***************** * 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 13:11:42 2026 * Host name: algochem-pc1 * Process ID: 45972 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} *********************************** *************************************** 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 1.008899 2.317019 0.276471 C -0.458438 2.472724 0.569666 C -1.287219 1.341641 -0.047623 C -0.645991 -0.038067 0.204481 C -1.524459 -1.153102 -0.291150 C -2.044113 -2.136115 0.462372 C 0.767816 -0.099828 -0.447212 C 1.546060 -1.293097 0.051459 C 1.980921 -2.312520 -0.707077 C 1.547898 1.177944 -0.201526 H 1.662337 3.188766 0.452751 H -0.814006 3.458624 0.198132 H -0.615407 2.509428 1.673583 H -1.372023 1.499332 -1.145969 H -2.321439 1.349652 0.353295 H -0.510965 -0.156645 1.304158 H -1.746854 -1.132217 -1.375660 H -1.840838 -2.196309 1.544920 H -2.686260 -2.918961 0.029489 H 0.636570 -0.221780 -1.549593 H 1.762435 -1.292496 1.136387 H 1.781185 -2.345723 -1.791481 H 2.546313 -3.153376 -0.275977 H 2.627576 1.135106 -0.423898 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.906543 4.378531 0.522454 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756 6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108 7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243 8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182 9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829 10 H 1.0000 0 1.008 3.141362 6.025894 0.855575 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415 12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614 13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568 14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631 15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501 16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460 21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504421891166 0.00000000 0.00000000 C 2 1 0 1.532081071083 111.88128827 0.00000000 C 3 2 1 1.542181552238 111.69706523 45.52547929 C 4 3 2 1.503548857341 111.50931869 174.75300092 C 5 4 3 1.343186599981 125.72221282 240.53618221 C 4 3 2 1.558001418683 110.14500215 298.81296564 C 7 4 3 1.509379805131 111.16346588 166.50604644 C 8 7 4 1.343020552913 125.48106848 117.49698740 C 1 2 3 1.347773315374 123.13752086 346.08550448 H 1 2 3 1.103629779524 117.68461338 165.24890964 H 2 1 3 1.111964444477 109.78738264 237.18967342 H 2 1 3 1.115625023682 109.48018105 122.58467691 H 3 2 1 1.112844151538 109.52814479 285.10699927 H 3 2 1 1.109238670100 110.69596195 167.92293197 H 4 3 2 1.114263104966 107.87400509 55.71859230 H 5 4 3 1.107274879761 115.22818588 60.31671147 H 6 5 4 1.103111152860 121.27734461 359.34715361 H 6 5 4 1.101175881054 121.69262970 179.64270840 H 7 4 3 1.116844515580 108.09301186 284.23781335 H 8 7 4 1.106294385329 115.11369894 297.20012019 H 9 8 7 1.103145024066 121.29358626 359.57626497 H 9 8 7 1.101160359076 121.65174283 179.92074651 H 10 1 2 1.103172236920 119.71656340 178.25584795 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842945364179 0.00000000 0.00000000 C 2 1 0 2.895213639312 111.88128827 0.00000000 C 3 2 1 2.914300782516 111.69706523 45.52547929 C 4 3 2 2.841295569344 111.50931869 174.75300092 C 5 4 3 2.538254820717 125.72221282 240.53618221 C 4 3 2 2.944195997572 110.14500215 298.81296564 C 7 4 3 2.852314463769 111.16346588 166.50604644 C 8 7 4 2.537941037233 125.48106848 117.49698740 C 1 2 3 2.546922456664 123.13752086 346.08550448 H 1 2 3 2.085558036541 117.68461338 165.24890964 H 2 1 3 2.101308270719 109.78738264 237.18967342 H 2 1 3 2.108225762909 109.48018105 122.58467691 H 3 2 1 2.102970676143 109.52814479 285.10699927 H 3 2 1 2.096157303644 110.69596195 167.92293197 H 4 3 2 2.105652109519 107.87400509 55.71859230 H 5 4 3 2.092446277719 115.22818588 60.31671147 H 6 5 4 2.084577974180 121.27734461 359.34715361 H 6 5 4 2.080920840471 121.69262970 179.64270840 H 7 4 3 2.110530268618 108.09301186 284.23781335 H 8 7 4 2.090593411766 115.11369894 297.20012019 H 9 8 7 2.084641981482 121.29358626 359.57626497 H 9 8 7 2.080891508184 121.65174283 179.92074651 H 10 1 2 2.084693406325 119.71656340 178.25584795 --------------------- 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 --------------------------------- 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 --------------------------------- 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 ---------------------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 24 Number of basis functions ... 1182 Number of shells ... 354 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 ... 5178 # of shells in Aux-J ... 1218 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5178 # of shells in Aux-JK ... 1218 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5178 # of shells in Aux-C ... 1218 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 => 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 ... 62835 Shell pairs after pre-screening ... 49715 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 89413 la=0 lb=0: 5099 shell pairs la=1 lb=0: 12070 shell pairs la=1 lb=1: 6881 shell pairs la=2 lb=0: 6102 shell pairs la=2 lb=1: 6903 shell pairs la=2 lb=2: 1779 shell pairs la=3 lb=0: 2960 shell pairs la=3 lb=1: 3203 shell pairs la=3 lb=2: 1625 shell pairs la=3 lb=3: 387 shell pairs la=4 lb=0: 904 shell pairs la=4 lb=1: 1012 shell pairs la=4 lb=2: 513 shell pairs la=4 lb=3: 231 shell pairs la=4 lb=4: 46 shell pairs Checking whether 4 symmetric matrices of dimension 1182 fit in memory :Max Core in MB = 4096.00 MB in use = 70.16 MB left = 4025.84 MB needed = 21.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692549810879 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.433e-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 ... 0.065 sec Total time needed ... 0.184 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 ... 109504 Total number of batches ... 1724 Average number of points per batch ... 63 Average number of grid points per atom ... 4563 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 127.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... 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 .... 5178 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1182 Nuclear Repulsion ENuc .... 506.6925498109 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 73.991270178 EX = -55.174914155 EC = -2.410542712 EX+EC = -57.585456866 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 ( 0.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.6 sec Maximum memory used throughout the entire GUESS-calculation: 121.7 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 -389.3986354002832400 0.00e+00 1.11e-03 2.05e-02 1.49e-01 0.700 4.9 2 -389.5247905206866221 -1.26e-01 8.31e-04 1.59e-02 7.59e-02 0.700 4.8 ***Turning on AO-DIIS*** 3 -389.5730751146351736 -4.83e-02 4.66e-04 9.47e-03 2.62e-02 0.700 4.5 4 -389.6006747921133524 -2.76e-02 1.05e-03 2.80e-02 1.46e-02 0.000 4.4 5 -389.6616336125783278 -6.10e-02 1.18e-04 3.03e-03 5.76e-03 0.000 4.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6621126449493318 -4.79e-04 4.81e-05 7.47e-04 1.24e-03 4.5 *** Restarting incremental Fock matrix formation *** 7 -389.6621440422659930 -3.14e-05 6.18e-05 1.31e-03 3.43e-04 4.7 8 -389.6621322272454222 1.18e-05 1.67e-05 3.96e-04 1.13e-03 3.9 9 -389.6621499668521551 -1.77e-05 1.40e-05 2.74e-04 1.10e-04 4.0 10 -389.6621494631655764 5.04e-07 4.22e-06 1.03e-04 1.25e-04 3.8 11 -389.6621505503842968 -1.09e-06 3.86e-06 8.52e-05 5.32e-05 3.8 12 -389.6621505510425436 -6.58e-10 1.78e-06 5.02e-05 8.24e-05 3.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.66215065242437 Eh -10603.24618 eV Components: Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV Electronic Energy : -896.35470046330386 Eh -24391.05142 eV One Electron Energy: -1528.28527746298892 Eh -41586.75663 eV Two Electron Energy: 631.93057699968506 Eh 17195.70521 eV Virial components: Potential Energy : -777.09474514769613 Eh -21145.82305 eV Kinetic Energy : 387.43259449527170 Eh 10542.57687 eV Virial Ratio : 2.00575469433607 DFT components: N(Alpha) : 37.000064804615 electrons N(Beta) : 37.000064804615 electrons N(Total) : 74.000129609230 electrons E(X) : -57.107931611998 Eh E(C) : -2.410306788797 Eh E(XC) : -59.518238400795 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.5825e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0154e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7797e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2352e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2416e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2985e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.004659 -272.2406 1 2.0000 -10.001574 -272.1567 2 2.0000 -9.996136 -272.0087 3 2.0000 -9.992750 -271.9166 4 2.0000 -9.992288 -271.9040 5 2.0000 -9.991617 -271.8857 6 2.0000 -9.989408 -271.8256 7 2.0000 -9.987860 -271.7835 8 2.0000 -9.983837 -271.6740 9 2.0000 -9.983593 -271.6674 10 2.0000 -0.788953 -21.4685 11 2.0000 -0.726418 -19.7668 12 2.0000 -0.720931 -19.6175 13 2.0000 -0.673455 -18.3256 14 2.0000 -0.658985 -17.9319 15 2.0000 -0.578528 -15.7425 16 2.0000 -0.561109 -15.2685 17 2.0000 -0.512818 -13.9545 18 2.0000 -0.508180 -13.8283 19 2.0000 -0.475902 -12.9500 20 2.0000 -0.448302 -12.1989 21 2.0000 -0.412641 -11.2285 22 2.0000 -0.406476 -11.0608 23 2.0000 -0.398439 -10.8421 24 2.0000 -0.386613 -10.5203 25 2.0000 -0.376485 -10.2447 26 2.0000 -0.367475 -9.9995 27 2.0000 -0.348065 -9.4713 28 2.0000 -0.333449 -9.0736 29 2.0000 -0.320316 -8.7162 30 2.0000 -0.319350 -8.6899 31 2.0000 -0.296297 -8.0627 32 2.0000 -0.289229 -7.8703 33 2.0000 -0.279286 -7.5998 34 2.0000 -0.232682 -6.3316 35 2.0000 -0.228020 -6.2047 36 2.0000 -0.216792 -5.8992 37 0.0000 -0.033646 -0.9155 38 0.0000 -0.023515 -0.6399 39 0.0000 -0.008632 -0.2349 40 0.0000 -0.001580 -0.0430 41 0.0000 -0.000059 -0.0016 42 0.0000 0.010989 0.2990 43 0.0000 0.015051 0.4096 44 0.0000 0.029540 0.8038 45 0.0000 0.033499 0.9116 46 0.0000 0.036929 1.0049 47 0.0000 0.041155 1.1199 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.168960 1 C : -0.181843 2 C : -0.223569 3 C : -0.144352 4 C : -0.141386 5 C : -0.242196 6 C : 0.071223 7 C : -0.129588 8 C : -0.237429 9 C : -0.170732 10 H : 0.109220 11 H : 0.115820 12 H : 0.122190 13 H : 0.130409 14 H : 0.142173 15 H : 0.090426 16 H : 0.105796 17 H : 0.095715 18 H : 0.113685 19 H : 0.085511 20 H : 0.117082 21 H : 0.096877 22 H : 0.113300 23 H : 0.130629 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.270455 s : 3.270455 pz : 0.947548 p : 2.806217 px : 0.914331 py : 0.944338 dz2 : 0.012711 d : 0.083492 dxz : 0.016126 dyz : 0.011238 dx2y2 : 0.007477 dxy : 0.035940 f0 : 0.000678 f : 0.008214 f+1 : 0.000965 f-1 : 0.001082 f+2 : 0.001186 f-2 : 0.000717 f+3 : 0.001335 f-3 : 0.002251 g0 : 0.000047 g : 0.000582 g+1 : 0.000025 g-1 : 0.000029 g+2 : 0.000052 g-2 : 0.000054 g+3 : 0.000092 g-3 : 0.000037 g+4 : 0.000129 g-4 : 0.000117 1 C s : 3.286240 s : 3.286240 pz : 0.995389 p : 2.789297 px : 0.860093 py : 0.933815 dz2 : 0.033327 d : 0.098810 dxz : 0.015056 dyz : 0.007940 dx2y2 : 0.024389 dxy : 0.018096 f0 : 0.000744 f : 0.007030 f+1 : 0.001054 f-1 : 0.000636 f+2 : 0.001015 f-2 : 0.000904 f+3 : 0.001080 f-3 : 0.001597 g0 : 0.000083 g : 0.000466 g+1 : 0.000051 g-1 : 0.000045 g+2 : 0.000025 g-2 : 0.000024 g+3 : 0.000052 g-3 : 0.000026 g+4 : 0.000069 g-4 : 0.000090 2 C s : 3.294162 s : 3.294162 pz : 1.045393 p : 2.820609 px : 0.970462 py : 0.804754 dz2 : 0.034007 d : 0.100997 dxz : 0.011163 dyz : 0.015969 dx2y2 : 0.030475 dxy : 0.009384 f0 : 0.000932 f : 0.007348 f+1 : 0.000501 f-1 : 0.001125 f+2 : 0.000973 f-2 : 0.000929 f+3 : 0.001180 f-3 : 0.001707 g0 : 0.000081 g : 0.000453 g+1 : 0.000046 g-1 : 0.000046 g+2 : 0.000015 g-2 : 0.000036 g+3 : 0.000055 g-3 : 0.000018 g+4 : 0.000090 g-4 : 0.000066 3 C s : 3.381484 s : 3.381484 pz : 1.040605 p : 2.626153 px : 0.802673 py : 0.782874 dz2 : 0.040789 d : 0.127114 dxz : 0.017786 dyz : 0.015752 dx2y2 : 0.025118 dxy : 0.027669 f0 : 0.001009 f : 0.009078 f+1 : 0.001294 f-1 : 0.000889 f+2 : 0.000887 f-2 : 0.001208 f+3 : 0.001340 f-3 : 0.002450 g0 : 0.000089 g : 0.000523 g+1 : 0.000051 g-1 : 0.000042 g+2 : 0.000031 g-2 : 0.000035 g+3 : 0.000066 g-3 : 0.000028 g+4 : 0.000090 g-4 : 0.000091 4 C s : 3.232090 s : 3.232090 pz : 0.980172 p : 2.813856 px : 0.922971 py : 0.910712 dz2 : 0.025684 d : 0.086346 dxz : 0.012603 dyz : 0.010856 dx2y2 : 0.024898 dxy : 0.012305 f0 : 0.001029 f : 0.008514 f+1 : 0.000874 f-1 : 0.001627 f+2 : 0.000866 f-2 : 0.001469 f+3 : 0.001079 f-3 : 0.001571 g0 : 0.000088 g : 0.000580 g+1 : 0.000048 g-1 : 0.000065 g+2 : 0.000031 g-2 : 0.000073 g+3 : 0.000085 g-3 : 0.000098 g+4 : 0.000049 g-4 : 0.000043 5 C s : 3.267290 s : 3.267290 pz : 0.983654 p : 2.910104 px : 0.969790 py : 0.956660 dz2 : 0.018723 d : 0.058732 dxz : 0.008130 dyz : 0.010596 dx2y2 : 0.008375 dxy : 0.012908 f0 : 0.000755 f : 0.005601 f+1 : 0.000456 f-1 : 0.000940 f+2 : 0.000682 f-2 : 0.001172 f+3 : 0.000843 f-3 : 0.000754 g0 : 0.000074 g : 0.000469 g+1 : 0.000041 g-1 : 0.000060 g+2 : 0.000026 g-2 : 0.000046 g+3 : 0.000083 g-3 : 0.000081 g+4 : 0.000036 g-4 : 0.000021 6 C s : 3.252609 s : 3.252609 pz : 0.968930 p : 2.545349 px : 0.779749 py : 0.796670 dz2 : 0.036879 d : 0.121506 dxz : 0.013064 dyz : 0.017572 dx2y2 : 0.024700 dxy : 0.029292 f0 : 0.000893 f : 0.008788 f+1 : 0.001303 f-1 : 0.000919 f+2 : 0.000855 f-2 : 0.001156 f+3 : 0.001238 f-3 : 0.002424 g0 : 0.000088 g : 0.000525 g+1 : 0.000052 g-1 : 0.000044 g+2 : 0.000029 g-2 : 0.000035 g+3 : 0.000071 g-3 : 0.000027 g+4 : 0.000090 g-4 : 0.000090 7 C s : 3.227140 s : 3.227140 pz : 0.980716 p : 2.808707 px : 0.933895 py : 0.894096 dz2 : 0.024848 d : 0.084709 dxz : 0.011048 dyz : 0.012094 dx2y2 : 0.021923 dxy : 0.014796 f0 : 0.001027 f : 0.008455 f+1 : 0.000727 f-1 : 0.001782 f+2 : 0.000915 f-2 : 0.001373 f+3 : 0.001002 f-3 : 0.001629 g0 : 0.000089 g : 0.000577 g+1 : 0.000041 g-1 : 0.000071 g+2 : 0.000040 g-2 : 0.000063 g+3 : 0.000088 g-3 : 0.000095 g+4 : 0.000054 g-4 : 0.000036 8 C s : 3.266503 s : 3.266503 pz : 0.985687 p : 2.905846 px : 0.969184 py : 0.950975 dz2 : 0.018654 d : 0.058984 dxz : 0.007485 dyz : 0.011501 dx2y2 : 0.008516 dxy : 0.012829 f0 : 0.000770 f : 0.005626 f+1 : 0.000374 f-1 : 0.001017 f+2 : 0.000728 f-2 : 0.001143 f+3 : 0.000902 f-3 : 0.000693 g0 : 0.000076 g : 0.000470 g+1 : 0.000034 g-1 : 0.000066 g+2 : 0.000033 g-2 : 0.000040 g+3 : 0.000089 g-3 : 0.000076 g+4 : 0.000036 g-4 : 0.000020 9 C s : 3.290674 s : 3.290674 pz : 0.959926 p : 2.799035 px : 0.998627 py : 0.840483 dz2 : 0.011308 d : 0.071865 dxz : 0.008902 dyz : 0.020465 dx2y2 : 0.026081 dxy : 0.005108 f0 : 0.000734 f : 0.008581 f+1 : 0.000764 f-1 : 0.001231 f+2 : 0.000816 f-2 : 0.001191 f+3 : 0.001437 f-3 : 0.002407 g0 : 0.000045 g : 0.000577 g+1 : 0.000019 g-1 : 0.000038 g+2 : 0.000044 g-2 : 0.000060 g+3 : 0.000099 g-3 : 0.000030 g+4 : 0.000134 g-4 : 0.000109 10 H s : 0.843384 s : 0.843384 pz : 0.016210 p : 0.042494 px : 0.012395 py : 0.013890 dz2 : 0.000657 d : 0.004823 dxz : 0.000403 dyz : 0.000913 dx2y2 : 0.001400 dxy : 0.001449 f0 : 0.000005 f : 0.000080 f+1 : 0.000009 f-1 : 0.000016 f+2 : 0.000000 f-2 : 0.000006 f+3 : 0.000042 f-3 : 0.000003 11 H s : 0.837598 s : 0.837598 pz : 0.013443 p : 0.040778 px : 0.013973 py : 0.013362 dz2 : 0.001002 d : 0.005718 dxz : 0.000273 dyz : 0.001233 dx2y2 : 0.001571 dxy : 0.001638 f0 : 0.000014 f : 0.000087 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000015 f-2 : 0.000009 f+3 : 0.000028 f-3 : 0.000012 12 H s : 0.830617 s : 0.830617 pz : 0.011011 p : 0.041582 px : 0.014694 py : 0.015877 dz2 : 0.001415 d : 0.005526 dxz : 0.001908 dyz : 0.001890 dx2y2 : 0.000213 dxy : 0.000100 f0 : 0.000069 f : 0.000085 f+1 : 0.000010 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.820317 s : 0.820317 pz : 0.013384 p : 0.043833 px : 0.016081 py : 0.014368 dz2 : 0.001385 d : 0.005359 dxz : 0.001790 dyz : 0.001815 dx2y2 : 0.000154 dxy : 0.000215 f0 : 0.000066 f : 0.000082 f+1 : 0.000005 f-1 : 0.000009 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.813857 s : 0.813857 pz : 0.012669 p : 0.038370 px : 0.011865 py : 0.013836 dz2 : 0.001012 d : 0.005515 dxz : 0.001279 dyz : 0.000190 dx2y2 : 0.001189 dxy : 0.001846 f0 : 0.000015 f : 0.000085 f+1 : 0.000006 f-1 : 0.000000 f+2 : 0.000029 f-2 : -0.000001 f+3 : 0.000035 f-3 : 0.000002 15 H s : 0.849738 s : 0.849738 pz : 0.020746 p : 0.052986 px : 0.015544 py : 0.016696 dz2 : 0.002202 d : 0.006770 dxz : 0.002090 dyz : 0.001867 dx2y2 : 0.000239 dxy : 0.000373 f0 : 0.000067 f : 0.000081 f+1 : 0.000008 f-1 : 0.000004 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.847067 s : 0.847067 pz : 0.015758 p : 0.042289 px : 0.014939 py : 0.011591 dz2 : 0.001567 d : 0.004770 dxz : 0.001460 dyz : 0.001456 dx2y2 : 0.000122 dxy : 0.000165 f0 : 0.000064 f : 0.000078 f+1 : 0.000018 f-1 : -0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.854102 s : 0.854102 pz : 0.016719 p : 0.045630 px : 0.016228 py : 0.012683 dz2 : 0.001628 d : 0.004468 dxz : 0.001329 dyz : 0.001345 dx2y2 : 0.000052 dxy : 0.000114 f0 : 0.000069 f : 0.000086 f+1 : 0.000016 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 18 H s : 0.839004 s : 0.839004 pz : 0.011086 p : 0.042886 px : 0.016941 py : 0.014859 dz2 : 0.000612 d : 0.004341 dxz : 0.000629 dyz : 0.000824 dx2y2 : 0.001167 dxy : 0.001109 f0 : 0.000017 f : 0.000085 f+1 : -0.000001 f-1 : -0.000001 f+2 : 0.000001 f-2 : 0.000035 f+3 : 0.000026 f-3 : 0.000009 19 H s : 0.853165 s : 0.853165 pz : 0.020681 p : 0.054261 px : 0.015221 py : 0.018359 dz2 : 0.002290 d : 0.006979 dxz : 0.002088 dyz : 0.002008 dx2y2 : 0.000215 dxy : 0.000378 f0 : 0.000068 f : 0.000084 f+1 : 0.000008 f-1 : 0.000006 f+2 : -0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.837269 s : 0.837269 pz : 0.014787 p : 0.040790 px : 0.015764 py : 0.010239 dz2 : 0.001586 d : 0.004780 dxz : 0.001432 dyz : 0.001483 dx2y2 : 0.000117 dxy : 0.000163 f0 : 0.000065 f : 0.000079 f+1 : 0.000018 f-1 : -0.000004 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 21 H s : 0.852921 s : 0.852921 pz : 0.016707 p : 0.045622 px : 0.016872 py : 0.012043 dz2 : 0.001651 d : 0.004494 dxz : 0.001318 dyz : 0.001366 dx2y2 : 0.000052 dxy : 0.000106 f0 : 0.000071 f : 0.000086 f+1 : 0.000016 f-1 : -0.000001 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 22 H s : 0.839567 s : 0.839567 pz : 0.011125 p : 0.042714 px : 0.017042 py : 0.014547 dz2 : 0.000609 d : 0.004333 dxz : 0.000518 dyz : 0.000936 dx2y2 : 0.001169 dxy : 0.001101 f0 : 0.000017 f : 0.000085 f+1 : -0.000001 f-1 : -0.000001 f+2 : 0.000005 f-2 : 0.000031 f+3 : 0.000032 f-3 : 0.000003 23 H s : 0.822872 s : 0.822872 pz : 0.015774 p : 0.041601 px : 0.015241 py : 0.010587 dz2 : 0.000686 d : 0.004817 dxz : 0.001202 dyz : 0.000108 dx2y2 : 0.001336 dxy : 0.001484 f0 : 0.000007 f : 0.000081 f+1 : 0.000021 f-1 : -0.000000 f+2 : 0.000011 f-2 : -0.000000 f+3 : 0.000047 f-3 : -0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.093349 1 C : 0.094997 2 C : 0.124958 3 C : -0.048749 4 C : 0.072595 5 C : 0.233421 6 C : -0.064301 7 C : 0.072239 8 C : 0.233184 9 C : 0.100664 10 H : -0.075620 11 H : -0.048958 12 H : -0.047221 13 H : -0.040364 14 H : -0.045584 15 H : -0.031719 16 H : -0.066718 17 H : -0.094195 18 H : -0.098170 19 H : -0.034916 20 H : -0.066695 21 H : -0.094534 22 H : -0.097823 23 H : -0.069841 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.556751 s : 2.556751 pz : 0.806715 p : 2.747564 px : 0.944690 py : 0.996159 dz2 : 0.061872 d : 0.546268 dxz : 0.091639 dyz : 0.054527 dx2y2 : 0.143326 dxy : 0.194905 f0 : 0.003547 f : 0.053173 f+1 : 0.004700 f-1 : 0.004282 f+2 : 0.008783 f-2 : 0.005507 f+3 : 0.010521 f-3 : 0.015833 g0 : 0.000430 g : 0.002895 g+1 : 0.000232 g-1 : 0.000192 g+2 : 0.000263 g-2 : 0.000297 g+3 : 0.000342 g-3 : 0.000289 g+4 : 0.000508 g-4 : 0.000343 1 C s : 2.494435 s : 2.494435 pz : 0.935972 p : 2.764499 px : 0.908620 py : 0.919908 dz2 : 0.149111 d : 0.583438 dxz : 0.094913 dyz : 0.061242 dx2y2 : 0.149121 dxy : 0.129051 f0 : 0.009965 f : 0.060781 f+1 : 0.007697 f-1 : 0.004681 f+2 : 0.008950 f-2 : 0.007939 f+3 : 0.009541 f-3 : 0.012008 g0 : 0.000273 g : 0.001850 g+1 : 0.000166 g-1 : 0.000090 g+2 : 0.000128 g-2 : 0.000203 g+3 : 0.000233 g-3 : 0.000194 g+4 : 0.000177 g-4 : 0.000386 2 C s : 2.489617 s : 2.489617 pz : 0.937085 p : 2.743547 px : 0.926888 py : 0.879574 dz2 : 0.149599 d : 0.580565 dxz : 0.064117 dyz : 0.094831 dx2y2 : 0.160522 dxy : 0.111495 f0 : 0.009918 f : 0.059543 f+1 : 0.003705 f-1 : 0.008542 f+2 : 0.008564 f-2 : 0.007862 f+3 : 0.010099 f-3 : 0.010854 g0 : 0.000260 g : 0.001771 g+1 : 0.000116 g-1 : 0.000137 g+2 : 0.000090 g-2 : 0.000225 g+3 : 0.000253 g-3 : 0.000137 g+4 : 0.000374 g-4 : 0.000179 3 C s : 2.494120 s : 2.494120 pz : 0.935230 p : 2.754635 px : 0.901128 py : 0.918277 dz2 : 0.175952 d : 0.724001 dxz : 0.106436 dyz : 0.100286 dx2y2 : 0.163321 dxy : 0.178006 f0 : 0.010510 f : 0.073704 f+1 : 0.009185 f-1 : 0.007831 f+2 : 0.008888 f-2 : 0.010177 f+3 : 0.010716 f-3 : 0.016396 g0 : 0.000368 g : 0.002290 g+1 : 0.000121 g-1 : 0.000140 g+2 : 0.000235 g-2 : 0.000241 g+3 : 0.000235 g-3 : 0.000219 g+4 : 0.000367 g-4 : 0.000364 4 C s : 2.556771 s : 2.556771 pz : 0.979306 p : 2.751509 px : 0.839727 py : 0.932476 dz2 : 0.169099 d : 0.562718 dxz : 0.068900 dyz : 0.108015 dx2y2 : 0.111738 dxy : 0.104966 f0 : 0.007371 f : 0.053524 f+1 : 0.005916 f-1 : 0.012174 f+2 : 0.007196 f-2 : 0.007713 f+3 : 0.007080 f-3 : 0.006075 g0 : 0.000408 g : 0.002883 g+1 : 0.000224 g-1 : 0.000223 g+2 : 0.000155 g-2 : 0.000394 g+3 : 0.000438 g-3 : 0.000275 g+4 : 0.000381 g-4 : 0.000384 5 C s : 2.571177 s : 2.571177 pz : 0.983447 p : 2.789843 px : 0.863192 py : 0.943204 dz2 : 0.132831 d : 0.365478 dxz : 0.040937 dyz : 0.083808 dx2y2 : 0.034958 dxy : 0.072944 f0 : 0.006891 f : 0.037703 f+1 : 0.003123 f-1 : 0.008263 f+2 : 0.005683 f-2 : 0.006376 f+3 : 0.005068 f-3 : 0.002297 g0 : 0.000327 g : 0.002377 g+1 : 0.000226 g-1 : 0.000259 g+2 : 0.000149 g-2 : 0.000204 g+3 : 0.000471 g-3 : 0.000190 g+4 : 0.000322 g-4 : 0.000230 6 C s : 2.496043 s : 2.496043 pz : 0.934051 p : 2.767518 px : 0.908090 py : 0.925377 dz2 : 0.173504 d : 0.724325 dxz : 0.102285 dyz : 0.102278 dx2y2 : 0.161160 dxy : 0.185098 f0 : 0.010548 f : 0.074083 f+1 : 0.009120 f-1 : 0.007840 f+2 : 0.008750 f-2 : 0.010250 f+3 : 0.010898 f-3 : 0.016677 g0 : 0.000367 g : 0.002332 g+1 : 0.000121 g-1 : 0.000158 g+2 : 0.000241 g-2 : 0.000225 g+3 : 0.000247 g-3 : 0.000230 g+4 : 0.000361 g-4 : 0.000382 7 C s : 2.558058 s : 2.558058 pz : 0.981660 p : 2.748887 px : 0.822799 py : 0.944429 dz2 : 0.169965 d : 0.564684 dxz : 0.059284 dyz : 0.117589 dx2y2 : 0.111698 dxy : 0.106148 f0 : 0.007413 f : 0.053261 f+1 : 0.004681 f-1 : 0.013303 f+2 : 0.007204 f-2 : 0.007598 f+3 : 0.006803 f-3 : 0.006260 g0 : 0.000416 g : 0.002871 g+1 : 0.000205 g-1 : 0.000241 g+2 : 0.000214 g-2 : 0.000332 g+3 : 0.000458 g-3 : 0.000255 g+4 : 0.000443 g-4 : 0.000309 8 C s : 2.571430 s : 2.571430 pz : 0.984453 p : 2.790051 px : 0.844881 py : 0.960717 dz2 : 0.133592 d : 0.365245 dxz : 0.035136 dyz : 0.089425 dx2y2 : 0.039612 dxy : 0.067480 f0 : 0.007007 f : 0.037711 f+1 : 0.002442 f-1 : 0.008834 f+2 : 0.005925 f-2 : 0.006218 f+3 : 0.005453 f-3 : 0.001831 g0 : 0.000335 g : 0.002378 g+1 : 0.000206 g-1 : 0.000271 g+2 : 0.000181 g-2 : 0.000169 g+3 : 0.000518 g-3 : 0.000147 g+4 : 0.000310 g-4 : 0.000239 9 C s : 2.552797 s : 2.552797 pz : 0.813770 p : 2.748526 px : 0.962650 py : 0.972106 dz2 : 0.060126 d : 0.542202 dxz : 0.042713 dyz : 0.103188 dx2y2 : 0.199345 dxy : 0.136829 f0 : 0.003782 f : 0.052912 f+1 : 0.003467 f-1 : 0.005090 f+2 : 0.005479 f-2 : 0.008769 f+3 : 0.010559 f-3 : 0.015767 g0 : 0.000409 g : 0.002899 g+1 : 0.000221 g-1 : 0.000229 g+2 : 0.000249 g-2 : 0.000274 g+3 : 0.000388 g-3 : 0.000270 g+4 : 0.000612 g-4 : 0.000247 10 H s : 0.777069 s : 0.777069 pz : 0.064292 p : 0.233867 px : 0.075738 py : 0.093837 dz2 : 0.006396 d : 0.063000 dxz : 0.006395 dyz : 0.012773 dx2y2 : 0.020619 dxy : 0.016816 f0 : 0.000167 f : 0.001684 f+1 : 0.000110 f-1 : 0.000176 f+2 : 0.000072 f-2 : 0.000290 f+3 : 0.000350 f-3 : 0.000518 11 H s : 0.748538 s : 0.748538 pz : 0.069115 p : 0.233242 px : 0.062943 py : 0.101184 dz2 : 0.011025 d : 0.065491 dxz : 0.003374 dyz : 0.016624 dx2y2 : 0.016887 dxy : 0.017581 f0 : 0.000109 f : 0.001688 f+1 : 0.000060 f-1 : 0.000407 f+2 : 0.000214 f-2 : 0.000164 f+3 : 0.000308 f-3 : 0.000426 12 H s : 0.744951 s : 0.744951 pz : 0.116164 p : 0.235489 px : 0.060440 py : 0.058885 dz2 : 0.020471 d : 0.065117 dxz : 0.020838 dyz : 0.022263 dx2y2 : 0.001205 dxy : 0.000340 f0 : 0.000506 f : 0.001664 f+1 : 0.000507 f-1 : 0.000572 f+2 : 0.000062 f-2 : 0.000016 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.742369 s : 0.742369 pz : 0.117176 p : 0.230787 px : 0.058596 py : 0.055015 dz2 : 0.020799 d : 0.065518 dxz : 0.022207 dyz : 0.020840 dx2y2 : 0.000690 dxy : 0.000982 f0 : 0.000514 f : 0.001690 f+1 : 0.000569 f-1 : 0.000513 f+2 : 0.000037 f-2 : 0.000054 f+3 : 0.000002 f-3 : 0.000000 14 H s : 0.748414 s : 0.748414 pz : 0.068320 p : 0.229972 px : 0.106540 py : 0.055112 dz2 : 0.011449 d : 0.065496 dxz : 0.017868 dyz : 0.002096 dx2y2 : 0.014455 dxy : 0.019628 f0 : 0.000108 f : 0.001701 f+1 : 0.000464 f-1 : 0.000011 f+2 : 0.000280 f-2 : 0.000122 f+3 : 0.000269 f-3 : 0.000447 15 H s : 0.732348 s : 0.732348 pz : 0.120858 p : 0.229544 px : 0.054609 py : 0.054077 dz2 : 0.022583 d : 0.068069 dxz : 0.021949 dyz : 0.021429 dx2y2 : 0.000670 dxy : 0.001438 f0 : 0.000562 f : 0.001758 f+1 : 0.000568 f-1 : 0.000530 f+2 : 0.000032 f-2 : 0.000063 f+3 : 0.000003 f-3 : 0.000001 16 H s : 0.768947 s : 0.768947 pz : 0.120767 p : 0.232781 px : 0.058862 py : 0.053152 dz2 : 0.021951 d : 0.063324 dxz : 0.019480 dyz : 0.020053 dx2y2 : 0.000673 dxy : 0.001167 f0 : 0.000532 f : 0.001666 f+1 : 0.000511 f-1 : 0.000511 f+2 : 0.000044 f-2 : 0.000066 f+3 : 0.000001 f-3 : 0.000002 17 H s : 0.788500 s : 0.788500 pz : 0.118942 p : 0.242111 px : 0.064997 py : 0.058172 dz2 : 0.021133 d : 0.061962 dxz : 0.019108 dyz : 0.020078 dx2y2 : 0.000635 dxy : 0.001008 f0 : 0.000526 f : 0.001622 f+1 : 0.000497 f-1 : 0.000498 f+2 : 0.000037 f-2 : 0.000062 f+3 : 0.000001 f-3 : 0.000001 18 H s : 0.793307 s : 0.793307 pz : 0.068370 p : 0.241649 px : 0.084422 py : 0.088857 dz2 : 0.010346 d : 0.061585 dxz : 0.008798 dyz : 0.011582 dx2y2 : 0.016469 dxy : 0.014390 f0 : 0.000117 f : 0.001629 f+1 : 0.000179 f-1 : 0.000255 f+2 : 0.000152 f-2 : 0.000288 f+3 : 0.000275 f-3 : 0.000363 19 H s : 0.732080 s : 0.732080 pz : 0.120288 p : 0.233370 px : 0.054689 py : 0.058394 dz2 : 0.022477 d : 0.067733 dxz : 0.021683 dyz : 0.021388 dx2y2 : 0.000630 dxy : 0.001555 f0 : 0.000556 f : 0.001733 f+1 : 0.000558 f-1 : 0.000522 f+2 : 0.000026 f-2 : 0.000068 f+3 : 0.000003 f-3 : 0.000001 20 H s : 0.769087 s : 0.769087 pz : 0.120935 p : 0.232534 px : 0.059586 py : 0.052012 dz2 : 0.022120 d : 0.063405 dxz : 0.019283 dyz : 0.020224 dx2y2 : 0.000657 dxy : 0.001120 f0 : 0.000536 f : 0.001670 f+1 : 0.000510 f-1 : 0.000519 f+2 : 0.000039 f-2 : 0.000065 f+3 : 0.000001 f-3 : 0.000002 21 H s : 0.788605 s : 0.788605 pz : 0.119113 p : 0.242348 px : 0.065813 py : 0.057422 dz2 : 0.021161 d : 0.061960 dxz : 0.018982 dyz : 0.020306 dx2y2 : 0.000551 dxy : 0.000959 f0 : 0.000526 f : 0.001621 f+1 : 0.000498 f-1 : 0.000505 f+2 : 0.000032 f-2 : 0.000059 f+3 : 0.000001 f-3 : 0.000001 22 H s : 0.793034 s : 0.793034 pz : 0.068263 p : 0.241583 px : 0.080615 py : 0.092706 dz2 : 0.010326 d : 0.061578 dxz : 0.007376 dyz : 0.012996 dx2y2 : 0.016247 dxy : 0.014632 f0 : 0.000118 f : 0.001629 f+1 : 0.000141 f-1 : 0.000293 f+2 : 0.000166 f-2 : 0.000272 f+3 : 0.000256 f-3 : 0.000384 23 H s : 0.769549 s : 0.769549 pz : 0.065549 p : 0.234887 px : 0.117845 py : 0.051493 dz2 : 0.006855 d : 0.063707 dxz : 0.018560 dyz : 0.000945 dx2y2 : 0.016744 dxy : 0.020602 f0 : 0.000156 f : 0.001698 f+1 : 0.000287 f-1 : 0.000024 f+2 : 0.000320 f-2 : 0.000062 f+3 : 0.000336 f-3 : 0.000512 ***************************** * 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 6.1690 6.0000 -0.1690 3.8170 3.8170 -0.0000 1 C 6.1818 6.0000 -0.1818 3.7850 3.7850 -0.0000 2 C 6.2236 6.0000 -0.2236 3.6549 3.6549 0.0000 3 C 6.1444 6.0000 -0.1444 3.6649 3.6649 -0.0000 4 C 6.1414 6.0000 -0.1414 3.7757 3.7757 -0.0000 5 C 6.2422 6.0000 -0.2422 3.8606 3.8606 -0.0000 6 C 5.9288 6.0000 0.0712 3.6439 3.6439 0.0000 7 C 6.1296 6.0000 -0.1296 3.7957 3.7957 0.0000 8 C 6.2374 6.0000 -0.2374 3.8490 3.8490 -0.0000 9 C 6.1707 6.0000 -0.1707 3.7406 3.7406 -0.0000 10 H 0.8908 1.0000 0.1092 1.0190 1.0190 0.0000 11 H 0.8842 1.0000 0.1158 0.9973 0.9973 -0.0000 12 H 0.8778 1.0000 0.1222 0.9971 0.9971 0.0000 13 H 0.8696 1.0000 0.1304 1.0295 1.0295 -0.0000 14 H 0.8578 1.0000 0.1422 0.9906 0.9906 0.0000 15 H 0.9096 1.0000 0.0904 1.0593 1.0593 -0.0000 16 H 0.8942 1.0000 0.1058 1.0145 1.0145 -0.0000 17 H 0.9043 1.0000 0.0957 1.0425 1.0425 -0.0000 18 H 0.8863 1.0000 0.1137 1.0245 1.0245 -0.0000 19 H 0.9145 1.0000 0.0855 1.0271 1.0271 0.0000 20 H 0.8829 1.0000 0.1171 1.0063 1.0063 0.0000 21 H 0.9031 1.0000 0.0969 1.0421 1.0421 -0.0000 22 H 0.8867 1.0000 0.1133 1.0242 1.0242 -0.0000 23 H 0.8694 1.0000 0.1306 1.0116 1.0116 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9695 B( 0-C , 9-C ) : 1.7666 B( 0-C , 10-H ) : 1.0137 B( 1-C , 2-C ) : 0.8790 B( 1-C , 11-H ) : 0.9771 B( 1-C , 12-H ) : 0.9655 B( 2-C , 3-C ) : 0.7984 B( 2-C , 13-H ) : 0.9794 B( 2-C , 14-H ) : 0.9891 B( 3-C , 4-C ) : 1.0156 B( 3-C , 6-C ) : 0.7463 B( 3-C , 15-H ) : 0.9776 B( 4-C , 5-C ) : 1.7878 B( 4-C , 16-H ) : 0.9952 B( 5-C , 17-H ) : 1.0150 B( 5-C , 18-H ) : 1.0031 B( 6-C , 7-C ) : 0.9971 B( 6-C , 9-C ) : 0.9350 B( 6-C , 19-H ) : 0.9531 B( 7-C , 8-C ) : 1.7786 B( 7-C , 20-H ) : 0.9924 B( 8-C , 21-H ) : 1.0115 B( 8-C , 22-H ) : 1.0040 B( 9-C , 23-H ) : 1.0118 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 56 sec Total time .... 56.178 sec Sum of individual times .... 52.703 sec ( 93.8%) SCF preparation .... 0.623 sec ( 1.1%) Fock matrix formation .... 47.393 sec ( 84.4%) Startup .... 0.157 sec ( 0.3% of F) Split-RI-J .... 31.308 sec ( 66.1% of F) XC integration .... 18.718 sec ( 39.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.341 sec ( 7.2% of XC) Density eval. .... 6.957 sec ( 37.2% of XC) XC-Functional eval. .... 0.098 sec ( 0.5% of XC) XC-Potential eval. .... 9.532 sec ( 50.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.494 sec ( 0.9%) Total Energy calculation .... 0.193 sec ( 0.3%) Population analysis .... 0.195 sec ( 0.3%) Orbital Transformation .... 0.517 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.112 sec ( 3.8%) SOSCF solution .... 1.176 sec ( 2.1%) Finished LeanSCF after 56.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 151.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ( 24 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1381, 0.0428, -0.0202) 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 ( 0.3 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 19.8 sec) DFT XC-terms ... done ( 28.5 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 37 NV=1145 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 ( 1.2 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 6.4 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 57.3 sec) Property integrals calculated in 57.5 sec Maximum memory used throughout the entire PROPINT-calculation: 321.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.662150652424 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... 0.138085 0.042849 -0.020160 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 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 ... 1182 Dimension of the CPSCF-problem ... 42365 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 = 1.4602e-01 ( 1.8 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.5584e-03 ( 1.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.1210e-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: 185.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... 0.138085 0.042849 -0.020160 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 ( 24 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 : -389.6621506524243728 Eh Basis : AO X Y Z Electronic contribution: 1.677060268 0.776609046 -0.232152703 Nuclear contribution : -1.796021713 -0.557316396 0.262214014 ----------------------------------------- Total Dipole Moment : -0.118961445 0.219292650 0.030061311 ----------------------------------------- Magnitude (a.u.) : 0.251286239 Magnitude (Debye) : 0.638718861 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.055175 0.039383 0.024755 Rotational constants in MHz : 1654.102512 1180.685259 742.137443 Dipole components along the rotational axes: x,y,z [a.u.] : 0.217718 0.125019 -0.010680 x,y,z [Debye]: 0.553394 0.317773 -0.027145 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.6 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) : 265.540 2.043 -8.210 -1.982 262.852 12.078 -7.974 13.346 224.955 Paramagnetic contribution to the shielding tensor (ppm): -291.114 -61.879 17.003 -53.996 -241.969 -43.285 19.018 -46.467 -86.783 Total shielding tensor (ppm): -25.574 -59.837 8.793 -55.977 20.883 -31.207 11.044 -33.122 138.172 Diagonalized sT*s matrix: sDSO 269.039 264.484 219.824 iso= 251.116 sPSO -222.043 -328.121 -69.703 iso= -206.622 --------------- --------------- --------------- Total 46.996 -63.636 150.121 iso= 44.494 Orientation: X -0.6436673 0.7497398 0.1535665 Y 0.6891082 0.6550779 -0.3098432 Z 0.3328998 0.0936120 0.9383041 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.470 1.860 -0.689 -0.558 246.384 5.497 -0.589 7.719 229.852 Paramagnetic contribution to the shielding tensor (ppm): -91.514 5.119 5.076 4.602 -104.408 -12.089 2.809 -10.826 -80.042 Total shielding tensor (ppm): 153.956 6.979 4.387 4.043 141.976 -6.592 2.220 -3.108 149.810 Diagonalized sT*s matrix: sDSO 247.815 228.549 245.341 iso= 240.569 sPSO -110.602 -76.493 -88.868 iso= -91.988 --------------- --------------- --------------- Total 137.213 152.056 156.473 iso= 148.581 Orientation: X -0.3630839 -0.1183453 -0.9242102 Y 0.8369970 -0.4772501 -0.2677094 Z 0.4093973 0.8707621 -0.2723365 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.933 -4.903 4.338 -3.793 256.891 1.564 1.831 2.229 235.621 Paramagnetic contribution to the shielding tensor (ppm): -111.879 0.179 -0.204 6.834 -99.297 -2.966 -4.432 -2.921 -95.267 Total shielding tensor (ppm): 139.054 -4.724 4.135 3.041 157.594 -1.402 -2.601 -0.693 140.354 Diagonalized sT*s matrix: sDSO 246.073 240.524 256.848 iso= 247.815 sPSO -107.376 -99.914 -99.153 iso= -102.148 --------------- --------------- --------------- Total 138.697 140.609 157.695 iso= 145.667 Orientation: X -0.9136595 0.4050435 0.0341469 Y -0.0041748 0.0746512 -0.9972010 Z 0.4064589 0.9112447 0.0665148 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.161 3.047 -2.370 2.529 259.890 1.950 2.469 6.382 226.647 Paramagnetic contribution to the shielding tensor (ppm): -133.421 -3.491 6.299 3.099 -134.598 0.143 6.824 2.805 -94.477 Total shielding tensor (ppm): 124.741 -0.444 3.929 5.628 125.292 2.093 9.293 9.187 132.170 Diagonalized sT*s matrix: sDSO 247.132 254.462 243.103 iso= 248.233 sPSO -126.431 -131.811 -104.253 iso= -120.832 --------------- --------------- --------------- Total 120.701 122.651 138.850 iso= 127.401 Orientation: X 0.7660730 0.4501901 0.4587602 Y 0.2571933 -0.8688132 0.4231019 Z -0.5890533 0.2061369 0.7813602 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.723 18.635 1.206 16.230 264.844 -1.837 3.764 -8.053 260.088 Paramagnetic contribution to the shielding tensor (ppm): -170.117 -74.232 -60.896 -74.652 -204.559 -21.243 -58.331 -6.110 -321.455 Total shielding tensor (ppm): 86.606 -55.597 -59.690 -58.422 60.285 -23.080 -54.566 -14.163 -61.367 Diagonalized sT*s matrix: sDSO 278.005 261.668 241.982 iso= 260.552 sPSO -241.612 -350.587 -103.932 iso= -232.044 --------------- --------------- --------------- Total 36.393 -88.919 138.050 iso= 28.508 Orientation: X 0.4818095 0.3142787 -0.8179783 Y 0.8168458 0.1768327 0.5490839 Z -0.3172107 0.9327160 0.1715175 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 246.888 20.540 -1.497 17.365 256.566 -8.756 -0.925 -9.585 258.338 Paramagnetic contribution to the shielding tensor (ppm): -146.098 -72.914 -53.202 -70.504 -174.905 -22.010 -55.526 -23.876 -257.599 Total shielding tensor (ppm): 100.790 -52.374 -54.698 -53.139 81.662 -30.766 -56.451 -33.461 0.740 Diagonalized sT*s matrix: sDSO 255.505 274.517 231.770 iso= 253.931 sPSO -300.777 -195.104 -82.719 iso= -192.867 --------------- --------------- --------------- Total -45.273 79.413 149.051 iso= 61.064 Orientation: X 0.4268328 -0.3871352 0.8172760 Y 0.3575591 -0.7578493 -0.5457252 Z 0.8306414 0.5251579 -0.1850513 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.344 0.735 -5.300 5.103 255.399 -0.267 -0.547 -6.848 224.550 Paramagnetic contribution to the shielding tensor (ppm): -127.826 -2.837 9.978 -9.120 -135.721 -12.540 6.606 -2.449 -95.386 Total shielding tensor (ppm): 125.518 -2.102 4.677 -4.017 119.678 -12.807 6.059 -9.297 129.163 Diagonalized sT*s matrix: sDSO 242.671 254.101 236.521 iso= 244.431 sPSO -130.290 -131.344 -97.300 iso= -119.644 --------------- --------------- --------------- Total 112.381 122.757 139.221 iso= 124.787 Orientation: X -0.0368296 0.9094788 0.4141159 Y 0.8331520 0.2567712 -0.4898228 Z 0.5518165 -0.3269815 0.7671908 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.778 -15.867 0.481 -11.462 268.077 2.400 3.127 8.805 258.234 Paramagnetic contribution to the shielding tensor (ppm): -153.890 68.521 -58.519 65.972 -218.735 29.786 -56.044 14.365 -317.103 Total shielding tensor (ppm): 97.888 52.654 -58.038 54.510 49.342 32.187 -52.917 23.170 -58.868 Diagonalized sT*s matrix: sDSO 276.385 258.717 242.986 iso= 259.363 sPSO -237.234 -347.693 -104.801 iso= -229.909 --------------- --------------- --------------- Total 39.152 -88.976 138.185 iso= 29.454 Orientation: X -0.3922266 0.3115319 -0.8655092 Y 0.8562893 -0.2200771 -0.4672631 Z 0.3360461 0.9243992 0.1804414 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 242.707 -18.733 -0.581 -15.569 259.442 9.693 -0.850 9.430 257.819 Paramagnetic contribution to the shielding tensor (ppm): -132.281 69.270 -50.265 65.885 -188.381 27.164 -51.623 29.790 -259.367 Total shielding tensor (ppm): 110.426 50.538 -50.846 50.316 71.061 36.858 -52.473 39.220 -1.548 Diagonalized sT*s matrix: sDSO 254.294 274.135 231.539 iso= 253.323 sPSO -301.515 -195.673 -82.842 iso= -193.343 --------------- --------------- --------------- Total -47.221 78.461 148.698 iso= 59.979 Orientation: X 0.3857932 0.3246324 0.8635841 Y -0.3958919 -0.7872349 0.4727905 Z 0.8333266 -0.5242853 -0.1751905 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.069 4.876 -6.664 5.465 271.892 12.067 -9.715 10.828 232.244 Paramagnetic contribution to the shielding tensor (ppm): -313.913 -43.268 32.271 -51.909 -220.158 -33.306 37.779 -33.377 -107.137 Total shielding tensor (ppm): -51.845 -38.392 25.607 -46.444 51.734 -21.239 28.064 -22.549 125.107 Diagonalized sT*s matrix: sDSO 274.449 264.821 226.934 iso= 255.402 sPSO -226.088 -326.808 -88.313 iso= -213.736 --------------- --------------- --------------- Total 48.360 -61.986 138.622 iso= 41.665 Orientation: X -0.0367992 0.9708073 0.2370209 Y 0.9392781 0.1145771 -0.3234635 Z 0.3411779 -0.2107254 0.9160745 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.578 11.835 0.309 7.702 38.565 5.281 -0.849 6.283 15.064 Paramagnetic contribution to the shielding tensor (ppm): -6.816 -12.536 -0.949 -8.127 -12.235 -4.364 0.314 -5.478 8.596 Total shielding tensor (ppm): 25.763 -0.701 -0.640 -0.425 26.330 0.918 -0.535 0.805 23.660 Diagonalized sT*s matrix: sDSO 13.386 43.009 29.813 iso= 28.736 sPSO 9.949 -17.592 -2.811 iso= -3.485 --------------- --------------- --------------- Total 23.335 25.417 27.002 iso= 25.251 Orientation: X 0.1751614 -0.8445674 0.5059884 Y -0.2430626 -0.5351216 -0.8090522 Z 0.9540645 0.0187278 -0.2990154 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.321 -5.354 0.664 -7.349 38.551 -3.863 -2.571 -1.670 22.108 Paramagnetic contribution to the shielding tensor (ppm): 3.832 3.484 0.083 5.820 -3.857 3.193 3.752 0.125 3.017 Total shielding tensor (ppm): 27.154 -1.869 0.747 -1.529 34.694 -0.669 1.182 -1.545 25.125 Diagonalized sT*s matrix: sDSO 22.840 20.281 40.860 iso= 27.994 sPSO 1.882 6.747 -5.637 iso= 0.997 --------------- --------------- --------------- Total 24.722 27.028 35.223 iso= 28.991 Orientation: X -0.3369513 -0.9162000 0.2168903 Y 0.0402244 -0.2441593 -0.9689005 Z 0.9406625 -0.3177480 0.1191234 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.154 0.167 -4.230 -3.113 26.826 3.920 -1.211 4.859 34.629 Paramagnetic contribution to the shielding tensor (ppm): 1.645 -0.556 2.698 3.244 0.339 -1.025 -0.841 -1.642 -1.945 Total shielding tensor (ppm): 26.798 -0.389 -1.532 0.131 27.165 2.895 -2.052 3.216 32.684 Diagonalized sT*s matrix: sDSO 24.936 24.308 37.366 iso= 28.870 sPSO 0.508 2.478 -2.948 iso= 0.013 --------------- --------------- --------------- Total 25.444 26.785 34.419 iso= 28.883 Orientation: X -0.5038779 0.8352779 -0.2200408 Y 0.7416723 0.5489522 0.3854525 Z -0.4427519 -0.0310228 0.8961073 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.029 -2.508 3.936 -1.814 28.974 -3.506 -1.077 -6.510 36.083 Paramagnetic contribution to the shielding tensor (ppm): -2.610 1.683 -0.658 0.685 0.248 1.800 4.144 5.343 -3.820 Total shielding tensor (ppm): 27.419 -0.825 3.278 -1.128 29.223 -1.706 3.067 -1.167 32.263 Diagonalized sT*s matrix: sDSO 30.051 26.493 38.542 iso= 31.695 sPSO -4.220 2.177 -4.139 iso= -2.061 --------------- --------------- --------------- Total 25.831 28.670 34.404 iso= 29.635 Orientation: X -0.9014629 0.0650602 0.4279390 Y -0.0791936 0.9471633 -0.3108216 Z 0.4255502 0.3140842 0.8486803 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.962 -4.710 -5.441 -4.775 25.216 0.348 -3.987 -1.299 25.355 Paramagnetic contribution to the shielding tensor (ppm): -9.049 3.858 3.587 4.374 3.608 0.456 2.015 2.410 0.205 Total shielding tensor (ppm): 33.912 -0.852 -1.853 -0.401 28.824 0.804 -1.973 1.111 25.560 Diagonalized sT*s matrix: sDSO 24.823 23.662 45.049 iso= 31.178 sPSO 0.150 5.213 -10.599 iso= -1.746 --------------- --------------- --------------- Total 24.973 28.874 34.450 iso= 29.432 Orientation: X 0.1891246 0.1889894 -0.9635948 Y -0.2053582 0.9672173 0.1493943 Z 0.9602395 0.1696280 0.2217351 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.534 2.117 -0.222 -0.806 34.558 -1.237 2.674 3.017 37.837 Paramagnetic contribution to the shielding tensor (ppm): -9.204 -2.473 0.125 1.193 -5.376 0.045 -3.856 -4.999 -6.664 Total shielding tensor (ppm): 27.330 -0.356 -0.097 0.387 29.182 -1.193 -1.183 -1.982 31.172 Diagonalized sT*s matrix: sDSO 37.359 35.436 36.133 iso= 36.309 sPSO -10.173 -7.055 -4.015 iso= -7.081 --------------- --------------- --------------- Total 27.186 28.380 32.118 iso= 29.228 Orientation: X 0.9601227 -0.2480469 -0.1289853 Y 0.1589676 0.8638691 -0.4779744 Z 0.2299865 0.4384096 0.8688517 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.850 3.758 4.589 5.190 30.060 0.748 4.936 -3.912 41.885 Paramagnetic contribution to the shielding tensor (ppm): -4.342 -2.326 -5.040 -3.589 -2.808 -1.006 -4.706 4.539 -18.974 Total shielding tensor (ppm): 26.509 1.433 -0.451 1.601 27.252 -0.258 0.230 0.627 22.911 Diagonalized sT*s matrix: sDSO 42.546 25.531 34.719 iso= 34.265 sPSO -19.652 -0.195 -6.276 iso= -8.708 --------------- --------------- --------------- Total 22.894 25.335 28.443 iso= 25.557 Orientation: X 0.0632596 -0.7838559 -0.6177120 Y -0.0536025 0.6153896 -0.7863984 Z 0.9965566 0.0828582 -0.0030873 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.193 5.546 0.770 4.082 28.332 -3.966 1.234 -2.722 41.386 Paramagnetic contribution to the shielding tensor (ppm): 0.011 -4.226 -3.606 -2.943 -0.841 0.386 -2.891 0.959 -16.544 Total shielding tensor (ppm): 26.205 1.320 -2.836 1.139 27.492 -3.580 -1.658 -1.764 24.841 Diagonalized sT*s matrix: sDSO 37.064 21.943 36.905 iso= 31.970 sPSO -14.440 3.575 -6.509 iso= -5.791 --------------- --------------- --------------- Total 22.624 25.518 30.396 iso= 26.179 Orientation: X 0.4130114 0.7740071 0.4799319 Y 0.3741656 -0.6246584 0.6854210 Z 0.8303142 -0.1035127 -0.5475979 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.081 14.498 4.415 15.010 31.701 1.582 5.276 0.719 27.437 Paramagnetic contribution to the shielding tensor (ppm): 0.348 -12.649 -5.203 -12.913 -3.813 -2.525 -7.087 -3.053 -3.391 Total shielding tensor (ppm): 26.429 1.849 -0.788 2.097 27.888 -0.943 -1.811 -2.334 24.046 Diagonalized sT*s matrix: sDSO 31.738 13.602 39.879 iso= 28.406 sPSO -8.431 11.461 -9.886 iso= -2.285 --------------- --------------- --------------- Total 23.307 25.063 29.993 iso= 26.121 Orientation: X 0.2368567 0.8000730 0.5511643 Y 0.2182634 -0.5966257 0.7722686 Z 0.9467101 -0.0626180 -0.3159415 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.601 0.618 -0.676 4.536 33.867 1.779 -0.413 -2.545 36.797 Paramagnetic contribution to the shielding tensor (ppm): -6.648 -0.620 -0.003 -5.508 -5.901 -1.056 -0.484 4.727 -6.057 Total shielding tensor (ppm): 26.953 -0.002 -0.679 -0.972 27.966 0.723 -0.897 2.182 30.741 Diagonalized sT*s matrix: sDSO 34.950 33.612 35.703 iso= 34.755 sPSO -8.210 -6.237 -4.159 iso= -6.202 --------------- --------------- --------------- Total 26.740 27.375 31.544 iso= 28.553 Orientation: X 0.9543299 -0.2223500 -0.1995367 Y 0.2866291 0.8697882 0.4016369 Z 0.0842507 -0.4404871 0.8937969 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.249 -3.166 4.081 -2.584 30.945 -0.922 6.579 3.470 41.077 Paramagnetic contribution to the shielding tensor (ppm): -2.398 1.386 -4.575 0.794 -3.674 1.832 -6.449 -4.117 -18.079 Total shielding tensor (ppm): 26.852 -1.780 -0.494 -1.790 27.271 0.911 0.130 -0.647 22.999 Diagonalized sT*s matrix: sDSO 41.474 26.996 32.802 iso= 33.757 sPSO -18.483 -1.730 -3.937 iso= -8.050 --------------- --------------- --------------- Total 22.991 25.266 28.865 iso= 25.707 Orientation: X 0.0466282 -0.7468566 0.6633484 Y -0.0288554 -0.6648006 -0.7464633 Z 0.9984955 0.0156650 -0.0525493 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.097 -5.115 1.003 -3.252 28.821 4.130 0.073 2.378 40.961 Paramagnetic contribution to the shielding tensor (ppm): 2.174 3.890 -3.643 2.243 -1.460 -0.348 -1.663 -0.440 -16.059 Total shielding tensor (ppm): 26.270 -1.225 -2.639 -1.009 27.362 3.782 -1.590 1.938 24.901 Diagonalized sT*s matrix: sDSO 35.788 21.570 36.521 iso= 31.293 sPSO -13.204 4.016 -6.157 iso= -5.115 --------------- --------------- --------------- Total 22.584 25.586 30.363 iso= 26.178 Orientation: X 0.3603688 -0.8096305 0.4632848 Y -0.4334086 -0.5851180 -0.6854151 Z 0.8260092 0.0462106 -0.5617591 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.253 -13.438 3.827 -13.824 34.179 -1.777 5.197 -0.986 26.844 Paramagnetic contribution to the shielding tensor (ppm): 2.930 11.809 -4.614 11.908 -6.128 2.890 -6.854 3.538 -2.823 Total shielding tensor (ppm): 26.184 -1.629 -0.786 -1.915 28.051 1.113 -1.657 2.552 24.021 Diagonalized sT*s matrix: sDSO 31.181 13.814 39.281 iso= 28.092 sPSO -7.981 11.304 -9.344 iso= -2.007 --------------- --------------- --------------- Total 23.200 25.118 29.937 iso= 26.085 Orientation: X 0.2137335 -0.8420994 0.4951632 Y -0.2598395 -0.5376227 -0.8021504 Z 0.9417013 0.0427835 -0.3337187 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.899 -0.019 -5.994 5.204 28.888 1.931 -6.521 2.798 19.405 Paramagnetic contribution to the shielding tensor (ppm): -20.043 0.910 5.477 -5.661 -1.077 -0.860 6.033 -2.404 4.447 Total shielding tensor (ppm): 24.856 0.890 -0.517 -0.457 27.811 1.071 -0.487 0.395 23.853 Diagonalized sT*s matrix: sDSO 17.887 45.796 29.509 iso= 31.064 sPSO 5.623 -20.733 -1.563 iso= -5.557 --------------- --------------- --------------- Total 23.510 25.063 27.947 iso= 25.507 Orientation: X 0.3718377 -0.9278607 -0.0284836 Y -0.1748545 -0.0398721 -0.9837866 Z 0.9116812 0.3707894 -0.1770666 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 44.494 158.441 1 C 148.581 11.838 2 C 145.667 18.042 3 C 127.401 17.174 4 C 28.508 164.313 5 C 61.064 131.981 6 C 124.787 21.652 7 C 29.454 163.097 8 C 59.979 133.077 9 C 41.665 145.435 10 H 25.251 2.626 11 H 28.991 9.348 12 H 28.883 8.304 13 H 29.635 7.153 14 H 29.432 7.526 15 H 29.228 4.334 16 H 25.557 4.328 17 H 26.179 6.325 18 H 26.121 5.808 19 H 28.553 4.486 20 H 25.707 4.737 21 H 26.178 6.278 22 H 26.085 5.778 23 H 25.507 3.660 NMR shielding tensor and spin rotation calculation done in 2.7 sec Maximum memory used throughout the entire PROP-calculation: 143.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 131.241 sec (= 2.187 min) Startup calculation ... 4.331 sec (= 0.072 min) 3.3 % SCF iterations ... 58.374 sec (= 0.973 min) 44.5 % Property integrals ... 58.357 sec (= 0.973 min) 44.5 % SCF Response ... 6.513 sec (= 0.109 min) 5.0 % Property calculations ... 3.667 sec (= 0.061 min) 2.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 11 seconds 913 msec