***************** * 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 13:59:28 2026 * Host name: algochem-pc1 * Process ID: 64307 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.155003 2.068591 -0.281367 C -2.012333 0.911034 0.386484 C -1.177386 -0.268817 -0.064114 C -2.103017 -1.418550 -0.411195 C -2.133723 -2.636506 0.157432 C -0.101109 -0.624046 0.978718 C 0.865128 0.519193 1.319153 C 1.660710 1.098040 0.129692 C 2.460931 0.079158 -0.632783 C 3.803567 0.014834 -0.666671 H -2.788804 2.883156 0.102854 H -1.643322 2.244539 -1.243186 H -2.546794 0.766291 1.344438 H -0.676146 0.030024 -1.014058 H -2.830249 -1.186226 -1.210349 H -1.442404 -2.931075 0.962482 H -2.860147 -3.395516 -0.172009 H 0.467088 -1.507621 0.616702 H -0.605325 -0.951193 1.914297 H 0.299118 1.349646 1.793236 H 1.585359 0.154360 2.082421 H 2.338352 1.893149 0.506431 H 0.951483 1.602837 -0.564694 H 1.885208 -0.677758 -1.197886 H 4.426540 0.746034 -0.123234 H 4.332283 -0.763579 -1.239001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158 3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046 4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503 5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509 6 C 6.0000 0 12.011 1.634855 0.981133 2.492838 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366 11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281 12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292 14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398 18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497 19 H 1.0000 0 1.008 0.565251 2.550461 3.388725 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 21 H 1.0000 0 1.008 4.418845 3.577533 0.957016 22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117 23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676 24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879 25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343993264622 0.00000000 0.00000000 C 2 1 0 1.514009059621 125.57991926 0.00000000 C 3 2 1 1.516292827923 108.80621028 248.11617685 C 4 3 2 1.344505984182 127.15809741 240.38986469 C 3 2 1 1.540148825080 111.32174810 121.66602437 C 6 3 2 1.535091313413 114.72383122 302.23394230 C 7 6 3 1.543642458166 115.64458999 301.60060687 C 8 7 6 1.503277188143 114.26940661 304.04349302 C 9 8 7 1.344603064854 125.22198858 247.99318110 H 1 2 3 1.101292705718 121.65274370 179.38170439 H 1 2 3 1.103571897624 121.41186514 359.56606894 H 2 1 3 1.106469594108 119.44646093 180.90963371 H 3 2 1 1.114872676146 107.01638742 2.73022658 H 4 3 2 1.105209454590 114.06705385 59.17068139 H 5 4 3 1.101271246343 122.48882683 359.11877214 H 5 4 3 1.101053759068 120.86322421 179.45394653 H 6 3 2 1.111129243468 108.67245075 178.61014519 H 6 3 2 1.112010341456 108.70304583 63.92872696 H 7 6 3 1.111203939967 109.30390087 63.85789808 H 7 6 3 1.111041786376 108.41098489 179.45747812 H 8 7 6 1.110553589957 108.75730496 181.47432687 H 8 7 6 1.113550567210 108.79812830 66.44604975 H 9 8 7 1.106218877254 116.47586748 67.33645566 H 10 9 8 1.103663251041 121.30070639 359.17865718 H 10 9 8 1.101375974009 121.75280198 179.45844345 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539779195971 0.00000000 0.00000000 C 2 1 0 2.861062486959 125.57991926 0.00000000 C 3 2 1 2.865378183604 108.80621028 248.11617685 C 4 3 2 2.540748095522 127.15809741 240.38986469 C 3 2 1 2.910459484881 111.32174810 121.66602437 C 6 3 2 2.900902172911 114.72383122 302.23394230 C 7 6 3 2.917061494627 115.64458999 301.60060687 C 8 7 6 2.840782188961 114.26940661 304.04349302 C 9 8 7 2.540931551406 125.22198858 247.99318110 H 1 2 3 2.081141607092 121.65274370 179.38170439 H 1 2 3 2.085448655602 121.41186514 359.56606894 H 2 1 3 2.090924508376 119.44646093 180.90963371 H 3 2 1 2.106804032108 107.01638742 2.73022658 H 4 3 2 2.088543189796 114.06705385 59.17068139 H 5 4 3 2.081101054751 122.48882683 359.11877214 H 5 4 3 2.080690063362 120.86322421 179.45394653 H 6 3 2 2.099729969546 108.67245075 178.61014519 H 6 3 2 2.101395003441 108.70304583 63.92872696 H 7 6 3 2.099871125472 109.30390087 63.85789808 H 7 6 3 2.099564699594 108.41098489 179.45747812 H 8 7 6 2.098642142061 108.75730496 181.47432687 H 8 7 6 2.104305608300 108.79812830 66.44604975 H 9 8 7 2.090450722185 116.47586748 67.33645566 H 10 9 8 2.085621288540 121.30070639 359.17865718 H 10 9 8 2.081298961358 121.75280198 179.45844345 --------------------- 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 1248 Number of shells ... 376 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 ... 5452 # of shells in Aux-J ... 1292 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5452 # of shells in Aux-JK ... 1292 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5452 # of shells in Aux-C ... 1292 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376 => 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 ... 70876 Shell pairs after pre-screening ... 53929 Total number of primitive shell pairs ... 176204 Primitive shell pairs kept ... 96366 la=0 lb=0: 5805 shell pairs la=1 lb=0: 13436 shell pairs la=1 lb=1: 7436 shell pairs la=2 lb=0: 6724 shell pairs la=2 lb=1: 7323 shell pairs la=2 lb=2: 1874 shell pairs la=3 lb=0: 3207 shell pairs la=3 lb=1: 3354 shell pairs la=3 lb=2: 1687 shell pairs la=3 lb=3: 394 shell pairs la=4 lb=0: 923 shell pairs la=4 lb=1: 997 shell pairs la=4 lb=2: 502 shell pairs la=4 lb=3: 228 shell pairs la=4 lb=4: 39 shell pairs Checking whether 4 symmetric matrices of dimension 1248 fit in memory :Max Core in MB = 4096.00 MB in use = 75.08 MB left = 4020.92 MB needed = 23.78 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.550e-06 Time for diagonalization ... 0.195 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.127 sec Total time needed ... 0.334 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 ... 116395 Total number of batches ... 1833 Average number of points per batch ... 63 Average number of grid points per atom ... 4477 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 136.8 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 .... 5452 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 1248 Nuclear Repulsion ENuc .... 503.1447760284 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 ( 0.4 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.5 sec) promolecular density results # of electrons = 76.001762973 EX = -55.734100391 EC = -2.452461157 EX+EC = -58.186561548 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.4 sec Maximum memory used throughout the entire GUESS-calculation: 131.1 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 -390.5696835323757909 0.00e+00 1.04e-03 2.10e-02 1.56e-01 0.700 8.5 2 -390.7090055532850670 -1.39e-01 7.53e-04 1.51e-02 7.91e-02 0.700 9.6 ***Turning on AO-DIIS*** 3 -390.7622518110429723 -5.32e-02 4.18e-04 1.02e-02 2.69e-02 0.700 9.6 4 -390.7924957827841013 -3.02e-02 9.44e-04 2.86e-02 1.46e-02 0.000 7.7 5 -390.8593145448188011 -6.68e-02 1.06e-04 2.29e-03 6.08e-03 0.000 8.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.8598448664128568 -5.30e-04 4.85e-05 1.03e-03 1.19e-03 7.8 *** Restarting incremental Fock matrix formation *** 7 -390.8598829083016994 -3.80e-05 6.13e-05 1.01e-03 4.74e-04 11.6 8 -390.8598656241275080 1.73e-05 1.57e-05 3.80e-04 1.30e-03 6.8 9 -390.8598902725989888 -2.46e-05 1.14e-05 2.50e-04 9.52e-05 6.6 10 -390.8598898545671432 4.18e-07 3.62e-06 1.14e-04 1.02e-04 6.5 11 -390.8598907533285569 -8.99e-07 2.72e-06 6.66e-05 3.65e-05 6.0 12 -390.8598907967731861 -4.34e-08 1.36e-06 3.48e-05 7.12e-05 7.9 13 -390.8598907959677149 8.05e-10 1.65e-06 6.88e-05 2.71e-06 7.6 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.85989070748502 Eh -10635.83834 eV Components: Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV Electronic Energy : -894.00466673588460 Eh -24327.10375 eV One Electron Energy: -1522.23628492676949 Eh -41422.15517 eV Two Electron Energy: 628.23161819088489 Eh 17095.05143 eV Virial components: Potential Energy : -779.42343767805733 Eh -21209.18999 eV Kinetic Energy : 388.56354697057230 Eh 10573.35165 eV Virial Ratio : 2.00590982801865 DFT components: N(Alpha) : 37.999953173769 electrons N(Beta) : 37.999953173769 electrons N(Total) : 75.999906347538 electrons E(X) : -57.777223884311 Eh E(C) : -2.451592203737 Eh E(XC) : -60.228816088047 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.0547e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.8771e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6533e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1934e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7051e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.7466e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.007021 -272.3049 1 2.0000 -9.998969 -272.0858 2 2.0000 -9.997252 -272.0391 3 2.0000 -9.993189 -271.9285 4 2.0000 -9.992954 -271.9221 5 2.0000 -9.992288 -271.9040 6 2.0000 -9.990773 -271.8627 7 2.0000 -9.990000 -271.8417 8 2.0000 -9.987061 -271.7618 9 2.0000 -9.983998 -271.6784 10 2.0000 -0.774417 -21.0730 11 2.0000 -0.739773 -20.1302 12 2.0000 -0.700015 -19.0484 13 2.0000 -0.692617 -18.8471 14 2.0000 -0.643853 -17.5201 15 2.0000 -0.604264 -16.4428 16 2.0000 -0.549423 -14.9506 17 2.0000 -0.525312 -14.2945 18 2.0000 -0.502694 -13.6790 19 2.0000 -0.486597 -13.2410 20 2.0000 -0.437562 -11.9067 21 2.0000 -0.428388 -11.6570 22 2.0000 -0.420809 -11.4508 23 2.0000 -0.402510 -10.9529 24 2.0000 -0.392898 -10.6913 25 2.0000 -0.387806 -10.5527 26 2.0000 -0.373541 -10.1646 27 2.0000 -0.351100 -9.5539 28 2.0000 -0.337100 -9.1730 29 2.0000 -0.334915 -9.1135 30 2.0000 -0.317398 -8.6368 31 2.0000 -0.309170 -8.4129 32 2.0000 -0.298294 -8.1170 33 2.0000 -0.289419 -7.8755 34 2.0000 -0.284054 -7.7295 35 2.0000 -0.243111 -6.6154 36 2.0000 -0.231191 -6.2910 37 2.0000 -0.226393 -6.1605 38 0.0000 -0.042383 -1.1533 39 0.0000 -0.025337 -0.6894 40 0.0000 -0.009594 -0.2611 41 0.0000 0.000206 0.0056 42 0.0000 0.002251 0.0613 43 0.0000 0.007447 0.2026 44 0.0000 0.010941 0.2977 45 0.0000 0.024228 0.6593 46 0.0000 0.027993 0.7617 47 0.0000 0.035003 0.9525 48 0.0000 0.040042 1.0896 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.231846 1 C : -0.143276 2 C : -0.133145 3 C : -0.109904 4 C : -0.257130 5 C : -0.160963 6 C : -0.172056 7 C : -0.228059 8 C : -0.108125 9 C : -0.253677 10 H : 0.115288 11 H : 0.103093 12 H : 0.127516 13 H : 0.082503 14 H : 0.121117 15 H : 0.099124 16 H : 0.123412 17 H : 0.119401 18 H : 0.141874 19 H : 0.123835 20 H : 0.115411 21 H : 0.104794 22 H : 0.104985 23 H : 0.107283 24 H : 0.098946 25 H : 0.109598 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.252298 s : 3.252298 pz : 0.985148 p : 2.916617 px : 0.990580 py : 0.940890 dz2 : 0.012624 d : 0.056885 dxz : 0.008955 dyz : 0.011316 dx2y2 : 0.007686 dxy : 0.016304 f0 : 0.000391 f : 0.005579 f+1 : 0.000517 f-1 : 0.001212 f+2 : 0.000802 f-2 : 0.000973 f+3 : 0.000985 f-3 : 0.000698 g0 : 0.000032 g : 0.000467 g+1 : 0.000039 g-1 : 0.000070 g+2 : 0.000066 g-2 : 0.000020 g+3 : 0.000086 g-3 : 0.000067 g+4 : 0.000052 g-4 : 0.000035 1 C s : 3.218416 s : 3.218416 pz : 0.990135 p : 2.833472 px : 0.960008 py : 0.883329 dz2 : 0.015247 d : 0.082380 dxz : 0.016487 dyz : 0.013161 dx2y2 : 0.020448 dxy : 0.017037 f0 : 0.000632 f : 0.008433 f+1 : 0.000820 f-1 : 0.001735 f+2 : 0.001168 f-2 : 0.001343 f+3 : 0.001190 f-3 : 0.001545 g0 : 0.000046 g : 0.000575 g+1 : 0.000043 g-1 : 0.000072 g+2 : 0.000078 g-2 : 0.000039 g+3 : 0.000093 g-3 : 0.000082 g+4 : 0.000065 g-4 : 0.000055 2 C s : 3.479063 s : 3.479063 pz : 0.918657 p : 2.529422 px : 0.802479 py : 0.808286 dz2 : 0.024136 d : 0.115591 dxz : 0.020960 dyz : 0.022916 dx2y2 : 0.023314 dxy : 0.024263 f0 : 0.001029 f : 0.008548 f+1 : 0.001120 f-1 : 0.000920 f+2 : 0.000944 f-2 : 0.001524 f+3 : 0.001166 f-3 : 0.001844 g0 : 0.000036 g : 0.000521 g+1 : 0.000074 g-1 : 0.000031 g+2 : 0.000030 g-2 : 0.000091 g+3 : 0.000077 g-3 : 0.000052 g+4 : 0.000068 g-4 : 0.000063 3 C s : 3.237926 s : 3.237926 pz : 0.960474 p : 2.790082 px : 0.968594 py : 0.861014 dz2 : 0.008730 d : 0.073071 dxz : 0.017416 dyz : 0.017219 dx2y2 : 0.018032 dxy : 0.011673 f0 : 0.000771 f : 0.008251 f+1 : 0.000453 f-1 : 0.001419 f+2 : 0.001219 f-2 : 0.001339 f+3 : 0.001381 f-3 : 0.001670 g0 : 0.000046 g : 0.000573 g+1 : 0.000018 g-1 : 0.000062 g+2 : 0.000088 g-2 : 0.000026 g+3 : 0.000084 g-3 : 0.000089 g+4 : 0.000082 g-4 : 0.000078 4 C s : 3.248052 s : 3.248052 pz : 0.992607 p : 2.946422 px : 1.007302 py : 0.946513 dz2 : 0.008265 d : 0.056624 dxz : 0.009023 dyz : 0.012102 dx2y2 : 0.008328 dxy : 0.018906 f0 : 0.000500 f : 0.005562 f+1 : 0.000269 f-1 : 0.001202 f+2 : 0.000938 f-2 : 0.000813 f+3 : 0.001011 f-3 : 0.000829 g0 : 0.000033 g : 0.000470 g+1 : 0.000016 g-1 : 0.000057 g+2 : 0.000076 g-2 : 0.000015 g+3 : 0.000065 g-3 : 0.000083 g+4 : 0.000073 g-4 : 0.000052 5 C s : 3.212816 s : 3.212816 pz : 0.965738 p : 2.834300 px : 0.914843 py : 0.953719 dz2 : 0.018615 d : 0.106284 dxz : 0.023565 dyz : 0.018385 dx2y2 : 0.022701 dxy : 0.023018 f0 : 0.000898 f : 0.007120 f+1 : 0.001050 f-1 : 0.000733 f+2 : 0.001029 f-2 : 0.001283 f+3 : 0.000978 f-3 : 0.001149 g0 : 0.000026 g : 0.000443 g+1 : 0.000073 g-1 : 0.000026 g+2 : 0.000028 g-2 : 0.000081 g+3 : 0.000065 g-3 : 0.000047 g+4 : 0.000044 g-4 : 0.000054 6 C s : 3.268170 s : 3.268170 pz : 0.938349 p : 2.793281 px : 0.922642 py : 0.932289 dz2 : 0.012578 d : 0.103248 dxz : 0.030218 dyz : 0.019688 dx2y2 : 0.015985 dxy : 0.024779 f0 : 0.001138 f : 0.006919 f+1 : 0.000788 f-1 : 0.000904 f+2 : 0.000984 f-2 : 0.001099 f+3 : 0.000906 f-3 : 0.001100 g0 : 0.000032 g : 0.000438 g+1 : 0.000051 g-1 : 0.000030 g+2 : 0.000032 g-2 : 0.000085 g+3 : 0.000069 g-3 : 0.000059 g+4 : 0.000038 g-4 : 0.000042 7 C s : 3.289017 s : 3.289017 pz : 0.909970 p : 2.834924 px : 0.961246 py : 0.963709 dz2 : 0.016400 d : 0.096892 dxz : 0.028061 dyz : 0.014933 dx2y2 : 0.010494 dxy : 0.027004 f0 : 0.001085 f : 0.006774 f+1 : 0.000988 f-1 : 0.000980 f+2 : 0.001203 f-2 : 0.000917 f+3 : 0.000739 f-3 : 0.000863 g0 : 0.000032 g : 0.000451 g+1 : 0.000042 g-1 : 0.000036 g+2 : 0.000025 g-2 : 0.000100 g+3 : 0.000084 g-3 : 0.000084 g+4 : 0.000026 g-4 : 0.000022 8 C s : 3.212908 s : 3.212908 pz : 0.944622 p : 2.807580 px : 0.888860 py : 0.974098 dz2 : 0.009089 d : 0.079096 dxz : 0.024175 dyz : 0.005276 dx2y2 : 0.015443 dxy : 0.025113 f0 : 0.000925 f : 0.007968 f+1 : 0.000932 f-1 : 0.000678 f+2 : 0.001605 f-2 : 0.000480 f+3 : 0.001309 f-3 : 0.002038 g0 : 0.000037 g : 0.000573 g+1 : 0.000068 g-1 : 0.000014 g+2 : 0.000044 g-2 : 0.000048 g+3 : 0.000113 g-3 : 0.000029 g+4 : 0.000108 g-4 : 0.000111 9 C s : 3.251146 s : 3.251146 pz : 1.002320 p : 2.933618 px : 0.924412 py : 1.006886 dz2 : 0.002380 d : 0.062834 dxz : 0.018624 dyz : 0.007807 dx2y2 : 0.008926 dxy : 0.025098 f0 : 0.000977 f : 0.005607 f+1 : 0.000595 f-1 : 0.000190 f+2 : 0.001123 f-2 : 0.000391 f+3 : 0.000950 f-3 : 0.001381 g0 : 0.000028 g : 0.000471 g+1 : 0.000062 g-1 : 0.000007 g+2 : 0.000039 g-2 : 0.000025 g+3 : 0.000101 g-3 : 0.000010 g+4 : 0.000100 g-4 : 0.000098 10 H s : 0.837616 s : 0.837616 pz : 0.012616 p : 0.042644 px : 0.015965 py : 0.014063 dz2 : 0.000527 d : 0.004366 dxz : 0.000640 dyz : 0.000877 dx2y2 : 0.001208 dxy : 0.001115 f0 : 0.000015 f : 0.000085 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000029 f+3 : 0.000031 f-3 : 0.000007 11 H s : 0.847569 s : 0.847569 pz : 0.015754 p : 0.044739 px : 0.017063 py : 0.011922 dz2 : 0.001355 d : 0.004513 dxz : 0.001284 dyz : 0.001167 dx2y2 : 0.000325 dxy : 0.000383 f0 : 0.000011 f : 0.000086 f+1 : 0.000055 f-1 : 0.000006 f+2 : 0.000009 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.828623 s : 0.828623 pz : 0.015095 p : 0.039073 px : 0.014813 py : 0.009165 dz2 : 0.001301 d : 0.004711 dxz : 0.001391 dyz : 0.001175 dx2y2 : 0.000373 dxy : 0.000470 f0 : 0.000008 f : 0.000078 f+1 : 0.000056 f-1 : 0.000001 f+2 : 0.000010 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.854969 s : 0.854969 pz : 0.019606 p : 0.055297 px : 0.017990 py : 0.017701 dz2 : 0.002116 d : 0.007146 dxz : 0.001983 dyz : 0.001438 dx2y2 : 0.000554 dxy : 0.001054 f0 : 0.000006 f : 0.000085 f+1 : 0.000044 f-1 : 0.000015 f+2 : 0.000002 f-2 : 0.000015 f+3 : 0.000001 f-3 : 0.000002 14 H s : 0.832425 s : 0.832425 pz : 0.015314 p : 0.041412 px : 0.015726 py : 0.010372 dz2 : 0.001108 d : 0.004966 dxz : 0.001472 dyz : 0.000873 dx2y2 : 0.000776 dxy : 0.000736 f0 : 0.000002 f : 0.000081 f+1 : 0.000037 f-1 : 0.000003 f+2 : 0.000025 f-2 : 0.000010 f+3 : 0.000001 f-3 : 0.000003 15 H s : 0.849427 s : 0.849427 pz : 0.017185 p : 0.046662 px : 0.017532 py : 0.011946 dz2 : 0.001129 d : 0.004699 dxz : 0.001260 dyz : 0.000926 dx2y2 : 0.000627 dxy : 0.000758 f0 : 0.000002 f : 0.000088 f+1 : 0.000037 f-1 : 0.000007 f+2 : 0.000018 f-2 : 0.000019 f+3 : 0.000000 f-3 : 0.000004 16 H s : 0.829961 s : 0.829961 pz : 0.014303 p : 0.042135 px : 0.014607 py : 0.013225 dz2 : 0.000478 d : 0.004407 dxz : 0.000767 dyz : 0.000777 dx2y2 : 0.001264 dxy : 0.001121 f0 : 0.000013 f : 0.000085 f+1 : 0.000004 f-1 : 0.000004 f+2 : -0.000000 f-2 : 0.000025 f+3 : 0.000022 f-3 : 0.000018 17 H s : 0.832694 s : 0.832694 pz : 0.012996 p : 0.042207 px : 0.014713 py : 0.014499 dz2 : 0.000771 d : 0.005612 dxz : 0.000760 dyz : 0.001054 dx2y2 : 0.001435 dxy : 0.001591 f0 : 0.000014 f : 0.000085 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000023 f+3 : 0.000036 f-3 : 0.000001 18 H s : 0.811625 s : 0.811625 pz : 0.013008 p : 0.040899 px : 0.013437 py : 0.014455 dz2 : 0.001526 d : 0.005518 dxz : 0.001380 dyz : 0.001318 dx2y2 : 0.000415 dxy : 0.000879 f0 : 0.000003 f : 0.000084 f+1 : 0.000040 f-1 : 0.000018 f+2 : 0.000003 f-2 : 0.000018 f+3 : 0.000000 f-3 : 0.000002 19 H s : 0.827852 s : 0.827852 pz : 0.015497 p : 0.042498 px : 0.014280 py : 0.012721 dz2 : 0.000789 d : 0.005728 dxz : 0.001049 dyz : 0.001271 dx2y2 : 0.001392 dxy : 0.001227 f0 : 0.000016 f : 0.000087 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000034 f+3 : 0.000026 f-3 : 0.000002 20 H s : 0.837434 s : 0.837434 pz : 0.015847 p : 0.041415 px : 0.012209 py : 0.013359 dz2 : 0.001513 d : 0.005654 dxz : 0.001349 dyz : 0.000964 dx2y2 : 0.000786 dxy : 0.001041 f0 : 0.000005 f : 0.000086 f+1 : 0.000025 f-1 : 0.000007 f+2 : 0.000014 f-2 : 0.000027 f+3 : 0.000000 f-3 : 0.000008 21 H s : 0.846248 s : 0.846248 pz : 0.014276 p : 0.042853 px : 0.012972 py : 0.015605 dz2 : 0.000730 d : 0.006018 dxz : 0.001008 dyz : 0.001280 dx2y2 : 0.001568 dxy : 0.001432 f0 : 0.000014 f : 0.000087 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000003 f-2 : 0.000028 f+3 : 0.000027 f-3 : 0.000010 22 H s : 0.845989 s : 0.845989 pz : 0.013156 p : 0.043346 px : 0.016069 py : 0.014121 dz2 : 0.001288 d : 0.005593 dxz : 0.001109 dyz : 0.001077 dx2y2 : 0.000868 dxy : 0.001251 f0 : 0.000009 f : 0.000086 f+1 : 0.000011 f-1 : 0.000007 f+2 : 0.000005 f-2 : 0.000042 f+3 : 0.000002 f-3 : 0.000011 23 H s : 0.844613 s : 0.844613 pz : 0.014597 p : 0.043097 px : 0.011593 py : 0.016907 dz2 : 0.000709 d : 0.004926 dxz : 0.000780 dyz : 0.001245 dx2y2 : 0.001198 dxy : 0.000994 f0 : 0.000016 f : 0.000080 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000043 f+3 : 0.000019 f-3 : -0.000001 24 H s : 0.851616 s : 0.851616 pz : 0.016780 p : 0.044892 px : 0.012394 py : 0.015717 dz2 : 0.000720 d : 0.004462 dxz : 0.000771 dyz : 0.000908 dx2y2 : 0.001081 dxy : 0.000982 f0 : 0.000017 f : 0.000085 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000000 f-2 : 0.000044 f+3 : 0.000017 f-3 : 0.000005 25 H s : 0.841920 s : 0.841920 pz : 0.016792 p : 0.044013 px : 0.011841 py : 0.015380 dz2 : 0.000760 d : 0.004384 dxz : 0.000673 dyz : 0.001025 dx2y2 : 0.000997 dxy : 0.000929 f0 : 0.000016 f : 0.000085 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000041 f+3 : 0.000020 f-3 : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.231724 1 C : 0.073490 2 C : -0.084708 3 C : 0.081497 4 C : 0.226827 5 C : 0.101989 6 C : 0.116042 7 C : 0.085573 8 C : 0.059872 9 C : 0.222600 10 H : -0.097055 11 H : -0.094554 12 H : -0.063735 13 H : -0.040176 14 H : -0.068419 15 H : -0.097975 16 H : -0.096295 17 H : -0.045932 18 H : -0.042740 19 H : -0.049998 20 H : -0.048104 21 H : -0.046802 22 H : -0.051902 23 H : -0.075560 24 H : -0.096550 25 H : -0.099108 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.570613 s : 2.570613 pz : 0.942209 p : 2.792431 px : 0.862447 py : 0.987776 dz2 : 0.086931 d : 0.365276 dxz : 0.044177 dyz : 0.096281 dx2y2 : 0.051973 dxy : 0.085915 f0 : 0.003235 f : 0.037589 f+1 : 0.003625 f-1 : 0.009348 f+2 : 0.005966 f-2 : 0.005305 f+3 : 0.006781 f-3 : 0.003328 g0 : 0.000110 g : 0.002367 g+1 : 0.000318 g-1 : 0.000309 g+2 : 0.000411 g-2 : 0.000060 g+3 : 0.000394 g-3 : 0.000198 g+4 : 0.000340 g-4 : 0.000228 1 C s : 2.558382 s : 2.558382 pz : 0.936247 p : 2.745074 px : 0.832335 py : 0.976492 dz2 : 0.112594 d : 0.567129 dxz : 0.082605 dyz : 0.125918 dx2y2 : 0.119319 dxy : 0.126693 f0 : 0.003893 f : 0.053077 f+1 : 0.005408 f-1 : 0.012607 f+2 : 0.007479 f-2 : 0.007476 f+3 : 0.008419 f-3 : 0.007796 g0 : 0.000192 g : 0.002848 g+1 : 0.000314 g-1 : 0.000279 g+2 : 0.000455 g-2 : 0.000186 g+3 : 0.000387 g-3 : 0.000268 g+4 : 0.000430 g-4 : 0.000336 2 C s : 2.496012 s : 2.496012 pz : 0.931218 p : 2.781957 px : 0.924988 py : 0.925750 dz2 : 0.134548 d : 0.730585 dxz : 0.160243 dyz : 0.122772 dx2y2 : 0.132050 dxy : 0.180972 f0 : 0.008814 f : 0.073801 f+1 : 0.010948 f-1 : 0.009449 f+2 : 0.008433 f-2 : 0.011802 f+3 : 0.010670 f-3 : 0.013686 g0 : 0.000182 g : 0.002354 g+1 : 0.000323 g-1 : 0.000198 g+2 : 0.000152 g-2 : 0.000328 g+3 : 0.000296 g-3 : 0.000248 g+4 : 0.000287 g-4 : 0.000339 3 C s : 2.561606 s : 2.561606 pz : 0.887259 p : 2.744229 px : 0.867484 py : 0.989486 dz2 : 0.069783 d : 0.558013 dxz : 0.086378 dyz : 0.124725 dx2y2 : 0.132341 dxy : 0.144786 f0 : 0.004109 f : 0.051799 f+1 : 0.003658 f-1 : 0.009511 f+2 : 0.007292 f-2 : 0.007935 f+3 : 0.010392 f-3 : 0.008903 g0 : 0.000324 g : 0.002857 g+1 : 0.000170 g-1 : 0.000294 g+2 : 0.000412 g-2 : 0.000134 g+3 : 0.000391 g-3 : 0.000344 g+4 : 0.000388 g-4 : 0.000400 4 C s : 2.568644 s : 2.568644 pz : 0.900549 p : 2.796703 px : 0.899324 py : 0.996831 dz2 : 0.052258 d : 0.367749 dxz : 0.047987 dyz : 0.090919 dx2y2 : 0.063255 dxy : 0.113331 f0 : 0.002778 f : 0.037704 f+1 : 0.002625 f-1 : 0.007628 f+2 : 0.005914 f-2 : 0.005566 f+3 : 0.008011 f-3 : 0.005182 g0 : 0.000246 g : 0.002373 g+1 : 0.000163 g-1 : 0.000282 g+2 : 0.000375 g-2 : 0.000084 g+3 : 0.000325 g-3 : 0.000340 g+4 : 0.000344 g-4 : 0.000214 5 C s : 2.485424 s : 2.485424 pz : 0.923285 p : 2.765380 px : 0.915903 py : 0.926192 dz2 : 0.105938 d : 0.586201 dxz : 0.139054 dyz : 0.094947 dx2y2 : 0.097135 dxy : 0.149126 f0 : 0.007505 f : 0.059226 f+1 : 0.009446 f-1 : 0.006911 f+2 : 0.007664 f-2 : 0.009508 f+3 : 0.009672 f-3 : 0.008521 g0 : 0.000093 g : 0.001780 g+1 : 0.000286 g-1 : 0.000194 g+2 : 0.000124 g-2 : 0.000217 g+3 : 0.000261 g-3 : 0.000183 g+4 : 0.000165 g-4 : 0.000258 6 C s : 2.492677 s : 2.492677 pz : 0.908826 p : 2.749661 px : 0.924283 py : 0.916552 dz2 : 0.082631 d : 0.581518 dxz : 0.148700 dyz : 0.122875 dx2y2 : 0.083892 dxy : 0.143420 f0 : 0.009088 f : 0.058363 f+1 : 0.007519 f-1 : 0.006808 f+2 : 0.008057 f-2 : 0.010487 f+3 : 0.008025 f-3 : 0.008378 g0 : 0.000176 g : 0.001739 g+1 : 0.000162 g-1 : 0.000201 g+2 : 0.000209 g-2 : 0.000203 g+3 : 0.000239 g-3 : 0.000177 g+4 : 0.000153 g-4 : 0.000218 7 C s : 2.493431 s : 2.493431 pz : 0.914215 p : 2.776812 px : 0.936254 py : 0.926343 dz2 : 0.094498 d : 0.582349 dxz : 0.146059 dyz : 0.132790 dx2y2 : 0.063098 dxy : 0.145904 f0 : 0.009106 f : 0.060029 f+1 : 0.007798 f-1 : 0.008114 f+2 : 0.008847 f-2 : 0.010297 f+3 : 0.008032 f-3 : 0.007834 g0 : 0.000189 g : 0.001806 g+1 : 0.000198 g-1 : 0.000194 g+2 : 0.000186 g-2 : 0.000240 g+3 : 0.000205 g-3 : 0.000278 g+4 : 0.000187 g-4 : 0.000130 8 C s : 2.563552 s : 2.563552 pz : 0.836334 p : 2.756862 px : 1.037969 py : 0.882559 dz2 : 0.054946 d : 0.564073 dxz : 0.139881 dyz : 0.062817 dx2y2 : 0.125033 dxy : 0.181395 f0 : 0.005629 f : 0.052804 f+1 : 0.005786 f-1 : 0.003981 f+2 : 0.009012 f-2 : 0.005727 f+3 : 0.008423 f-3 : 0.014247 g0 : 0.000295 g : 0.002838 g+1 : 0.000374 g-1 : 0.000114 g+2 : 0.000148 g-2 : 0.000391 g+3 : 0.000514 g-3 : 0.000179 g+4 : 0.000392 g-4 : 0.000432 9 C s : 2.574312 s : 2.574312 pz : 0.858674 p : 2.795740 px : 1.022450 py : 0.914617 dz2 : 0.021266 d : 0.367452 dxz : 0.098760 dyz : 0.028460 dx2y2 : 0.076352 dxy : 0.142614 f0 : 0.005331 f : 0.037531 f+1 : 0.003422 f-1 : 0.000968 f+2 : 0.005588 f-2 : 0.004653 f+3 : 0.007325 f-3 : 0.010244 g0 : 0.000234 g : 0.002365 g+1 : 0.000383 g-1 : 0.000076 g+2 : 0.000123 g-2 : 0.000276 g+3 : 0.000511 g-3 : 0.000035 g+4 : 0.000339 g-4 : 0.000389 10 H s : 0.792334 s : 0.792334 pz : 0.068115 p : 0.241487 px : 0.085074 py : 0.088298 dz2 : 0.008847 d : 0.061605 dxz : 0.008578 dyz : 0.012013 dx2y2 : 0.017351 dxy : 0.014815 f0 : 0.000125 f : 0.001628 f+1 : 0.000151 f-1 : 0.000235 f+2 : 0.000147 f-2 : 0.000291 f+3 : 0.000288 f-3 : 0.000391 11 H s : 0.787178 s : 0.787178 pz : 0.108641 p : 0.243732 px : 0.078158 py : 0.056932 dz2 : 0.019300 d : 0.062024 dxz : 0.016389 dyz : 0.016573 dx2y2 : 0.004379 dxy : 0.005384 f0 : 0.000445 f : 0.001620 f+1 : 0.000348 f-1 : 0.000288 f+2 : 0.000216 f-2 : 0.000260 f+3 : 0.000028 f-3 : 0.000034 12 H s : 0.767447 s : 0.767447 pz : 0.107264 p : 0.231334 px : 0.072158 py : 0.051911 dz2 : 0.019166 d : 0.063287 dxz : 0.017749 dyz : 0.016112 dx2y2 : 0.004687 dxy : 0.005573 f0 : 0.000429 f : 0.001667 f+1 : 0.000384 f-1 : 0.000279 f+2 : 0.000240 f-2 : 0.000268 f+3 : 0.000031 f-3 : 0.000036 13 H s : 0.730383 s : 0.730383 pz : 0.103317 p : 0.239686 px : 0.071068 py : 0.065300 dz2 : 0.020973 d : 0.068358 dxz : 0.018311 dyz : 0.016219 dx2y2 : 0.004939 dxy : 0.007916 f0 : 0.000438 f : 0.001749 f+1 : 0.000385 f-1 : 0.000291 f+2 : 0.000248 f-2 : 0.000298 f+3 : 0.000045 f-3 : 0.000045 14 H s : 0.770286 s : 0.770286 pz : 0.091907 p : 0.232973 px : 0.086759 py : 0.054307 dz2 : 0.015795 d : 0.063484 dxz : 0.016442 dyz : 0.011841 dx2y2 : 0.009315 dxy : 0.010091 f0 : 0.000258 f : 0.001675 f+1 : 0.000378 f-1 : 0.000136 f+2 : 0.000336 f-2 : 0.000336 f+3 : 0.000117 f-3 : 0.000114 15 H s : 0.782511 s : 0.782511 pz : 0.097321 p : 0.251531 px : 0.091400 py : 0.062809 dz2 : 0.016291 d : 0.062303 dxz : 0.014758 dyz : 0.012591 dx2y2 : 0.008738 dxy : 0.009925 f0 : 0.000269 f : 0.001630 f+1 : 0.000342 f-1 : 0.000166 f+2 : 0.000308 f-2 : 0.000331 f+3 : 0.000110 f-3 : 0.000106 16 H s : 0.790657 s : 0.790657 pz : 0.068472 p : 0.242148 px : 0.090547 py : 0.083129 dz2 : 0.007570 d : 0.061855 dxz : 0.010147 dyz : 0.010509 dx2y2 : 0.018495 dxy : 0.015132 f0 : 0.000141 f : 0.001636 f+1 : 0.000158 f-1 : 0.000177 f+2 : 0.000121 f-2 : 0.000310 f+3 : 0.000349 f-3 : 0.000379 17 H s : 0.740662 s : 0.740662 pz : 0.067851 p : 0.237411 px : 0.073179 py : 0.096381 dz2 : 0.009030 d : 0.066159 dxz : 0.008890 dyz : 0.013473 dx2y2 : 0.018244 dxy : 0.016523 f0 : 0.000126 f : 0.001700 f+1 : 0.000140 f-1 : 0.000253 f+2 : 0.000166 f-2 : 0.000289 f+3 : 0.000297 f-3 : 0.000428 18 H s : 0.741000 s : 0.741000 pz : 0.099015 p : 0.233951 px : 0.069662 py : 0.065274 dz2 : 0.019783 d : 0.066088 dxz : 0.017005 dyz : 0.016449 dx2y2 : 0.005047 dxy : 0.007804 f0 : 0.000404 f : 0.001700 f+1 : 0.000339 f-1 : 0.000308 f+2 : 0.000243 f-2 : 0.000314 f+3 : 0.000045 f-3 : 0.000047 19 H s : 0.744637 s : 0.744637 pz : 0.070039 p : 0.237827 px : 0.077150 py : 0.090638 dz2 : 0.009952 d : 0.065841 dxz : 0.009987 dyz : 0.014479 dx2y2 : 0.016376 dxy : 0.015046 f0 : 0.000117 f : 0.001693 f+1 : 0.000168 f-1 : 0.000260 f+2 : 0.000246 f-2 : 0.000319 f+3 : 0.000236 f-3 : 0.000347 20 H s : 0.748683 s : 0.748683 pz : 0.084574 p : 0.231960 px : 0.081312 py : 0.066074 dz2 : 0.017416 d : 0.065766 dxz : 0.015501 dyz : 0.011213 dx2y2 : 0.009563 dxy : 0.012073 f0 : 0.000220 f : 0.001696 f+1 : 0.000387 f-1 : 0.000182 f+2 : 0.000329 f-2 : 0.000311 f+3 : 0.000136 f-3 : 0.000131 21 H s : 0.747596 s : 0.747596 pz : 0.065286 p : 0.231606 px : 0.078892 py : 0.087429 dz2 : 0.008099 d : 0.065897 dxz : 0.010910 dyz : 0.012723 dx2y2 : 0.018842 dxy : 0.015323 f0 : 0.000133 f : 0.001703 f+1 : 0.000156 f-1 : 0.000198 f+2 : 0.000210 f-2 : 0.000309 f+3 : 0.000336 f-3 : 0.000360 22 H s : 0.742858 s : 0.742858 pz : 0.081048 p : 0.241708 px : 0.086866 py : 0.073793 dz2 : 0.014668 d : 0.065657 dxz : 0.013888 dyz : 0.012278 dx2y2 : 0.011681 dxy : 0.013143 f0 : 0.000148 f : 0.001680 f+1 : 0.000301 f-1 : 0.000228 f+2 : 0.000330 f-2 : 0.000319 f+3 : 0.000196 f-3 : 0.000158 23 H s : 0.772473 s : 0.772473 pz : 0.076691 p : 0.238157 px : 0.072060 py : 0.089405 dz2 : 0.010607 d : 0.063265 dxz : 0.010331 dyz : 0.013293 dx2y2 : 0.015339 dxy : 0.013695 f0 : 0.000106 f : 0.001665 f+1 : 0.000179 f-1 : 0.000264 f+2 : 0.000298 f-2 : 0.000298 f+3 : 0.000232 f-3 : 0.000288 24 H s : 0.790755 s : 0.790755 pz : 0.079849 p : 0.242345 px : 0.071768 py : 0.090728 dz2 : 0.010641 d : 0.061832 dxz : 0.010500 dyz : 0.011591 dx2y2 : 0.015522 dxy : 0.013579 f0 : 0.000099 f : 0.001617 f+1 : 0.000200 f-1 : 0.000235 f+2 : 0.000265 f-2 : 0.000291 f+3 : 0.000242 f-3 : 0.000285 25 H s : 0.793955 s : 0.793955 pz : 0.081706 p : 0.241975 px : 0.066064 py : 0.094205 dz2 : 0.011144 d : 0.061550 dxz : 0.009652 dyz : 0.012787 dx2y2 : 0.014370 dxy : 0.013597 f0 : 0.000103 f : 0.001627 f+1 : 0.000164 f-1 : 0.000289 f+2 : 0.000279 f-2 : 0.000298 f+3 : 0.000221 f-3 : 0.000274 ***************************** * 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 6.2318 6.0000 -0.2318 3.8492 3.8492 0.0000 1 C 6.1433 6.0000 -0.1433 3.8095 3.8095 0.0000 2 C 6.1331 6.0000 -0.1331 3.6419 3.6419 0.0000 3 C 6.1099 6.0000 -0.1099 3.7379 3.7379 -0.0000 4 C 6.2571 6.0000 -0.2571 3.8899 3.8899 -0.0000 5 C 6.1610 6.0000 -0.1610 3.6418 3.6418 0.0000 6 C 6.1721 6.0000 -0.1721 3.7012 3.7012 -0.0000 7 C 6.2281 6.0000 -0.2281 3.8881 3.8881 -0.0000 8 C 6.1081 6.0000 -0.1081 3.8166 3.8166 0.0000 9 C 6.2537 6.0000 -0.2537 3.8824 3.8824 0.0000 10 H 0.8847 1.0000 0.1153 1.0236 1.0236 0.0000 11 H 0.8969 1.0000 0.1031 1.0333 1.0333 0.0000 12 H 0.8725 1.0000 0.1275 1.0121 1.0121 0.0000 13 H 0.9175 1.0000 0.0825 1.0136 1.0136 -0.0000 14 H 0.8789 1.0000 0.1211 1.0152 1.0152 -0.0000 15 H 0.9009 1.0000 0.0991 1.0313 1.0313 -0.0000 16 H 0.8766 1.0000 0.1234 1.0211 1.0211 -0.0000 17 H 0.8806 1.0000 0.1194 1.0169 1.0169 0.0000 18 H 0.8581 1.0000 0.1419 0.9998 0.9998 -0.0000 19 H 0.8762 1.0000 0.1238 0.9980 0.9980 -0.0000 20 H 0.8846 1.0000 0.1154 1.0205 1.0205 0.0000 21 H 0.8952 1.0000 0.1048 1.0123 1.0123 0.0000 22 H 0.8950 1.0000 0.1050 1.0044 1.0044 0.0000 23 H 0.8927 1.0000 0.1073 1.0108 1.0108 0.0000 24 H 0.9011 1.0000 0.0989 1.0407 1.0407 0.0000 25 H 0.8904 1.0000 0.1096 1.0297 1.0297 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7913 B( 0-C , 10-H ) : 1.0024 B( 0-C , 11-H ) : 1.0063 B( 1-C , 2-C ) : 0.9872 B( 1-C , 12-H ) : 0.9891 B( 2-C , 3-C ) : 0.9258 B( 2-C , 5-C ) : 0.7211 B( 2-C , 13-H ) : 0.9580 B( 3-C , 4-C ) : 1.8076 B( 3-C , 14-H ) : 1.0032 B( 4-C , 15-H ) : 1.0062 B( 4-C , 16-H ) : 0.9979 B( 5-C , 6-C ) : 0.8892 B( 5-C , 17-H ) : 0.9819 B( 5-C , 18-H ) : 0.9829 B( 6-C , 7-C ) : 0.8874 B( 6-C , 19-H ) : 0.9774 B( 6-C , 20-H ) : 0.9818 B( 7-C , 8-C ) : 0.9906 B( 7-C , 21-H ) : 0.9844 B( 7-C , 22-H ) : 0.9573 B( 8-C , 9-C ) : 1.8117 B( 8-C , 23-H ) : 1.0016 B( 9-C , 24-H ) : 1.0099 B( 9-C , 25-H ) : 1.0068 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 51 sec Total time .... 111.416 sec Sum of individual times .... 106.375 sec ( 95.5%) SCF preparation .... 0.741 sec ( 0.7%) Fock matrix formation .... 96.241 sec ( 86.4%) Startup .... 0.216 sec ( 0.2% of F) Split-RI-J .... 58.614 sec ( 60.9% of F) XC integration .... 41.585 sec ( 43.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.477 sec ( 6.0% of XC) Density eval. .... 13.741 sec ( 33.0% of XC) XC-Functional eval. .... 0.179 sec ( 0.4% of XC) XC-Potential eval. .... 19.177 sec ( 46.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.839 sec ( 0.8%) Total Energy calculation .... 0.380 sec ( 0.3%) Population analysis .... 0.328 sec ( 0.3%) Orbital Transformation .... 1.219 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.203 sec ( 3.8%) SOSCF solution .... 2.426 sec ( 2.2%) Finished LeanSCF after 111.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 162.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ( 26 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.1362, -0.0392, 0.1883) 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 ( 0.5 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 37.7 sec) DFT XC-terms ... done ( 53.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 38 NV=1210 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.3 sec) Recalculating density on grid ... done ( 0.8 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 6.2 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (100.0 sec) Property integrals calculated in 100.2 sec Maximum memory used throughout the entire PROPINT-calculation: 352.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.859890707485 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ... -0.136173 -0.039234 0.188270 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 78 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 ... 1248 Dimension of the CPSCF-problem ... 45980 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 = 1.7567e-01 ( 1.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.0621e-03 ( 1.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.4087e-05 ( 1.7 sec 3/ 3 done) CP-SCF equations solved in 5.2 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 201.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ... -0.136173 -0.039234 0.188270 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 ( 26 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 : -390.8598907074850217 Eh Basis : AO X Y Z Electronic contribution: -1.981453497 -0.475607637 -0.801887378 Nuclear contribution : 1.918752499 0.552825192 0.904768192 ----------------------------------------- Total Dipole Moment : -0.062700997 0.077217555 0.102880814 ----------------------------------------- Magnitude (a.u.) : 0.143102858 Magnitude (Debye) : 0.363738558 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.057249 0.024550 0.019888 Rotational constants in MHz : 1716.290174 735.994589 596.213126 Dipole components along the rotational axes: x,y,z [a.u.] : 0.052897 0.091603 0.096381 x,y,z [Debye]: 0.134453 0.232836 0.244981 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.8 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) : 244.730 -9.174 -7.606 -13.663 264.744 -13.516 -7.668 -10.908 255.525 Paramagnetic contribution to the shielding tensor (ppm): -168.578 55.311 89.655 57.819 -190.726 -2.890 92.347 -9.361 -227.279 Total shielding tensor (ppm): 76.152 46.137 82.049 44.156 74.018 -16.406 84.679 -20.269 28.246 Diagonalized sT*s matrix: sDSO 257.927 273.902 233.171 iso= 255.000 sPSO -306.175 -195.807 -84.601 iso= -195.528 --------------- --------------- --------------- Total -48.248 78.095 148.570 iso= 59.472 Orientation: X 0.5884583 0.1466511 0.7951166 Y -0.2575995 -0.8981595 0.3563032 Z -0.7663938 0.4144912 0.4907521 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.867 -7.876 -7.943 -9.786 271.125 -4.772 -12.107 -9.934 256.200 Paramagnetic contribution to the shielding tensor (ppm): -196.408 48.604 106.594 56.078 -224.159 -2.763 105.028 7.271 -268.268 Total shielding tensor (ppm): 55.459 40.728 98.651 46.292 46.966 -7.535 92.922 -2.662 -12.068 Diagonalized sT*s matrix: sDSO 275.205 264.205 239.782 iso= 259.731 sPSO -235.192 -349.505 -104.138 iso= -229.612 --------------- --------------- --------------- Total 40.013 -85.300 135.643 iso= 30.119 Orientation: X 0.2165081 0.5910228 0.7770562 Y -0.9260949 -0.1275757 0.3550673 Z 0.3089863 -0.7965027 0.5197220 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.234 -0.273 8.344 3.749 246.216 8.913 7.671 9.546 235.670 Paramagnetic contribution to the shielding tensor (ppm): -113.241 -8.227 -13.038 -7.693 -115.915 3.980 -12.436 5.708 -114.843 Total shielding tensor (ppm): 134.993 -8.500 -4.694 -3.944 130.301 12.893 -4.765 15.255 120.827 Diagonalized sT*s matrix: sDSO 230.535 254.937 244.648 iso= 243.374 sPSO -119.821 -125.501 -98.677 iso= -114.666 --------------- --------------- --------------- Total 110.714 129.436 145.971 iso= 128.707 Orientation: X 0.0045711 0.8184747 -0.5745244 Y -0.5774869 0.4712048 0.6666895 Z 0.8163871 0.3287329 0.4748123 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.740 9.625 7.334 11.353 269.062 -3.375 19.574 -6.130 248.390 Paramagnetic contribution to the shielding tensor (ppm): -241.798 -39.938 -113.460 -48.586 -218.688 18.353 -123.586 18.760 -220.435 Total shielding tensor (ppm): 9.941 -30.313 -106.127 -37.233 50.373 14.978 -104.012 12.630 27.955 Diagonalized sT*s matrix: sDSO 271.344 264.365 233.483 iso= 256.397 sPSO -232.046 -352.480 -96.395 iso= -226.974 --------------- --------------- --------------- Total 39.298 -88.115 137.087 iso= 29.423 Orientation: X 0.1764363 -0.7369957 -0.6524627 Y 0.9363385 -0.0787494 0.3421530 Z -0.3035463 -0.6712942 0.6761832 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.540 7.620 11.098 10.577 267.026 -13.310 13.451 -10.210 245.223 Paramagnetic contribution to the shielding tensor (ppm): -198.686 -47.134 -103.797 -57.560 -196.466 12.550 -105.398 13.164 -171.603 Total shielding tensor (ppm): 46.855 -39.514 -92.699 -46.983 70.560 -0.760 -91.947 2.953 73.620 Diagonalized sT*s matrix: sDSO 259.054 271.070 227.665 iso= 252.597 sPSO -299.412 -202.884 -64.459 iso= -188.918 --------------- --------------- --------------- Total -40.357 68.186 163.206 iso= 63.678 Orientation: X -0.7374949 -0.1082028 -0.6666284 Y -0.4058875 0.8599373 0.3094563 Z -0.5397745 -0.4987986 0.6781176 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 252.260 6.230 8.414 5.200 252.213 2.915 6.567 1.805 248.794 Paramagnetic contribution to the shielding tensor (ppm): -96.279 -9.904 -2.811 -1.230 -107.814 -5.460 -1.716 -4.840 -98.223 Total shielding tensor (ppm): 155.980 -3.674 5.603 3.969 144.398 -2.545 4.851 -3.035 150.571 Diagonalized sT*s matrix: sDSO 250.363 246.165 256.738 iso= 251.089 sPSO -107.429 -97.431 -97.457 iso= -100.772 --------------- --------------- --------------- Total 142.934 148.734 159.281 iso= 150.316 Orientation: X -0.1800363 -0.5122234 0.8397703 Y 0.8737781 -0.4753725 -0.1026294 Z 0.4517729 0.7152959 0.5331539 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.110 8.189 -2.501 7.551 249.361 2.946 -0.858 0.194 250.569 Paramagnetic contribution to the shielding tensor (ppm): -93.731 -4.853 -3.835 2.933 -110.009 -6.827 -4.103 -3.772 -99.672 Total shielding tensor (ppm): 151.379 3.337 -6.336 10.484 139.352 -3.882 -4.961 -3.578 150.897 Diagonalized sT*s matrix: sDSO 243.704 249.017 252.319 iso= 248.347 sPSO -107.586 -103.162 -92.664 iso= -101.137 --------------- --------------- --------------- Total 136.118 145.855 159.655 iso= 147.209 Orientation: X 0.3732618 0.5920811 -0.7142238 Y -0.9238011 0.1664681 -0.3447896 Z -0.0852479 0.7884975 0.6091013 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.186 0.369 -6.811 -0.672 247.428 -2.254 -11.630 0.534 251.366 Paramagnetic contribution to the shielding tensor (ppm): -108.115 -8.064 -3.626 -2.519 -96.425 12.995 -3.406 6.980 -111.250 Total shielding tensor (ppm): 140.071 -7.695 -10.437 -3.191 151.002 10.741 -15.037 7.513 140.116 Diagonalized sT*s matrix: sDSO 241.146 252.638 253.195 iso= 248.993 sPSO -114.126 -110.819 -90.845 iso= -105.263 --------------- --------------- --------------- Total 127.020 141.820 162.350 iso= 143.730 Orientation: X 0.6568250 -0.5799807 0.4818748 Y -0.1392669 -0.7213685 -0.6784041 Z 0.7410706 0.3784836 -0.5545850 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.147 -4.208 -3.203 -5.211 251.416 10.691 -6.295 8.028 250.638 Paramagnetic contribution to the shielding tensor (ppm): -238.765 -13.642 -9.255 -19.847 -252.168 -125.775 -11.183 -123.164 -180.465 Total shielding tensor (ppm): 31.382 -17.851 -12.458 -25.058 -0.752 -115.084 -17.478 -115.135 70.173 Diagonalized sT*s matrix: sDSO 272.967 257.280 241.954 iso= 257.400 sPSO -236.836 -347.772 -86.791 iso= -223.800 --------------- --------------- --------------- Total 36.131 -90.492 155.163 iso= 33.601 Orientation: X 0.9582053 0.2860075 0.0065133 Y -0.2263227 0.7717774 -0.5942540 Z -0.1749879 0.5679432 0.8042511 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.801 0.345 -2.951 -1.658 246.803 16.124 -1.982 13.252 235.832 Paramagnetic contribution to the shielding tensor (ppm): -191.867 -4.952 -0.545 -2.006 -224.383 -108.965 -0.714 -107.560 -159.291 Total shielding tensor (ppm): 80.934 -4.607 -3.495 -3.664 22.420 -92.840 -2.697 -94.308 76.541 Diagonalized sT*s matrix: sDSO 256.750 272.983 225.702 iso= 251.812 sPSO -304.829 -191.888 -78.824 iso= -191.847 --------------- --------------- --------------- Total -48.079 81.096 146.878 iso= 59.965 Orientation: X 0.0586520 0.9982785 0.0002153 Y 0.7934713 -0.0464881 -0.6068296 Z 0.6057749 -0.0357626 0.7948319 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.244 -10.202 -6.496 -15.068 34.157 -2.072 -9.258 -0.593 24.240 Paramagnetic contribution to the shielding tensor (ppm): -1.000 9.227 7.415 13.239 -5.464 1.203 10.886 -1.745 -0.303 Total shielding tensor (ppm): 25.244 -0.976 0.919 -1.829 28.693 -0.869 1.628 -2.338 23.938 Diagonalized sT*s matrix: sDSO 31.805 13.531 39.304 iso= 28.214 sPSO -8.740 11.442 -9.470 iso= -2.256 --------------- --------------- --------------- Total 23.066 24.974 29.834 iso= 25.958 Orientation: X -0.4203987 -0.8307201 0.3649232 Y 0.1326402 -0.4541364 -0.8810032 Z 0.8975921 -0.3219691 0.3011053 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.100 -1.183 -5.840 -1.726 29.229 -6.790 -4.774 -4.172 40.485 Paramagnetic contribution to the shielding tensor (ppm): -3.736 0.100 8.394 1.538 -1.300 3.286 6.528 2.507 -16.004 Total shielding tensor (ppm): 25.363 -1.083 2.555 -0.187 27.929 -3.503 1.755 -1.665 24.481 Diagonalized sT*s matrix: sDSO 38.249 24.840 35.724 iso= 32.938 sPSO -16.055 0.834 -5.820 iso= -7.013 --------------- --------------- --------------- Total 22.195 25.674 29.904 iso= 25.924 Orientation: X -0.4931774 -0.8003554 0.3408920 Y 0.3310063 -0.5350321 -0.7772872 Z 0.8044942 -0.2705031 0.5287884 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.990 0.539 -9.703 -3.556 28.571 -1.441 -14.650 -5.234 36.816 Paramagnetic contribution to the shielding tensor (ppm): -4.433 -2.714 10.588 2.583 -1.248 0.725 14.811 5.971 -13.353 Total shielding tensor (ppm): 26.557 -2.175 0.885 -0.972 27.322 -0.716 0.161 0.737 23.463 Diagonalized sT*s matrix: sDSO 41.780 24.359 30.239 iso= 32.126 sPSO -18.423 1.050 -1.662 iso= -6.345 --------------- --------------- --------------- Total 23.357 25.408 28.577 iso= 25.781 Orientation: X -0.2044511 -0.7632983 0.6128421 Y -0.0639042 -0.6143234 -0.7864624 Z 0.9767886 -0.1999563 0.0768212 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.559 1.728 -2.664 5.404 32.009 0.804 -3.873 2.050 40.752 Paramagnetic contribution to the shielding tensor (ppm): -8.962 0.588 2.045 -4.688 -5.943 -0.955 4.412 -3.956 -11.107 Total shielding tensor (ppm): 28.598 2.315 -0.619 0.716 26.066 -0.151 0.539 -1.906 29.646 Diagonalized sT*s matrix: sDSO 31.936 37.182 41.204 iso= 36.774 sPSO -6.765 -8.142 -11.104 iso= -8.670 --------------- --------------- --------------- Total 25.171 29.040 30.099 iso= 28.103 Orientation: X -0.4030647 0.8347870 -0.3750593 Y 0.8878771 0.2573536 -0.3813703 Z 0.2218401 0.4867235 0.8449185 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.743 -0.551 9.040 4.456 27.493 -1.147 14.959 -5.349 31.859 Paramagnetic contribution to the shielding tensor (ppm): -9.809 2.805 -8.875 -2.848 -0.006 1.014 -14.764 5.943 -8.009 Total shielding tensor (ppm): 23.935 2.254 0.165 1.608 27.487 -0.134 0.195 0.594 23.850 Diagonalized sT*s matrix: sDSO 29.037 33.953 30.106 iso= 31.032 sPSO -5.957 -10.113 -1.753 iso= -5.941 --------------- --------------- --------------- Total 23.080 23.839 28.353 iso= 25.091 Orientation: X 0.9158871 -0.0656438 0.3960324 Y -0.3898770 0.0895783 0.9164997 Z -0.0956385 -0.9938142 0.0564506 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.013 0.402 5.357 -0.059 33.017 -5.529 6.477 -3.759 34.270 Paramagnetic contribution to the shielding tensor (ppm): -5.736 2.143 -6.734 0.786 -2.906 3.220 -7.159 3.295 -10.520 Total shielding tensor (ppm): 24.277 2.544 -1.377 0.727 30.111 -2.309 -0.682 -0.464 23.750 Diagonalized sT*s matrix: sDSO 38.094 24.849 34.357 iso= 32.433 sPSO -15.140 -0.560 -3.462 iso= -6.387 --------------- --------------- --------------- Total 22.954 24.289 30.895 iso= 26.046 Orientation: X 0.6002724 0.7602396 0.2484124 Y 0.0433958 -0.3410965 0.9390261 Z 0.7986174 -0.5528914 -0.2377421 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.109 10.860 7.687 13.954 33.852 -2.258 11.237 -1.454 19.050 Paramagnetic contribution to the shielding tensor (ppm): -2.341 -10.129 -8.090 -12.611 -5.092 1.685 -12.086 0.080 5.556 Total shielding tensor (ppm): 24.768 0.731 -0.404 1.343 28.760 -0.572 -0.849 -1.374 24.605 Diagonalized sT*s matrix: sDSO 31.793 9.871 38.346 iso= 26.670 sPSO -7.738 14.936 -9.076 iso= -0.626 --------------- --------------- --------------- Total 24.055 24.807 29.271 iso= 26.044 Orientation: X 0.6443084 0.7210131 0.2549642 Y 0.0055237 -0.3377673 0.9412134 Z 0.7647458 -0.6050234 -0.2216090 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.425 -5.039 -4.618 -5.735 41.095 6.093 0.500 4.548 33.146 Paramagnetic contribution to the shielding tensor (ppm): -3.724 3.477 4.850 4.741 -8.828 -5.008 -1.892 -4.084 -8.435 Total shielding tensor (ppm): 30.701 -1.561 0.231 -0.994 32.268 1.085 -1.391 0.464 24.711 Diagonalized sT*s matrix: sDSO 32.045 31.413 45.208 iso= 36.222 sPSO -7.445 -1.426 -12.115 iso= -6.995 --------------- --------------- --------------- Total 24.600 29.987 33.093 iso= 29.227 Orientation: X 0.0607730 -0.8709617 0.4875781 Y -0.0934107 -0.4912999 -0.8659670 Z 0.9937711 0.0070824 -0.1112149 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.621 2.411 -5.485 0.224 30.643 -2.879 -6.606 -2.543 41.912 Paramagnetic contribution to the shielding tensor (ppm): -2.179 0.433 4.327 3.478 -1.914 0.343 5.477 -0.520 -9.829 Total shielding tensor (ppm): 28.442 2.843 -1.158 3.702 28.730 -2.536 -1.129 -3.063 32.083 Diagonalized sT*s matrix: sDSO 30.518 29.720 42.938 iso= 34.392 sPSO -5.420 -0.419 -8.083 iso= -4.641 --------------- --------------- --------------- Total 25.098 29.301 34.856 iso= 29.752 Orientation: X 0.6479879 0.6390294 -0.4144310 Y -0.7373303 0.3899031 -0.5516518 Z -0.1909338 0.6630362 0.7238282 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.907 -2.360 0.678 -6.041 37.822 5.111 -3.591 8.317 33.401 Paramagnetic contribution to the shielding tensor (ppm): -0.493 1.300 -2.091 5.589 -8.538 -1.579 2.087 -4.355 -3.994 Total shielding tensor (ppm): 29.414 -1.060 -1.413 -0.452 29.284 3.533 -1.504 3.963 29.407 Diagonalized sT*s matrix: sDSO 29.298 28.531 43.300 iso= 33.710 sPSO -3.767 0.366 -9.624 iso= -4.342 --------------- --------------- --------------- Total 25.532 28.897 33.675 iso= 29.368 Orientation: X -0.1306205 0.9293931 -0.3452054 Y 0.6845138 0.3364205 0.6467318 Z -0.7172023 0.1518214 0.6801258 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.208 -3.545 5.953 -4.399 28.343 -0.099 9.763 -2.659 37.139 Paramagnetic contribution to the shielding tensor (ppm): -0.701 4.847 -2.328 5.946 -2.076 -1.266 -5.668 0.980 -4.810 Total shielding tensor (ppm): 30.507 1.303 3.624 1.546 26.267 -1.365 4.095 -1.680 32.329 Diagonalized sT*s matrix: sDSO 29.498 24.422 42.770 iso= 32.230 sPSO -4.789 4.577 -7.375 iso= -2.529 --------------- --------------- --------------- Total 24.709 29.000 35.395 iso= 29.701 Orientation: X -0.4533350 -0.6444249 0.6157954 Y 0.7991786 -0.5998041 -0.0393524 Z 0.3947162 0.4742907 0.7869228 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.433 6.370 4.027 6.178 38.619 1.500 -0.107 2.668 27.610 Paramagnetic contribution to the shielding tensor (ppm): -1.147 -3.748 -5.558 -1.617 -7.649 -0.241 -0.554 -2.182 -1.396 Total shielding tensor (ppm): 30.286 2.622 -1.532 4.561 30.970 1.259 -0.661 0.485 26.214 Diagonalized sT*s matrix: sDSO 27.961 28.260 41.441 iso= 32.554 sPSO -2.798 -0.188 -7.206 iso= -3.397 --------------- --------------- --------------- Total 25.163 28.072 34.235 iso= 29.156 Orientation: X 0.4480359 -0.5736043 -0.6857419 Y -0.4107336 0.5492264 -0.7277694 Z 0.7940792 0.6077241 0.0104746 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.569 -1.085 5.674 -1.959 34.323 -7.839 -0.758 -2.960 35.431 Paramagnetic contribution to the shielding tensor (ppm): -3.972 0.420 -5.320 0.176 -6.117 4.392 2.129 -0.362 -7.934 Total shielding tensor (ppm): 30.597 -0.664 0.354 -1.783 28.206 -3.447 1.371 -3.322 27.497 Diagonalized sT*s matrix: sDSO 29.599 34.121 40.603 iso= 34.774 sPSO -5.156 -4.713 -8.153 iso= -6.007 --------------- --------------- --------------- Total 24.443 29.408 32.450 iso= 28.767 Orientation: X 0.0302941 0.7710850 -0.6360112 Y 0.6749650 0.4535345 0.5820040 Z 0.7372276 -0.4469166 -0.5067160 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.957 3.838 2.146 5.710 34.485 7.711 0.566 5.659 37.019 Paramagnetic contribution to the shielding tensor (ppm): -7.676 -5.026 -4.807 -7.552 -12.210 -7.787 -3.899 -5.601 -12.400 Total shielding tensor (ppm): 28.281 -1.188 -2.661 -1.842 22.275 -0.076 -3.334 0.058 24.620 Diagonalized sT*s matrix: sDSO 42.450 30.306 34.705 iso= 35.820 sPSO -20.814 -6.950 -4.522 iso= -10.762 --------------- --------------- --------------- Total 21.636 23.356 30.183 iso= 25.058 Orientation: X 0.3519692 -0.3393115 -0.8723448 Y 0.8621598 0.4803700 0.1610127 Z 0.3644148 -0.8087721 0.4616162 -------------- Nucleus 24H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.627 6.926 2.907 5.315 29.312 9.399 2.725 9.602 20.969 Paramagnetic contribution to the shielding tensor (ppm): -5.691 -5.917 -2.776 -6.368 -5.585 -10.682 -4.167 -10.740 3.449 Total shielding tensor (ppm): 29.936 1.009 0.132 -1.053 23.727 -1.283 -1.443 -1.138 24.418 Diagonalized sT*s matrix: sDSO 35.836 14.813 35.259 iso= 28.636 sPSO -13.042 10.463 -5.248 iso= -2.609 --------------- --------------- --------------- Total 22.794 25.276 30.011 iso= 26.027 Orientation: X 0.0338624 -0.1063678 -0.9937501 Y 0.7917728 0.6096155 -0.0382713 Z 0.6098763 -0.7855283 0.1048622 -------------- Nucleus 25H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.095 -4.991 -5.908 -5.763 28.165 13.707 -5.146 10.639 22.716 Paramagnetic contribution to the shielding tensor (ppm): -3.333 3.061 4.122 5.364 -4.136 -14.155 4.464 -11.251 1.653 Total shielding tensor (ppm): 29.762 -1.930 -1.786 -0.398 24.029 -0.449 -0.682 -0.612 24.369 Diagonalized sT*s matrix: sDSO 33.647 12.945 37.385 iso= 27.992 sPSO -10.431 11.798 -7.184 iso= -1.939 --------------- --------------- --------------- Total 23.216 24.743 30.201 iso= 26.054 Orientation: X 0.2658053 0.0392408 -0.9632278 Y 0.7468443 -0.6401708 0.1800138 Z 0.6095664 0.7672297 0.1994676 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 59.472 133.646 1 C 30.119 158.287 2 C 128.707 25.896 3 C 29.423 161.496 4 C 63.678 149.292 5 C 150.316 13.447 6 C 147.209 18.668 7 C 143.730 27.930 8 C 33.601 182.343 9 C 59.965 130.370 10 H 25.958 5.815 11 H 25.924 5.970 12 H 25.781 4.194 13 H 28.103 2.994 14 H 25.091 4.893 15 H 26.046 7.274 16 H 26.044 4.840 17 H 29.227 5.799 18 H 29.752 7.656 19 H 29.368 6.461 20 H 29.701 8.540 21 H 29.156 7.618 22 H 28.767 5.524 23 H 25.058 7.687 24 H 26.027 5.976 25 H 26.054 6.222 NMR shielding tensor and spin rotation calculation done in 2.9 sec Maximum memory used throughout the entire PROP-calculation: 155.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 232.475 sec (= 3.875 min) Startup calculation ... 6.552 sec (= 0.109 min) 2.8 % SCF iterations ... 114.344 sec (= 1.906 min) 49.2 % Property integrals ... 101.194 sec (= 1.687 min) 43.5 % SCF Response ... 6.520 sec (= 0.109 min) 2.8 % Property calculations ... 3.865 sec (= 0.064 min) 1.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 53 seconds 322 msec