 0.368499 + H -0.412034 -0.793114 1.492282 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.037421 -0.673019 0.516773 + 1 C 6.0000 0 12.011 3.697956 0.042415 1.196045 + 2 C 6.0000 0 12.011 1.363113 -0.179243 -0.427557 + 3 C 6.0000 0 12.011 0.217678 2.405594 -0.906947 + 4 C 6.0000 0 12.011 -2.277029 2.907366 -0.767115 + 5 C 6.0000 0 12.011 -4.245805 0.926770 -0.217497 + 6 C 6.0000 0 12.011 -3.183146 -1.756638 -0.489605 + 7 C 6.0000 0 12.011 -0.590890 -1.979402 0.780121 + 8 H 1.0000 0 1.008 7.662335 -0.464212 1.800046 + 9 H 1.0000 0 1.008 6.417067 -1.500885 -1.358837 + 10 H 1.0000 0 1.008 3.388132 0.869577 3.091522 + 11 H 1.0000 0 1.008 1.960862 -0.979616 -2.285870 + 12 H 1.0000 0 1.008 1.555788 3.933749 -1.377626 + 13 H 1.0000 0 1.008 -2.940870 4.857417 -1.095276 + 14 H 1.0000 0 1.008 -5.007287 1.217237 1.727368 + 15 H 1.0000 0 1.008 -5.897129 1.198712 -1.488373 + 16 H 1.0000 0 1.008 -4.517354 -3.159060 0.317098 + 17 H 1.0000 0 1.008 -2.991996 -2.222101 -2.530638 + 18 H 1.0000 0 1.008 0.129781 -3.945888 0.696362 + 19 H 1.0000 0 1.008 -0.778631 -1.498768 2.820005 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343563308911 0.00000000 0.00000000 + C 2 1 0 1.509473211895 125.45301670 0.00000000 + C 3 2 1 1.517476346325 110.61339226 240.70090041 + C 4 3 2 1.348612444255 124.00784878 224.03391472 + C 5 4 3 1.506149900058 123.41517167 357.44020491 + C 6 5 4 1.534062920509 111.86643197 345.90649945 + C 7 6 5 1.532022413669 110.99448370 44.82264363 + H 1 2 3 1.101239833001 121.74998800 180.23029105 + H 1 2 3 1.103357603703 121.35372516 0.17446731 + H 2 1 3 1.106603023538 119.37182189 179.95377915 + H 3 2 1 1.116454364850 107.39243502 358.25034942 + H 4 3 2 1.103348623154 116.23380734 43.46121881 + H 5 4 3 1.103822853312 119.14105228 178.35239805 + H 6 5 4 1.115890157947 109.39220370 108.38736023 + H 6 5 4 1.112021630311 109.67753728 222.86367429 + H 7 6 5 1.109717241935 110.46921479 167.69909131 + H 7 6 5 1.112406936969 109.23396911 284.47333027 + H 8 7 6 1.109184530897 111.25501856 176.33477797 + H 8 7 6 1.113460265930 109.13026626 59.13141592 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.538966697426 0.00000000 0.00000000 + C 2 1 0 2.852490976973 125.45301670 0.00000000 + C 3 2 1 2.867614709258 110.61339226 240.70090041 + C 4 3 2 2.548508180440 124.00784878 224.03391472 + C 5 4 3 2.846210827742 123.41517167 357.44020491 + C 6 5 4 2.898958791965 111.86643197 345.90649945 + C 7 6 5 2.895102792864 110.99448370 44.82264363 + H 1 2 3 2.081041692138 121.74998800 180.23029105 + H 1 2 3 2.085043698779 121.35372516 0.17446731 + H 2 1 3 2.091176653456 119.37182189 179.95377915 + H 3 2 1 2.109792990588 107.39243502 358.25034942 + H 4 3 2 2.085026727999 116.23380734 43.46121881 + H 5 4 3 2.085922893124 119.14105228 178.35239805 + H 6 5 4 2.108726794058 109.39220370 108.38736023 + H 6 5 4 2.101416336284 109.67753728 222.86367429 + H 7 6 5 2.097061673347 110.46921479 167.69909131 + H 7 6 5 2.102144460346 109.23396911 284.47333027 + H 8 7 6 2.096054995377 111.25501856 176.33477797 + H 8 7 6 2.104134963612 109.13026626 59.13141592 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8723 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1257 shell pairs + la=1 lb=1: 381 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.687305947105 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.245e-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 ... 86428 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4321 +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 *** + 1 -311.3830876994303480 0.00e+00 1.16e-04 9.37e-04 3.80e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -311.3831114617599951 -2.38e-05 3.65e-04 2.84e-03 2.94e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -311.3831726761573009 -6.12e-05 8.87e-05 4.31e-04 1.18e-04 0.1 + 4 -311.3831733308246612 -6.55e-07 5.60e-05 4.26e-04 1.52e-04 0.1 + 5 -311.3831731286491049 2.02e-07 4.21e-05 3.03e-04 1.85e-04 0.1 + 6 -311.3831735876534594 -4.59e-07 2.10e-05 1.66e-04 2.46e-05 0.1 + 7 -311.3831735529630578 3.47e-08 1.43e-05 9.42e-05 2.97e-05 0.1 + 8 -311.3831736261704464 -7.32e-08 6.08e-06 5.60e-05 1.23e-05 0.1 + 9 -311.3831736187106571 7.46e-09 4.20e-06 3.87e-05 2.60e-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 : -311.38317362668010 Eh -8473.16692 eV + +Components: +Nuclear Repulsion : 357.68730594710485 Eh 9733.16642 eV +Electronic Energy : -669.07047957378495 Eh -18206.33334 eV +One Electron Energy: -1127.26796861211596 Eh -30674.52089 eV +Two Electron Energy: 458.19748903833101 Eh 12468.18755 eV + +Virial components: +Potential Energy : -618.92602545134082 Eh -16841.83337 eV +Kinetic Energy : 307.54285182466077 Eh 8368.66645 eV +Virial Ratio : 2.01248711124071 + +DFT components: +N(Alpha) : 30.000011956857 electrons +N(Beta) : 30.000011956857 electrons +N(Total) : 60.000023913714 electrons +E(X) : -45.333328399200 Eh +E(C) : -1.966625283462 Eh +E(XC) : -47.299953682663 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4598e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8722e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1951e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9440e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5966e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1497e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018523433 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401697059203 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000504427 -0.000074475 0.000037735 + 2 C : 0.000421112 -0.000008641 0.000157901 + 3 C : 0.000180030 -0.000046204 -0.000056093 + 4 C : 0.000036183 0.000375672 -0.000150343 + 5 C : -0.000248461 0.000404047 -0.000107471 + 6 C : -0.000412008 0.000080818 0.000002049 + 7 C : -0.000315111 -0.000274886 -0.000049641 + 8 C : -0.000091933 -0.000330407 0.000127035 + 9 H : 0.000078937 -0.000008075 0.000016270 + 10 H : 0.000115767 -0.000023436 -0.000009523 + 11 H : 0.000114605 0.000012271 0.000080315 + 12 H : 0.000076006 -0.000022249 -0.000047814 + 13 H : 0.000023436 0.000138948 -0.000054173 + 14 H : -0.000043376 0.000120601 -0.000022052 + 15 H : -0.000114697 0.000031680 0.000030520 + 16 H : -0.000107252 0.000024195 -0.000021676 + 17 H : -0.000084667 -0.000088190 0.000008458 + 18 H : -0.000082060 -0.000082286 -0.000041812 + 19 H : -0.000025537 -0.000145438 0.000025334 + 20 H : -0.000025400 -0.000083944 0.000074979 + +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 ... 0.0012540635 +RMS gradient ... 0.0001618989 +MAX gradient ... 0.0005044275 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000402355 0.000098659 0.000018921 + 2 C : -0.000071715 0.000041257 0.000149596 + 3 C : -0.000168177 0.000028140 0.000092568 + 4 C : -0.000103222 -0.000217547 -0.000075296 + 5 C : 0.000073570 -0.000023830 0.000023183 + 6 C : 0.000323681 0.000084893 0.000116229 + 7 C : -0.000032961 0.000213430 -0.000161653 + 8 C : 0.000202955 -0.000047510 0.000149149 + 9 H : 0.000066773 -0.000041138 -0.000131100 + 10 H : 0.000161914 0.000000501 0.000096428 + 11 H : 0.000056128 -0.000046284 0.000006141 + 12 H : -0.000038480 0.000043386 -0.000054467 + 13 H : 0.000108293 -0.000093184 -0.000023891 + 14 H : -0.000113354 -0.000040240 0.000004439 + 15 H : -0.000050264 -0.000029363 0.000021336 + 16 H : 0.000012998 -0.000046982 -0.000020722 + 17 H : 0.000037557 -0.000033426 0.000060162 + 18 H : -0.000011465 -0.000089573 0.000009183 + 19 H : -0.000038338 0.000029002 -0.000246098 + 20 H : -0.000013536 0.000169810 -0.000034105 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000586321 0.0000798165 0.0001456843 + +Norm of the Cartesian gradient ... 0.0008905293 +RMS gradient ... 0.0001149668 +MAX gradient ... 0.0004023555 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.504 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.020 sec ( 3.9%) +RI-J Coulomb gradient .... 0.112 sec ( 22.1%) +XC gradient .... 0.341 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 .... -311.401697059 Eh +Current gradient norm .... 0.000890529 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999806260 +Lowest eigenvalues of augmented Hessian: + -0.000005600 0.004600990 0.014114892 0.015055991 0.024819565 +Length of the computed step .... 0.019687356 +The final length of the internal step .... 0.019687356 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0019989482 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0048578649 RMS(Int)= 0.0019983887 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002801 +Previously predicted energy change .... -0.000013082 +Actually observed energy change .... -0.000016406 +Ratio of predicted to observed change .... 1.254131683 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000164063 0.0000050000 NO + RMS gradient 0.0000864126 0.0001000000 YES + MAX gradient 0.0003454110 0.0003000000 NO + RMS step 0.0019989482 0.0020000000 YES + MAX step 0.0051516556 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.09 + Max(Dihed) 0.30 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) 1.3436 -0.000172 0.0002 1.3438 + 2. B(C 2,C 1) 1.5095 -0.000070 0.0001 1.5096 + 3. B(C 3,C 2) 1.5175 -0.000280 0.0003 1.5178 + 4. B(C 4,C 3) 1.3486 -0.000092 0.0002 1.3488 + 5. B(C 5,C 4) 1.5061 -0.000165 0.0002 1.5064 + 6. B(C 6,C 5) 1.5341 -0.000128 0.0004 1.5345 + 7. B(C 7,C 2) 1.5444 -0.000345 0.0007 1.5450 + 8. B(C 7,C 6) 1.5320 -0.000119 0.0004 1.5324 + 9. B(H 8,C 0) 1.1012 -0.000033 0.0000 1.1013 + 10. B(H 9,C 0) 1.1034 -0.000058 0.0001 1.1034 + 11. B(H 10,C 1) 1.1066 -0.000021 0.0000 1.1066 + 12. B(H 11,C 2) 1.1165 0.000021 -0.0001 1.1164 + 13. B(H 12,C 3) 1.1033 0.000007 -0.0000 1.1033 + 14. B(H 13,C 4) 1.1038 -0.000002 0.0000 1.1038 + 15. B(H 14,C 5) 1.1159 0.000033 -0.0001 1.1158 + 16. B(H 15,C 5) 1.1120 -0.000003 0.0000 1.1120 + 17. B(H 16,C 6) 1.1097 0.000021 -0.0001 1.1096 + 18. B(H 17,C 6) 1.1124 0.000011 -0.0001 1.1123 + 19. B(H 18,C 7) 1.1092 -0.000031 0.0000 1.1092 + 20. B(H 19,C 7) 1.1135 0.000006 -0.0000 1.1134 + 21. A(C 1,C 0,H 8) 121.75 0.000080 -0.03 121.72 + 22. A(H 8,C 0,H 9) 116.90 -0.000227 0.08 116.98 + 23. A(C 1,C 0,H 9) 121.35 0.000147 -0.05 121.30 + 24. A(C 0,C 1,H 10) 119.37 -0.000017 0.01 119.38 + 25. A(C 0,C 1,C 2) 125.45 -0.000093 0.01 125.47 + 26. A(C 2,C 1,H 10) 115.18 0.000110 -0.02 115.15 + 27. A(C 3,C 2,C 7) 110.96 0.000109 -0.07 110.89 + 28. A(C 1,C 2,C 3) 110.61 -0.000033 0.03 110.64 + 29. A(C 7,C 2,H 11) 108.67 0.000007 -0.03 108.64 + 30. A(C 1,C 2,C 7) 111.13 -0.000111 0.02 111.14 + 31. A(C 1,C 2,H 11) 107.39 0.000108 -0.03 107.37 + 32. A(C 3,C 2,H 11) 107.93 -0.000079 0.09 108.02 + 33. A(C 2,C 3,C 4) 124.01 -0.000004 -0.01 124.00 + 34. A(C 4,C 3,H 12) 119.76 0.000150 -0.03 119.73 + 35. A(C 2,C 3,H 12) 116.23 -0.000146 0.03 116.27 + 36. A(C 5,C 4,H 13) 117.44 -0.000075 0.02 117.45 + 37. A(C 3,C 4,H 13) 119.14 0.000171 -0.06 119.09 + 38. A(C 3,C 4,C 5) 123.42 -0.000096 0.04 123.46 + 39. A(H 14,C 5,H 15) 104.84 0.000011 0.02 104.87 + 40. A(C 6,C 5,H 15) 110.55 -0.000087 0.01 110.56 + 41. A(C 4,C 5,H 15) 109.68 -0.000007 -0.00 109.68 + 42. A(C 6,C 5,H 14) 110.27 -0.000008 -0.02 110.25 + 43. A(C 4,C 5,H 14) 109.39 0.000035 -0.02 109.37 + 44. A(C 4,C 5,C 6) 111.87 0.000053 0.01 111.88 + 45. A(C 7,C 6,H 17) 109.11 0.000014 -0.03 109.08 + 46. A(C 5,C 6,H 17) 109.23 0.000060 -0.03 109.21 + 47. A(C 7,C 6,H 16) 110.46 -0.000045 0.02 110.48 + 48. A(C 5,C 6,H 16) 110.47 0.000057 -0.02 110.45 + 49. A(C 5,C 6,C 7) 110.99 -0.000063 -0.00 110.99 + 50. A(H 16,C 6,H 17) 106.46 -0.000020 0.07 106.52 + 51. A(H 18,C 7,H 19) 106.48 0.000259 -0.03 106.45 + 52. A(C 2,C 7,C 6) 111.75 -0.000039 -0.04 111.71 + 53. A(C 6,C 7,H 19) 109.13 -0.000046 0.01 109.14 + 54. A(C 2,C 7,H 19) 108.66 -0.000150 0.01 108.67 + 55. A(C 6,C 7,H 18) 111.26 -0.000033 0.01 111.27 + 56. A(C 2,C 7,H 18) 109.39 0.000020 0.04 109.43 + 57. D(C 2,C 1,C 0,H 8) -179.77 -0.000018 0.03 -179.74 + 58. D(C 2,C 1,C 0,H 9) 0.17 -0.000009 0.02 0.19 + 59. D(H 10,C 1,C 0,H 9) -179.87 -0.000007 0.02 -179.85 + 60. D(H 10,C 1,C 0,H 8) 0.18 -0.000015 0.04 0.22 + 61. D(C 3,C 2,C 1,H 10) 60.75 0.000043 -0.18 60.57 + 62. D(C 7,C 2,C 1,C 0) 116.98 0.000007 -0.11 116.87 + 63. D(H 11,C 2,C 1,C 0) -1.75 -0.000005 -0.07 -1.82 + 64. D(C 3,C 2,C 1,C 0) -119.30 0.000045 -0.18 -119.48 + 65. D(C 7,C 2,C 1,H 10) -62.97 0.000005 -0.12 -63.09 + 66. D(C 4,C 3,C 2,H 11) 106.82 0.000046 -0.30 106.52 + 67. D(H 12,C 3,C 2,C 7) 167.27 -0.000005 -0.24 167.03 + 68. D(H 12,C 3,C 2,C 1) 43.46 0.000084 -0.23 43.23 + 69. D(C 4,C 3,C 2,C 7) -12.15 0.000022 -0.26 -12.42 + 70. D(C 4,C 3,C 2,C 1) -135.97 0.000111 -0.26 -136.22 + 71. D(C 5,C 4,C 3,C 2) -2.56 -0.000013 0.04 -2.52 + 72. D(H 13,C 4,C 3,H 12) -1.06 0.000004 -0.02 -1.07 + 73. D(H 13,C 4,C 3,C 2) 178.35 -0.000025 0.01 178.36 + 74. D(C 5,C 4,C 3,H 12) 178.03 0.000016 0.02 178.05 + 75. D(H 14,C 5,C 4,H 13) -72.51 0.000003 0.18 -72.33 + 76. D(H 14,C 5,C 4,C 3) 108.39 -0.000010 0.14 108.53 + 77. D(C 6,C 5,C 4,H 13) 165.01 -0.000047 0.21 165.22 + 78. D(H 15,C 5,C 4,C 3) -137.14 0.000019 0.15 -136.98 + 79. D(C 6,C 5,C 4,C 3) -14.09 -0.000060 0.17 -13.92 + 80. D(H 16,C 6,C 5,H 15) -69.76 -0.000028 -0.13 -69.88 + 81. D(H 16,C 6,C 5,H 14) 45.72 -0.000071 -0.11 45.61 + 82. D(H 16,C 6,C 5,C 4) 167.70 0.000005 -0.14 167.56 + 83. D(C 7,C 6,C 5,H 15) 167.37 0.000033 -0.13 167.24 + 84. D(C 7,C 6,C 5,H 14) -77.16 -0.000009 -0.11 -77.27 + 85. D(C 7,C 6,C 5,C 4) 44.82 0.000067 -0.14 44.68 + 86. D(C 6,C 7,C 2,C 3) 43.14 0.000009 0.27 43.41 + 87. D(C 6,C 7,C 2,C 1) 166.66 -0.000035 0.27 166.93 + 88. D(H 18,C 7,C 6,H 17) -63.24 0.000068 -0.18 -63.42 + 89. D(H 18,C 7,C 6,H 16) 53.45 0.000026 -0.11 53.34 + 90. D(C 2,C 7,C 6,H 17) 59.35 0.000042 -0.15 59.20 + 91. D(C 2,C 7,C 6,H 16) 176.04 0.000000 -0.07 175.97 + 92. D(C 2,C 7,C 6,C 5) -61.07 -0.000003 -0.10 -61.17 + 93. D(H 18,C 7,C 2,H 11) 48.27 -0.000019 0.25 48.52 + 94. D(H 18,C 7,C 6,C 5) 176.33 0.000024 -0.13 176.21 + 95. D(H 18,C 7,C 2,C 3) 166.79 -0.000046 0.29 167.09 + 96. D(H 18,C 7,C 2,C 1) -69.69 -0.000090 0.29 -69.40 + 97. D(C 6,C 7,C 2,H 11) -75.38 0.000036 0.23 -75.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.039 %) +Internal coordinates : 0.000 s ( 1.378 %) +B/P matrices and projection : 0.002 s (36.323 %) +Hessian update/contruction : 0.000 s ( 8.516 %) +Making the step : 0.001 s (29.862 %) +Converting the step to Cartesian: 0.000 s ( 2.281 %) +Storing new data : 0.000 s ( 0.745 %) +Checking convergence : 0.000 s ( 1.084 %) +Final printing : 0.001 s (18.726 %) +Total time : 0.004 s + +Time for energy+gradient : 4.514 s +Time for complete geometry iter : 5.137 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.195902 -0.358839 0.270822 + C 1.958973 0.022575 0.631648 + C 0.721614 -0.093474 -0.225322 + C 0.114569 1.274763 -0.476643 + C -1.206162 1.538675 -0.404670 + C -2.248199 0.489348 -0.117945 + C -1.683683 -0.930483 -0.259442 + C -0.312692 -1.045815 0.415301 + H 4.056543 -0.249256 0.949139 + H 3.393622 -0.798314 -0.721831 + H 1.797139 0.462048 1.634305 + H 1.036055 -0.517726 -1.208919 + H 0.821858 2.085119 -0.722440 + H -1.557255 2.570985 -0.576485 + H -2.654906 0.642668 0.909709 + H -3.119557 0.632404 -0.793894 + H -2.389825 -1.672682 0.166938 + H -1.579463 -1.176924 -1.339117 + H 0.069335 -2.086381 0.374948 + H -0.413872 -0.788687 1.493896 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.039380 -0.678108 0.511780 + 1 C 6.0000 0 12.011 3.701922 0.042660 1.193642 + 2 C 6.0000 0 12.011 1.363652 -0.176641 -0.425797 + 3 C 6.0000 0 12.011 0.216504 2.408953 -0.900725 + 4 C 6.0000 0 12.011 -2.279315 2.907675 -0.764715 + 5 C 6.0000 0 12.011 -4.248480 0.924734 -0.222884 + 6 C 6.0000 0 12.011 -3.181700 -1.758358 -0.490274 + 7 C 6.0000 0 12.011 -0.590902 -1.976304 0.784804 + 8 H 1.0000 0 1.008 7.665756 -0.471026 1.793613 + 9 H 1.0000 0 1.008 6.413016 -1.508595 -1.364062 + 10 H 1.0000 0 1.008 3.396101 0.873144 3.088390 + 11 H 1.0000 0 1.008 1.957860 -0.978360 -2.284527 + 12 H 1.0000 0 1.008 1.553086 3.940303 -1.365213 + 13 H 1.0000 0 1.008 -2.942785 4.858457 -1.089399 + 14 H 1.0000 0 1.008 -5.017045 1.214466 1.719101 + 15 H 1.0000 0 1.008 -5.895108 1.195069 -1.500241 + 16 H 1.0000 0 1.008 -4.516116 -3.160912 0.315467 + 17 H 1.0000 0 1.008 -2.984752 -2.224065 -2.530565 + 18 H 1.0000 0 1.008 0.131025 -3.942689 0.708549 + 19 H 1.0000 0 1.008 -0.782104 -1.490402 2.823055 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343750626185 0.00000000 0.00000000 + C 2 1 0 1.509610046979 125.46764135 0.00000000 + C 3 2 1 1.517807415104 110.64143601 240.52483592 + C 4 3 2 1.348761866621 123.99969966 223.77813071 + C 5 4 3 1.506366733326 123.45164750 357.48285004 + C 6 5 4 1.534476661889 111.87047555 346.07720530 + C 7 6 5 1.532382828920 110.98842272 44.68040239 + H 1 2 3 1.101283557684 121.71735980 180.26435872 + H 1 2 3 1.103444973035 121.30193879 0.19327963 + H 2 1 3 1.106638627123 119.38169610 179.95728900 + H 3 2 1 1.116390059507 107.36769244 358.18091629 + H 4 3 2 1.103335774136 116.26898121 43.22691712 + H 5 4 3 1.103834340052 119.08731759 178.35710625 + H 6 5 4 1.115791432657 109.37402312 108.52647666 + H 6 5 4 1.112041150195 109.67756342 223.01813430 + H 7 6 5 1.109638105326 110.44739939 167.56158117 + H 7 6 5 1.112337334642 109.20646230 284.38884171 + H 8 7 6 1.109211623427 111.26771481 176.20831233 + H 8 7 6 1.113427427086 109.13923084 59.03140119 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539320675775 0.00000000 0.00000000 + C 2 1 0 2.852749557805 125.46764135 0.00000000 + C 3 2 1 2.868240338581 110.64143601 240.52483592 + C 4 3 2 2.548790547790 123.99969966 223.77813071 + C 5 4 3 2.846620583235 123.45164750 357.48285004 + C 6 5 4 2.899740649865 111.87047555 346.07720530 + C 7 6 5 2.895783878982 110.98842272 44.68040239 + H 1 2 3 2.081124319812 121.71735980 180.26435872 + H 1 2 3 2.085208802889 121.30193879 0.19327963 + H 2 1 3 2.091243934480 119.38169610 179.95728900 + H 3 2 1 2.109671471100 107.36769244 358.18091629 + H 4 3 2 2.085002446875 116.26898121 43.22691712 + H 5 4 3 2.085944599916 119.08731759 178.35710625 + H 6 5 4 2.108540230298 109.37402312 108.52647666 + H 6 5 4 2.101453223520 109.67756342 223.01813430 + H 7 6 5 2.096912126830 110.44739939 167.56158117 + H 7 6 5 2.102012931009 109.20646230 284.38884171 + H 8 7 6 2.096106192840 111.26771481 176.20831233 + H 8 7 6 2.104072907190 109.13923084 59.03140119 + + + + ************************************************************ + * 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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8723 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1257 shell pairs + la=1 lb=1: 381 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.623957566486 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.259e-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 ... 86436 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4322 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 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 -311.3831637302398008 0.00e+00 1.71e-04 9.80e-04 9.57e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3831799004117897 -1.62e-05 8.63e-05 4.01e-04 1.01e-04 0.1 + 3 -311.3831812285305318 -1.33e-06 4.02e-05 3.61e-04 8.28e-05 0.1 + 4 -311.3831808896648567 3.39e-07 2.85e-05 2.79e-04 2.01e-04 0.1 + 5 -311.3831813086066518 -4.19e-07 1.01e-05 7.31e-05 1.19e-05 0.1 + 6 -311.3831812958382557 1.28e-08 6.52e-06 5.75e-05 2.00e-05 0.1 + 7 -311.3831813176529408 -2.18e-08 3.11e-06 2.71e-05 5.88e-06 0.1 + 8 -311.3831813158844284 1.77e-09 2.07e-06 1.86e-05 1.19e-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 : -311.38318131640307 Eh -8473.16713 eV + +Components: +Nuclear Repulsion : 357.62395756648556 Eh 9731.44262 eV +Electronic Energy : -669.00713888288863 Eh -18204.60975 eV +One Electron Energy: -1127.14238464489472 Eh -30671.10357 eV +Two Electron Energy: 458.13524576200609 Eh 12466.49382 eV + +Virial components: +Potential Energy : -618.92206241050417 Eh -16841.72553 eV +Kinetic Energy : 307.53888109410116 Eh 8368.55840 eV +Virial Ratio : 2.01250020878214 + +DFT components: +N(Alpha) : 30.000010458112 electrons +N(Beta) : 30.000010458112 electrons +N(Total) : 60.000020916224 electrons +E(X) : -45.332387413932 Eh +E(C) : -1.966538575212 Eh +E(XC) : -47.298925989144 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.7685e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8649e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0673e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2699e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1899e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8516e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.018519403 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401700719152 +------------------------- -------------------- + + + + ************************************************************ + * 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 : 0.000504155 -0.000074975 0.000036901 + 2 C : 0.000421080 -0.000008501 0.000157340 + 3 C : 0.000179997 -0.000045858 -0.000055766 + 4 C : 0.000036155 0.000376125 -0.000149242 + 5 C : -0.000248433 0.000403843 -0.000107093 + 6 C : -0.000411925 0.000080368 0.000001289 + 7 C : -0.000314699 -0.000275113 -0.000049804 + 8 C : -0.000092005 -0.000329893 0.000127710 + 9 H : 0.000078878 -0.000008173 0.000016132 + 10 H : 0.000115689 -0.000023532 -0.000009698 + 11 H : 0.000114563 0.000012295 0.000080021 + 12 H : 0.000076009 -0.000022195 -0.000047748 + 13 H : 0.000023405 0.000139076 -0.000053749 + 14 H : -0.000043388 0.000120577 -0.000021939 + 15 H : -0.000114683 0.000031521 0.000030240 + 16 H : -0.000107234 0.000024070 -0.000021970 + 17 H : -0.000084575 -0.000088240 0.000008384 + 18 H : -0.000081967 -0.000082386 -0.000041867 + 19 H : -0.000025570 -0.000145307 0.000025762 + 20 H : -0.000025451 -0.000083702 0.000075098 + +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 ... 0.0012535099 +RMS gradient ... 0.0001618274 +MAX gradient ... 0.0005041550 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000095583 0.000043557 -0.000011456 + 2 C : -0.000053462 0.000025170 0.000142279 + 3 C : 0.000000775 0.000132670 -0.000167097 + 4 C : -0.000032434 -0.000028297 -0.000010629 + 5 C : -0.000029453 0.000033500 0.000014219 + 6 C : 0.000066721 0.000147756 0.000136216 + 7 C : -0.000186613 -0.000084057 -0.000231881 + 8 C : 0.000153563 -0.000178731 0.000274996 + 9 H : 0.000048454 -0.000015692 -0.000032872 + 10 H : 0.000070444 -0.000010490 0.000009528 + 11 H : 0.000014149 -0.000014281 -0.000000589 + 12 H : 0.000010163 -0.000018611 0.000020118 + 13 H : 0.000078390 -0.000072545 -0.000017851 + 14 H : -0.000043863 -0.000016797 -0.000000897 + 15 H : -0.000009122 -0.000059485 -0.000010126 + 16 H : 0.000008953 -0.000035748 -0.000038417 + 17 H : 0.000037534 0.000025711 0.000097977 + 18 H : 0.000041098 0.000003787 0.000021517 + 19 H : -0.000054816 0.000002052 -0.000146511 + 20 H : -0.000024898 0.000120530 -0.000048524 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000675158 0.0000552036 0.0001551412 + +Norm of the Cartesian gradient ... 0.0006653021 +RMS gradient ... 0.0000858901 +MAX gradient ... 0.0002749955 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.550 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.030 sec ( 5.5%) +RI-J Coulomb gradient .... 0.150 sec ( 27.2%) +XC gradient .... 0.338 sec ( 61.5%) + +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 .... -311.401700719 Eh +Current gradient norm .... 0.000665302 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999928734 +Lowest eigenvalues of augmented Hessian: + -0.000001863 0.004351894 0.010973621 0.014642169 0.024928436 +Length of the computed step .... 0.011939323 +The final length of the internal step .... 0.011939323 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012122546 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0029362554 RMS(Int)= 0.0012120613 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000932 +Previously predicted energy change .... -0.000002801 +Actually observed energy change .... -0.000003660 +Ratio of predicted to observed change .... 1.306711682 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000036599 0.0000050000 YES + RMS gradient 0.0000420017 0.0001000000 YES + MAX gradient 0.0001965967 0.0003000000 YES + RMS step 0.0012122546 0.0020000000 YES + MAX step 0.0034437450 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.06 + Max(Dihed) 0.20 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) 1.3438 0.000026 0.0000 1.3438 + 2. B(C 2,C 1) 1.5096 0.000050 -0.0000 1.5096 + 3. B(C 3,C 2) 1.5178 -0.000070 0.0002 1.5180 + 4. B(C 4,C 3) 1.3488 0.000055 0.0000 1.3488 + 5. B(C 5,C 4) 1.5064 -0.000013 0.0001 1.5065 + 6. B(C 6,C 5) 1.5345 0.000039 0.0001 1.5345 + 7. B(C 7,C 2) 1.5450 0.000040 0.0001 1.5451 + 8. B(C 7,C 6) 1.5324 0.000077 -0.0000 1.5323 + 9. B(H 8,C 0) 1.1013 0.000016 -0.0000 1.1013 + 10. B(H 9,C 0) 1.1034 0.000008 0.0000 1.1035 + 11. B(H 10,C 1) 1.1066 -0.000008 0.0000 1.1067 + 12. B(H 11,C 2) 1.1164 -0.000008 -0.0000 1.1164 + 13. B(H 12,C 3) 1.1033 0.000002 -0.0000 1.1033 + 14. B(H 13,C 4) 1.1038 -0.000001 0.0000 1.1038 + 15. B(H 14,C 5) 1.1158 -0.000014 -0.0000 1.1158 + 16. B(H 15,C 5) 1.1120 0.000012 -0.0000 1.1120 + 17. B(H 16,C 6) 1.1096 -0.000004 -0.0000 1.1096 + 18. B(H 17,C 6) 1.1123 -0.000017 0.0000 1.1124 + 19. B(H 18,C 7) 1.1092 -0.000016 0.0000 1.1093 + 20. B(H 19,C 7) 1.1134 -0.000018 0.0000 1.1135 + 21. A(C 1,C 0,H 8) 121.72 0.000031 -0.02 121.70 + 22. A(H 8,C 0,H 9) 116.98 -0.000090 0.05 117.03 + 23. A(C 1,C 0,H 9) 121.30 0.000059 -0.03 121.27 + 24. A(C 0,C 1,H 10) 119.38 -0.000004 0.00 119.39 + 25. A(C 0,C 1,C 2) 125.47 -0.000023 0.01 125.48 + 26. A(C 2,C 1,H 10) 115.15 0.000028 -0.01 115.14 + 27. A(C 3,C 2,C 7) 110.89 0.000033 -0.04 110.85 + 28. A(C 1,C 2,C 3) 110.64 -0.000018 0.02 110.66 + 29. A(C 7,C 2,H 11) 108.64 -0.000001 -0.02 108.62 + 30. A(C 1,C 2,C 7) 111.14 -0.000051 0.03 111.18 + 31. A(C 1,C 2,H 11) 107.37 0.000032 -0.02 107.35 + 32. A(C 3,C 2,H 11) 108.02 0.000006 0.01 108.03 + 33. A(C 2,C 3,C 4) 124.00 0.000012 -0.01 123.99 + 34. A(C 4,C 3,H 12) 119.73 0.000105 -0.03 119.70 + 35. A(C 2,C 3,H 12) 116.27 -0.000117 0.04 116.31 + 36. A(C 5,C 4,H 13) 117.46 -0.000026 0.01 117.47 + 37. A(C 3,C 4,H 13) 119.09 0.000066 -0.03 119.06 + 38. A(C 3,C 4,C 5) 123.45 -0.000040 0.02 123.47 + 39. A(H 14,C 5,H 15) 104.87 0.000024 -0.00 104.86 + 40. A(C 6,C 5,H 15) 110.56 -0.000061 0.03 110.59 + 41. A(C 4,C 5,H 15) 109.68 -0.000002 0.01 109.68 + 42. A(C 6,C 5,H 14) 110.25 -0.000040 0.00 110.26 + 43. A(C 4,C 5,H 14) 109.37 0.000036 -0.03 109.34 + 44. A(C 4,C 5,C 6) 111.87 0.000042 -0.00 111.87 + 45. A(C 7,C 6,H 17) 109.08 -0.000037 -0.01 109.07 + 46. A(C 5,C 6,H 17) 109.21 0.000046 -0.03 109.18 + 47. A(C 7,C 6,H 16) 110.48 -0.000025 0.03 110.51 + 48. A(C 5,C 6,H 16) 110.45 0.000014 0.00 110.45 + 49. A(C 5,C 6,C 7) 110.99 -0.000048 0.01 111.00 + 50. A(H 16,C 6,H 17) 106.52 0.000054 -0.01 106.52 + 51. A(H 18,C 7,H 19) 106.45 0.000197 -0.06 106.39 + 52. A(C 2,C 7,C 6) 111.71 -0.000035 -0.02 111.70 + 53. A(C 6,C 7,H 19) 109.14 -0.000060 0.02 109.16 + 54. A(C 2,C 7,H 19) 108.67 -0.000099 0.02 108.70 + 55. A(C 6,C 7,H 18) 111.27 -0.000032 0.03 111.30 + 56. A(C 2,C 7,H 18) 109.43 0.000038 0.01 109.44 + 57. D(C 2,C 1,C 0,H 8) -179.74 -0.000003 0.02 -179.72 + 58. D(C 2,C 1,C 0,H 9) 0.19 -0.000003 0.01 0.21 + 59. D(H 10,C 1,C 0,H 9) -179.85 -0.000002 0.01 -179.84 + 60. D(H 10,C 1,C 0,H 8) 0.22 -0.000002 0.01 0.23 + 61. D(C 3,C 2,C 1,H 10) 60.57 0.000008 -0.11 60.45 + 62. D(C 7,C 2,C 1,C 0) 116.87 0.000015 -0.11 116.75 + 63. D(H 11,C 2,C 1,C 0) -1.82 0.000025 -0.10 -1.92 + 64. D(C 3,C 2,C 1,C 0) -119.48 0.000009 -0.12 -119.60 + 65. D(C 7,C 2,C 1,H 10) -63.09 0.000014 -0.11 -63.20 + 66. D(C 4,C 3,C 2,H 11) 106.52 0.000022 -0.19 106.34 + 67. D(H 12,C 3,C 2,C 7) 167.03 -0.000008 -0.13 166.90 + 68. D(H 12,C 3,C 2,C 1) 43.23 0.000046 -0.16 43.07 + 69. D(C 4,C 3,C 2,C 7) -12.42 0.000000 -0.16 -12.57 + 70. D(C 4,C 3,C 2,C 1) -136.22 0.000055 -0.19 -136.41 + 71. D(C 5,C 4,C 3,C 2) -2.52 -0.000010 0.06 -2.46 + 72. D(H 13,C 4,C 3,H 12) -1.07 -0.000006 -0.01 -1.08 + 73. D(H 13,C 4,C 3,C 2) 178.36 -0.000016 0.02 178.38 + 74. D(C 5,C 4,C 3,H 12) 178.05 -0.000000 0.03 178.08 + 75. D(H 14,C 5,C 4,H 13) -72.33 -0.000015 0.09 -72.25 + 76. D(H 14,C 5,C 4,C 3) 108.53 -0.000022 0.04 108.57 + 77. D(C 6,C 5,C 4,H 13) 165.22 -0.000018 0.10 165.32 + 78. D(H 15,C 5,C 4,C 3) -136.98 0.000026 0.03 -136.95 + 79. D(C 6,C 5,C 4,C 3) -13.92 -0.000025 0.06 -13.86 + 80. D(H 16,C 6,C 5,H 15) -69.88 -0.000033 0.00 -69.88 + 81. D(H 16,C 6,C 5,H 14) 45.62 -0.000063 0.02 45.63 + 82. D(H 16,C 6,C 5,C 4) 167.56 -0.000016 -0.02 167.54 + 83. D(C 7,C 6,C 5,H 15) 167.24 0.000022 -0.04 167.20 + 84. D(C 7,C 6,C 5,H 14) -77.27 -0.000008 -0.03 -77.29 + 85. D(C 7,C 6,C 5,C 4) 44.68 0.000039 -0.06 44.62 + 86. D(C 6,C 7,C 2,C 3) 43.41 0.000021 0.14 43.55 + 87. D(C 6,C 7,C 2,C 1) 166.93 -0.000015 0.16 167.09 + 88. D(H 18,C 7,C 6,H 17) -63.43 -0.000005 -0.10 -63.53 + 89. D(H 18,C 7,C 6,H 16) 53.34 0.000024 -0.10 53.25 + 90. D(C 2,C 7,C 6,H 17) 59.20 -0.000005 -0.08 59.12 + 91. D(C 2,C 7,C 6,H 16) 175.97 0.000025 -0.07 175.90 + 92. D(C 2,C 7,C 6,C 5) -61.17 -0.000008 -0.05 -61.21 + 93. D(H 18,C 7,C 2,H 11) 48.52 -0.000044 0.18 48.70 + 94. D(H 18,C 7,C 6,C 5) 176.21 -0.000009 -0.07 176.14 + 95. D(H 18,C 7,C 2,C 3) 167.09 -0.000017 0.17 167.26 + 96. D(H 18,C 7,C 2,C 1) -69.40 -0.000053 0.20 -69.20 + 97. D(C 6,C 7,C 2,H 11) -75.15 -0.000006 0.15 -75.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.388 %) +Internal coordinates : 0.000 s ( 0.388 %) +B/P matrices and projection : 0.001 s (11.953 %) +Hessian update/contruction : 0.000 s ( 4.332 %) +Making the step : 0.001 s (10.625 %) +Converting the step to Cartesian: 0.000 s ( 0.981 %) +Storing new data : 0.000 s ( 0.347 %) +Checking convergence : 0.000 s ( 0.409 %) +Final printing : 0.003 s (70.556 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.196271 -0.360788 0.269338 + C 1.960213 0.022831 0.630969 + C 0.721692 -0.092523 -0.224364 + C 0.114099 1.275910 -0.474580 + C -1.206965 1.538702 -0.404286 + C -2.248945 0.488596 -0.119608 + C -1.682933 -0.930854 -0.259604 + C -0.312641 -1.044724 0.416711 + H 4.057513 -0.251652 0.946952 + H 3.391842 -0.801580 -0.723178 + H 1.799933 0.463729 1.633280 + H 1.034978 -0.516744 -1.208341 + H 0.820679 2.087457 -0.718444 + H -1.558074 2.571128 -0.575411 + H -2.657425 0.642082 0.907315 + H -3.119233 0.631144 -0.797018 + H -2.389250 -1.673503 0.165665 + H -1.577048 -1.177244 -1.339143 + H 0.070170 -2.085133 0.378695 + H -0.414879 -0.786832 1.495050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.040077 -0.681790 0.508974 + 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 + 2 C 6.0000 0 12.011 1.363801 -0.174844 -0.423986 + 3 C 6.0000 0 12.011 0.215617 2.411120 -0.896827 + 4 C 6.0000 0 12.011 -2.280834 2.907725 -0.763990 + 5 C 6.0000 0 12.011 -4.249889 0.923314 -0.226026 + 6 C 6.0000 0 12.011 -3.180283 -1.759060 -0.490581 + 7 C 6.0000 0 12.011 -0.590805 -1.974243 0.787469 + 8 H 1.0000 0 1.008 7.667588 -0.475554 1.789479 + 9 H 1.0000 0 1.008 6.409652 -1.514766 -1.366608 + 10 H 1.0000 0 1.008 3.401381 0.876322 3.086452 + 11 H 1.0000 0 1.008 1.955825 -0.976504 -2.283433 + 12 H 1.0000 0 1.008 1.550858 3.944723 -1.357663 + 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 + 14 H 1.0000 0 1.008 -5.021806 1.213359 1.714577 + 15 H 1.0000 0 1.008 -5.894495 1.192690 -1.506145 + 16 H 1.0000 0 1.008 -4.515029 -3.162463 0.313062 + 17 H 1.0000 0 1.008 -2.980188 -2.224668 -2.530613 + 18 H 1.0000 0 1.008 0.132602 -3.940331 0.715629 + 19 H 1.0000 0 1.008 -0.784007 -1.486897 2.825236 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343793362023 0.00000000 0.00000000 + C 2 1 0 1.509580908739 125.47651548 0.00000000 + C 3 2 1 1.518020518339 110.66436663 240.40201577 + C 4 3 2 1.348781910006 123.99184004 223.59204140 + C 5 4 3 1.506480629162 123.46908854 357.54104244 + C 6 5 4 1.534538439024 111.86505104 346.13944574 + C 7 6 5 1.532341369286 110.99666781 44.61583545 + H 1 2 3 1.101275966194 121.69968895 180.28268928 + H 1 2 3 1.103463760645 121.27287801 0.20757285 + H 2 1 3 1.106665508990 119.38592899 179.94869580 + H 3 2 1 1.116387545865 107.34960846 358.07842348 + H 4 3 2 1.103328151705 116.30634164 43.06537502 + H 5 4 3 1.103841164040 119.05796313 178.37429470 + H 6 5 4 1.115788734815 109.34439261 108.56994737 + H 6 5 4 1.112027610594 109.68436915 223.04646947 + H 7 6 5 1.109623913618 110.44666577 167.54279153 + H 7 6 5 1.112350157970 109.18026606 284.34615155 + H 8 7 6 1.109252234415 111.29586001 176.13927825 + H 8 7 6 1.113452861149 109.15469817 59.01393912 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539401434805 0.00000000 0.00000000 + C 2 1 0 2.852694494513 125.47651548 0.00000000 + C 3 2 1 2.868643045333 110.66436663 240.40201577 + C 4 3 2 2.548828424299 123.99184004 223.59204140 + C 5 4 3 2.846835815173 123.46908854 357.54104244 + C 6 5 4 2.899857391731 111.86505104 346.13944574 + C 7 6 5 2.895705531628 110.99666781 44.61583545 + H 1 2 3 2.081109973975 121.69968895 180.28268928 + H 1 2 3 2.085244306327 121.27287801 0.20757285 + H 2 1 3 2.091294733847 119.38592899 179.94869580 + H 3 2 1 2.109666721006 107.34960846 358.07842348 + H 4 3 2 2.084988042567 116.30634164 43.06537502 + H 5 4 3 2.085957495384 119.05796313 178.37429470 + H 6 5 4 2.108535132114 109.34439261 108.56994737 + H 6 5 4 2.101427637381 109.68436915 223.04646947 + H 7 6 5 2.096885308389 110.44666577 167.54279153 + H 7 6 5 2.102037163587 109.18026606 284.34615155 + H 8 7 6 2.096182936484 111.29586001 176.13927825 + H 8 7 6 2.104120970603 109.15469817 59.01393912 + +--------------------- +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 ... 3361 +Total number of primitive shell pairs ... 12386 +Primitive shell pairs kept ... 8723 + la=0 lb=0: 1120 shell pairs + la=1 lb=0: 1257 shell pairs + la=1 lb=1: 381 shell pairs + la=2 lb=0: 360 shell pairs + la=2 lb=1: 210 shell pairs + la=2 lb=2: 33 shell pairs + +Checking whether 4 symmetric matrices of dimension 172 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.84 + MB left = 4088.16 + 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= 357.603259109332 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.268e-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 ... 86437 +Total number of batches ... 1359 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4322 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 357.6032591093 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 -311.3831774002686075 0.00e+00 1.05e-04 5.80e-04 6.35e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -311.3831836913350912 -6.29e-06 5.36e-05 2.39e-04 6.68e-05 0.1 + 3 -311.3831842410466493 -5.50e-07 1.74e-05 1.86e-04 3.54e-05 0.1 + 4 -311.3831841681514447 7.29e-08 1.21e-05 1.38e-04 9.58e-05 0.1 + 5 -311.3831842540918728 -8.59e-08 4.07e-06 3.36e-05 4.72e-06 0.1 + 6 -311.3831842543224298 -2.31e-10 2.37e-06 2.75e-05 1.04e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.38318425577921 Eh -8473.16721 eV + +Components: +Nuclear Repulsion : 357.60325910933187 Eh 9730.87939 eV +Electronic Energy : -668.98644336511109 Eh -18204.04660 eV +One Electron Energy: -1127.10115087334020 Eh -30669.98155 eV +Two Electron Energy: 458.11470750822912 Eh 12465.93495 eV + +Virial components: +Potential Energy : -618.92107599352664 Eh -16841.69869 eV +Kinetic Energy : 307.53789173774743 Eh 8368.53148 eV +Virial Ratio : 2.01250347557598 + +DFT components: +N(Alpha) : 30.000009613438 electrons +N(Beta) : 30.000009613438 electrons +N(Total) : 60.000019226876 electrons +E(X) : -45.332145436037 Eh +E(C) : -1.966515969238 Eh +E(XC) : -47.298661405275 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.3056e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7549e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3688e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.2506e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0381e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0120e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.905876 -269.5526 + 1 2.0000 -9.899445 -269.3776 + 2 2.0000 -9.899313 -269.3740 + 3 2.0000 -9.896052 -269.2853 + 4 2.0000 -9.895870 -269.2803 + 5 2.0000 -9.893858 -269.2256 + 6 2.0000 -9.891739 -269.1679 + 7 2.0000 -9.891211 -269.1535 + 8 2.0000 -0.756227 -20.5780 + 9 2.0000 -0.699429 -19.0324 + 10 2.0000 -0.659523 -17.9465 + 11 2.0000 -0.640978 -17.4419 + 12 2.0000 -0.553925 -15.0731 + 13 2.0000 -0.532601 -14.4928 + 14 2.0000 -0.490380 -13.3439 + 15 2.0000 -0.456101 -12.4111 + 16 2.0000 -0.438912 -11.9434 + 17 2.0000 -0.401094 -10.9143 + 18 2.0000 -0.387207 -10.5364 + 19 2.0000 -0.378519 -10.3000 + 20 2.0000 -0.364624 -9.9219 + 21 2.0000 -0.345215 -9.3938 + 22 2.0000 -0.340040 -9.2529 + 23 2.0000 -0.325683 -8.8623 + 24 2.0000 -0.308829 -8.4037 + 25 2.0000 -0.285130 -7.7588 + 26 2.0000 -0.276091 -7.5128 + 27 2.0000 -0.270816 -7.3693 + 28 2.0000 -0.227876 -6.2008 + 29 2.0000 -0.210332 -5.7234 + 30 0.0000 -0.030512 -0.8303 + 31 0.0000 -0.005119 -0.1393 + 32 0.0000 0.036442 0.9917 + 33 0.0000 0.052715 1.4345 + 34 0.0000 0.068565 1.8657 + 35 0.0000 0.074958 2.0397 + 36 0.0000 0.086518 2.3543 + 37 0.0000 0.088519 2.4087 + 38 0.0000 0.106960 2.9105 + 39 0.0000 0.113241 3.0815 + 40 0.0000 0.127033 3.4567 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.054267 + 1 C : -0.036678 + 2 C : -0.020690 + 3 C : -0.034377 + 4 C : -0.085333 + 5 C : 0.037867 + 6 C : -0.007695 + 7 C : 0.006884 + 8 H : 0.030671 + 9 H : 0.023508 + 10 H : 0.009056 + 11 H : 0.015413 + 12 H : 0.000407 + 13 H : 0.002939 + 14 H : 0.028431 + 15 H : 0.021882 + 16 H : 0.013910 + 17 H : 0.018865 + 18 H : 0.015931 + 19 H : 0.013276 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.128332 s : 3.128332 + pz : 0.926183 p : 2.903147 + px : 0.967086 + py : 1.009879 + dz2 : 0.004219 d : 0.022788 + dxz : 0.007941 + dyz : 0.001826 + dx2y2 : 0.004520 + dxy : 0.004282 + + 1 C s : 3.169372 s : 3.169372 + pz : 0.943430 p : 2.835070 + px : 0.931495 + py : 0.960145 + dz2 : 0.006975 d : 0.032236 + dxz : 0.009116 + dyz : 0.002900 + dx2y2 : 0.006141 + dxy : 0.007104 + + 2 C s : 3.038496 s : 3.038496 + pz : 0.994970 p : 2.941264 + px : 0.970685 + py : 0.975608 + dz2 : 0.007449 d : 0.040931 + dxz : 0.008547 + dyz : 0.007324 + dx2y2 : 0.008761 + dxy : 0.008849 + + 3 C s : 3.170490 s : 3.170490 + pz : 1.006077 p : 2.832981 + px : 0.932415 + py : 0.894489 + dz2 : 0.002031 d : 0.030905 + dxz : 0.006032 + dyz : 0.003116 + dx2y2 : 0.008168 + dxy : 0.011558 + + 4 C s : 3.170011 s : 3.170011 + pz : 0.996746 p : 2.883580 + px : 0.987066 + py : 0.899768 + dz2 : 0.002334 d : 0.031742 + dxz : 0.007385 + dyz : 0.001715 + dx2y2 : 0.010276 + dxy : 0.010033 + + 5 C s : 2.964650 s : 2.964650 + pz : 0.998516 p : 2.964460 + px : 1.003901 + py : 0.962043 + dz2 : 0.005756 d : 0.033023 + dxz : 0.007473 + dyz : 0.004851 + dx2y2 : 0.007345 + dxy : 0.007598 + + 6 C s : 3.018763 s : 3.018763 + pz : 0.999266 p : 2.956285 + px : 0.966430 + py : 0.990588 + dz2 : 0.008068 d : 0.032647 + dxz : 0.005140 + dyz : 0.004552 + dx2y2 : 0.006153 + dxy : 0.008734 + + 7 C s : 3.030120 s : 3.030120 + pz : 0.999825 p : 2.930734 + px : 0.950499 + py : 0.980410 + dz2 : 0.008942 d : 0.032262 + dxz : 0.005985 + dyz : 0.002800 + dx2y2 : 0.007421 + dxy : 0.007115 + + 8 H s : 0.946320 s : 0.946320 + pz : 0.007998 p : 0.023009 + px : 0.009998 + py : 0.005013 + + 9 H s : 0.953440 s : 0.953440 + pz : 0.012043 p : 0.023053 + px : 0.004602 + py : 0.006408 + + 10 H s : 0.968795 s : 0.968795 + pz : 0.012045 p : 0.022149 + px : 0.003899 + py : 0.006204 + + 11 H s : 0.963499 s : 0.963499 + pz : 0.010990 p : 0.021087 + px : 0.004738 + py : 0.005360 + + 12 H s : 0.977398 s : 0.977398 + pz : 0.005329 p : 0.022195 + px : 0.007959 + py : 0.008907 + + 13 H s : 0.974980 s : 0.974980 + pz : 0.005087 p : 0.022081 + px : 0.004692 + py : 0.012301 + + 14 H s : 0.949398 s : 0.949398 + pz : 0.011943 p : 0.022171 + px : 0.005968 + py : 0.004260 + + 15 H s : 0.956158 s : 0.956158 + pz : 0.008267 p : 0.021960 + px : 0.009543 + py : 0.004150 + + 16 H s : 0.964474 s : 0.964474 + pz : 0.006059 p : 0.021617 + px : 0.007575 + py : 0.007982 + + 17 H s : 0.959411 s : 0.959411 + pz : 0.012426 p : 0.021725 + px : 0.004496 + py : 0.004803 + + 18 H s : 0.962484 s : 0.962484 + pz : 0.004790 p : 0.021584 + px : 0.004939 + py : 0.011856 + + 19 H s : 0.965035 s : 0.965035 + pz : 0.012272 p : 0.021689 + px : 0.004194 + py : 0.005223 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.074841 + 1 C : -0.021270 + 2 C : -0.045950 + 3 C : -0.042643 + 4 C : -0.045333 + 5 C : -0.050217 + 6 C : -0.043939 + 7 C : -0.032959 + 8 H : 0.028054 + 9 H : 0.024536 + 10 H : 0.028134 + 11 H : 0.037554 + 12 H : 0.028145 + 13 H : 0.027621 + 14 H : 0.036471 + 15 H : 0.035232 + 16 H : 0.028218 + 17 H : 0.028077 + 18 H : 0.028848 + 19 H : 0.026263 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.898680 s : 2.898680 + pz : 1.037412 p : 3.111662 + px : 1.063275 + py : 1.010975 + dz2 : 0.012686 d : 0.064498 + dxz : 0.023064 + dyz : 0.005077 + dx2y2 : 0.013373 + dxy : 0.010298 + + 1 C s : 2.891469 s : 2.891469 + pz : 1.024635 p : 3.044704 + px : 1.059965 + py : 0.960104 + dz2 : 0.018164 d : 0.085097 + dxz : 0.026229 + dyz : 0.007160 + dx2y2 : 0.017211 + dxy : 0.016332 + + 2 C s : 2.844383 s : 2.844383 + pz : 1.045525 p : 3.098343 + px : 1.017984 + py : 1.034834 + dz2 : 0.017842 d : 0.103224 + dxz : 0.023542 + dyz : 0.017733 + dx2y2 : 0.020856 + dxy : 0.023252 + + 3 C s : 2.884547 s : 2.884547 + pz : 0.988222 p : 3.074610 + px : 1.070341 + py : 1.016047 + dz2 : 0.005161 d : 0.083486 + dxz : 0.013016 + dyz : 0.006259 + dx2y2 : 0.025248 + dxy : 0.033801 + + 4 C s : 2.882101 s : 2.882101 + pz : 0.980925 p : 3.078937 + px : 1.073969 + py : 1.024043 + dz2 : 0.005723 d : 0.084294 + dxz : 0.015142 + dyz : 0.003292 + dx2y2 : 0.029569 + dxy : 0.030568 + + 5 C s : 2.843641 s : 2.843641 + pz : 1.057894 p : 3.120511 + px : 1.034349 + py : 1.028269 + dz2 : 0.016278 d : 0.086065 + dxz : 0.020204 + dyz : 0.009497 + dx2y2 : 0.018077 + dxy : 0.022009 + + 6 C s : 2.846867 s : 2.846867 + pz : 1.057932 p : 3.113043 + px : 1.029450 + py : 1.025661 + dz2 : 0.021563 d : 0.084030 + dxz : 0.013332 + dyz : 0.010084 + dx2y2 : 0.017469 + dxy : 0.021582 + + 7 C s : 2.851055 s : 2.851055 + pz : 1.047714 p : 3.098406 + px : 1.012232 + py : 1.038460 + dz2 : 0.023050 d : 0.083498 + dxz : 0.015345 + dyz : 0.006997 + dx2y2 : 0.019478 + dxy : 0.018627 + + 8 H s : 0.905078 s : 0.905078 + pz : 0.023704 p : 0.066868 + px : 0.028654 + py : 0.014510 + + 9 H s : 0.908820 s : 0.908820 + pz : 0.036600 p : 0.066643 + px : 0.011151 + py : 0.018892 + + 10 H s : 0.906071 s : 0.906071 + pz : 0.036848 p : 0.065795 + px : 0.011165 + py : 0.017782 + + 11 H s : 0.897907 s : 0.897907 + pz : 0.033959 p : 0.064539 + px : 0.014066 + py : 0.016513 + + 12 H s : 0.904569 s : 0.904569 + pz : 0.015926 p : 0.067287 + px : 0.022598 + py : 0.028763 + + 13 H s : 0.905720 s : 0.905720 + pz : 0.015092 p : 0.066659 + px : 0.013705 + py : 0.037862 + + 14 H s : 0.899341 s : 0.899341 + pz : 0.035168 p : 0.064189 + px : 0.016027 + py : 0.012993 + + 15 H s : 0.900476 s : 0.900476 + pz : 0.022572 p : 0.064292 + px : 0.028667 + py : 0.013054 + + 16 H s : 0.907314 s : 0.907314 + pz : 0.016350 p : 0.064468 + px : 0.023620 + py : 0.024498 + + 17 H s : 0.907745 s : 0.907745 + pz : 0.037850 p : 0.064178 + px : 0.012779 + py : 0.013549 + + 18 H s : 0.906355 s : 0.906355 + pz : 0.012385 p : 0.064797 + px : 0.015889 + py : 0.036524 + + 19 H s : 0.909316 s : 0.909316 + pz : 0.038216 p : 0.064421 + px : 0.012570 + py : 0.013635 + + + + ***************************** + * 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 6.0543 6.0000 -0.0543 3.9405 3.9405 -0.0000 + 1 C 6.0367 6.0000 -0.0367 4.0495 4.0495 -0.0000 + 2 C 6.0207 6.0000 -0.0207 3.9525 3.9525 -0.0000 + 3 C 6.0344 6.0000 -0.0344 3.9474 3.9474 -0.0000 + 4 C 6.0853 6.0000 -0.0853 4.0120 4.0120 -0.0000 + 5 C 5.9621 6.0000 0.0379 3.9975 3.9975 0.0000 + 6 C 6.0077 6.0000 -0.0077 4.1011 4.1011 0.0000 + 7 C 5.9931 6.0000 0.0069 4.0333 4.0333 -0.0000 + 8 H 0.9693 1.0000 0.0307 0.9741 0.9741 -0.0000 + 9 H 0.9765 1.0000 0.0235 0.9855 0.9855 -0.0000 + 10 H 0.9909 1.0000 0.0091 0.9874 0.9874 0.0000 + 11 H 0.9846 1.0000 0.0154 0.9853 0.9853 -0.0000 + 12 H 0.9996 1.0000 0.0004 0.9853 0.9853 -0.0000 + 13 H 0.9971 1.0000 0.0029 0.9806 0.9806 0.0000 + 14 H 0.9716 1.0000 0.0284 0.9788 0.9788 -0.0000 + 15 H 0.9781 1.0000 0.0219 0.9765 0.9765 0.0000 + 16 H 0.9861 1.0000 0.0139 0.9740 0.9740 0.0000 + 17 H 0.9811 1.0000 0.0189 0.9763 0.9763 -0.0000 + 18 H 0.9841 1.0000 0.0159 0.9782 0.9782 0.0000 + 19 H 0.9867 1.0000 0.0133 0.9876 0.9876 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0008 B( 0-C , 8-H ) : 0.9412 B( 0-C , 9-H ) : 0.9445 +B( 1-C , 2-C ) : 1.0188 B( 1-C , 10-H ) : 0.9479 B( 2-C , 3-C ) : 0.9787 +B( 2-C , 7-C ) : 1.0434 B( 2-C , 11-H ) : 0.8854 B( 3-C , 4-C ) : 1.9134 +B( 3-C , 12-H ) : 0.9574 B( 4-C , 5-C ) : 1.0416 B( 4-C , 13-H ) : 0.9518 +B( 5-C , 6-C ) : 1.0978 B( 5-C , 14-H ) : 0.9109 B( 5-C , 15-H ) : 0.9205 +B( 6-C , 7-C ) : 1.0864 B( 6-C , 16-H ) : 0.9282 B( 6-C , 17-H ) : 0.9328 +B( 7-C , 18-H ) : 0.9284 B( 7-C , 19-H ) : 0.9330 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.082 sec +Sum of individual times .... 0.976 sec ( 90.1%) + +SCF preparation .... 0.404 sec ( 37.3%) +Fock matrix formation .... 0.505 sec ( 46.7%) + Startup .... 0.001 sec ( 0.2% of F) + Split-RI-J .... 0.180 sec ( 35.7% of F) + XC integration .... 0.395 sec ( 78.1% of F) + Basis function eval. .... 0.105 sec ( 26.7% of XC) + Density eval. .... 0.056 sec ( 14.2% of XC) + XC-Functional eval. .... 0.018 sec ( 4.6% of XC) + XC-Potential eval. .... 0.064 sec ( 16.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.005 sec ( 0.5%) +Total Energy calculation .... 0.003 sec ( 0.3%) +Population analysis .... 0.021 sec ( 1.9%) +Orbital Transformation .... 0.004 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.006 sec ( 0.5%) +SOSCF solution .... 0.027 sec ( 2.5%) +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.018517697 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.401701952637 +------------------------- -------------------- + + *** 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 ... 0.103939 0.172429 -0.031794 + +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 : -311.3831842557792129 Eh +Basis : AO + X Y Z +Electronic contribution: 0.904706493 1.789487033 -0.342132439 +Nuclear contribution : -1.126578952 -1.868937449 0.344610801 + ----------------------------------------- +Total Dipole Moment : -0.221872459 -0.079450415 0.002478362 + ----------------------------------------- +Magnitude (a.u.) : 0.235681775 +Magnitude (Debye) : 0.599055464 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146737 0.044865 0.037025 +Rotational constants in MHz : 4399.053912 1345.032494 1109.972981 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.208673 -0.109280 0.007699 +x,y,z [Debye]: 0.530405 -0.277768 0.019570 + + + +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 ... 43.006 sec (= 0.717 min) +Startup calculation ... 9.379 sec (= 0.156 min) 21.8 % +SCF iterations ... 22.078 sec (= 0.368 min) 51.3 % +Property calculations ... 0.654 sec (= 0.011 min) 1.5 % +SCF Gradient evaluation ... 10.844 sec (= 0.181 min) 25.2 % +Geometry relaxation ... 0.051 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 49 seconds 554 msec diff --git a/Butadien/p_{0,6}/orca_sscc.out b/Butadien/p_{0,6}/orca_sscc.out new file mode 100644 index 0000000..93d846d --- /dev/null +++ b/Butadien/p_{0,6}/orca_sscc.out @@ -0,0 +1,4499 @@ + + ***************** + * 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 11:54:53 2026 + * Host name: algochem-pc1 + * Process ID: 31158 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.196271 -0.360788 0.269338 + C 1.960213 0.022831 0.630969 + C 0.721692 -0.092523 -0.224364 + C 0.114099 1.275910 -0.474580 + C -1.206965 1.538702 -0.404286 + C -2.248945 0.488596 -0.119608 + C -1.682933 -0.930854 -0.259604 + C -0.312641 -1.044724 0.416711 + H 4.057513 -0.251652 0.946952 + H 3.391842 -0.801580 -0.723178 + H 1.799933 0.463729 1.633280 + H 1.034978 -0.516744 -1.208341 + H 0.820679 2.087457 -0.718444 + H -1.558074 2.571128 -0.575411 + H -2.657425 0.642082 0.907315 + H -3.119233 0.631144 -0.797018 + H -2.389250 -1.673503 0.165665 + H -1.577048 -1.177244 -1.339143 + H 0.070170 -2.085133 0.378695 + H -0.414879 -0.786832 1.495050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975 + 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 + 2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987 + 3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826 + 4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990 + 5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026 + 6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580 + 7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470 + 8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480 + 9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608 + 10 H 1.0000 0 1.008 3.401380 0.876321 3.086452 + 11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434 + 12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662 + 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 + 14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577 + 15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146 + 16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061 + 17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614 + 18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630 + 19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343793100401 0.00000000 0.00000000 + C 2 1 0 1.509581184848 125.47652677 0.00000000 + C 3 2 1 1.518020479372 110.66435676 240.40194644 + C 4 3 2 1.348781292054 123.99186031 223.59201569 + C 5 4 3 1.506481495180 123.46907981 357.54106643 + C 6 5 4 1.534537965206 111.86502073 346.13947571 + C 7 6 5 1.532340863316 110.99671329 44.61582733 + H 1 2 3 1.101276160668 121.69969813 180.28266316 + H 1 2 3 1.103464368959 121.27289181 0.20761381 + H 2 1 3 1.106665290648 119.38592289 179.94860546 + H 3 2 1 1.116388064772 107.34960400 358.07841670 + H 4 3 2 1.103328364588 116.30627443 43.06541603 + H 5 4 3 1.103840903836 119.05799794 178.37432524 + H 6 5 4 1.115788828822 109.34432480 108.56992522 + H 6 5 4 1.112027627061 109.68437799 223.04646302 + H 7 6 5 1.109623793928 110.44663386 167.54278961 + H 7 6 5 1.112350717106 109.18025775 284.34606457 + H 8 7 6 1.109252164865 111.29588551 176.13927625 + H 8 7 6 1.113452240210 109.15471527 59.01391461 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539400940411 0.00000000 0.00000000 + C 2 1 0 2.852695016282 125.47652677 0.00000000 + C 3 2 1 2.868642971698 110.66435676 240.40194644 + C 4 3 2 2.548827256539 123.99186031 223.59201569 + C 5 4 3 2.846837451711 123.46907981 357.54106643 + C 6 5 4 2.899856496345 111.86502073 346.13947571 + C 7 6 5 2.895704575484 110.99671329 44.61582733 + H 1 2 3 2.081110341479 121.69969813 180.28266316 + H 1 2 3 2.085245455872 121.27289181 0.20761381 + H 2 1 3 2.091294321241 119.38592289 179.94860546 + H 3 2 1 2.109667701598 107.34960400 358.07841670 + H 4 3 2 2.084988444859 116.30627443 43.06541603 + H 5 4 3 2.085957003671 119.05799794 178.37432524 + H 6 5 4 2.108535309763 109.34432480 108.56992522 + H 6 5 4 2.101427668501 109.68437799 223.04646302 + H 7 6 5 2.096885082206 110.44663386 167.54278961 + H 7 6 5 2.102038220201 109.18025775 284.34606457 + H 8 7 6 2.096182805054 111.29588551 176.13927625 + H 8 7 6 2.104119797198 109.15471527 59.01391461 + +--------------------- +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 ... 51476 +Total number of primitive shell pairs ... 135744 +Primitive shell pairs kept ... 76385 + la=0 lb=0: 7691 shell pairs + la=1 lb=0: 12291 shell pairs + la=1 lb=1: 5004 shell pairs + la=2 lb=0: 7558 shell pairs + la=2 lb=1: 6118 shell pairs + la=2 lb=2: 1890 shell pairs + la=3 lb=0: 3558 shell pairs + la=3 lb=1: 2869 shell pairs + la=3 lb=2: 1755 shell pairs + la=3 lb=3: 443 shell pairs + la=4 lb=0: 883 shell pairs + la=4 lb=1: 715 shell pairs + la=4 lb=2: 453 shell pairs + la=4 lb=3: 216 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 = 69.84 + MB left = 4026.16 + MB needed = 21.84 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.768e-06 +Time for diagonalization ... 0.104 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.064 sec +Total time needed ... 0.175 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 ... 90592 +Total number of batches ... 1426 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4530 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 4.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 140.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 357.6032664547 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 59.991934861 + EX = -44.384952125 + EC = -1.952427195 + EX+EC = -46.337379321 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 120.4 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 -311.5236457721028955 0.00e+00 7.53e-04 2.80e-02 1.57e-01 0.700 4.3 + 2 -311.6312223599920799 -1.08e-01 5.57e-04 1.70e-02 7.72e-02 0.700 4.3 + ***Turning on AO-DIIS*** + 3 -311.6686630477026938 -3.74e-02 2.34e-04 4.90e-03 2.55e-02 0.700 4.0 + 4 -311.6906039024828488 -2.19e-02 4.03e-04 8.00e-03 1.08e-02 0.000 4.4 + 5 -311.7405188296221468 -4.99e-02 1.05e-04 2.77e-03 7.44e-03 0.000 4.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -311.7411026913435990 -5.84e-04 4.03e-05 9.51e-04 1.85e-03 4.0 + *** Restarting incremental Fock matrix formation *** + 7 -311.7411485904699475 -4.59e-05 5.02e-05 1.40e-03 2.94e-04 4.1 + 8 -311.7411513644639172 -2.77e-06 1.47e-05 4.47e-04 3.15e-04 3.3 + 9 -311.7411527502447370 -1.39e-06 1.33e-05 3.44e-04 3.14e-04 3.2 + 10 -311.7411526193742475 1.31e-07 5.04e-06 1.61e-04 1.89e-04 3.3 + 11 -311.7411541442967291 -1.52e-06 6.01e-06 1.68e-04 4.31e-05 3.2 + 12 -311.7411542367929087 -9.25e-08 1.45e-06 4.48e-05 4.77e-05 3.2 + 13 -311.7411539362378790 3.01e-07 2.33e-06 6.49e-05 3.70e-05 2.9 + 14 -311.7411540177679399 -8.15e-08 1.05e-06 2.71e-05 2.32e-05 2.6 + 15 -311.7411543061273278 -2.88e-07 1.02e-06 2.98e-05 5.09e-06 2.7 + 16 -311.7411544262160987 -1.20e-07 1.09e-06 5.80e-05 5.85e-06 2.9 + 17 -311.7411540742256193 3.52e-07 2.26e-06 1.11e-04 5.79e-07 2.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -311.74115424596846 Eh -8482.90807 eV + +Components: +Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV +Electronic Energy : -669.34442070062687 Eh -18213.78766 eV +One Electron Energy: -1127.65277129188439 Eh -30684.99190 eV +Two Electron Energy: 458.30835059125747 Eh 12471.20424 eV + +Virial components: +Potential Energy : -621.65180632022498 Eh -16916.00564 eV +Kinetic Energy : 309.91065207425646 Eh 8433.09757 eV +Virial Ratio : 2.00590654809527 + +DFT components: +N(Alpha) : 30.000019264869 electrons +N(Beta) : 30.000019264869 electrons +N(Total) : 60.000038529739 electrons +E(X) : -45.435179702284 Eh +E(C) : -1.949642634411 Eh +E(XC) : -47.384822336695 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.5199e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1140e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2615e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8450e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.7882e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6684e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899213 -269.3713 + 1 2.0000 -9.891800 -269.1696 + 2 2.0000 -9.890110 -269.1236 + 3 2.0000 -9.886743 -269.0319 + 4 2.0000 -9.886560 -269.0270 + 5 2.0000 -9.886033 -269.0126 + 6 2.0000 -9.883971 -268.9565 + 7 2.0000 -9.880974 -268.8750 + 8 2.0000 -0.764968 -20.8158 + 9 2.0000 -0.709066 -19.2947 + 10 2.0000 -0.669171 -18.2091 + 11 2.0000 -0.650670 -17.7056 + 12 2.0000 -0.562318 -15.3014 + 13 2.0000 -0.540301 -14.7023 + 14 2.0000 -0.498038 -13.5523 + 15 2.0000 -0.462102 -12.5744 + 16 2.0000 -0.442734 -12.0474 + 17 2.0000 -0.405190 -11.0258 + 18 2.0000 -0.391526 -10.6540 + 19 2.0000 -0.382153 -10.3989 + 20 2.0000 -0.367537 -10.0012 + 21 2.0000 -0.348060 -9.4712 + 22 2.0000 -0.343486 -9.3467 + 23 2.0000 -0.328346 -8.9348 + 24 2.0000 -0.312316 -8.4985 + 25 2.0000 -0.288527 -7.8512 + 26 2.0000 -0.278835 -7.5875 + 27 2.0000 -0.273427 -7.4403 + 28 2.0000 -0.232339 -6.3223 + 29 2.0000 -0.214472 -5.8361 + 30 0.0000 -0.040654 -1.1063 + 31 0.0000 -0.017528 -0.4770 + 32 0.0000 -0.007757 -0.2111 + 33 0.0000 0.000305 0.0083 + 34 0.0000 0.006987 0.1901 + 35 0.0000 0.012568 0.3420 + 36 0.0000 0.026739 0.7276 + 37 0.0000 0.029189 0.7943 + 38 0.0000 0.036311 0.9881 + 39 0.0000 0.038776 1.0552 + 40 0.0000 0.054418 1.4808 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.228420 + 1 C : -0.108658 + 2 C : 0.074642 + 3 C : -0.181955 + 4 C : -0.086204 + 5 C : -0.185822 + 6 C : -0.238974 + 7 C : -0.247893 + 8 H : 0.099766 + 9 H : 0.087716 + 10 H : 0.089319 + 11 H : 0.087343 + 12 H : 0.100583 + 13 H : 0.091987 + 14 H : 0.110977 + 15 H : 0.092698 + 16 H : 0.098247 + 17 H : 0.120303 + 18 H : 0.103010 + 19 H : 0.121336 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.243864 s : 3.243864 + pz : 0.995527 p : 2.919158 + px : 0.947239 + py : 0.976392 + dz2 : 0.009988 d : 0.059540 + dxz : 0.021380 + dyz : 0.005514 + dx2y2 : 0.012648 + dxy : 0.010010 + f0 : 0.000509 f : 0.005418 + f+1 : 0.000876 + f-1 : 0.000625 + f+2 : 0.000971 + f-2 : 0.000509 + f+3 : 0.001079 + f-3 : 0.000847 + g0 : 0.000051 g : 0.000440 + g+1 : 0.000063 + g-1 : 0.000044 + g+2 : 0.000068 + g-2 : 0.000028 + g+3 : 0.000058 + g-3 : 0.000035 + g+4 : 0.000054 + g-4 : 0.000039 + + 1 C s : 3.192199 s : 3.192199 + pz : 0.971054 p : 2.799863 + px : 0.888178 + py : 0.940631 + dz2 : 0.024628 d : 0.108166 + dxz : 0.025295 + dyz : 0.010800 + dx2y2 : 0.022637 + dxy : 0.024806 + f0 : 0.000703 f : 0.007957 + f+1 : 0.001832 + f-1 : 0.000611 + f+2 : 0.001065 + f-2 : 0.001121 + f+3 : 0.001309 + f-3 : 0.001316 + g0 : 0.000048 g : 0.000473 + g+1 : 0.000072 + g-1 : 0.000049 + g+2 : 0.000064 + g-2 : 0.000027 + g+3 : 0.000058 + g-3 : 0.000050 + g+4 : 0.000057 + g-4 : 0.000049 + + 2 C s : 3.074167 s : 3.074167 + pz : 0.923954 p : 2.686112 + px : 0.869268 + py : 0.892889 + dz2 : 0.032680 d : 0.155666 + dxz : 0.027284 + dyz : 0.026594 + dx2y2 : 0.036392 + dxy : 0.032716 + f0 : 0.000769 f : 0.008944 + f+1 : 0.001620 + f-1 : 0.000967 + f+2 : 0.000963 + f-2 : 0.001334 + f+3 : 0.001359 + f-3 : 0.001932 + g0 : 0.000037 g : 0.000469 + g+1 : 0.000059 + g-1 : 0.000047 + g+2 : 0.000039 + g-2 : 0.000062 + g+3 : 0.000066 + g-3 : 0.000051 + g+4 : 0.000054 + g-4 : 0.000054 + + 3 C s : 3.221776 s : 3.221776 + pz : 0.968952 p : 2.857677 + px : 0.928215 + py : 0.960510 + dz2 : 0.006079 d : 0.094049 + dxz : 0.018301 + dyz : 0.011428 + dx2y2 : 0.020872 + dxy : 0.037369 + f0 : 0.001151 f : 0.007980 + f+1 : 0.000707 + f-1 : 0.000659 + f+2 : 0.001042 + f-2 : 0.000649 + f+3 : 0.001447 + f-3 : 0.002326 + g0 : 0.000013 g : 0.000473 + g+1 : 0.000046 + g-1 : 0.000021 + g+2 : 0.000029 + g-2 : 0.000022 + g+3 : 0.000067 + g-3 : 0.000027 + g+4 : 0.000132 + g-4 : 0.000115 + + 4 C s : 3.162247 s : 3.162247 + pz : 0.963934 p : 2.818069 + px : 0.898167 + py : 0.955968 + dz2 : 0.007183 d : 0.097589 + dxz : 0.025177 + dyz : 0.006136 + dx2y2 : 0.028564 + dxy : 0.030529 + f0 : 0.001063 f : 0.007822 + f+1 : 0.000802 + f-1 : 0.000713 + f+2 : 0.000710 + f-2 : 0.000797 + f+3 : 0.001690 + f-3 : 0.002048 + g0 : 0.000017 g : 0.000476 + g+1 : 0.000045 + g-1 : 0.000013 + g+2 : 0.000032 + g-2 : 0.000026 + g+3 : 0.000055 + g-3 : 0.000034 + g+4 : 0.000117 + g-4 : 0.000137 + + 5 C s : 3.240613 s : 3.240613 + pz : 0.996956 p : 2.823999 + px : 0.944367 + py : 0.882675 + dz2 : 0.019803 d : 0.113946 + dxz : 0.024545 + dyz : 0.018487 + dx2y2 : 0.029554 + dxy : 0.021557 + f0 : 0.000937 f : 0.006816 + f+1 : 0.000727 + f-1 : 0.000577 + f+2 : 0.000822 + f-2 : 0.000870 + f+3 : 0.001264 + f-3 : 0.001619 + g0 : 0.000055 g : 0.000449 + g+1 : 0.000080 + g-1 : 0.000033 + g+2 : 0.000035 + g-2 : 0.000046 + g+3 : 0.000042 + g-3 : 0.000020 + g+4 : 0.000071 + g-4 : 0.000068 + + 6 C s : 3.251861 s : 3.251861 + pz : 1.016485 p : 2.864102 + px : 0.924743 + py : 0.922874 + dz2 : 0.030164 d : 0.115443 + dxz : 0.016178 + dyz : 0.017852 + dx2y2 : 0.017029 + dxy : 0.034220 + f0 : 0.001051 f : 0.007125 + f+1 : 0.001051 + f-1 : 0.000437 + f+2 : 0.000754 + f-2 : 0.001113 + f+3 : 0.001075 + f-3 : 0.001644 + g0 : 0.000073 g : 0.000444 + g+1 : 0.000054 + g-1 : 0.000060 + g+2 : 0.000032 + g-2 : 0.000017 + g+3 : 0.000047 + g-3 : 0.000028 + g+4 : 0.000073 + g-4 : 0.000060 + + 7 C s : 3.269336 s : 3.269336 + pz : 0.999258 p : 2.851451 + px : 0.865909 + py : 0.986283 + dz2 : 0.035313 d : 0.119473 + dxz : 0.019108 + dyz : 0.009726 + dx2y2 : 0.028328 + dxy : 0.026997 + f0 : 0.000664 f : 0.007193 + f+1 : 0.001464 + f-1 : 0.000752 + f+2 : 0.000875 + f-2 : 0.000863 + f+3 : 0.001266 + f-3 : 0.001309 + g0 : 0.000076 g : 0.000440 + g+1 : 0.000048 + g-1 : 0.000047 + g+2 : 0.000036 + g-2 : 0.000030 + g+3 : 0.000043 + g-3 : 0.000036 + g+4 : 0.000050 + g-4 : 0.000074 + + 8 H s : 0.851958 s : 0.851958 + pz : 0.013473 p : 0.044462 + px : 0.013333 + py : 0.017656 + dz2 : 0.001028 d : 0.003786 + dxz : 0.000628 + dyz : 0.000514 + dx2y2 : 0.000613 + dxy : 0.001002 + f0 : 0.000002 f : 0.000028 + f+1 : 0.000008 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000008 + f+3 : 0.000002 + f-3 : 0.000007 + + 9 H s : 0.863713 s : 0.863713 + pz : 0.016153 p : 0.044785 + px : 0.010965 + py : 0.017666 + dz2 : 0.001048 d : 0.003757 + dxz : 0.001181 + dyz : 0.000890 + dx2y2 : 0.000339 + dxy : 0.000300 + f0 : 0.000009 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000000 + + 10 H s : 0.863560 s : 0.863560 + pz : 0.015229 p : 0.043406 + px : 0.011529 + py : 0.016648 + dz2 : 0.000899 d : 0.003688 + dxz : 0.001265 + dyz : 0.000858 + dx2y2 : 0.000309 + dxy : 0.000357 + f0 : 0.000008 f : 0.000028 + f+1 : 0.000007 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000000 + + 11 H s : 0.857762 s : 0.857762 + pz : 0.016688 p : 0.050311 + px : 0.018211 + py : 0.015412 + dz2 : 0.001159 d : 0.004546 + dxz : 0.001389 + dyz : 0.000996 + dx2y2 : 0.000465 + dxy : 0.000537 + f0 : 0.000011 f : 0.000038 + f+1 : 0.000008 + f-1 : 0.000005 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000000 + + 12 H s : 0.853117 s : 0.853117 + pz : 0.016942 p : 0.042583 + px : 0.012668 + py : 0.012973 + dz2 : 0.000368 d : 0.003688 + dxz : 0.000734 + dyz : 0.000608 + dx2y2 : 0.001418 + dxy : 0.000560 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000004 + f-3 : 0.000007 + + 13 H s : 0.861381 s : 0.861381 + pz : 0.018191 p : 0.042890 + px : 0.011536 + py : 0.013163 + dz2 : 0.000256 d : 0.003713 + dxz : 0.000303 + dyz : 0.001180 + dx2y2 : 0.000844 + dxy : 0.001130 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000008 + + 14 H s : 0.843044 s : 0.843044 + pz : 0.012268 p : 0.041748 + px : 0.016358 + py : 0.013121 + dz2 : 0.001013 d : 0.004194 + dxz : 0.001228 + dyz : 0.001299 + dx2y2 : 0.000257 + dxy : 0.000397 + f0 : 0.000013 f : 0.000037 + f+1 : 0.000006 + f-1 : 0.000007 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000001 + + 15 H s : 0.862897 s : 0.862897 + pz : 0.013351 p : 0.040197 + px : 0.013608 + py : 0.013238 + dz2 : 0.001394 d : 0.004171 + dxz : 0.000477 + dyz : 0.000528 + dx2y2 : 0.000576 + dxy : 0.001196 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000012 + f-1 : 0.000000 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000004 + f-3 : 0.000006 + + 16 H s : 0.859461 s : 0.859461 + pz : 0.013701 p : 0.038224 + px : 0.012221 + py : 0.012301 + dz2 : 0.000803 d : 0.004033 + dxz : 0.000697 + dyz : 0.000605 + dx2y2 : 0.001522 + dxy : 0.000406 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000007 + f-1 : 0.000006 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000008 + + 17 H s : 0.835867 s : 0.835867 + pz : 0.011108 p : 0.039775 + px : 0.013975 + py : 0.014691 + dz2 : 0.000606 d : 0.004020 + dxz : 0.001638 + dyz : 0.001381 + dx2y2 : 0.000192 + dxy : 0.000204 + f0 : 0.000006 f : 0.000035 + f+1 : 0.000014 + f-1 : 0.000009 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 18 H s : 0.853823 s : 0.853823 + pz : 0.013940 p : 0.039052 + px : 0.012745 + py : 0.012367 + dz2 : 0.000182 d : 0.004080 + dxz : 0.000272 + dyz : 0.001517 + dx2y2 : 0.000981 + dxy : 0.001127 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000006 + f-3 : 0.000011 + + 19 H s : 0.834591 s : 0.834591 + pz : 0.011157 p : 0.039956 + px : 0.014248 + py : 0.014551 + dz2 : 0.000606 d : 0.004082 + dxz : 0.001623 + dyz : 0.001387 + dx2y2 : 0.000247 + dxy : 0.000220 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000014 + f-1 : 0.000011 + f+2 : 0.000003 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.250928 + 1 C : 0.080453 + 2 C : -0.056194 + 3 C : 0.106508 + 4 C : 0.101474 + 5 C : 0.123949 + 6 C : 0.147038 + 7 C : 0.152895 + 8 H : -0.111179 + 9 H : -0.108970 + 10 H : -0.081456 + 11 H : -0.053896 + 12 H : -0.083653 + 13 H : -0.089047 + 14 H : -0.063364 + 15 H : -0.065354 + 16 H : -0.068293 + 17 H : -0.061947 + 18 H : -0.061838 + 19 H : -0.058052 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.624210 s : 2.624210 + pz : 0.936145 p : 2.757049 + px : 0.997291 + py : 0.823613 + dz2 : 0.059881 d : 0.335049 + dxz : 0.125150 + dyz : 0.029961 + dx2y2 : 0.070285 + dxy : 0.049770 + f0 : 0.003926 f : 0.031004 + f+1 : 0.006791 + f-1 : 0.002533 + f+2 : 0.004229 + f-2 : 0.003782 + f+3 : 0.005942 + f-3 : 0.003800 + g0 : 0.000135 g : 0.001761 + g+1 : 0.000085 + g-1 : 0.000154 + g+2 : 0.000218 + g-2 : 0.000140 + g+3 : 0.000239 + g-3 : 0.000168 + g+4 : 0.000353 + g-4 : 0.000268 + + 1 C s : 2.611046 s : 2.611046 + pz : 0.917247 p : 2.717699 + px : 0.996346 + py : 0.804105 + dz2 : 0.114774 d : 0.540375 + dxz : 0.151866 + dyz : 0.051100 + dx2y2 : 0.104022 + dxy : 0.118613 + f0 : 0.005207 f : 0.047962 + f+1 : 0.012954 + f-1 : 0.002724 + f+2 : 0.005559 + f-2 : 0.008012 + f+3 : 0.007443 + f-3 : 0.006064 + g0 : 0.000154 g : 0.002464 + g+1 : 0.000249 + g-1 : 0.000167 + g+2 : 0.000316 + g-2 : 0.000170 + g+3 : 0.000312 + g-3 : 0.000320 + g+4 : 0.000404 + g-4 : 0.000373 + + 2 C s : 2.542815 s : 2.542815 + pz : 0.918204 p : 2.743039 + px : 0.910358 + py : 0.914476 + dz2 : 0.130948 d : 0.699459 + dxz : 0.137563 + dyz : 0.122162 + dx2y2 : 0.155463 + dxy : 0.153322 + f0 : 0.006640 f : 0.068830 + f+1 : 0.011299 + f-1 : 0.007763 + f+2 : 0.008336 + f-2 : 0.009643 + f+3 : 0.010919 + f-3 : 0.014230 + g0 : 0.000168 g : 0.002051 + g+1 : 0.000216 + g-1 : 0.000155 + g+2 : 0.000156 + g-2 : 0.000233 + g+3 : 0.000260 + g-3 : 0.000254 + g+4 : 0.000330 + g-4 : 0.000279 + + 3 C s : 2.602104 s : 2.602104 + pz : 0.793736 p : 2.723458 + px : 1.012078 + py : 0.917644 + dz2 : 0.038262 d : 0.517800 + dxz : 0.083307 + dyz : 0.060505 + dx2y2 : 0.134671 + dxy : 0.201054 + f0 : 0.003305 f : 0.047660 + f+1 : 0.003432 + f-1 : 0.003080 + f+2 : 0.008018 + f-2 : 0.003628 + f+3 : 0.010404 + f-3 : 0.015793 + g0 : 0.000106 g : 0.002471 + g+1 : 0.000440 + g-1 : 0.000196 + g+2 : 0.000262 + g-2 : 0.000266 + g+3 : 0.000177 + g-3 : 0.000098 + g+4 : 0.000559 + g-4 : 0.000368 + + 4 C s : 2.605568 s : 2.605568 + pz : 0.784277 p : 2.721337 + px : 1.001768 + py : 0.935291 + dz2 : 0.044441 d : 0.521398 + dxz : 0.108698 + dyz : 0.028819 + dx2y2 : 0.169725 + dxy : 0.169716 + f0 : 0.002738 f : 0.047755 + f+1 : 0.004211 + f-1 : 0.003301 + f+2 : 0.005402 + f-2 : 0.005672 + f+3 : 0.011768 + f-3 : 0.014662 + g0 : 0.000136 g : 0.002469 + g+1 : 0.000449 + g-1 : 0.000121 + g+2 : 0.000273 + g-2 : 0.000356 + g+3 : 0.000124 + g-3 : 0.000103 + g+4 : 0.000336 + g-4 : 0.000570 + + 5 C s : 2.542115 s : 2.542115 + pz : 0.928524 p : 2.730796 + px : 0.909723 + py : 0.892549 + dz2 : 0.084292 d : 0.548816 + dxz : 0.112733 + dyz : 0.088435 + dx2y2 : 0.135632 + dxy : 0.127724 + f0 : 0.006050 f : 0.052873 + f+1 : 0.004998 + f-1 : 0.005884 + f+2 : 0.007252 + f-2 : 0.007208 + f+3 : 0.009793 + f-3 : 0.011688 + g0 : 0.000074 g : 0.001452 + g+1 : 0.000090 + g-1 : 0.000183 + g+2 : 0.000095 + g-2 : 0.000151 + g+3 : 0.000180 + g-3 : 0.000109 + g+4 : 0.000291 + g-4 : 0.000279 + + 6 C s : 2.539714 s : 2.539714 + pz : 0.922557 p : 2.712004 + px : 0.894489 + py : 0.894958 + dz2 : 0.125008 d : 0.547770 + dxz : 0.084194 + dyz : 0.082905 + dx2y2 : 0.104942 + dxy : 0.150721 + f0 : 0.006933 f : 0.052091 + f+1 : 0.006756 + f-1 : 0.004281 + f+2 : 0.006935 + f-2 : 0.008103 + f+3 : 0.008012 + f-3 : 0.011071 + g0 : 0.000104 g : 0.001384 + g+1 : 0.000080 + g-1 : 0.000153 + g+2 : 0.000209 + g-2 : 0.000046 + g+3 : 0.000173 + g-3 : 0.000156 + g+4 : 0.000300 + g-4 : 0.000161 + + 7 C s : 2.537447 s : 2.537447 + pz : 0.909472 p : 2.708536 + px : 0.884213 + py : 0.914852 + dz2 : 0.147894 d : 0.547732 + dxz : 0.101905 + dyz : 0.045070 + dx2y2 : 0.130186 + dxy : 0.122676 + f0 : 0.005082 f : 0.052005 + f+1 : 0.009746 + f-1 : 0.005580 + f+2 : 0.006807 + f-2 : 0.007425 + f+3 : 0.008293 + f-3 : 0.009071 + g0 : 0.000174 g : 0.001387 + g+1 : 0.000080 + g-1 : 0.000049 + g+2 : 0.000169 + g-2 : 0.000161 + g+3 : 0.000159 + g-3 : 0.000218 + g+4 : 0.000092 + g-4 : 0.000283 + + 8 H s : 0.814032 s : 0.814032 + pz : 0.083036 p : 0.237758 + px : 0.087548 + py : 0.067174 + dz2 : 0.014773 d : 0.057799 + dxz : 0.012979 + dyz : 0.007246 + dx2y2 : 0.010471 + dxy : 0.012330 + f0 : 0.000158 f : 0.001590 + f+1 : 0.000467 + f-1 : 0.000032 + f+2 : 0.000241 + f-2 : 0.000317 + f+3 : 0.000155 + f-3 : 0.000220 + + 9 H s : 0.810019 s : 0.810019 + pz : 0.108108 p : 0.239141 + px : 0.056630 + py : 0.074404 + dz2 : 0.017229 d : 0.058226 + dxz : 0.018141 + dyz : 0.014856 + dx2y2 : 0.003816 + dxy : 0.004184 + f0 : 0.000447 f : 0.001583 + f+1 : 0.000364 + f-1 : 0.000292 + f+2 : 0.000213 + f-2 : 0.000222 + f+3 : 0.000024 + f-3 : 0.000020 + + 10 H s : 0.791548 s : 0.791548 + pz : 0.107180 p : 0.229105 + px : 0.052226 + py : 0.069698 + dz2 : 0.018038 d : 0.059196 + dxz : 0.018260 + dyz : 0.015107 + dx2y2 : 0.003678 + dxy : 0.004112 + f0 : 0.000460 f : 0.001608 + f+1 : 0.000379 + f-1 : 0.000316 + f+2 : 0.000196 + f-2 : 0.000218 + f+3 : 0.000021 + f-3 : 0.000018 + + 11 H s : 0.757034 s : 0.757034 + pz : 0.103750 p : 0.231264 + px : 0.059915 + py : 0.067598 + dz2 : 0.019558 d : 0.063918 + dxz : 0.018250 + dyz : 0.015656 + dx2y2 : 0.004853 + dxy : 0.005601 + f0 : 0.000460 f : 0.001680 + f+1 : 0.000368 + f-1 : 0.000317 + f+2 : 0.000245 + f-2 : 0.000231 + f+3 : 0.000042 + f-3 : 0.000017 + + 12 H s : 0.791753 s : 0.791753 + pz : 0.067842 p : 0.230796 + px : 0.076762 + py : 0.086192 + dz2 : 0.005878 d : 0.059469 + dxz : 0.009235 + dyz : 0.010016 + dx2y2 : 0.020850 + dxy : 0.013490 + f0 : 0.000151 f : 0.001635 + f+1 : 0.000129 + f-1 : 0.000150 + f+2 : 0.000081 + f-2 : 0.000318 + f+3 : 0.000357 + f-3 : 0.000450 + + 13 H s : 0.798328 s : 0.798328 + pz : 0.066252 p : 0.230164 + px : 0.057526 + py : 0.106387 + dz2 : 0.005015 d : 0.058931 + dxz : 0.002952 + dyz : 0.016194 + dx2y2 : 0.016148 + dxy : 0.018621 + f0 : 0.000178 f : 0.001624 + f+1 : 0.000049 + f-1 : 0.000180 + f+2 : 0.000202 + f-2 : 0.000173 + f+3 : 0.000359 + f-3 : 0.000484 + + 14 H s : 0.766694 s : 0.766694 + pz : 0.106698 p : 0.233429 + px : 0.068516 + py : 0.058215 + dz2 : 0.018241 d : 0.061615 + dxz : 0.019091 + dyz : 0.017282 + dx2y2 : 0.002808 + dxy : 0.004192 + f0 : 0.000494 f : 0.001627 + f+1 : 0.000395 + f-1 : 0.000326 + f+2 : 0.000162 + f-2 : 0.000218 + f+3 : 0.000017 + f-3 : 0.000016 + + 15 H s : 0.771055 s : 0.771055 + pz : 0.082429 p : 0.230816 + px : 0.090664 + py : 0.057723 + dz2 : 0.017686 d : 0.061835 + dxz : 0.012304 + dyz : 0.007045 + dx2y2 : 0.010409 + dxy : 0.014391 + f0 : 0.000212 f : 0.001648 + f+1 : 0.000456 + f-1 : 0.000021 + f+2 : 0.000240 + f-2 : 0.000311 + f+3 : 0.000172 + f-3 : 0.000235 + + 16 H s : 0.777112 s : 0.777112 + pz : 0.070231 p : 0.228142 + px : 0.078083 + py : 0.079828 + dz2 : 0.011400 d : 0.061385 + dxz : 0.009702 + dyz : 0.009237 + dx2y2 : 0.019221 + dxy : 0.011825 + f0 : 0.000090 f : 0.001653 + f+1 : 0.000252 + f-1 : 0.000239 + f+2 : 0.000150 + f-2 : 0.000252 + f+3 : 0.000295 + f-3 : 0.000375 + + 17 H s : 0.768421 s : 0.768421 + pz : 0.110899 p : 0.229967 + px : 0.059130 + py : 0.059938 + dz2 : 0.017327 d : 0.061909 + dxz : 0.021490 + dyz : 0.020060 + dx2y2 : 0.001572 + dxy : 0.001460 + f0 : 0.000453 f : 0.001651 + f+1 : 0.000538 + f-1 : 0.000475 + f+2 : 0.000092 + f-2 : 0.000086 + f+3 : 0.000004 + f-3 : 0.000002 + + 18 H s : 0.772327 s : 0.772327 + pz : 0.062075 p : 0.226318 + px : 0.061922 + py : 0.102320 + dz2 : 0.004716 d : 0.061537 + dxz : 0.002890 + dyz : 0.019481 + dx2y2 : 0.016596 + dxy : 0.017853 + f0 : 0.000219 f : 0.001657 + f+1 : 0.000054 + f-1 : 0.000170 + f+2 : 0.000220 + f-2 : 0.000161 + f+3 : 0.000341 + f-3 : 0.000491 + + 19 H s : 0.764434 s : 0.764434 + pz : 0.109778 p : 0.229767 + px : 0.056705 + py : 0.063285 + dz2 : 0.018476 d : 0.062199 + dxz : 0.021207 + dyz : 0.018996 + dx2y2 : 0.001853 + dxy : 0.001667 + f0 : 0.000500 f : 0.001652 + f+1 : 0.000544 + f-1 : 0.000427 + f+2 : 0.000093 + f-2 : 0.000082 + f+3 : 0.000005 + f-3 : 0.000002 + + + + ***************************** + * 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 6.2284 6.0000 -0.2284 3.9068 3.9068 -0.0000 + 1 C 6.1087 6.0000 -0.1087 3.9009 3.9009 -0.0000 + 2 C 5.9254 6.0000 0.0746 3.8351 3.8351 -0.0000 + 3 C 6.1820 6.0000 -0.1820 3.9415 3.9415 0.0000 + 4 C 6.0862 6.0000 -0.0862 3.8979 3.8979 -0.0000 + 5 C 6.1858 6.0000 -0.1858 3.9113 3.9113 0.0000 + 6 C 6.2390 6.0000 -0.2390 3.8894 3.8894 0.0000 + 7 C 6.2479 6.0000 -0.2479 3.8422 3.8422 -0.0000 + 8 H 0.9002 1.0000 0.0998 1.0250 1.0250 -0.0000 + 9 H 0.9123 1.0000 0.0877 1.0468 1.0468 -0.0000 + 10 H 0.9107 1.0000 0.0893 1.0377 1.0377 -0.0000 + 11 H 0.9127 1.0000 0.0873 1.0329 1.0329 -0.0000 + 12 H 0.8994 1.0000 0.1006 1.0332 1.0332 0.0000 + 13 H 0.9080 1.0000 0.0920 1.0228 1.0228 -0.0000 + 14 H 0.8890 1.0000 0.1110 1.0000 1.0000 0.0000 + 15 H 0.9073 1.0000 0.0927 1.0101 1.0101 0.0000 + 16 H 0.9018 1.0000 0.0982 1.0083 1.0083 0.0000 + 17 H 0.8797 1.0000 0.1203 1.0150 1.0150 0.0000 + 18 H 0.8970 1.0000 0.1030 1.0164 1.0164 -0.0000 + 19 H 0.8787 1.0000 0.1213 1.0205 1.0205 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8440 B( 0-C , 8-H ) : 0.9912 B( 0-C , 9-H ) : 0.9954 +B( 1-C , 2-C ) : 0.9885 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 0.9731 +B( 2-C , 7-C ) : 0.8804 B( 2-C , 11-H ) : 0.9547 B( 3-C , 4-C ) : 1.8417 +B( 3-C , 12-H ) : 0.9918 B( 4-C , 5-C ) : 0.9952 B( 4-C , 13-H ) : 0.9839 +B( 5-C , 6-C ) : 0.9473 B( 5-C , 14-H ) : 0.9630 B( 5-C , 15-H ) : 0.9716 +B( 6-C , 7-C ) : 0.9388 B( 6-C , 16-H ) : 0.9840 B( 6-C , 17-H ) : 0.9791 +B( 7-C , 18-H ) : 0.9888 B( 7-C , 19-H ) : 0.9792 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 3 sec + +Total time .... 63.328 sec +Sum of individual times .... 60.610 sec ( 95.7%) + +SCF preparation .... 0.630 sec ( 1.0%) +Fock matrix formation .... 54.165 sec ( 85.5%) + Startup .... 0.195 sec ( 0.4% of F) + Split-RI-J .... 44.795 sec ( 82.7% of F) + XC integration .... 11.006 sec ( 20.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.427 sec ( 13.0% of XC) + Density eval. .... 3.600 sec ( 32.7% of XC) + XC-Functional eval. .... 0.056 sec ( 0.5% of XC) + XC-Potential eval. .... 4.878 sec ( 44.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.649 sec ( 1.0%) +Total Energy calculation .... 0.264 sec ( 0.4%) +Population analysis .... 0.195 sec ( 0.3%) +Orbital Transformation .... 0.544 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.259 sec ( 3.6%) +SOSCF solution .... 1.905 sec ( 3.0%) +Finished LeanSCF after 63.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 154.8 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 ... ( 0.1039, 0.1724, -0.0318) +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 ( 2.7 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.2 sec) + +Property integrals calculated in 5.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 157.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -311.741154245968 +------------------------- -------------------- + + + + ************************************************************ + * 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 ... 0.103938 0.172430 -0.031794 +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 = 3.0318e-17 ( 1.2 sec 30/ 30 done) + +CP-SCF equations solved in 1.2 sec +Response densities calculated in 0.8 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 = 6.9933e-01 ( 16.8 sec 0/ 70 done) + ITERATION 1: ||err||_max = 8.2719e-02 ( 16.5 sec 0/ 70 done) + ITERATION 2: ||err||_max = 2.2356e-02 ( 16.3 sec 0/ 70 done) + ITERATION 3: ||err||_max = 2.0196e-03 ( 16.4 sec 5/ 70 done) + ITERATION 4: ||err||_max = 2.6776e-04 ( 15.3 sec 60/ 70 done) + ITERATION 5: ||err||_max = 2.8690e-05 ( 2.4 sec 70/ 70 done) + +CP-SCF equations solved in 83.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1664.5 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 ... 0.103938 0.172430 -0.031794 + +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, 53 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 : -311.7411542459684597 Eh +Basis : AO + X Y Z +Electronic contribution: 0.870522903 1.756095598 -0.348794207 +Nuclear contribution : -1.126577461 -1.868939803 0.344609350 + ----------------------------------------- +Total Dipole Moment : -0.256054558 -0.112844205 -0.004184857 + ----------------------------------------- +Magnitude (a.u.) : 0.279848645 +Magnitude (Debye) : 0.711318727 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146737 0.044865 0.037025 +Rotational constants in MHz : 4399.054275 1345.032531 1109.973020 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.239180 -0.145266 -0.002414 +x,y,z [Debye]: 0.607948 -0.369237 -0.006136 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 53 + ---- + Number of nuclear pairs to calculate DSO terms: 53 + Number of nuclear pairs to calculate PSO terms: 53 + Number of nuclear pairs to calculate FC terms: 53 + Number of nuclear pairs to calculate SD terms: 53 + Number of nuclear pairs to calculate SD/FC terms: 53 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.3 sec) + +Processing PSO nuclear pairs ... done ( 1.3 sec) +Processing SD/FC nuclear pairs ... done ( 2.4 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.5218 0.2973 0.3317 + 3.7809 -5.7703 3.9719 + 8.9122 2.3202 3.2890 +Paramagnetic contribution to J (Hz): + 7.6743 -0.4261 0.0103 + -3.4320 4.9584 -2.7812 + -7.3958 -1.3578 -1.4246 +Fermi-contact contribution to J (Hz): + 3.0636 0.0000 0.0000 + 0.0000 3.0636 0.0000 + 0.0000 0.0000 3.0636 +Spin-dipolar contribution to J (Hz): + 0.6685 -0.5504 -0.9504 + 0.2041 -0.0447 0.4180 + 0.9070 0.0608 0.4042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9691 1.0294 -0.0964 + 1.0294 2.6643 -1.7095 + -0.0964 -1.7095 -0.6951 + +Total spin-spin coupling tensor J (Hz): + 1.9155 0.3501 -0.7048 + 1.5824 4.8713 -0.1008 + 2.3270 -0.6862 4.6371 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -8.542 -6.631 5.170 iso= -3.334 + J[8,9](PSO) 8.542 5.411 -2.744 iso= 3.736 + J[8,9](FC) 3.064 3.064 3.064 iso= 3.064 + J[8,9](SD) 0.716 -0.174 0.486 iso= 0.343 + J[8,9](SD/FC) -2.192 3.548 -1.356 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.588 5.217 4.620 iso= 3.808 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4657 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3145 -0.3075 1.0848 + -2.9765 -1.2359 -0.6392 + -5.4444 0.6183 -2.6008 +Paramagnetic contribution to J (Hz): + -1.7170 -0.2574 -1.9599 + 2.6272 0.8178 0.6316 + 5.1003 -0.7330 1.6809 +Fermi-contact contribution to J (Hz): + 10.3707 0.0000 0.0000 + 0.0000 10.3707 0.0000 + 0.0000 0.0000 10.3707 +Spin-dipolar contribution to J (Hz): + 0.1047 0.0951 0.3692 + -0.2301 -0.1276 -0.0170 + -0.4383 0.1365 -0.0373 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2905 0.1445 0.1716 + 0.1445 0.1077 -0.0177 + 0.1716 -0.0177 0.1829 + +Total spin-spin coupling tensor J (Hz): + 10.7825 -0.3252 -0.3343 + -0.4349 9.9326 -0.0424 + -0.6108 0.0042 9.5965 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -3.594 -1.549 3.621 iso= -0.507 + J[8,10](PSO) 2.397 1.067 -2.683 iso= 0.261 + J[8,10](FC) 10.371 10.371 10.371 iso= 10.371 + J[8,10](SD) -0.032 -0.166 0.137 iso= -0.020 + J[8,10](SD/FC) 0.246 0.142 -0.387 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 9.387 9.865 11.059 iso= 10.104 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9628 0.1854 1.2487 + 0.9393 -2.5982 0.4056 + 3.3246 0.0500 -0.8648 +Paramagnetic contribution to J (Hz): + 1.0896 -0.1867 -1.1228 + -0.9171 2.4361 -0.4412 + -3.1366 -0.0941 0.6968 +Fermi-contact contribution to J (Hz): + 0.0770 0.0000 0.0000 + 0.0000 0.0770 0.0000 + 0.0000 0.0000 0.0770 +Spin-dipolar contribution to J (Hz): + 0.0108 0.0215 0.0550 + -0.0357 0.0096 -0.0132 + -0.0854 0.0154 0.0036 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1585 0.0373 -0.1594 + 0.0373 0.2718 -0.1463 + -0.1594 -0.1463 -0.1133 + +Total spin-spin coupling tensor J (Hz): + 0.0562 0.0575 0.0215 + 0.0238 0.1962 -0.1951 + -0.0568 -0.1749 -0.2007 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -1.780 -2.291 -0.355 iso= -1.475 + J[8,11](PSO) 1.847 2.151 0.224 iso= 1.407 + J[8,11](FC) 0.077 0.077 0.077 iso= 0.077 + J[8,11](SD) 0.017 0.007 0.000 iso= 0.008 + J[8,11](SD/FC) -0.125 0.277 -0.152 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) 0.037 0.220 -0.205 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5181 0.1638 0.4429 + -2.2249 -0.5731 -1.0170 + 0.9970 -0.1884 -0.5573 +Paramagnetic contribution to J (Hz): + 0.5721 -0.2517 -0.3639 + 2.1210 0.5632 0.9699 + -0.9380 0.1681 0.5123 +Fermi-contact contribution to J (Hz): + 0.1053 0.0000 0.0000 + 0.0000 0.1053 0.0000 + 0.0000 0.0000 0.1053 +Spin-dipolar contribution to J (Hz): + 0.0226 -0.0257 -0.0327 + -0.0161 0.0114 0.0110 + -0.0237 -0.0175 0.0307 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0391 0.0358 0.0293 + 0.0358 -0.0169 -0.0373 + 0.0293 -0.0373 0.0561 + +Total spin-spin coupling tensor J (Hz): + 0.1427 -0.0777 0.0757 + -0.0843 0.0899 -0.0734 + 0.0646 -0.0751 0.1470 + + Diagonalized JT*J matrix: + + J[8,12](DSO) -1.410 -1.229 0.990 iso= -0.550 + J[8,12](PSO) 1.340 1.166 -0.859 iso= 0.549 + J[8,12](FC) 0.105 0.105 0.105 iso= 0.105 + J[8,12](SD) -0.008 0.056 0.016 iso= 0.022 + J[8,12](SD/FC) -0.002 -0.024 0.026 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) 0.026 0.075 0.279 iso= 0.127 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4253 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0752 0.1258 0.7349 + 2.2744 -0.8426 0.6667 + -0.0114 0.0173 -1.1578 +Paramagnetic contribution to J (Hz): + 0.0334 -0.0568 -0.6994 + -2.1917 0.7773 -0.6516 + 0.0218 -0.0293 1.0912 +Fermi-contact contribution to J (Hz): + 0.1598 0.0000 0.0000 + 0.0000 0.1598 0.0000 + 0.0000 0.0000 0.1598 +Spin-dipolar contribution to J (Hz): + 0.0183 0.0206 -0.0290 + -0.0142 0.0134 0.0146 + -0.0317 0.0166 0.0125 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0695 0.0027 0.0656 + 0.0027 0.0430 0.0388 + 0.0656 0.0388 0.0265 + +Total spin-spin coupling tensor J (Hz): + 0.2171 0.0922 0.0720 + 0.0712 0.1509 0.0685 + 0.0443 0.0434 0.1321 + + Diagonalized JT*J matrix: + + J[8,18](DSO) -1.517 -1.282 0.874 iso= -0.642 + J[8,18](PSO) 1.439 1.241 -0.778 iso= 0.634 + J[8,18](FC) 0.160 0.160 0.160 iso= 0.160 + J[8,18](SD) -0.009 0.047 0.006 iso= 0.015 + J[8,18](SD/FC) 0.011 -0.057 0.046 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,18](Total) 0.083 0.109 0.308 iso= 0.167 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5375 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7568 0.0826 0.6969 + 0.3656 -1.2086 0.1428 + -1.7792 -0.1188 -1.4690 +Paramagnetic contribution to J (Hz): + -0.6148 -0.0401 -0.7076 + -0.3482 1.1418 -0.1383 + 1.7515 0.1324 1.4066 +Fermi-contact contribution to J (Hz): + -0.0013 0.0000 0.0000 + 0.0000 -0.0013 0.0000 + 0.0000 0.0000 -0.0013 +Spin-dipolar contribution to J (Hz): + -0.0316 -0.0205 0.0108 + 0.0140 0.0071 -0.0115 + 0.0187 0.0314 -0.0326 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0037 -0.0119 -0.0088 + -0.0119 0.0071 -0.0055 + -0.0088 -0.0055 -0.0034 + +Total spin-spin coupling tensor J (Hz): + 0.1055 0.0100 -0.0087 + 0.0196 -0.0538 -0.0125 + -0.0177 0.0395 -0.0997 + + Diagonalized JT*J matrix: + + J[8,19](DSO) -1.243 0.166 -0.844 iso= -0.640 + J[8,19](PSO) 1.186 -0.108 0.856 iso= 0.645 + J[8,19](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[8,19](SD) 0.008 -0.048 -0.017 iso= -0.019 + J[8,19](SD/FC) -0.000 0.003 -0.003 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,19](Total) -0.051 0.012 -0.009 iso= -0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1126 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.6059 -1.0792 -2.4109 + -1.4266 -3.8945 2.2988 + -3.2376 2.4417 -0.6055 +Paramagnetic contribution to J (Hz): + 4.5584 0.9027 2.0986 + 1.2018 3.5910 -2.4006 + 2.8077 -2.5256 -0.0994 +Fermi-contact contribution to J (Hz): + 17.7988 0.0000 0.0000 + 0.0000 17.7988 0.0000 + 0.0000 0.0000 17.7988 +Spin-dipolar contribution to J (Hz): + 0.4339 -0.0514 0.0990 + -0.0500 0.0004 0.0917 + 0.1046 0.0885 0.2287 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3218 0.3379 0.0111 + 0.3379 0.4375 0.1776 + 0.0111 0.1776 0.8843 + +Total spin-spin coupling tensor J (Hz): + 16.8633 0.1099 -0.2020 + 0.0631 17.9332 0.1675 + -0.3142 0.1823 18.2069 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -5.358 -5.099 1.352 iso= -3.035 + J[9,10](PSO) 5.187 4.795 -1.932 iso= 2.683 + J[9,10](FC) 17.799 17.799 17.799 iso= 17.799 + J[9,10](SD) 0.467 -0.045 0.242 iso= 0.221 + J[9,10](SD/FC) -1.291 0.431 0.860 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 16.803 17.881 18.319 iso= 17.668 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4231 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3357 -1.1270 -2.0169 + 1.0274 1.6208 -0.1609 + 3.6062 -1.2839 0.4634 +Paramagnetic contribution to J (Hz): + -2.5517 0.9874 2.2598 + -1.1633 -2.0210 0.0706 + -3.3521 1.1953 -0.9510 +Fermi-contact contribution to J (Hz): + -0.4741 0.0000 0.0000 + 0.0000 -0.4741 0.0000 + 0.0000 0.0000 -0.4741 +Spin-dipolar contribution to J (Hz): + 0.1346 0.0024 0.0731 + -0.0575 0.0108 0.0300 + -0.0629 0.0526 0.0956 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7533 -0.1053 0.2245 + -0.1053 -0.2201 -0.1887 + 0.2245 -0.1887 -0.5333 + +Total spin-spin coupling tensor J (Hz): + 1.1978 -0.2425 0.5406 + -0.2987 -1.0836 -0.2491 + 0.4157 -0.2248 -1.3994 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 1.884 3.144 0.392 iso= 1.807 + J[9,11](PSO) -2.276 -2.397 -0.852 iso= -1.841 + J[9,11](FC) -0.474 -0.474 -0.474 iso= -0.474 + J[9,11](SD) -0.011 0.141 0.111 iso= 0.080 + J[9,11](SD/FC) -0.168 0.713 -0.545 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) -1.045 1.128 -1.367 iso= -0.428 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8675 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6864 -0.1873 -0.8930 + -2.1243 1.0942 1.2474 + 0.5967 -0.4301 -0.8716 +Paramagnetic contribution to J (Hz): + 0.7244 0.0163 0.8894 + 1.9574 -1.0170 -1.2444 + -0.5912 0.4660 0.7568 +Fermi-contact contribution to J (Hz): + 0.0404 0.0000 0.0000 + 0.0000 0.0404 0.0000 + 0.0000 0.0000 0.0404 +Spin-dipolar contribution to J (Hz): + 0.0398 0.0120 -0.0262 + -0.0124 0.0106 -0.0085 + 0.0145 -0.0352 -0.0206 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1090 0.0050 -0.0196 + 0.0050 0.1142 0.0183 + -0.0196 0.0183 -0.0052 + +Total spin-spin coupling tensor J (Hz): + 0.0093 -0.1540 -0.0494 + -0.1744 0.2424 0.0127 + 0.0004 0.0190 -0.1002 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -1.251 -0.924 1.711 iso= -0.155 + J[9,12](PSO) 1.143 0.820 -1.499 iso= 0.155 + J[9,12](FC) 0.040 0.040 0.040 iso= 0.040 + J[9,12](SD) 0.037 -0.021 0.014 iso= 0.010 + J[9,12](SD/FC) -0.038 -0.022 0.060 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) -0.069 -0.107 0.328 iso= 0.051 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7276 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5770 -0.5413 -1.3328 + 2.3787 -0.2758 -1.2703 + -0.3814 0.0660 0.1839 +Paramagnetic contribution to J (Hz): + -0.4056 0.6422 1.2300 + -2.2649 0.1595 1.2412 + 0.2837 -0.1255 -0.2644 +Fermi-contact contribution to J (Hz): + 0.1246 0.0000 0.0000 + 0.0000 0.1246 0.0000 + 0.0000 0.0000 0.1246 +Spin-dipolar contribution to J (Hz): + 0.0339 -0.0219 -0.0146 + 0.0115 0.0305 -0.0078 + 0.0148 0.0250 -0.0197 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0533 0.0642 -0.0644 + 0.0642 0.0388 -0.0336 + -0.0644 -0.0336 0.0145 + +Total spin-spin coupling tensor J (Hz): + 0.2766 0.1432 -0.1819 + 0.1895 0.0776 -0.0705 + -0.1473 -0.0681 0.0388 + + Diagonalized JT*J matrix: + + J[9,18](DSO) -0.835 -0.442 1.762 iso= 0.162 + J[9,18](PSO) 0.683 0.334 -1.528 iso= -0.170 + J[9,18](FC) 0.125 0.125 0.125 iso= 0.125 + J[9,18](SD) 0.035 -0.007 0.017 iso= 0.015 + J[9,18](SD/FC) -0.015 -0.056 0.071 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,18](Total) -0.007 -0.046 0.447 iso= 0.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4059 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4889 -0.6496 -1.4959 + 0.2137 -1.8517 -0.1418 + -2.0958 0.3636 -0.5271 +Paramagnetic contribution to J (Hz): + 0.5998 0.6468 1.3963 + -0.2179 1.7666 0.1533 + 1.9769 -0.3555 0.5090 +Fermi-contact contribution to J (Hz): + -0.0076 0.0000 0.0000 + 0.0000 -0.0076 0.0000 + 0.0000 0.0000 -0.0076 +Spin-dipolar contribution to J (Hz): + -0.0251 -0.0183 0.0384 + -0.0016 -0.0188 0.0066 + -0.0226 -0.0246 0.0170 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1429 -0.0412 -0.0764 + -0.0412 0.0378 0.0085 + -0.0764 0.0085 0.1050 + +Total spin-spin coupling tensor J (Hz): + -0.0647 -0.0623 -0.1377 + -0.0471 -0.0737 0.0266 + -0.2179 -0.0081 0.0962 + + Diagonalized JT*J matrix: + + J[9,19](DSO) -1.894 -1.611 0.637 iso= -0.956 + J[9,19](PSO) 1.806 1.544 -0.475 iso= 0.958 + J[9,19](FC) -0.008 -0.008 -0.008 iso= -0.008 + J[9,19](SD) -0.003 0.002 -0.026 iso= -0.009 + J[9,19](SD/FC) 0.034 0.032 -0.065 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,19](Total) -0.065 -0.041 0.063 iso= -0.014 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1018 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6867 0.4311 0.6130 + 0.6641 -3.8645 2.3727 + 1.3072 2.3971 1.8378 +Paramagnetic contribution to J (Hz): + 5.4327 -0.3062 -0.2967 + -0.6009 3.6340 -2.1971 + -1.1304 -2.1926 -1.5315 +Fermi-contact contribution to J (Hz): + 10.8024 0.0000 0.0000 + 0.0000 10.8024 0.0000 + 0.0000 0.0000 10.8024 +Spin-dipolar contribution to J (Hz): + -0.0487 0.0033 -0.0462 + -0.0070 0.0361 -0.0410 + -0.0524 -0.0353 -0.0740 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4116 -0.1726 -0.6499 + -0.1726 0.3942 -0.0152 + -0.6499 -0.0152 0.0175 + +Total spin-spin coupling tensor J (Hz): + 10.0880 -0.0443 -0.3797 + -0.1164 11.0022 0.1193 + -0.5254 0.1539 11.0522 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.937 -4.655 0.879 iso= -2.571 + J[10,11](PSO) 3.936 4.371 -0.772 iso= 2.512 + J[10,11](FC) 10.802 10.802 10.802 iso= 10.802 + J[10,11](SD) -0.087 0.049 -0.049 iso= -0.029 + J[10,11](SD/FC) -0.806 0.356 0.450 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 9.908 10.923 11.311 iso= 10.714 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0209 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6073 0.7604 -0.0329 + -1.3021 -0.4124 -4.0002 + 0.5273 0.0242 2.0958 +Paramagnetic contribution to J (Hz): + 1.4618 -0.8956 0.2139 + 1.1662 0.3961 3.6967 + -0.3378 -0.3178 -1.9013 +Fermi-contact contribution to J (Hz): + -0.1641 0.0000 0.0000 + 0.0000 -0.1641 0.0000 + 0.0000 0.0000 -0.1641 +Spin-dipolar contribution to J (Hz): + -0.0100 -0.0082 0.0181 + 0.0079 0.0374 -0.0277 + 0.0253 0.0008 0.0451 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0307 0.1214 -0.2222 + 0.1214 -0.0777 0.0000 + -0.2222 0.0000 0.1084 + +Total spin-spin coupling tensor J (Hz): + -0.3503 -0.0219 -0.0232 + -0.0066 -0.2207 -0.3312 + -0.0074 -0.2927 0.1838 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -0.019 1.052 -0.956 iso= 0.025 + J[10,12](PSO) 0.218 -1.069 0.808 iso= -0.014 + J[10,12](FC) -0.164 -0.164 -0.164 iso= -0.164 + J[10,12](SD) 0.024 0.014 0.035 iso= 0.024 + J[10,12](SD/FC) -0.230 0.261 -0.031 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) -0.172 0.093 -0.309 iso= -0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5382 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4154 0.0021 1.4895 + -1.5111 -0.9193 -1.6901 + 0.3451 0.0234 -0.5080 +Paramagnetic contribution to J (Hz): + 0.4646 -0.0567 -1.4270 + 1.4287 0.9042 1.6430 + -0.2621 -0.0567 0.4803 +Fermi-contact contribution to J (Hz): + 0.0771 0.0000 0.0000 + 0.0000 0.0771 0.0000 + 0.0000 0.0000 0.0771 +Spin-dipolar contribution to J (Hz): + 0.0291 -0.0098 0.0067 + 0.0172 -0.0075 -0.0025 + -0.0345 -0.0230 0.0132 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0749 -0.0035 -0.0093 + -0.0035 0.0326 -0.0318 + -0.0093 -0.0318 0.0423 + +Total spin-spin coupling tensor J (Hz): + 0.0806 -0.0678 0.0598 + -0.0688 0.0872 -0.0813 + 0.0392 -0.0881 0.1049 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.525 -1.302 0.984 iso= -0.614 + J[10,13](PSO) 1.468 1.257 -0.876 iso= 0.616 + J[10,13](FC) 0.077 0.077 0.077 iso= 0.077 + J[10,13](SD) -0.012 0.039 0.008 iso= 0.012 + J[10,13](SD/FC) -0.004 -0.030 0.034 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.004 0.041 0.228 iso= 0.091 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5196 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0902 0.4784 1.6431 + -0.3067 -0.3831 -0.2212 + -1.1075 0.0167 -0.6743 +Paramagnetic contribution to J (Hz): + -0.9721 -0.4853 -1.6081 + 0.3042 0.3081 0.2155 + 1.1456 -0.0203 0.6057 +Fermi-contact contribution to J (Hz): + -0.1059 0.0000 0.0000 + 0.0000 -0.1059 0.0000 + 0.0000 0.0000 -0.1059 +Spin-dipolar contribution to J (Hz): + 0.0050 -0.0038 0.0012 + -0.0016 -0.0042 0.0052 + -0.0042 0.0047 0.0037 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0558 0.0447 -0.0820 + 0.0447 0.0258 0.0182 + -0.0820 0.0182 -0.0817 + +Total spin-spin coupling tensor J (Hz): + 0.0730 0.0340 -0.0459 + 0.0406 -0.1593 0.0177 + -0.0480 0.0192 -0.2525 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 0.981 -0.462 -0.486 iso= 0.011 + J[10,14](PSO) -0.883 0.388 0.436 iso= -0.019 + J[10,14](FC) -0.106 -0.106 -0.106 iso= -0.106 + J[10,14](SD) 0.004 -0.000 0.001 iso= 0.001 + J[10,14](SD/FC) 0.088 0.022 -0.110 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.084 -0.158 -0.264 iso= -0.113 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9266 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1826 0.9627 1.5758 + 1.1257 -0.8897 0.9891 + -0.2342 0.0086 -1.3835 +Paramagnetic contribution to J (Hz): + 0.2655 -0.9014 -1.5357 + -1.0448 0.8669 -0.9612 + 0.2934 0.0230 1.3415 +Fermi-contact contribution to J (Hz): + -0.0019 0.0000 0.0000 + 0.0000 -0.0019 0.0000 + 0.0000 0.0000 -0.0019 +Spin-dipolar contribution to J (Hz): + 0.0119 -0.0058 0.0015 + 0.0054 0.0003 0.0049 + -0.0033 -0.0056 0.0053 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0553 -0.0106 -0.0335 + -0.0106 0.0728 -0.0123 + -0.0335 -0.0123 -0.0175 + +Total spin-spin coupling tensor J (Hz): + 0.0375 0.0449 0.0081 + 0.0757 0.0485 0.0205 + 0.0225 0.0137 -0.0560 + + Diagonalized JT*J matrix: + + J[10,16](DSO) -1.636 -1.529 0.709 iso= -0.819 + J[10,16](PSO) 1.584 1.477 -0.587 iso= 0.825 + J[10,16](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[10,16](SD) 0.005 0.006 0.007 iso= 0.006 + J[10,16](SD/FC) 0.035 -0.010 -0.025 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,16](Total) -0.014 -0.059 0.103 iso= 0.010 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7887 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4327 0.6352 1.4427 + 0.7200 -1.6298 0.9260 + 1.3927 0.8270 -0.3005 +Paramagnetic contribution to J (Hz): + 1.4828 -0.5813 -1.3328 + -0.6708 1.5795 -0.8781 + -1.3096 -0.7831 0.3099 +Fermi-contact contribution to J (Hz): + 0.1641 0.0000 0.0000 + 0.0000 0.1641 0.0000 + 0.0000 0.0000 0.1641 +Spin-dipolar contribution to J (Hz): + 0.0051 -0.0008 0.0062 + -0.0003 0.0021 0.0035 + -0.0078 -0.0072 0.0107 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1530 -0.0712 0.0035 + -0.0712 0.0666 0.0003 + 0.0035 0.0003 0.0864 + +Total spin-spin coupling tensor J (Hz): + 0.0664 -0.0181 0.1197 + -0.0223 0.1825 0.0517 + 0.0788 0.0370 0.2706 + + Diagonalized JT*J matrix: + + J[10,17](DSO) -2.027 -2.077 0.741 iso= -1.121 + J[10,17](PSO) 2.024 2.003 -0.655 iso= 1.124 + J[10,17](FC) 0.164 0.164 0.164 iso= 0.164 + J[10,17](SD) 0.006 0.003 0.009 iso= 0.006 + J[10,17](SD/FC) -0.147 0.088 0.060 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,17](Total) 0.019 0.182 0.318 iso= 0.173 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3261 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9985 0.5885 1.2974 + 2.0888 1.1465 3.3306 + 0.0233 0.3650 -1.1327 +Paramagnetic contribution to J (Hz): + 1.9855 -0.3275 -1.1856 + -1.8497 -1.0443 -3.1585 + 0.0697 -0.2104 1.0226 +Fermi-contact contribution to J (Hz): + -0.2035 0.0000 0.0000 + 0.0000 -0.2035 0.0000 + 0.0000 0.0000 -0.2035 +Spin-dipolar contribution to J (Hz): + -0.0276 0.0223 0.0164 + -0.0087 -0.0180 0.0327 + -0.0207 -0.0156 0.0067 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1662 -0.2117 -0.0727 + -0.2117 0.0599 0.0528 + -0.0727 0.0528 0.1063 + +Total spin-spin coupling tensor J (Hz): + -0.4103 0.0716 0.0556 + 0.0186 -0.0595 0.2577 + -0.0003 0.1919 -0.2007 + + Diagonalized JT*J matrix: + + J[10,18](DSO) 2.614 -2.168 -2.431 iso= -0.662 + J[10,18](PSO) -2.319 1.967 2.315 iso= 0.655 + J[10,18](FC) -0.204 -0.204 -0.204 iso= -0.204 + J[10,18](SD) -0.004 -0.007 -0.028 iso= -0.013 + J[10,18](SD/FC) 0.008 0.052 -0.060 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,18](Total) 0.096 -0.358 -0.408 iso= -0.223 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5472 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7334 1.8906 2.7121 + 0.5195 2.2680 1.2658 + -2.4159 -1.5440 -0.1241 +Paramagnetic contribution to J (Hz): + -2.2624 -1.4270 -2.6181 + -0.0570 -2.3445 -1.2170 + 2.4569 1.5764 -0.2348 +Fermi-contact contribution to J (Hz): + -0.2599 0.0000 0.0000 + 0.0000 -0.2599 0.0000 + 0.0000 0.0000 -0.2599 +Spin-dipolar contribution to J (Hz): + 0.0713 0.0491 -0.1061 + 0.0497 0.0315 -0.0102 + 0.0871 0.0762 0.0387 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2700 0.2916 0.1046 + 0.2916 0.1475 -0.0145 + 0.1046 -0.0145 -0.4175 + +Total spin-spin coupling tensor J (Hz): + 0.5524 0.8043 0.0924 + 0.8038 -0.1574 0.0241 + 0.2328 0.0942 -0.9975 + + Diagonalized JT*J matrix: + + J[10,19](DSO) 1.326 0.743 2.808 iso= 1.626 + J[10,19](PSO) -1.661 -0.811 -2.369 iso= -1.614 + J[10,19](FC) -0.260 -0.260 -0.260 iso= -0.260 + J[10,19](SD) -0.009 0.067 0.084 iso= 0.047 + J[10,19](SD/FC) -0.072 -0.159 0.230 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -0.676 -0.419 0.493 iso= -0.201 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6585 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0010 1.8784 0.5157 + -1.9151 3.5448 4.4692 + 0.2209 -0.6203 -2.3022 +Paramagnetic contribution to J (Hz): + 2.6826 -1.9694 -0.5619 + 1.7937 -2.8252 -4.2831 + -0.2137 0.7941 1.9686 +Fermi-contact contribution to J (Hz): + 2.0469 0.0000 0.0000 + 0.0000 2.0469 0.0000 + 0.0000 0.0000 2.0469 +Spin-dipolar contribution to J (Hz): + 0.0085 0.0582 -0.0099 + -0.1308 0.0905 0.0432 + -0.1060 -0.0649 0.0202 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1159 0.7303 0.1206 + 0.7303 -0.0180 0.1479 + 0.1206 0.1479 0.1339 + +Total spin-spin coupling tensor J (Hz): + 1.6212 0.6974 0.0645 + 0.4780 2.8390 0.3773 + 0.0218 0.2568 1.8674 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -2.168 -2.975 3.384 iso= -0.586 + J[11,12](PSO) 2.041 2.615 -2.829 iso= 0.609 + J[11,12](FC) 2.047 2.047 2.047 iso= 2.047 + J[11,12](SD) 0.029 0.050 0.041 iso= 0.040 + J[11,12](SD/FC) -0.578 0.070 0.507 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 1.371 1.807 3.150 iso= 2.109 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0816 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4732 -1.4961 -1.3339 + -2.2752 -0.2720 1.8711 + 0.1994 -0.1450 -2.5700 +Paramagnetic contribution to J (Hz): + 1.4971 1.4175 1.3013 + 2.0949 0.3004 -1.8362 + -0.2255 0.1328 2.4710 +Fermi-contact contribution to J (Hz): + -2.8888 0.0000 0.0000 + 0.0000 -2.8888 0.0000 + 0.0000 0.0000 -2.8888 +Spin-dipolar contribution to J (Hz): + 0.0563 0.0141 -0.0157 + -0.0019 0.0538 0.0032 + 0.0140 0.0089 -0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6779 0.4986 -0.1503 + 0.4986 -0.5415 -0.0296 + -0.1503 -0.0296 -0.1364 + +Total spin-spin coupling tensor J (Hz): + -2.1307 0.4341 -0.1987 + 0.3164 -3.3480 0.0085 + -0.1624 -0.0329 -3.1342 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -2.241 -2.413 0.339 iso= -1.438 + J[11,13](PSO) 2.207 2.312 -0.250 iso= 1.423 + J[11,13](FC) -2.889 -2.889 -2.889 iso= -2.889 + J[11,13](SD) 0.057 -0.006 0.048 iso= 0.033 + J[11,13](SD/FC) 0.868 -0.161 -0.707 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -1.997 -3.157 -3.459 iso= -2.871 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4105 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6719 -1.0276 -2.0549 + -0.6607 -2.4704 0.6324 + -1.8372 0.7743 -1.2169 +Paramagnetic contribution to J (Hz): + 0.7932 0.9623 1.9415 + 0.5919 2.3753 -0.6033 + 1.7360 -0.7375 1.1670 +Fermi-contact contribution to J (Hz): + 5.9047 0.0000 0.0000 + 0.0000 5.9047 0.0000 + 0.0000 0.0000 5.9047 +Spin-dipolar contribution to J (Hz): + -0.0172 -0.0032 0.0218 + 0.0071 -0.0260 0.0012 + 0.0168 0.0062 0.0023 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0796 0.0672 0.1196 + 0.0672 -0.0263 -0.0006 + 0.1196 -0.0006 0.1059 + +Total spin-spin coupling tensor J (Hz): + 5.9291 -0.0013 0.0280 + 0.0054 5.7573 0.0297 + 0.0351 0.0423 5.9630 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -2.689 1.010 -2.680 iso= -1.453 + J[11,14](PSO) 2.582 -0.825 2.579 iso= 1.445 + J[11,14](FC) 5.905 5.905 5.905 iso= 5.905 + J[11,14](SD) -0.026 -0.029 0.014 iso= -0.014 + J[11,14](SD/FC) -0.020 -0.148 0.169 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 5.751 5.912 5.986 iso= 5.883 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8873 -1.2335 -1.8643 + -0.6121 -1.6336 0.4377 + 0.8835 -0.2600 -1.9555 +Paramagnetic contribution to J (Hz): + -0.7407 1.1596 1.8536 + 0.5535 1.5488 -0.4301 + -0.9130 0.2767 1.8563 +Fermi-contact contribution to J (Hz): + 3.3699 0.0000 0.0000 + 0.0000 3.3699 0.0000 + 0.0000 0.0000 3.3699 +Spin-dipolar contribution to J (Hz): + -0.0250 -0.0084 -0.0096 + 0.0034 -0.0217 0.0021 + 0.0144 -0.0002 0.0062 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0854 -0.0251 0.0134 + -0.0251 -0.0087 -0.0477 + 0.0134 -0.0477 0.0941 + +Total spin-spin coupling tensor J (Hz): + 3.4061 -0.1074 -0.0068 + -0.0803 3.2546 -0.0380 + -0.0017 -0.0313 3.3709 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.939 -1.684 0.922 iso= -0.901 + J[11,15](PSO) 1.846 1.599 -0.780 iso= 0.888 + J[11,15](FC) 3.370 3.370 3.370 iso= 3.370 + J[11,15](SD) -0.022 0.003 -0.021 iso= -0.014 + J[11,15](SD/FC) -0.051 0.088 -0.037 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) 3.203 3.376 3.453 iso= 3.344 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8667 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2720 -0.0665 -2.5025 + 2.0157 -2.3702 -1.3689 + -0.9712 -0.0161 -1.6615 +Paramagnetic contribution to J (Hz): + -0.0816 0.1886 2.3913 + -1.9115 2.2527 1.3377 + 0.8230 -0.0464 1.5579 +Fermi-contact contribution to J (Hz): + -0.5575 0.0000 0.0000 + 0.0000 -0.5575 0.0000 + 0.0000 0.0000 -0.5575 +Spin-dipolar contribution to J (Hz): + -0.0197 -0.0227 0.0071 + 0.0138 0.0157 0.0101 + -0.0066 0.0043 -0.0125 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1275 -0.0529 0.1191 + -0.0529 0.1408 -0.0471 + 0.1191 -0.0471 -0.0132 + +Total spin-spin coupling tensor J (Hz): + -0.5143 0.0465 0.0149 + 0.0651 -0.5184 -0.0682 + -0.0357 -0.1053 -0.6868 + + Diagonalized JT*J matrix: + + J[11,16](DSO) 0.418 -1.978 -2.199 iso= -1.253 + J[11,16](PSO) -0.260 1.924 2.065 iso= 1.243 + J[11,16](FC) -0.558 -0.558 -0.558 iso= -0.558 + J[11,16](SD) -0.007 -0.008 -0.002 iso= -0.005 + J[11,16](SD/FC) -0.034 0.064 -0.030 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.440 -0.555 -0.724 iso= -0.573 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6974 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4224 -0.5793 -2.4419 + 1.6073 0.8697 -1.1055 + 2.9901 0.1586 -0.1596 +Paramagnetic contribution to J (Hz): + -2.8921 0.7650 2.4378 + -1.3600 -1.1260 1.1095 + -2.9081 -0.1324 -0.1551 +Fermi-contact contribution to J (Hz): + -0.3435 0.0000 0.0000 + 0.0000 -0.3435 0.0000 + 0.0000 0.0000 -0.3435 +Spin-dipolar contribution to J (Hz): + 0.0649 0.0250 0.0490 + -0.0021 0.0024 0.0345 + -0.0563 0.0098 0.0288 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4792 0.1219 0.0842 + 0.1219 -0.1391 -0.0571 + 0.0842 -0.0571 -0.3400 + +Total spin-spin coupling tensor J (Hz): + 0.7310 0.3326 0.1290 + 0.3671 -0.7365 -0.0186 + 0.1098 -0.0212 -0.9694 + + Diagonalized JT*J matrix: + + J[11,17](DSO) 1.738 2.754 -0.360 iso= 1.378 + J[11,17](PSO) -1.722 -2.497 0.046 iso= -1.391 + J[11,17](FC) -0.343 -0.343 -0.343 iso= -0.343 + J[11,17](SD) 0.015 0.043 0.038 iso= 0.032 + J[11,17](SD/FC) 0.049 0.319 -0.368 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) -0.264 0.276 -0.987 iso= -0.325 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4309 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0878 -0.4723 -0.9837 + 3.4499 0.3861 -6.3711 + -1.1375 -0.1693 1.7743 +Paramagnetic contribution to J (Hz): + 0.8826 0.7715 0.6145 + -3.0514 -0.2448 5.7885 + 0.7692 -0.3372 -1.6522 +Fermi-contact contribution to J (Hz): + 5.7458 0.0000 0.0000 + 0.0000 5.7458 0.0000 + 0.0000 0.0000 5.7458 +Spin-dipolar contribution to J (Hz): + 0.0797 0.0745 -0.0466 + -0.0327 0.1879 -0.0470 + -0.1560 0.0210 0.1305 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2535 0.0314 -0.0126 + 0.0314 0.0150 -0.3822 + -0.0126 -0.3822 0.2385 + +Total spin-spin coupling tensor J (Hz): + 5.3669 0.4050 -0.4284 + 0.3972 6.0900 -1.0119 + -0.5369 -0.8677 6.2369 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -1.354 -2.501 4.928 iso= 0.358 + J[11,18](PSO) 0.929 2.097 -4.040 iso= -0.338 + J[11,18](FC) 5.746 5.746 5.746 iso= 5.746 + J[11,18](SD) 0.011 0.174 0.213 iso= 0.133 + J[11,18](SD/FC) -0.181 -0.281 0.462 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) 5.150 5.235 7.308 iso= 5.898 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0795 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.9625 -0.5755 -2.5757 + 0.1310 -4.9779 -0.6102 + -3.5061 0.5338 1.8172 +Paramagnetic contribution to J (Hz): + 3.8884 0.6314 2.1260 + -0.0567 4.6757 0.4991 + 3.0887 -0.6485 -1.4633 +Fermi-contact contribution to J (Hz): + 10.9678 0.0000 0.0000 + 0.0000 10.9678 0.0000 + 0.0000 0.0000 10.9678 +Spin-dipolar contribution to J (Hz): + 0.0291 -0.0254 0.0375 + -0.0094 0.0336 0.0390 + 0.0553 0.0104 0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2932 -0.4544 0.3173 + -0.4544 -0.0622 0.5207 + 0.3173 0.5207 0.3554 + +Total spin-spin coupling tensor J (Hz): + 10.6296 -0.4238 -0.0950 + -0.3894 10.6371 0.4487 + -0.0448 0.4165 11.6796 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -3.807 -4.962 1.646 iso= -2.374 + J[11,19](PSO) 3.817 4.630 -1.347 iso= 2.367 + J[11,19](FC) 10.968 10.968 10.968 iso= 10.968 + J[11,19](SD) -0.004 0.057 0.012 iso= 0.022 + J[11,19](SD/FC) -0.796 0.204 0.592 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) 10.179 10.896 11.872 iso= 10.982 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4316 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7325 2.3215 -1.0496 + -5.0511 -3.1905 0.9749 + 0.5003 0.2165 -1.2487 +Paramagnetic contribution to J (Hz): + -2.8861 -2.9759 1.0457 + 4.8890 2.1314 -0.8471 + -0.6032 -0.0250 0.7320 +Fermi-contact contribution to J (Hz): + 10.6344 0.0000 0.0000 + 0.0000 10.6344 0.0000 + 0.0000 0.0000 10.6344 +Spin-dipolar contribution to J (Hz): + 0.1785 0.3791 -0.1066 + -0.4540 -0.0024 -0.0039 + 0.0644 -0.0614 -0.1658 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3276 0.1198 -0.0109 + 0.1198 0.1970 -0.0073 + -0.0109 -0.0073 0.1306 + +Total spin-spin coupling tensor J (Hz): + 11.3316 -0.1556 -0.1214 + -0.4964 9.7698 0.1167 + -0.0495 0.1228 10.0824 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.572 -1.153 4.019 iso= -0.236 + J[12,13](PSO) 2.398 0.664 -3.085 iso= -0.008 + J[12,13](FC) 10.634 10.634 10.634 iso= 10.634 + J[12,13](SD) -0.002 -0.174 0.186 iso= 0.003 + J[12,13](SD/FC) 0.221 0.128 -0.349 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 9.679 10.099 11.405 iso= 10.395 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1024 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2278 2.1039 -0.9021 + 0.4390 -2.4669 -0.0766 + -2.2187 -1.4020 -1.8427 +Paramagnetic contribution to J (Hz): + 0.3331 -1.9877 0.8044 + -0.4079 2.3855 0.0656 + 2.1448 1.3627 1.7628 +Fermi-contact contribution to J (Hz): + -3.3084 0.0000 0.0000 + 0.0000 -3.3084 0.0000 + 0.0000 0.0000 -3.3084 +Spin-dipolar contribution to J (Hz): + 0.0418 0.0085 0.0098 + -0.0239 0.0349 -0.0422 + -0.0122 -0.0226 0.0041 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2037 -0.8914 0.2077 + -0.8914 0.0126 0.1038 + 0.2077 0.1038 -0.2162 + +Total spin-spin coupling tensor J (Hz): + -2.9576 -0.7668 0.1198 + -0.8843 -3.3423 0.0505 + 0.1216 0.0420 -3.6004 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -2.424 -2.473 0.359 iso= -1.512 + J[12,14](PSO) 2.378 2.368 -0.265 iso= 1.494 + J[12,14](FC) -3.308 -3.308 -3.308 iso= -3.308 + J[12,14](SD) 0.049 -0.009 0.041 iso= 0.027 + J[12,14](SD/FC) 1.006 -0.153 -0.853 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -2.299 -3.575 -4.027 iso= -3.300 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2012 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5395 2.3387 -0.6663 + 0.4510 -2.4467 -0.0509 + 0.9616 0.5884 -2.6797 +Paramagnetic contribution to J (Hz): + -0.3828 -2.2213 0.6759 + -0.3734 2.3689 0.0835 + -0.9740 -0.5863 2.5727 +Fermi-contact contribution to J (Hz): + -1.6876 0.0000 0.0000 + 0.0000 -1.6876 0.0000 + 0.0000 0.0000 -1.6876 +Spin-dipolar contribution to J (Hz): + 0.0053 0.0003 -0.0050 + 0.0253 0.0455 0.0112 + -0.0037 0.0080 -0.0172 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0071 -0.5370 0.1103 + -0.5370 -0.0200 0.0561 + 0.1103 0.0561 0.0129 + +Total spin-spin coupling tensor J (Hz): + -1.5186 -0.4194 0.1150 + -0.4341 -1.7399 0.1000 + 0.0942 0.0663 -1.7988 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -1.915 -2.146 -0.526 iso= -1.529 + J[12,15](PSO) 1.889 2.074 0.596 iso= 1.520 + J[12,15](FC) -1.688 -1.688 -1.688 iso= -1.688 + J[12,15](SD) 0.007 -0.004 0.030 iso= 0.011 + J[12,15](SD/FC) 0.520 0.015 -0.534 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -1.187 -1.748 -2.122 iso= -1.686 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2157 1.5289 -0.3545 + 1.8610 0.0995 -0.3881 + 1.3308 1.8206 -2.1559 +Paramagnetic contribution to J (Hz): + 1.1850 -1.4037 0.3530 + -1.7125 -0.0704 0.3894 + -1.3074 -1.7791 2.0487 +Fermi-contact contribution to J (Hz): + 0.1194 0.0000 0.0000 + 0.0000 0.1194 0.0000 + 0.0000 0.0000 0.1194 +Spin-dipolar contribution to J (Hz): + -0.0225 0.0342 0.0064 + -0.0405 -0.0352 -0.0140 + 0.0061 0.0111 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0257 -0.1029 -0.0302 + -0.1029 -0.0193 -0.0208 + -0.0302 -0.0208 0.0450 + +Total spin-spin coupling tensor J (Hz): + 0.0406 0.0566 -0.0252 + 0.0051 0.0941 -0.0335 + -0.0007 0.0317 0.0602 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -1.697 -1.653 0.078 iso= -1.091 + J[12,17](PSO) 1.620 1.564 -0.020 iso= 1.054 + J[12,17](FC) 0.119 0.119 0.119 iso= 0.119 + J[12,17](SD) -0.019 -0.003 -0.032 iso= -0.018 + J[12,17](SD/FC) 0.005 0.036 -0.041 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) 0.028 0.063 0.103 iso= 0.065 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3792 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2892 -0.0157 -0.0389 + 1.4870 0.7783 -1.1165 + -0.3411 -0.6004 -2.6612 +Paramagnetic contribution to J (Hz): + 3.1798 0.0713 0.0299 + -1.4160 -0.5890 1.0407 + 0.3230 0.5219 2.5901 +Fermi-contact contribution to J (Hz): + 1.4907 0.0000 0.0000 + 0.0000 1.4907 0.0000 + 0.0000 0.0000 1.4907 +Spin-dipolar contribution to J (Hz): + 0.0021 -0.0203 0.0037 + 0.0213 -0.0143 0.0023 + 0.0109 0.0154 0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0306 -0.0791 0.0810 + -0.0791 -0.2571 0.1412 + 0.0810 0.1412 0.2265 + +Total spin-spin coupling tensor J (Hz): + 1.4141 -0.0438 0.0758 + 0.0131 1.4086 0.0677 + 0.0737 0.0781 1.6570 + + Diagonalized JT*J matrix: + + J[12,18](DSO) -0.202 -2.076 -2.894 iso= -1.724 + J[12,18](PSO) 0.333 2.046 2.802 iso= 1.727 + J[12,18](FC) 1.491 1.491 1.491 iso= 1.491 + J[12,18](SD) -0.011 -0.006 0.016 iso= -0.000 + J[12,18](SD/FC) -0.251 -0.028 0.279 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) 1.359 1.427 1.694 iso= 1.493 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8325 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3412 1.0662 -0.5004 + 1.2162 -0.6243 -0.6631 + -1.7300 -3.2549 -0.8407 +Paramagnetic contribution to J (Hz): + 2.2318 -0.9915 0.4570 + -1.0807 0.6893 0.5094 + 1.6538 3.0978 0.8108 +Fermi-contact contribution to J (Hz): + -0.4666 0.0000 0.0000 + 0.0000 -0.4666 0.0000 + 0.0000 0.0000 -0.4666 +Spin-dipolar contribution to J (Hz): + -0.0324 0.0045 0.0086 + 0.0200 -0.0460 0.0416 + 0.0116 0.0049 -0.0073 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1878 -0.0957 0.0948 + -0.0957 -0.0700 0.0897 + 0.0948 0.0897 -0.1178 + +Total spin-spin coupling tensor J (Hz): + -0.4207 -0.0166 0.0599 + 0.0597 -0.5176 -0.0224 + 0.0301 -0.0625 -0.6217 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -2.341 0.383 -1.848 iso= -1.269 + J[12,19](PSO) 2.246 -0.250 1.736 iso= 1.244 + J[12,19](FC) -0.467 -0.467 -0.467 iso= -0.467 + J[12,19](SD) -0.024 -0.058 -0.004 iso= -0.029 + J[12,19](SD/FC) 0.176 -0.111 -0.065 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.410 -0.503 -0.648 iso= -0.520 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6699 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2678 3.9365 -1.1865 + -0.2124 -0.0914 -0.6757 + -0.6506 -5.3311 -0.1750 +Paramagnetic contribution to J (Hz): + 2.1305 -3.5652 0.9569 + 0.5242 0.3472 0.1973 + 0.3951 4.8978 0.0999 +Fermi-contact contribution to J (Hz): + 2.1204 0.0000 0.0000 + 0.0000 2.1204 0.0000 + 0.0000 0.0000 2.1204 +Spin-dipolar contribution to J (Hz): + 0.0330 0.0812 -0.1282 + -0.0433 0.0697 0.0937 + -0.0156 -0.0663 0.0025 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6259 -0.4316 0.3117 + -0.4316 0.3197 -0.2080 + 0.3117 -0.2080 0.3063 + +Total spin-spin coupling tensor J (Hz): + 1.3902 0.0210 -0.0461 + -0.1631 2.7656 -0.5926 + 0.0407 -0.7076 2.3541 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -1.998 -3.034 2.497 iso= -0.845 + J[13,14](PSO) 1.903 2.642 -1.967 iso= 0.859 + J[13,14](FC) 2.120 2.120 2.120 iso= 2.120 + J[13,14](SD) 0.030 0.047 0.028 iso= 0.035 + J[13,14](SD/FC) -0.670 0.107 0.564 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 1.385 1.882 3.242 iso= 2.170 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5000 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4709 6.4144 -0.6796 + 0.0715 1.2039 -0.1443 + 0.7473 2.5291 -1.3770 +Paramagnetic contribution to J (Hz): + 0.5718 -5.7640 0.7060 + 0.5356 -0.7993 0.2186 + -0.6784 -2.4769 0.9453 +Fermi-contact contribution to J (Hz): + 5.8163 0.0000 0.0000 + 0.0000 5.8163 0.0000 + 0.0000 0.0000 5.8163 +Spin-dipolar contribution to J (Hz): + 0.2089 0.0954 0.1061 + -0.0416 0.1855 -0.1154 + 0.0214 0.0103 0.0437 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5458 -0.0162 -0.0102 + -0.0162 0.5008 0.3136 + -0.0102 0.3136 0.0451 + +Total spin-spin coupling tensor J (Hz): + 5.5803 0.7295 0.1224 + 0.5493 6.9072 0.2724 + 0.0802 0.3761 5.4733 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.779 -1.300 3.435 iso= -0.215 + J[13,15](PSO) 2.458 0.918 -2.658 iso= 0.239 + J[13,15](FC) 5.816 5.816 5.816 iso= 5.816 + J[13,15](SD) 0.216 0.030 0.192 iso= 0.146 + J[13,15](SD/FC) -0.397 -0.048 0.446 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 5.315 5.416 7.230 iso= 5.987 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3883 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0934 1.7332 -0.2722 + -0.2031 0.6479 -0.5592 + 0.0085 -0.8524 -2.6326 +Paramagnetic contribution to J (Hz): + 2.9880 -1.6576 0.2637 + 0.2489 -0.4368 0.5125 + -0.0125 0.8029 2.5587 +Fermi-contact contribution to J (Hz): + 1.1312 0.0000 0.0000 + 0.0000 1.1312 0.0000 + 0.0000 0.0000 1.1312 +Spin-dipolar contribution to J (Hz): + -0.0018 0.0192 -0.0067 + -0.0265 -0.0158 0.0079 + 0.0156 -0.0037 0.0154 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0727 -0.0360 0.0548 + -0.0360 -0.3406 0.0777 + 0.0548 0.0777 0.2678 + +Total spin-spin coupling tensor J (Hz): + 1.0967 0.0588 0.0396 + -0.0168 0.9860 0.0389 + 0.0664 0.0244 1.3405 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 0.359 -2.660 -2.778 iso= -1.693 + J[13,16](PSO) -0.173 2.587 2.696 iso= 1.703 + J[13,16](FC) 1.131 1.131 1.131 iso= 1.131 + J[13,16](SD) -0.014 -0.004 0.016 iso= -0.001 + J[13,16](SD/FC) -0.323 0.034 0.289 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 0.981 1.088 1.355 iso= 1.141 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8254 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7044 0.2745 -0.0506 + -0.6581 1.2651 -0.2713 + -0.2257 2.6847 -2.3335 +Paramagnetic contribution to J (Hz): + 2.5497 -0.2410 0.0682 + 0.6071 -1.0637 0.3267 + 0.2383 -2.6276 2.1969 +Fermi-contact contribution to J (Hz): + -0.5147 0.0000 0.0000 + 0.0000 -0.5147 0.0000 + 0.0000 0.0000 -0.5147 +Spin-dipolar contribution to J (Hz): + -0.0496 -0.0012 0.0010 + -0.0188 -0.0547 -0.0226 + 0.0207 0.0077 0.0059 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2317 -0.0014 0.0370 + -0.0014 -0.1846 -0.0932 + 0.0370 -0.0932 -0.0469 + +Total spin-spin coupling tensor J (Hz): + -0.4873 0.0309 0.0556 + -0.0711 -0.5526 -0.0603 + 0.0703 -0.0284 -0.6923 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -2.317 0.130 -1.586 iso= -1.258 + J[13,17](PSO) 2.217 -0.017 1.483 iso= 1.228 + J[13,17](FC) -0.515 -0.515 -0.515 iso= -0.515 + J[13,17](SD) -0.031 -0.060 -0.007 iso= -0.033 + J[13,17](SD/FC) 0.187 -0.093 -0.094 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.459 -0.555 -0.719 iso= -0.577 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1073 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1754 -0.6626 0.1373 + -0.7412 -0.0834 -0.4286 + 1.0613 -3.0004 -1.0669 +Paramagnetic contribution to J (Hz): + 2.0625 0.5941 -0.1104 + 0.6548 0.1455 0.3643 + -1.0152 2.8863 1.0077 +Fermi-contact contribution to J (Hz): + 0.1299 0.0000 0.0000 + 0.0000 0.1299 0.0000 + 0.0000 0.0000 0.1299 +Spin-dipolar contribution to J (Hz): + -0.0188 -0.0350 0.0273 + 0.0354 -0.0298 0.0229 + -0.0137 0.0046 -0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0362 0.0691 -0.0526 + 0.0691 -0.0505 0.0669 + -0.0526 0.0669 0.0142 + +Total spin-spin coupling tensor J (Hz): + 0.0344 -0.0344 0.0015 + 0.0180 0.1118 0.0254 + -0.0202 -0.0426 0.0817 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -1.687 -1.649 0.011 iso= -1.109 + J[13,19](PSO) 1.611 1.561 0.044 iso= 1.072 + J[13,19](FC) 0.130 0.130 0.130 iso= 0.130 + J[13,19](SD) -0.017 -0.003 -0.032 iso= -0.017 + J[13,19](SD/FC) -0.001 0.044 -0.042 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) 0.036 0.082 0.110 iso= 0.076 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.0762 0.9761 9.4331 + 0.2904 -5.5070 -1.1765 + -1.2772 1.1003 7.2120 +Paramagnetic contribution to J (Hz): + 6.6993 -1.1120 -8.2354 + -0.4659 4.1655 1.1828 + 1.8087 -0.9481 -4.6324 +Fermi-contact contribution to J (Hz): + -19.3508 0.0000 0.0000 + 0.0000 -19.3508 0.0000 + 0.0000 0.0000 -19.3508 +Spin-dipolar contribution to J (Hz): + 0.8240 -0.2073 0.3956 + -0.2781 -0.2255 -0.0105 + -0.4609 0.1547 0.7072 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.3683 1.2918 0.2666 + 1.2918 3.8326 -0.3552 + 0.2666 -0.3552 -1.4641 + +Total spin-spin coupling tensor J (Hz): + -21.2720 0.9486 1.8598 + 0.8382 -17.0851 -0.3593 + 0.3372 -0.0482 -17.5282 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.192 8.105 -8.284 iso= -1.790 + J[14,15](PSO) 3.868 -5.348 7.712 iso= 2.077 + J[14,15](FC) -19.351 -19.351 -19.351 iso= -19.351 + J[14,15](SD) -0.270 0.687 0.889 iso= 0.435 + J[14,15](SD/FC) 4.043 -1.329 -2.714 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -16.901 -17.236 -21.748 iso= -18.628 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4462 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1039 1.8081 1.1064 + -2.7399 3.3850 5.0135 + 0.2846 -0.4681 -1.1473 +Paramagnetic contribution to J (Hz): + 1.7043 -1.8915 -1.1803 + 2.5413 -2.6068 -4.6330 + -0.3556 0.7864 0.8118 +Fermi-contact contribution to J (Hz): + 6.0226 0.0000 0.0000 + 0.0000 6.0226 0.0000 + 0.0000 0.0000 6.0226 +Spin-dipolar contribution to J (Hz): + 0.0789 -0.0359 -0.0160 + 0.0137 0.2074 0.0280 + -0.1663 -0.0223 0.1146 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2348 0.0923 0.0996 + 0.0923 0.2942 0.3012 + 0.0996 0.3012 -0.0594 + +Total spin-spin coupling tensor J (Hz): + 5.4670 -0.0270 0.0097 + -0.0926 7.3023 0.7097 + -0.1378 0.5972 5.7424 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -1.363 -2.826 4.323 iso= 0.045 + J[14,16](PSO) 0.927 2.423 -3.441 iso= -0.030 + J[14,16](FC) 6.023 6.023 6.023 iso= 6.023 + J[14,16](SD) 0.015 0.185 0.201 iso= 0.134 + J[14,16](SD/FC) -0.161 -0.275 0.436 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 5.440 5.529 7.543 iso= 6.171 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.2616 -0.4829 -1.2132 + -1.9063 -3.2050 3.3322 + -2.7755 3.0034 -0.0860 +Paramagnetic contribution to J (Hz): + 4.0602 0.2424 0.9533 + 1.6722 3.2813 -2.9116 + 2.5559 -2.5540 0.1807 +Fermi-contact contribution to J (Hz): + 12.2776 0.0000 0.0000 + 0.0000 12.2776 0.0000 + 0.0000 0.0000 12.2776 +Spin-dipolar contribution to J (Hz): + 0.0334 0.0381 0.0017 + 0.0269 -0.0168 -0.0443 + 0.0337 -0.0234 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0646 0.3299 -0.0377 + 0.3299 -0.6913 -0.1650 + -0.0377 -0.1650 0.6267 + +Total spin-spin coupling tensor J (Hz): + 12.1743 0.1275 -0.2959 + 0.1227 11.6459 0.2113 + -0.2235 0.2609 13.0032 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -3.972 -5.030 1.449 iso= -2.518 + J[14,17](PSO) 3.958 4.695 -1.131 iso= 2.507 + J[14,17](FC) 12.278 12.278 12.278 iso= 12.278 + J[14,17](SD) -0.014 0.049 -0.014 iso= 0.007 + J[14,17](SD/FC) -0.691 0.170 0.521 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 11.558 12.161 13.104 iso= 12.274 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9722 -1.2507 -1.3535 + -2.8461 -0.5376 1.7327 + 0.1305 -0.0603 -2.5147 +Paramagnetic contribution to J (Hz): + 1.0340 1.0412 1.3336 + 2.6361 0.5938 -1.7172 + -0.1824 0.1243 2.3642 +Fermi-contact contribution to J (Hz): + -0.5351 0.0000 0.0000 + 0.0000 -0.5351 0.0000 + 0.0000 0.0000 -0.5351 +Spin-dipolar contribution to J (Hz): + -0.0134 0.0310 -0.0132 + -0.0049 0.0001 -0.0149 + -0.0025 -0.0116 -0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0339 0.1822 0.0753 + 0.1822 0.0220 -0.0524 + 0.0753 -0.0524 0.0119 + +Total spin-spin coupling tensor J (Hz): + -0.5206 0.0037 0.0423 + -0.0328 -0.4568 -0.0518 + 0.0209 -0.0000 -0.6766 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.122 -2.076 -2.071 iso= -1.342 + J[14,18](PSO) 0.017 2.024 1.951 iso= 1.331 + J[14,18](FC) -0.535 -0.535 -0.535 iso= -0.535 + J[14,18](SD) -0.004 -0.009 -0.003 iso= -0.005 + J[14,18](SD/FC) -0.049 0.076 -0.027 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.449 -0.520 -0.685 iso= -0.551 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7233 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5894 -1.0449 -1.6254 + -1.1375 1.3115 1.1769 + 3.3186 -1.9491 -0.3624 +Paramagnetic contribution to J (Hz): + -2.3003 0.6721 1.7391 + 0.7401 -1.3791 -1.2572 + -3.1245 1.8193 0.0946 +Fermi-contact contribution to J (Hz): + -0.3552 0.0000 0.0000 + 0.0000 -0.3552 0.0000 + 0.0000 0.0000 -0.3552 +Spin-dipolar contribution to J (Hz): + 0.0468 -0.0289 0.0388 + -0.0380 0.0056 -0.0346 + -0.0386 0.0173 0.0442 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3160 -0.2307 0.1435 + -0.2307 -0.0099 -0.0802 + 0.1435 -0.0802 -0.3061 + +Total spin-spin coupling tensor J (Hz): + 0.2966 -0.6324 0.2960 + -0.6662 -0.4271 -0.1951 + 0.2991 -0.1927 -0.8849 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 3.191 0.899 -0.551 iso= 1.180 + J[14,19](PSO) -2.669 -1.157 0.241 iso= -1.195 + J[14,19](FC) -0.355 -0.355 -0.355 iso= -0.355 + J[14,19](SD) 0.060 -0.004 0.041 iso= 0.032 + J[14,19](SD/FC) 0.404 -0.064 -0.339 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) 0.629 -0.682 -0.963 iso= -0.338 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6021 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0309 1.3296 -0.4796 + -4.6548 1.8392 -3.2754 + 1.4860 -1.5888 -0.7336 +Paramagnetic contribution to J (Hz): + 2.7057 -1.6191 0.5988 + 4.3063 -1.2967 2.9242 + -1.3863 1.2336 0.4511 +Fermi-contact contribution to J (Hz): + 1.3490 0.0000 0.0000 + 0.0000 1.3490 0.0000 + 0.0000 0.0000 1.3490 +Spin-dipolar contribution to J (Hz): + 0.0768 0.0146 -0.0419 + -0.0216 0.0920 -0.0445 + 0.0948 0.0138 -0.0513 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1717 0.0330 0.0202 + 0.0330 -0.1349 -0.2366 + 0.0202 -0.2366 0.3065 + +Total spin-spin coupling tensor J (Hz): + 0.9290 -0.2419 0.0975 + -0.3370 1.8486 -0.6323 + 0.2146 -0.5781 1.3217 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.571 -2.060 3.706 iso= -0.642 + J[15,16](PSO) 3.140 1.709 -2.989 iso= 0.620 + J[15,16](FC) 1.349 1.349 1.349 iso= 1.349 + J[15,16](SD) 0.079 -0.034 0.072 iso= 0.039 + J[15,16](SD/FC) -0.154 -0.030 0.184 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 0.844 0.934 2.321 iso= 1.366 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9867 -1.2832 0.6123 + -4.2114 1.2314 -1.4687 + -4.1674 3.1068 -1.9020 +Paramagnetic contribution to J (Hz): + -0.9102 0.6797 -0.7356 + 3.5329 -0.9053 1.6479 + 3.9965 -2.8501 1.5304 +Fermi-contact contribution to J (Hz): + 5.3794 0.0000 0.0000 + 0.0000 5.3794 0.0000 + 0.0000 0.0000 5.3794 +Spin-dipolar contribution to J (Hz): + 0.0975 -0.1098 0.1153 + -0.0628 0.1490 0.0878 + -0.0209 0.0043 0.1597 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2604 -0.2779 -0.2254 + -0.2779 -0.0990 0.0892 + -0.2254 0.0892 -0.1615 + +Total spin-spin coupling tensor J (Hz): + 5.8138 -0.9912 -0.2334 + -1.0192 5.7556 0.3562 + -0.4173 0.3502 5.0060 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -1.381 -2.683 4.380 iso= 0.105 + J[15,17](PSO) 0.938 2.268 -3.491 iso= -0.095 + J[15,17](FC) 5.379 5.379 5.379 iso= 5.379 + J[15,17](SD) 0.019 0.182 0.205 iso= 0.135 + J[15,17](SD/FC) -0.183 -0.255 0.437 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 4.773 4.891 6.911 iso= 5.525 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3512 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0011 -0.9881 0.9249 + -2.8220 -1.4579 -1.2414 + 0.5611 -0.2555 -2.4243 +Paramagnetic contribution to J (Hz): + 1.0944 0.8097 -0.8694 + 2.6528 1.4803 1.1829 + -0.4932 0.1909 2.3590 +Fermi-contact contribution to J (Hz): + 1.6113 0.0000 0.0000 + 0.0000 1.6113 0.0000 + 0.0000 0.0000 1.6113 +Spin-dipolar contribution to J (Hz): + 0.0147 0.0309 -0.0049 + -0.0132 0.0215 -0.0129 + 0.0005 0.0169 0.0170 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0662 0.1475 -0.1805 + 0.1475 -0.1524 0.0052 + -0.1805 0.0052 0.2186 + +Total spin-spin coupling tensor J (Hz): + 1.6531 -0.0000 -0.1298 + -0.0350 1.5029 -0.0662 + -0.1121 -0.0425 1.7816 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -2.756 0.636 -2.762 iso= -1.628 + J[15,18](PSO) 2.665 -0.409 2.677 iso= 1.645 + J[15,18](FC) 1.611 1.611 1.611 iso= 1.611 + J[15,18](SD) 0.026 0.008 0.019 iso= 0.018 + J[15,18](SD/FC) -0.065 -0.248 0.313 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 1.481 1.599 1.858 iso= 1.646 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8181 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1344 -0.5883 1.1585 + -1.1244 -2.6503 -0.6467 + 3.2628 -1.2956 -0.7563 +Paramagnetic contribution to J (Hz): + 1.2293 0.4600 -0.9470 + 0.9849 2.5601 0.5203 + -3.0742 1.1891 0.7652 +Fermi-contact contribution to J (Hz): + -0.1295 0.0000 0.0000 + 0.0000 -0.1295 0.0000 + 0.0000 0.0000 -0.1295 +Spin-dipolar contribution to J (Hz): + -0.0033 0.0355 -0.0272 + -0.0033 -0.0038 0.0012 + -0.0127 0.0157 -0.0060 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0245 0.1657 -0.1853 + 0.1657 0.0766 0.0318 + -0.1853 0.0318 -0.1010 + +Total spin-spin coupling tensor J (Hz): + -0.0133 0.0729 -0.0011 + 0.0229 -0.1469 -0.0933 + -0.0095 -0.0590 -0.2275 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.889 -0.484 -2.168 iso= -1.514 + J[15,19](PSO) 1.892 0.619 2.044 iso= 1.518 + J[15,19](FC) -0.130 -0.130 -0.130 iso= -0.130 + J[15,19](SD) 0.006 -0.022 0.002 iso= -0.004 + J[15,19](SD/FC) 0.123 -0.099 -0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 0.002 -0.116 -0.274 iso= -0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7806 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3591 1.8615 -2.5632 + -0.4544 -6.0132 0.0054 + -9.2172 -8.3511 3.8039 +Paramagnetic contribution to J (Hz): + 3.0357 -0.9736 1.3847 + 1.1686 5.4363 -0.3726 + 7.5736 7.3888 -2.0105 +Fermi-contact contribution to J (Hz): + -13.3600 0.0000 0.0000 + 0.0000 -13.3600 0.0000 + 0.0000 0.0000 -13.3600 +Spin-dipolar contribution to J (Hz): + 0.1454 0.6124 0.1947 + 0.4033 0.4338 0.5755 + -0.3950 -0.1627 0.6581 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.5811 -3.1286 0.5364 + -3.1286 -0.1727 -1.2877 + 0.5364 -1.2877 -1.4088 + +Total spin-spin coupling tensor J (Hz): + -11.9569 -1.6282 -0.4474 + -2.0111 -13.6758 -1.0794 + -1.5022 -2.4127 -12.3173 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -5.505 8.223 -8.286 iso= -1.856 + J[16,17](PSO) 4.153 -5.456 7.765 iso= 2.154 + J[16,17](FC) -13.360 -13.360 -13.360 iso= -13.360 + J[16,17](SD) -0.283 0.643 0.877 iso= 0.412 + J[16,17](SD/FC) 4.214 -1.292 -2.922 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) -10.782 -11.241 -15.927 iso= -12.650 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5027 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7200 2.0624 -0.8277 + -4.8036 -2.8258 0.2129 + 0.6971 0.5524 -1.3602 +Paramagnetic contribution to J (Hz): + -2.9089 -2.2202 0.9580 + 4.5603 2.4221 -0.2617 + -0.5398 -0.5541 0.9365 +Fermi-contact contribution to J (Hz): + 3.8849 0.0000 0.0000 + 0.0000 3.8849 0.0000 + 0.0000 0.0000 3.8849 +Spin-dipolar contribution to J (Hz): + 0.1590 0.0403 0.0449 + -0.0297 0.1411 0.0318 + 0.0308 -0.1145 -0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2006 -0.1490 -0.2393 + -0.1490 -0.1447 0.0780 + -0.2393 0.0780 -0.0559 + +Total spin-spin coupling tensor J (Hz): + 5.0556 -0.2665 -0.0641 + -0.4219 3.4776 0.0610 + -0.0512 -0.0382 3.4023 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.304 -3.160 3.998 iso= -0.155 + J[16,18](PSO) 0.894 2.725 -3.169 iso= 0.150 + J[16,18](FC) 3.885 3.885 3.885 iso= 3.885 + J[16,18](SD) -0.005 0.149 0.153 iso= 0.099 + J[16,18](SD/FC) -0.069 -0.193 0.262 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 3.400 3.406 5.129 iso= 3.978 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5400 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8845 2.1805 -0.2157 + 1.2923 -0.9039 0.3140 + 5.6993 3.5683 -0.8024 +Paramagnetic contribution to J (Hz): + -0.5093 -1.8199 0.6890 + -0.9916 0.6230 -0.1270 + -5.1612 -3.3686 0.7079 +Fermi-contact contribution to J (Hz): + 3.0139 0.0000 0.0000 + 0.0000 3.0139 0.0000 + 0.0000 0.0000 3.0139 +Spin-dipolar contribution to J (Hz): + 0.1235 0.0027 0.0200 + 0.0813 -0.0116 -0.0850 + 0.0349 0.0442 0.1155 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1881 0.2087 0.0531 + 0.2087 0.2278 0.2233 + 0.0531 0.2233 -0.0397 + +Total spin-spin coupling tensor J (Hz): + 3.3245 0.5719 0.5464 + 0.5907 2.9492 0.3252 + 0.6260 0.4673 2.9952 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -1.999 -2.979 4.156 iso= -0.274 + J[16,19](PSO) 1.613 2.586 -3.377 iso= 0.274 + J[16,19](FC) 3.014 3.014 3.014 iso= 3.014 + J[16,19](SD) 0.008 0.094 0.126 iso= 0.076 + J[16,19](SD/FC) -0.118 -0.136 0.253 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 2.518 2.579 4.172 iso= 3.090 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5473 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2111 0.1555 4.2477 + -2.8219 -1.7001 -4.8803 + 0.7961 0.1271 1.0456 +Paramagnetic contribution to J (Hz): + 0.3542 -0.4055 -3.6848 + 2.4905 1.4520 4.5875 + -0.2586 -0.3976 -0.9423 +Fermi-contact contribution to J (Hz): + 2.7786 0.0000 0.0000 + 0.0000 2.7786 0.0000 + 0.0000 0.0000 2.7786 +Spin-dipolar contribution to J (Hz): + 0.0850 -0.0941 0.0636 + -0.0181 0.0571 -0.0299 + 0.0589 0.1076 0.0878 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2659 -0.0302 -0.0049 + -0.0302 0.1088 -0.2798 + -0.0049 -0.2798 0.1564 + +Total spin-spin coupling tensor J (Hz): + 2.7408 -0.3743 0.6215 + -0.3797 2.6965 -0.6025 + 0.5915 -0.4427 3.1261 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -2.228 -2.862 4.224 iso= -0.289 + J[17,18](PSO) 1.832 2.479 -3.448 iso= 0.288 + J[17,18](FC) 2.779 2.779 2.779 iso= 2.779 + J[17,18](SD) 0.035 0.067 0.127 iso= 0.077 + J[17,18](SD/FC) -0.121 -0.108 0.229 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 2.297 2.355 3.911 iso= 2.854 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0880 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9096 0.5374 1.8516 + 0.1827 -4.8083 0.6233 + 2.2424 1.6195 2.1269 +Paramagnetic contribution to J (Hz): + 4.7700 -0.4741 -1.4433 + -0.1361 4.4871 -0.5222 + -1.8245 -1.5434 -1.6836 +Fermi-contact contribution to J (Hz): + 14.6832 0.0000 0.0000 + 0.0000 14.6832 0.0000 + 0.0000 0.0000 14.6832 +Spin-dipolar contribution to J (Hz): + 0.0115 -0.0043 -0.0483 + 0.0014 0.0529 -0.0023 + -0.0490 -0.0107 -0.0169 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6549 0.0539 -0.6158 + 0.0539 0.3424 0.1127 + -0.6158 0.1127 0.3118 + +Total spin-spin coupling tensor J (Hz): + 13.9001 0.1130 -0.2558 + 0.1020 14.7573 0.2115 + -0.2468 0.1781 15.4215 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -4.172 -4.989 1.571 iso= -2.530 + J[17,19](PSO) 4.164 4.660 -1.250 iso= 2.524 + J[17,19](FC) 14.683 14.683 14.683 iso= 14.683 + J[17,19](SD) -0.004 0.054 -0.003 iso= 0.016 + J[17,19](SD/FC) -0.832 0.328 0.503 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 13.839 14.736 15.504 iso= 14.693 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.5923 -2.6367 -0.9785 + -2.3366 0.9685 2.4454 + -4.5870 12.7945 -1.2526 +Paramagnetic contribution to J (Hz): + 3.5922 1.7144 0.5458 + 1.4006 0.1700 -1.2995 + 3.8758 -10.9259 2.0233 +Fermi-contact contribution to J (Hz): + -13.5936 0.0000 0.0000 + 0.0000 -13.5936 0.0000 + 0.0000 0.0000 -13.5936 +Spin-dipolar contribution to J (Hz): + -0.1537 -0.3266 0.1981 + -0.3428 0.6254 -0.5452 + -0.1451 0.3361 0.7988 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.4893 1.9657 -0.2106 + 1.9657 -1.2628 0.7346 + -0.2106 0.7346 -2.2262 + +Total spin-spin coupling tensor J (Hz): + -11.2580 0.7169 -0.4453 + 0.6870 -13.0925 1.3353 + -1.0669 2.9394 -14.2503 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -5.482 8.528 -7.922 iso= -1.625 + J[18,19](PSO) 4.152 -5.771 7.404 iso= 1.929 + J[18,19](FC) -13.594 -13.594 -13.594 iso= -13.594 + J[18,19](SD) -0.273 0.660 0.884 iso= 0.423 + J[18,19](SD/FC) 4.177 -1.306 -2.871 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -11.019 -11.482 -16.099 iso= -12.867 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 3.808 10.104 0.017 0.127 0.000 + 9 H 3.808 0.000 17.668 -0.428 0.051 0.000 + 10 H 10.104 17.668 0.000 10.714 -0.129 0.091 + 11 H 0.017 -0.428 10.714 0.000 2.109 -2.871 + 12 H 0.127 0.051 -0.129 2.109 0.000 10.395 + 13 H 0.000 0.000 0.091 -2.871 10.395 0.000 + 14 H 0.000 0.000 -0.113 5.883 -3.300 2.170 + 15 H 0.000 0.000 0.000 3.344 -1.686 5.987 + 16 H 0.000 0.000 0.010 -0.573 0.000 1.141 + 17 H 0.000 0.000 0.173 -0.325 0.065 -0.577 + 18 H 0.167 0.131 -0.223 5.898 1.493 0.000 + 19 H -0.016 -0.014 -0.201 10.982 -0.520 0.076 + 14 H 15 H 16 H 17 H 18 H 19 H + 8 H 0.000 0.000 0.000 0.000 0.167 -0.016 + 9 H 0.000 0.000 0.000 0.000 0.131 -0.014 + 10 H -0.113 0.000 0.010 0.173 -0.223 -0.201 + 11 H 5.883 3.344 -0.573 -0.325 5.898 10.982 + 12 H -3.300 -1.686 0.000 0.065 1.493 -0.520 + 13 H 2.170 5.987 1.141 -0.577 0.000 0.076 + 14 H 0.000 -18.628 6.171 12.274 -0.551 -0.338 + 15 H -18.628 0.000 1.366 5.525 1.646 -0.129 + 16 H 6.171 1.366 0.000 -12.650 3.978 3.090 + 17 H 12.274 5.525 -12.650 0.000 2.854 14.693 + 18 H -0.551 1.646 3.978 2.854 0.000 -12.867 + 19 H -0.338 -0.129 3.090 14.693 -12.867 0.000 + +NMR spin-spin coupling calculation done in 4.0 sec + +Maximum memory used throughout the entire PROP-calculation: 158.7 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 ... 170.183 sec (= 2.836 min) +Startup calculation ... 5.213 sec (= 0.087 min) 3.1 % +SCF iterations ... 65.502 sec (= 1.092 min) 38.5 % +Property integrals ... 5.932 sec (= 0.099 min) 3.5 % +SCF Response ... 88.509 sec (= 1.475 min) 52.0 % +Property calculations ... 5.027 sec (= 0.084 min) 3.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 50 seconds 962 msec