***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:25:42 2026 * Host name: algochem-pc1 * Process ID: 19475 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.101141 -0.524119 -0.011337 C 1.718989 -0.896159 0.450258 C 0.628647 0.148166 0.220579 C -0.763909 -0.290049 0.716077 C -1.253879 -1.513613 -0.017114 C -1.640415 -2.664574 0.560055 C -1.784377 0.884051 0.625665 C -2.060651 1.376570 -0.766937 C -1.731802 2.592548 -1.237789 C 3.466893 0.615865 -0.624733 H 3.878534 -1.286474 0.182970 H 1.766113 -1.155133 1.534535 H 1.427657 -1.854910 -0.038170 H 0.565067 0.398259 -0.861166 H 0.905516 1.096472 0.731536 H -0.682465 -0.553310 1.794800 H -1.287465 -1.432857 -1.120273 H -1.996508 -3.520320 -0.034856 H -1.614587 -2.792903 1.655820 H -2.736057 0.540774 1.087960 H -1.405261 1.723919 1.246840 H -2.574222 0.669564 -1.444463 H -1.963631 2.895291 -2.271054 H -1.222123 3.335604 -0.600713 H 4.511336 0.788452 -0.927201 H 2.747464 1.418883 -0.851288 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 2 C 6.0000 0 12.011 1.187971 0.279993 0.416834 3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189 4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336 7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301 8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082 9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574 10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763 11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851 12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 14 H 1.0000 0 1.008 1.711177 2.072032 1.382403 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680 16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009 17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868 18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946 20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186 21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639 22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670 23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503937451069 0.00000000 0.00000000 C 2 1 0 1.527158415368 116.15663914 0.00000000 C 3 2 1 1.541675344346 113.71539253 180.08367689 C 4 3 2 1.508226940973 111.57981308 297.84312768 C 5 4 3 1.344338260029 125.39857444 124.37855845 C 4 3 2 1.558216954974 111.02189536 172.48925418 C 7 4 3 1.502745027888 114.90552039 63.63284876 C 8 7 4 1.344784654578 125.16029588 246.22171789 C 1 2 3 1.345211023809 126.83157141 358.61859188 H 1 2 3 1.106019996529 114.93087719 178.83873884 H 2 1 3 1.115770951755 108.47335875 236.10999533 H 2 1 3 1.114737514130 108.57003949 124.02022477 H 3 2 1 1.112097644128 109.93132735 57.61879684 H 3 2 1 1.112213005070 109.64758233 301.91676048 H 4 3 2 1.113365523979 108.21222771 56.07809590 H 5 4 3 1.106620680366 115.80214506 304.46853223 H 6 5 4 1.101373024495 121.75396361 179.50691886 H 6 5 4 1.103556230126 121.27404790 359.52228636 H 7 4 3 1.112317665127 107.67781223 185.55008790 H 7 4 3 1.111290051924 108.27673996 300.94815494 H 8 7 4 1.105736920227 116.33736823 66.13337029 H 9 8 7 1.101378486041 121.70554940 180.08755626 H 9 8 7 1.103526498075 121.30946450 359.65898487 H 10 1 2 1.100969728849 121.06754011 180.26226531 H 10 1 2 1.101700123623 122.26993641 0.17852650 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842029905069 0.00000000 0.00000000 C 2 1 0 2.885911168159 116.15663914 0.00000000 C 3 2 1 2.913344188233 113.71539253 180.08367689 C 4 3 2 2.850135866241 111.57981308 297.84312768 C 5 4 3 2.540431142807 125.39857444 124.37855845 C 4 3 2 2.944603302133 111.02189536 172.48925418 C 7 4 3 2.839776551819 114.90552039 63.63284876 C 8 7 4 2.541274706253 125.16029588 246.22171789 C 1 2 3 2.542080427330 126.83157141 358.61859188 H 1 2 3 2.090074892081 114.93087719 178.83873884 H 2 1 3 2.108501527002 108.47335875 236.10999533 H 2 1 3 2.106548612914 108.57003949 124.02022477 H 3 2 1 2.101559981580 109.93132735 57.61879684 H 3 2 1 2.101777982167 109.64758233 301.91676048 H 4 3 2 2.103955927271 108.21222771 56.07809590 H 5 4 3 2.091210020025 115.80214506 304.46853223 H 6 5 4 2.081293387585 121.75396361 179.50691886 H 6 5 4 2.085419048321 121.27404790 359.52228636 H 7 4 3 2.101975761013 107.67781223 185.55008790 H 7 4 3 2.100033853487 108.27673996 300.94815494 H 8 7 4 2.089539955394 116.33736823 66.13337029 H 9 8 7 2.081303708411 121.70554940 180.08755626 H 9 8 7 2.085362862886 121.30946450 359.65898487 H 10 1 2 2.080531269262 121.06754011 180.26226531 H 10 1 2 2.081911515354 122.26993641 0.17852650 --------------------- 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 ... 53524 Total number of primitive shell pairs ... 176204 Primitive shell pairs kept ... 95682 la=0 lb=0: 5777 shell pairs la=1 lb=0: 13372 shell pairs la=1 lb=1: 7394 shell pairs la=2 lb=0: 6693 shell pairs la=2 lb=1: 7280 shell pairs la=2 lb=2: 1842 shell pairs la=3 lb=0: 3190 shell pairs la=3 lb=1: 3292 shell pairs la=3 lb=2: 1651 shell pairs la=3 lb=3: 383 shell pairs la=4 lb=0: 916 shell pairs la=4 lb=1: 991 shell pairs la=4 lb=2: 483 shell pairs la=4 lb=3: 222 shell pairs la=4 lb=4: 38 shell pairs Checking whether 4 symmetric matrices of dimension 1248 fit in memory :Max Core in MB = 4096.00 MB in use = 74.58 MB left = 4021.42 MB needed = 23.78 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272790558576 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.923e-06 Time for diagonalization ... 0.176 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.104 sec Total time needed ... 0.293 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 ... 116428 Total number of batches ... 1831 Average number of points per batch ... 63 Average number of grid points per atom ... 4478 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 136.1 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 .... 499.2727905586 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 = 75.992552430 EX = -55.732100103 EC = -2.450594696 EX+EC = -58.182694799 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 ( 1.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.5 sec Maximum memory used throughout the entire GUESS-calculation: 131.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -390.5687010207460617 0.00e+00 1.00e-03 2.16e-02 1.69e-01 0.700 8.6 2 -390.7093460007645263 -1.41e-01 7.33e-04 1.42e-02 8.31e-02 0.700 8.1 ***Turning on AO-DIIS*** 3 -390.7631369748605721 -5.38e-02 4.17e-04 9.98e-03 2.80e-02 0.700 7.4 4 -390.7936172884692496 -3.05e-02 9.55e-04 2.88e-02 1.46e-02 0.000 8.0 5 -390.8609589141283323 -6.73e-02 1.09e-04 2.00e-03 6.38e-03 0.000 7.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.8614990427473685 -5.40e-04 4.55e-05 7.38e-04 1.44e-03 6.6 *** Restarting incremental Fock matrix formation *** 7 -390.8615376280854434 -3.86e-05 5.94e-05 1.48e-03 5.11e-04 7.9 8 -390.8615206464581888 1.70e-05 1.52e-05 6.14e-04 1.53e-03 5.8 9 -390.8615449228104808 -2.43e-05 1.05e-05 2.08e-04 1.02e-04 6.7 10 -390.8615445844543501 3.38e-07 3.41e-06 9.12e-05 5.87e-05 6.5 11 -390.8615453949885250 -8.11e-07 2.09e-06 5.97e-05 2.81e-05 6.4 12 -390.8615454748971842 -7.99e-08 9.92e-07 2.80e-05 5.69e-05 6.1 13 -390.8615453098859689 1.65e-07 1.84e-06 9.55e-05 3.55e-06 5.9 14 -390.8615453433955054 -3.35e-08 9.02e-07 3.19e-05 3.43e-06 5.4 15 -390.8615455305600790 -1.87e-07 1.71e-06 6.45e-05 1.16e-06 5.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.86154544433987 Eh -10635.88337 eV Components: Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV Electronic Energy : -890.13433600291580 Eh -24221.78669 eV One Electron Energy: -1514.54297984753953 Eh -41212.80970 eV Two Electron Energy: 624.40864384462373 Eh 16991.02301 eV Virial components: Potential Energy : -779.42376660171658 Eh -21209.19894 eV Kinetic Energy : 388.56222115737671 Eh 10573.31557 eV Virial Ratio : 2.00591751889855 DFT components: N(Alpha) : 38.000132295692 electrons N(Beta) : 38.000132295692 electrons N(Total) : 76.000264591385 electrons E(X) : -57.776827657907 Eh E(C) : -2.451127650877 Eh E(XC) : -60.227955308784 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8716e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.4491e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7098e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4420e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1602e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.2772e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.004456 -272.2351 1 2.0000 -9.998520 -272.0735 2 2.0000 -9.995773 -271.9988 3 2.0000 -9.995693 -271.9966 4 2.0000 -9.993194 -271.9286 5 2.0000 -9.992291 -271.9041 6 2.0000 -9.989573 -271.8301 7 2.0000 -9.988318 -271.7959 8 2.0000 -9.986835 -271.7556 9 2.0000 -9.980326 -271.5785 10 2.0000 -0.773529 -21.0488 11 2.0000 -0.734888 -19.9973 12 2.0000 -0.714864 -19.4525 13 2.0000 -0.678199 -18.4547 14 2.0000 -0.647715 -17.6252 15 2.0000 -0.597673 -16.2635 16 2.0000 -0.558396 -15.1947 17 2.0000 -0.526430 -14.3249 18 2.0000 -0.492464 -13.4006 19 2.0000 -0.489526 -13.3207 20 2.0000 -0.433540 -11.7972 21 2.0000 -0.424152 -11.5418 22 2.0000 -0.420777 -11.4499 23 2.0000 -0.407607 -11.0915 24 2.0000 -0.391699 -10.6587 25 2.0000 -0.386607 -10.5201 26 2.0000 -0.361109 -9.8263 27 2.0000 -0.358522 -9.7559 28 2.0000 -0.344859 -9.3841 29 2.0000 -0.331301 -9.0152 30 2.0000 -0.320724 -8.7273 31 2.0000 -0.310067 -8.4373 32 2.0000 -0.292731 -7.9656 33 2.0000 -0.290496 -7.9048 34 2.0000 -0.288042 -7.8380 35 2.0000 -0.241353 -6.5675 36 2.0000 -0.229149 -6.2355 37 2.0000 -0.223203 -6.0737 38 0.0000 -0.031244 -0.8502 39 0.0000 -0.028319 -0.7706 40 0.0000 -0.017530 -0.4770 41 0.0000 -0.001772 -0.0482 42 0.0000 0.003197 0.0870 43 0.0000 0.005582 0.1519 44 0.0000 0.010619 0.2890 45 0.0000 0.026411 0.7187 46 0.0000 0.030183 0.8213 47 0.0000 0.033284 0.9057 48 0.0000 0.035992 0.9794 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.094589 1 C : -0.242907 2 C : -0.196175 3 C : -0.077145 4 C : -0.154862 5 C : -0.257345 6 C : -0.136937 7 C : -0.143426 8 C : -0.254654 9 C : -0.280327 10 H : 0.102534 11 H : 0.114125 12 H : 0.143949 13 H : 0.142393 14 H : 0.134851 15 H : 0.117291 16 H : 0.118031 17 H : 0.117545 18 H : 0.099112 19 H : 0.110396 20 H : 0.091891 21 H : 0.103415 22 H : 0.117282 23 H : 0.101868 24 H : 0.127415 25 H : 0.096269 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.202523 s : 3.202523 pz : 0.934359 p : 2.804774 px : 0.932932 py : 0.937484 dz2 : 0.016447 d : 0.078694 dxz : 0.012790 dyz : 0.012520 dx2y2 : 0.009792 dxy : 0.027145 f0 : 0.000485 f : 0.008022 f+1 : 0.000991 f-1 : 0.001192 f+2 : 0.001138 f-2 : 0.001143 f+3 : 0.001507 f-3 : 0.001565 g0 : 0.000046 g : 0.000575 g+1 : 0.000023 g-1 : 0.000039 g+2 : 0.000072 g-2 : 0.000044 g+3 : 0.000078 g-3 : 0.000073 g+4 : 0.000114 g-4 : 0.000086 1 C s : 3.394337 s : 3.394337 pz : 0.988194 p : 2.741580 px : 0.790069 py : 0.963318 dz2 : 0.025729 d : 0.099403 dxz : 0.015939 dyz : 0.018191 dx2y2 : 0.024396 dxy : 0.015148 f0 : 0.000914 f : 0.007126 f+1 : 0.000982 f-1 : 0.000468 f+2 : 0.000808 f-2 : 0.001082 f+3 : 0.001564 f-3 : 0.001308 g0 : 0.000072 g : 0.000461 g+1 : 0.000039 g-1 : 0.000058 g+2 : 0.000019 g-2 : 0.000032 g+3 : 0.000041 g-3 : 0.000036 g+4 : 0.000074 g-4 : 0.000090 2 C s : 3.308459 s : 3.308459 pz : 1.068695 p : 2.768276 px : 0.746103 py : 0.953478 dz2 : 0.030539 d : 0.111741 dxz : 0.013878 dyz : 0.021734 dx2y2 : 0.029676 dxy : 0.015914 f0 : 0.000818 f : 0.007254 f+1 : 0.001059 f-1 : 0.000462 f+2 : 0.000851 f-2 : 0.001087 f+3 : 0.001519 f-3 : 0.001458 g0 : 0.000073 g : 0.000445 g+1 : 0.000037 g-1 : 0.000057 g+2 : 0.000018 g-2 : 0.000034 g+3 : 0.000035 g-3 : 0.000037 g+4 : 0.000072 g-4 : 0.000083 3 C s : 3.310112 s : 3.310112 pz : 0.994179 p : 2.640006 px : 0.823915 py : 0.821912 dz2 : 0.030826 d : 0.117663 dxz : 0.019414 dyz : 0.023420 dx2y2 : 0.024658 dxy : 0.019345 f0 : 0.000974 f : 0.008847 f+1 : 0.001003 f-1 : 0.001081 f+2 : 0.000935 f-2 : 0.001272 f+3 : 0.001623 f-3 : 0.001959 g0 : 0.000071 g : 0.000516 g+1 : 0.000037 g-1 : 0.000066 g+2 : 0.000030 g-2 : 0.000044 g+3 : 0.000055 g-3 : 0.000045 g+4 : 0.000085 g-4 : 0.000081 4 C s : 3.200123 s : 3.200123 pz : 1.004810 p : 2.860077 px : 0.938948 py : 0.916320 dz2 : 0.030318 d : 0.085768 dxz : 0.006053 dyz : 0.008057 dx2y2 : 0.018385 dxy : 0.022955 f0 : 0.000995 f : 0.008317 f+1 : 0.000341 f-1 : 0.002075 f+2 : 0.001147 f-2 : 0.001061 f+3 : 0.001238 f-3 : 0.001459 g0 : 0.000111 g : 0.000577 g+1 : 0.000019 g-1 : 0.000080 g+2 : 0.000042 g-2 : 0.000031 g+3 : 0.000092 g-3 : 0.000093 g+4 : 0.000069 g-4 : 0.000040 5 C s : 3.272175 s : 3.272175 pz : 1.007560 p : 2.918548 px : 0.963400 py : 0.947588 dz2 : 0.017619 d : 0.060560 dxz : 0.004272 dyz : 0.016959 dx2y2 : 0.010325 dxy : 0.011385 f0 : 0.000737 f : 0.005593 f+1 : 0.000163 f-1 : 0.001140 f+2 : 0.000840 f-2 : 0.000781 f+3 : 0.001013 f-3 : 0.000919 g0 : 0.000095 g : 0.000468 g+1 : 0.000014 g-1 : 0.000066 g+2 : 0.000032 g-2 : 0.000022 g+3 : 0.000084 g-3 : 0.000067 g+4 : 0.000052 g-4 : 0.000035 6 C s : 3.260255 s : 3.260255 pz : 0.926504 p : 2.775667 px : 0.932768 py : 0.916395 dz2 : 0.011859 d : 0.093629 dxz : 0.020518 dyz : 0.026895 dx2y2 : 0.020055 dxy : 0.014302 f0 : 0.001241 f : 0.006935 f+1 : 0.000980 f-1 : 0.000868 f+2 : 0.000773 f-2 : 0.001208 f+3 : 0.000831 f-3 : 0.001035 g0 : 0.000073 g : 0.000451 g+1 : 0.000056 g-1 : 0.000070 g+2 : 0.000029 g-2 : 0.000055 g+3 : 0.000038 g-3 : 0.000027 g+4 : 0.000041 g-4 : 0.000063 7 C s : 3.218375 s : 3.218375 pz : 0.947411 p : 2.828554 px : 0.963766 py : 0.917377 dz2 : 0.009613 d : 0.087950 dxz : 0.017058 dyz : 0.029324 dx2y2 : 0.013552 dxy : 0.018403 f0 : 0.001217 f : 0.007972 f+1 : 0.000998 f-1 : 0.001622 f+2 : 0.001096 f-2 : 0.001038 f+3 : 0.001018 f-3 : 0.000984 g0 : 0.000086 g : 0.000575 g+1 : 0.000035 g-1 : 0.000095 g+2 : 0.000051 g-2 : 0.000061 g+3 : 0.000078 g-3 : 0.000053 g+4 : 0.000070 g-4 : 0.000044 8 C s : 3.257398 s : 3.257398 pz : 1.014424 p : 2.929669 px : 0.976828 py : 0.938416 dz2 : 0.015507 d : 0.061493 dxz : 0.005753 dyz : 0.019679 dx2y2 : 0.008230 dxy : 0.012324 f0 : 0.000562 f : 0.005624 f+1 : 0.000442 f-1 : 0.000985 f+2 : 0.000880 f-2 : 0.000759 f+3 : 0.001044 f-3 : 0.000951 g0 : 0.000060 g : 0.000470 g+1 : 0.000020 g-1 : 0.000079 g+2 : 0.000036 g-2 : 0.000036 g+3 : 0.000076 g-3 : 0.000052 g+4 : 0.000069 g-4 : 0.000042 9 C s : 3.247861 s : 3.247861 pz : 0.976899 p : 2.966976 px : 1.034202 py : 0.955875 dz2 : 0.009603 d : 0.059403 dxz : 0.007099 dyz : 0.008635 dx2y2 : 0.016151 dxy : 0.017916 f0 : 0.000520 f : 0.005617 f+1 : 0.000467 f-1 : 0.001144 f+2 : 0.000847 f-2 : 0.000866 f+3 : 0.000953 f-3 : 0.000820 g0 : 0.000034 g : 0.000471 g+1 : 0.000019 g-1 : 0.000038 g+2 : 0.000053 g-2 : 0.000033 g+3 : 0.000080 g-3 : 0.000055 g+4 : 0.000092 g-4 : 0.000067 10 H s : 0.848808 s : 0.848808 pz : 0.015512 p : 0.043553 px : 0.014566 py : 0.013475 dz2 : 0.000657 d : 0.005024 dxz : 0.000642 dyz : 0.000766 dx2y2 : 0.001576 dxy : 0.001383 f0 : 0.000005 f : 0.000081 f+1 : 0.000012 f-1 : 0.000012 f+2 : -0.000000 f-2 : 0.000008 f+3 : 0.000019 f-3 : 0.000026 11 H s : 0.838156 s : 0.838156 pz : 0.010977 p : 0.042090 px : 0.015688 py : 0.015425 dz2 : 0.001422 d : 0.005544 dxz : 0.001829 dyz : 0.001809 dx2y2 : 0.000153 dxy : 0.000330 f0 : 0.000055 f : 0.000085 f+1 : 0.000001 f-1 : 0.000026 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.807409 s : 0.807409 pz : 0.013968 p : 0.042891 px : 0.015886 py : 0.013037 dz2 : 0.001177 d : 0.005665 dxz : 0.000363 dyz : 0.001120 dx2y2 : 0.001417 dxy : 0.001588 f0 : 0.000017 f : 0.000087 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000025 f-2 : 0.000011 f+3 : 0.000018 f-3 : 0.000012 13 H s : 0.806473 s : 0.806473 pz : 0.015716 p : 0.045513 px : 0.014765 py : 0.015033 dz2 : 0.001714 d : 0.005536 dxz : 0.001567 dyz : 0.001690 dx2y2 : 0.000150 dxy : 0.000415 f0 : 0.000057 f : 0.000084 f+1 : 0.000000 f-1 : 0.000024 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.815761 s : 0.815761 pz : 0.012154 p : 0.043710 px : 0.016741 py : 0.014815 dz2 : 0.001178 d : 0.005594 dxz : 0.000429 dyz : 0.001033 dx2y2 : 0.001251 dxy : 0.001703 f0 : 0.000017 f : 0.000084 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000026 f-2 : 0.000010 f+3 : 0.000016 f-3 : 0.000011 15 H s : 0.825419 s : 0.825419 pz : 0.019848 p : 0.050392 px : 0.015407 py : 0.015137 dz2 : 0.002307 d : 0.006814 dxz : 0.001871 dyz : 0.001930 dx2y2 : 0.000238 dxy : 0.000469 f0 : 0.000054 f : 0.000083 f+1 : 0.000003 f-1 : 0.000024 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.835814 s : 0.835814 pz : 0.016837 p : 0.041287 px : 0.015137 py : 0.009313 dz2 : 0.001792 d : 0.004791 dxz : 0.001217 dyz : 0.001542 dx2y2 : 0.000098 dxy : 0.000142 f0 : 0.000081 f : 0.000078 f+1 : -0.000001 f-1 : -0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.835889 s : 0.835889 pz : 0.011601 p : 0.042153 px : 0.016799 py : 0.013753 dz2 : 0.000854 d : 0.004328 dxz : 0.000419 dyz : 0.001095 dx2y2 : 0.000993 dxy : 0.000967 f0 : 0.000015 f : 0.000085 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000024 f-2 : 0.000024 f+3 : 0.000017 f-3 : 0.000004 18 H s : 0.850930 s : 0.850930 pz : 0.016675 p : 0.045395 px : 0.016821 py : 0.011900 dz2 : 0.001607 d : 0.004477 dxz : 0.001266 dyz : 0.001447 dx2y2 : 0.000076 dxy : 0.000081 f0 : 0.000080 f : 0.000086 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 19 H s : 0.841829 s : 0.841829 pz : 0.016144 p : 0.042082 px : 0.012581 py : 0.013357 dz2 : 0.001041 d : 0.005607 dxz : 0.001402 dyz : 0.000548 dx2y2 : 0.001264 dxy : 0.001351 f0 : 0.000016 f : 0.000086 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000022 f-2 : 0.000015 f+3 : 0.000008 f-3 : 0.000022 20 H s : 0.857066 s : 0.857066 pz : 0.016438 p : 0.044975 px : 0.014158 py : 0.014379 dz2 : 0.001429 d : 0.005981 dxz : 0.000717 dyz : 0.001491 dx2y2 : 0.001180 dxy : 0.001164 f0 : 0.000014 f : 0.000086 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000020 f-2 : 0.000025 f+3 : 0.000015 f-3 : 0.000002 21 H s : 0.847928 s : 0.847928 pz : 0.012779 p : 0.043613 px : 0.017267 py : 0.013567 dz2 : 0.001172 d : 0.004965 dxz : 0.000913 dyz : 0.001039 dx2y2 : 0.000879 dxy : 0.000962 f0 : 0.000009 f : 0.000079 f+1 : 0.000004 f-1 : 0.000009 f+2 : 0.000003 f-2 : 0.000043 f+3 : 0.000010 f-3 : 0.000002 22 H s : 0.835549 s : 0.835549 pz : 0.014739 p : 0.042754 px : 0.016463 py : 0.011552 dz2 : 0.001483 d : 0.004330 dxz : 0.001202 dyz : 0.001232 dx2y2 : 0.000199 dxy : 0.000214 f0 : 0.000038 f : 0.000085 f+1 : 0.000017 f-1 : 0.000026 f+2 : -0.000000 f-2 : 0.000004 f+3 : 0.000000 f-3 : -0.000000 23 H s : 0.848149 s : 0.848149 pz : 0.013525 p : 0.045401 px : 0.017139 py : 0.014737 dz2 : 0.000925 d : 0.004495 dxz : 0.000660 dyz : 0.000967 dx2y2 : 0.001009 dxy : 0.000935 f0 : 0.000012 f : 0.000086 f+1 : 0.000002 f-1 : 0.000006 f+2 : 0.000006 f-2 : 0.000042 f+3 : 0.000015 f-3 : 0.000002 24 H s : 0.825713 s : 0.825713 pz : 0.017088 p : 0.042423 px : 0.013086 py : 0.012249 dz2 : 0.000620 d : 0.004363 dxz : 0.001197 dyz : 0.000196 dx2y2 : 0.001099 dxy : 0.001253 f0 : 0.000012 f : 0.000085 f+1 : 0.000012 f-1 : 0.000001 f+2 : 0.000019 f-2 : 0.000002 f+3 : 0.000033 f-3 : 0.000007 25 H s : 0.851274 s : 0.851274 pz : 0.016594 p : 0.047705 px : 0.016486 py : 0.014624 dz2 : 0.000563 d : 0.004665 dxz : 0.000581 dyz : 0.000836 dx2y2 : 0.001387 dxy : 0.001298 f0 : 0.000008 f : 0.000087 f+1 : 0.000009 f-1 : 0.000012 f+2 : 0.000000 f-2 : 0.000013 f+3 : 0.000030 f-3 : 0.000016 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.069434 1 C : 0.086717 2 C : 0.100898 3 C : -0.053649 4 C : 0.065505 5 C : 0.232085 6 C : 0.101011 7 C : 0.060930 8 C : 0.226061 9 C : 0.214303 10 H : -0.076211 11 H : -0.043115 12 H : -0.045794 13 H : -0.043530 14 H : -0.041092 15 H : -0.038167 16 H : -0.067030 17 H : -0.098174 18 H : -0.093951 19 H : -0.043553 20 H : -0.044162 21 H : -0.074847 22 H : -0.098499 23 H : -0.095574 24 H : -0.099272 25 H : -0.100323 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.566815 s : 2.566815 pz : 0.822380 p : 2.748119 px : 0.941342 py : 0.984397 dz2 : 0.078195 d : 0.561059 dxz : 0.090384 dyz : 0.070928 dx2y2 : 0.123893 dxy : 0.197659 f0 : 0.003652 f : 0.051715 f+1 : 0.005273 f-1 : 0.004315 f+2 : 0.007915 f-2 : 0.007528 f+3 : 0.010741 f-3 : 0.012290 g0 : 0.000464 g : 0.002858 g+1 : 0.000233 g-1 : 0.000177 g+2 : 0.000232 g-2 : 0.000246 g+3 : 0.000417 g-3 : 0.000428 g+4 : 0.000491 g-4 : 0.000170 1 C s : 2.493224 s : 2.493224 pz : 0.936524 p : 2.771080 px : 0.915628 py : 0.918928 dz2 : 0.125051 d : 0.586752 dxz : 0.092092 dyz : 0.085416 dx2y2 : 0.151391 dxy : 0.132802 f0 : 0.009648 f : 0.060334 f+1 : 0.007137 f-1 : 0.004586 f+2 : 0.008189 f-2 : 0.009001 f+3 : 0.011240 f-3 : 0.010532 g0 : 0.000192 g : 0.001895 g+1 : 0.000108 g-1 : 0.000239 g+2 : 0.000179 g-2 : 0.000145 g+3 : 0.000220 g-3 : 0.000212 g+4 : 0.000236 g-4 : 0.000365 2 C s : 2.485007 s : 2.485007 pz : 0.945107 p : 2.763398 px : 0.895370 py : 0.922921 dz2 : 0.130246 d : 0.588945 dxz : 0.089008 dyz : 0.092574 dx2y2 : 0.140886 dxy : 0.136231 f0 : 0.009345 f : 0.059951 f+1 : 0.007657 f-1 : 0.004374 f+2 : 0.008261 f-2 : 0.008991 f+3 : 0.010972 f-3 : 0.010351 g0 : 0.000200 g : 0.001801 g+1 : 0.000097 g-1 : 0.000216 g+2 : 0.000152 g-2 : 0.000156 g+3 : 0.000206 g-3 : 0.000203 g+4 : 0.000229 g-4 : 0.000342 3 C s : 2.498650 s : 2.498650 pz : 0.941352 p : 2.756619 px : 0.900527 py : 0.914740 dz2 : 0.165824 d : 0.723282 dxz : 0.098264 dyz : 0.120985 dx2y2 : 0.161612 dxy : 0.176595 f0 : 0.009722 f : 0.072851 f+1 : 0.007939 f-1 : 0.009820 f+2 : 0.008621 f-2 : 0.009871 f+3 : 0.012746 f-3 : 0.014132 g0 : 0.000277 g : 0.002247 g+1 : 0.000114 g-1 : 0.000264 g+2 : 0.000248 g-2 : 0.000186 g+3 : 0.000241 g-3 : 0.000236 g+4 : 0.000346 g-4 : 0.000335 4 C s : 2.556580 s : 2.556580 pz : 0.975398 p : 2.756836 px : 0.792992 py : 0.988446 dz2 : 0.171195 d : 0.564928 dxz : 0.034011 dyz : 0.141202 dx2y2 : 0.106461 dxy : 0.112060 f0 : 0.007707 f : 0.053299 f+1 : 0.002526 f-1 : 0.015440 f+2 : 0.007743 f-2 : 0.007161 f+3 : 0.006706 f-3 : 0.006016 g0 : 0.000540 g : 0.002852 g+1 : 0.000046 g-1 : 0.000208 g+2 : 0.000292 g-2 : 0.000218 g+3 : 0.000438 g-3 : 0.000322 g+4 : 0.000503 g-4 : 0.000286 5 C s : 2.571788 s : 2.571788 pz : 0.983813 p : 2.789954 px : 0.814803 py : 0.991338 dz2 : 0.114900 d : 0.366213 dxz : 0.022199 dyz : 0.121379 dx2y2 : 0.054458 dxy : 0.053277 f0 : 0.006881 f : 0.037593 f+1 : 0.001534 f-1 : 0.009637 f+2 : 0.005926 f-2 : 0.005110 f+3 : 0.005153 f-3 : 0.003353 g0 : 0.000476 g : 0.002367 g+1 : 0.000033 g-1 : 0.000156 g+2 : 0.000242 g-2 : 0.000169 g+3 : 0.000465 g-3 : 0.000190 g+4 : 0.000344 g-4 : 0.000292 6 C s : 2.493645 s : 2.493645 pz : 0.926243 p : 2.767386 px : 0.925112 py : 0.916030 dz2 : 0.111229 d : 0.576691 dxz : 0.115082 dyz : 0.145527 dx2y2 : 0.099911 dxy : 0.104943 f0 : 0.010814 f : 0.059481 f+1 : 0.007139 f-1 : 0.007686 f+2 : 0.008701 f-2 : 0.010102 f+3 : 0.007089 f-3 : 0.007951 g0 : 0.000243 g : 0.001787 g+1 : 0.000245 g-1 : 0.000208 g+2 : 0.000205 g-2 : 0.000189 g+3 : 0.000219 g-3 : 0.000125 g+4 : 0.000078 g-4 : 0.000274 7 C s : 2.561826 s : 2.561826 pz : 0.936087 p : 2.758807 px : 0.816013 py : 1.006708 dz2 : 0.122364 d : 0.562790 dxz : 0.089920 dyz : 0.192360 dx2y2 : 0.063635 dxy : 0.094511 f0 : 0.008681 f : 0.052807 f+1 : 0.006835 f-1 : 0.013281 f+2 : 0.007599 f-2 : 0.006369 f+3 : 0.005957 f-3 : 0.004085 g0 : 0.000372 g : 0.002840 g+1 : 0.000209 g-1 : 0.000304 g+2 : 0.000343 g-2 : 0.000352 g+3 : 0.000475 g-3 : 0.000152 g+4 : 0.000363 g-4 : 0.000270 8 C s : 2.572942 s : 2.572942 pz : 0.971641 p : 2.793564 px : 0.830923 py : 0.991000 dz2 : 0.085266 d : 0.367485 dxz : 0.025018 dyz : 0.132451 dx2y2 : 0.052866 dxy : 0.071884 f0 : 0.005324 f : 0.037582 f+1 : 0.002409 f-1 : 0.009305 f+2 : 0.006033 f-2 : 0.004771 f+3 : 0.006038 f-3 : 0.003701 g0 : 0.000237 g : 0.002365 g+1 : 0.000159 g-1 : 0.000259 g+2 : 0.000237 g-2 : 0.000210 g+3 : 0.000447 g-3 : 0.000166 g+4 : 0.000374 g-4 : 0.000278 9 C s : 2.570236 s : 2.570236 pz : 0.848603 p : 2.806721 px : 0.978272 py : 0.979846 dz2 : 0.036258 d : 0.368747 dxz : 0.043141 dyz : 0.055834 dx2y2 : 0.107838 dxy : 0.125676 f0 : 0.003227 f : 0.037622 f+1 : 0.001654 f-1 : 0.004161 f+2 : 0.006085 f-2 : 0.006128 f+3 : 0.008954 f-3 : 0.007412 g0 : 0.000374 g : 0.002371 g+1 : 0.000262 g-1 : 0.000191 g+2 : 0.000135 g-2 : 0.000135 g+3 : 0.000452 g-3 : 0.000339 g+4 : 0.000380 g-4 : 0.000104 10 H s : 0.777822 s : 0.777822 pz : 0.061014 p : 0.233717 px : 0.086314 py : 0.086389 dz2 : 0.006664 d : 0.063009 dxz : 0.009056 dyz : 0.010151 dx2y2 : 0.020867 dxy : 0.016271 f0 : 0.000158 f : 0.001663 f+1 : 0.000152 f-1 : 0.000147 f+2 : 0.000042 f-2 : 0.000315 f+3 : 0.000410 f-3 : 0.000438 11 H s : 0.740045 s : 0.740045 pz : 0.115107 p : 0.235443 px : 0.055938 py : 0.064399 dz2 : 0.020361 d : 0.065949 dxz : 0.020268 dyz : 0.022295 dx2y2 : 0.000855 dxy : 0.002170 f0 : 0.000495 f : 0.001677 f+1 : 0.000465 f-1 : 0.000550 f+2 : 0.000049 f-2 : 0.000112 f+3 : 0.000005 f-3 : 0.000001 12 H s : 0.735977 s : 0.735977 pz : 0.074110 p : 0.241905 px : 0.065730 py : 0.102065 dz2 : 0.013762 d : 0.066229 dxz : 0.004386 dyz : 0.015549 dx2y2 : 0.015134 dxy : 0.017398 f0 : 0.000114 f : 0.001683 f+1 : 0.000052 f-1 : 0.000448 f+2 : 0.000242 f-2 : 0.000203 f+3 : 0.000305 f-3 : 0.000318 13 H s : 0.737390 s : 0.737390 pz : 0.117516 p : 0.238276 px : 0.057535 py : 0.063226 dz2 : 0.020957 d : 0.066165 dxz : 0.020194 dyz : 0.022105 dx2y2 : 0.000748 dxy : 0.002161 f0 : 0.000506 f : 0.001699 f+1 : 0.000473 f-1 : 0.000554 f+2 : 0.000045 f-2 : 0.000114 f+3 : 0.000005 f-3 : 0.000001 14 H s : 0.740006 s : 0.740006 pz : 0.073723 p : 0.233123 px : 0.058120 py : 0.101280 dz2 : 0.014002 d : 0.066264 dxz : 0.004741 dyz : 0.015598 dx2y2 : 0.014473 dxy : 0.017450 f0 : 0.000123 f : 0.001700 f+1 : 0.000048 f-1 : 0.000453 f+2 : 0.000249 f-2 : 0.000218 f+3 : 0.000307 f-3 : 0.000300 15 H s : 0.737366 s : 0.737366 pz : 0.117595 p : 0.230992 px : 0.055075 py : 0.058322 dz2 : 0.022539 d : 0.068054 dxz : 0.020460 dyz : 0.021417 dx2y2 : 0.001069 dxy : 0.002569 f0 : 0.000556 f : 0.001756 f+1 : 0.000490 f-1 : 0.000523 f+2 : 0.000057 f-2 : 0.000122 f+3 : 0.000006 f-3 : 0.000001 16 H s : 0.766549 s : 0.766549 pz : 0.123353 p : 0.235288 px : 0.058246 py : 0.053688 dz2 : 0.022506 d : 0.063524 dxz : 0.018544 dyz : 0.021699 dx2y2 : 0.000331 dxy : 0.000444 f0 : 0.000549 f : 0.001670 f+1 : 0.000508 f-1 : 0.000578 f+2 : 0.000014 f-2 : 0.000020 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.793192 s : 0.793192 pz : 0.077566 p : 0.241775 px : 0.072491 py : 0.091719 dz2 : 0.013632 d : 0.061579 dxz : 0.006599 dyz : 0.014703 dx2y2 : 0.013352 dxy : 0.013292 f0 : 0.000139 f : 0.001627 f+1 : 0.000074 f-1 : 0.000405 f+2 : 0.000270 f-2 : 0.000268 f+3 : 0.000206 f-3 : 0.000267 18 H s : 0.787940 s : 0.787940 pz : 0.121893 p : 0.242469 px : 0.064323 py : 0.056253 dz2 : 0.020750 d : 0.061924 dxz : 0.018900 dyz : 0.021438 dx2y2 : 0.000378 dxy : 0.000458 f0 : 0.000511 f : 0.001619 f+1 : 0.000501 f-1 : 0.000547 f+2 : 0.000024 f-2 : 0.000034 f+3 : 0.000001 f-3 : 0.000000 19 H s : 0.743309 s : 0.743309 pz : 0.068641 p : 0.232781 px : 0.099814 py : 0.064326 dz2 : 0.011228 d : 0.065778 dxz : 0.016429 dyz : 0.005780 dx2y2 : 0.015312 dxy : 0.017028 f0 : 0.000115 f : 0.001685 f+1 : 0.000376 f-1 : 0.000078 f+2 : 0.000259 f-2 : 0.000238 f+3 : 0.000330 f-3 : 0.000288 20 H s : 0.744420 s : 0.744420 pz : 0.075352 p : 0.232072 px : 0.066384 py : 0.090336 dz2 : 0.015198 d : 0.065970 dxz : 0.007662 dyz : 0.015275 dx2y2 : 0.013719 dxy : 0.014116 f0 : 0.000154 f : 0.001699 f+1 : 0.000118 f-1 : 0.000403 f+2 : 0.000304 f-2 : 0.000274 f+3 : 0.000185 f-3 : 0.000263 21 H s : 0.773195 s : 0.773195 pz : 0.079183 p : 0.236663 px : 0.073817 py : 0.083663 dz2 : 0.015183 d : 0.063321 dxz : 0.010318 dyz : 0.013499 dx2y2 : 0.012522 dxy : 0.011799 f0 : 0.000168 f : 0.001668 f+1 : 0.000200 f-1 : 0.000330 f+2 : 0.000299 f-2 : 0.000301 f+3 : 0.000162 f-3 : 0.000209 22 H s : 0.793558 s : 0.793558 pz : 0.114081 p : 0.241758 px : 0.068366 py : 0.059311 dz2 : 0.019970 d : 0.061557 dxz : 0.017183 dyz : 0.019267 dx2y2 : 0.002448 dxy : 0.002689 f0 : 0.000490 f : 0.001627 f+1 : 0.000390 f-1 : 0.000430 f+2 : 0.000140 f-2 : 0.000160 f+3 : 0.000011 f-3 : 0.000007 23 H s : 0.789443 s : 0.789443 pz : 0.082250 p : 0.242582 px : 0.078054 py : 0.082278 dz2 : 0.014270 d : 0.061929 dxz : 0.009147 dyz : 0.013040 dx2y2 : 0.013224 dxy : 0.012248 f0 : 0.000148 f : 0.001619 f+1 : 0.000164 f-1 : 0.000316 f+2 : 0.000287 f-2 : 0.000283 f+3 : 0.000178 f-3 : 0.000244 24 H s : 0.792507 s : 0.792507 pz : 0.070043 p : 0.243237 px : 0.114980 py : 0.058213 dz2 : 0.007454 d : 0.061891 dxz : 0.017748 dyz : 0.002159 dx2y2 : 0.015054 dxy : 0.019476 f0 : 0.000129 f : 0.001637 f+1 : 0.000323 f-1 : 0.000028 f+2 : 0.000279 f-2 : 0.000124 f+3 : 0.000322 f-3 : 0.000432 25 H s : 0.785221 s : 0.785221 pz : 0.068964 p : 0.251262 px : 0.092466 py : 0.089831 dz2 : 0.006603 d : 0.062209 dxz : 0.008448 dyz : 0.011428 dx2y2 : 0.020510 dxy : 0.015221 f0 : 0.000152 f : 0.001630 f+1 : 0.000133 f-1 : 0.000175 f+2 : 0.000059 f-2 : 0.000315 f+3 : 0.000374 f-3 : 0.000422 ***************************** * 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 6.0946 6.0000 -0.0946 3.7974 3.7974 -0.0000 1 C 6.2429 6.0000 -0.2429 3.6838 3.6838 -0.0000 2 C 6.1962 6.0000 -0.1962 3.5969 3.5969 -0.0000 3 C 6.0771 6.0000 -0.0771 3.6532 3.6532 0.0000 4 C 6.1549 6.0000 -0.1549 3.8374 3.8374 -0.0000 5 C 6.2573 6.0000 -0.2573 3.8697 3.8697 0.0000 6 C 6.1369 6.0000 -0.1369 3.7526 3.7526 0.0000 7 C 6.1434 6.0000 -0.1434 3.8706 3.8706 0.0000 8 C 6.2547 6.0000 -0.2547 3.8743 3.8743 0.0000 9 C 6.2803 6.0000 -0.2803 3.9179 3.9179 0.0000 10 H 0.8975 1.0000 0.1025 1.0152 1.0152 -0.0000 11 H 0.8859 1.0000 0.1141 1.0088 1.0088 0.0000 12 H 0.8561 1.0000 0.1439 0.9840 0.9840 -0.0000 13 H 0.8576 1.0000 0.1424 1.0072 1.0072 -0.0000 14 H 0.8651 1.0000 0.1349 1.0150 1.0150 -0.0000 15 H 0.8827 1.0000 0.1173 1.0109 1.0109 0.0000 16 H 0.8820 1.0000 0.1180 1.0167 1.0167 0.0000 17 H 0.8825 1.0000 0.1175 1.0219 1.0219 -0.0000 18 H 0.9009 1.0000 0.0991 1.0453 1.0453 0.0000 19 H 0.8896 1.0000 0.1104 1.0337 1.0337 -0.0000 20 H 0.9081 1.0000 0.0919 1.0153 1.0153 0.0000 21 H 0.8966 1.0000 0.1034 1.0120 1.0120 -0.0000 22 H 0.8827 1.0000 0.1173 1.0233 1.0233 -0.0000 23 H 0.8981 1.0000 0.1019 1.0401 1.0401 0.0000 24 H 0.8726 1.0000 0.1274 1.0164 1.0164 0.0000 25 H 0.9037 1.0000 0.0963 1.0352 1.0352 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9635 B( 0-C , 9-C ) : 1.8390 B( 0-C , 10-H ) : 1.0044 B( 1-C , 2-C ) : 0.8202 B( 1-C , 11-H ) : 0.9682 B( 1-C , 12-H ) : 0.9467 B( 2-C , 3-C ) : 0.7957 B( 2-C , 13-H ) : 0.9724 B( 2-C , 14-H ) : 0.9770 B( 3-C , 4-C ) : 1.0106 B( 3-C , 6-C ) : 0.8169 B( 3-C , 15-H ) : 0.9818 B( 4-C , 5-C ) : 1.7943 B( 4-C , 16-H ) : 0.9948 B( 5-C , 17-H ) : 1.0038 B( 5-C , 18-H ) : 1.0134 B( 6-C , 7-C ) : 0.9910 B( 6-C , 19-H ) : 0.9742 B( 6-C , 20-H ) : 0.9827 B( 7-C , 8-C ) : 1.8044 B( 7-C , 21-H ) : 1.0109 B( 8-C , 22-H ) : 1.0013 B( 8-C , 23-H ) : 1.0079 B( 9-C , 24-H ) : 0.9958 B( 9-C , 25-H ) : 1.0081 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 49 sec Total time .... 109.569 sec Sum of individual times .... 104.471 sec ( 95.3%) SCF preparation .... 0.778 sec ( 0.7%) Fock matrix formation .... 94.928 sec ( 86.6%) Startup .... 0.215 sec ( 0.2% of F) Split-RI-J .... 62.041 sec ( 65.4% of F) XC integration .... 36.507 sec ( 38.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.486 sec ( 6.8% of XC) Density eval. .... 12.149 sec ( 33.3% of XC) XC-Functional eval. .... 0.194 sec ( 0.5% of XC) XC-Potential eval. .... 16.763 sec ( 45.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.874 sec ( 0.8%) Total Energy calculation .... 0.413 sec ( 0.4%) Population analysis .... 0.300 sec ( 0.3%) Orbital Transformation .... 0.991 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.533 sec ( 3.2%) SOSCF solution .... 2.653 sec ( 2.4%) Finished LeanSCF after 109.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 161.1 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 ... ( -0.0487, -0.0414, -0.0130) 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 ( 0.4 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 39.1 sec) DFT XC-terms ... done ( 53.1 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 ( 0.6 sec) Recalculating density on grid ... done ( 1.4 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 11.3 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (107.2 sec) Property integrals calculated in 107.4 sec Maximum memory used throughout the entire PROPINT-calculation: 351.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.861545444340 ------------------------- -------------------- ************************************************************ * 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 ... -0.048741 -0.041408 -0.013015 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 = 1.9267e-01 ( 2.5 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.2448e-03 ( 4.1 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.5196e-05 ( 4.4 sec 3/ 3 done) CP-SCF equations solved in 11.1 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 199.6 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 ... -0.048741 -0.041408 -0.013015 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 : -390.8615454443398676 Eh Basis : AO X Y Z Electronic contribution: -0.791594817 -0.681459368 -0.028082402 Nuclear contribution : 0.686793192 0.583457362 0.183386578 ----------------------------------------- Total Dipole Moment : -0.104801625 -0.098002006 0.155304176 ----------------------------------------- Magnitude (a.u.) : 0.211440680 Magnitude (Debye) : 0.537439497 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.046223 0.027582 0.018839 Rotational constants in MHz : 1385.716433 826.878722 564.778290 Dipole components along the rotational axes: x,y,z [a.u.] : -0.083506 -0.158905 0.111728 x,y,z [Debye]: -0.212256 -0.403904 0.283990 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.4 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) : 266.177 1.771 -8.472 0.481 255.334 -16.073 -9.446 -13.194 235.610 Paramagnetic contribution to the shielding tensor (ppm): -323.128 59.184 22.927 56.332 -225.193 59.081 25.538 56.648 -112.019 Total shielding tensor (ppm): -56.951 60.955 14.456 56.813 30.141 43.008 16.093 43.454 123.591 Diagonalized sT*s matrix: sDSO 268.213 262.472 226.436 iso= 252.374 sPSO -232.200 -349.056 -79.083 iso= -220.113 --------------- --------------- --------------- Total 36.013 -86.584 147.353 iso= 32.260 Orientation: X 0.4556320 0.8711396 0.1830719 Y 0.7613889 -0.4879341 0.4268573 Z -0.4611793 0.0551010 0.8855945 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.855 -7.428 -2.324 -1.560 241.204 0.519 -3.363 1.161 240.073 Paramagnetic contribution to the shielding tensor (ppm): -99.530 3.672 -1.162 -2.002 -113.682 2.380 -0.289 0.747 -100.122 Total shielding tensor (ppm): 160.325 -3.756 -3.485 -3.562 127.522 2.899 -3.652 1.907 139.951 Diagonalized sT*s matrix: sDSO 240.352 239.747 261.032 iso= 247.044 sPSO -113.547 -100.163 -99.624 iso= -104.445 --------------- --------------- --------------- Total 126.805 139.584 161.408 iso= 142.599 Orientation: X 0.0912649 -0.1909577 -0.9773464 Y 0.9839550 -0.1338012 0.1180246 Z -0.1533078 -0.9724363 0.1756824 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.408 -4.910 -6.107 -5.455 247.253 -0.307 -3.996 0.435 244.371 Paramagnetic contribution to the shielding tensor (ppm): -111.002 11.536 4.560 5.679 -103.208 4.132 2.502 7.366 -105.456 Total shielding tensor (ppm): 155.405 6.626 -1.547 0.224 144.045 3.826 -1.494 7.801 138.915 Diagonalized sT*s matrix: sDSO 245.327 250.681 262.024 iso= 252.677 sPSO -110.683 -103.317 -105.667 iso= -106.556 --------------- --------------- --------------- Total 134.644 147.364 156.357 iso= 146.122 Orientation: X 0.1570941 -0.2343303 -0.9593804 Y -0.5508640 0.7854884 -0.2820583 Z 0.8196769 0.5727978 -0.0056885 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 255.338 1.309 -5.718 -2.122 253.119 2.910 -4.864 7.748 236.416 Paramagnetic contribution to the shielding tensor (ppm): -127.064 -3.941 11.825 8.503 -125.283 1.001 9.153 -2.102 -110.379 Total shielding tensor (ppm): 128.274 -2.632 6.107 6.380 127.836 3.911 4.289 5.646 126.037 Diagonalized sT*s matrix: sDSO 243.185 254.544 247.144 iso= 248.291 sPSO -122.521 -128.375 -111.830 iso= -120.909 --------------- --------------- --------------- Total 120.665 126.169 135.314 iso= 127.383 Orientation: X -0.4501603 -0.6632767 -0.5978459 Y -0.4022052 0.7483681 -0.5274240 Z 0.7972369 0.0030314 -0.6036589 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.165 13.124 -1.386 11.041 270.248 0.481 1.621 -3.703 264.013 Paramagnetic contribution to the shielding tensor (ppm): -118.983 -52.619 -26.281 -45.167 -233.664 -30.561 -24.324 -18.154 -344.794 Total shielding tensor (ppm): 130.182 -39.494 -27.667 -34.126 36.585 -30.080 -22.704 -21.857 -80.780 Diagonalized sT*s matrix: sDSO 275.484 263.933 244.008 iso= 261.142 sPSO -243.085 -354.038 -100.317 iso= -232.480 --------------- --------------- --------------- Total 32.400 -90.104 143.691 iso= 28.662 Orientation: X 0.3044651 0.1595000 -0.9390744 Y 0.9316506 0.1553929 0.3284513 Z -0.1983135 0.9748912 0.1012866 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 237.177 15.599 -1.413 16.583 265.446 -6.749 -2.793 -5.901 258.954 Paramagnetic contribution to the shielding tensor (ppm): -100.715 -44.503 -25.151 -47.290 -197.173 -33.674 -24.762 -39.173 -283.306 Total shielding tensor (ppm): 136.461 -28.904 -26.565 -30.707 68.273 -40.423 -27.556 -45.074 -24.352 Diagonalized sT*s matrix: sDSO 256.300 274.725 230.551 iso= 253.859 sPSO -303.849 -195.173 -82.173 iso= -193.732 --------------- --------------- --------------- Total -47.549 79.552 148.379 iso= 60.127 Orientation: X 0.1735660 0.2659865 -0.9482226 Y 0.3191157 0.8956970 0.3096646 Z 0.9316867 -0.3563399 0.0705821 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.805 -10.328 1.489 -9.715 245.639 -5.811 -10.420 1.593 248.912 Paramagnetic contribution to the shielding tensor (ppm): -120.001 -4.233 -1.608 -0.456 -112.941 6.189 16.145 -5.997 -120.134 Total shielding tensor (ppm): 128.804 -14.560 -0.119 -10.172 132.698 0.377 5.725 -4.404 128.778 Diagonalized sT*s matrix: sDSO 238.591 248.726 256.039 iso= 247.785 sPSO -120.424 -120.617 -112.035 iso= -117.692 --------------- --------------- --------------- Total 118.167 128.109 144.004 iso= 130.093 Orientation: X 0.7687700 -0.0635225 0.6363628 Y 0.6337002 0.2096613 -0.7446248 Z -0.0861202 0.9757085 0.2014356 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 246.561 1.452 4.653 6.925 257.767 -11.274 10.377 -10.440 255.981 Paramagnetic contribution to the shielding tensor (ppm): -137.234 -59.377 -76.594 -59.794 -220.333 -8.331 -85.419 -13.140 -294.589 Total shielding tensor (ppm): 109.327 -57.924 -71.941 -52.868 37.434 -19.605 -75.042 -23.581 -38.608 Diagonalized sT*s matrix: sDSO 266.098 254.261 239.950 iso= 253.436 sPSO -230.800 -337.622 -83.734 iso= -217.385 --------------- --------------- --------------- Total 35.299 -83.361 156.216 iso= 36.051 Orientation: X 0.1838390 0.4329296 -0.8824824 Y 0.8419178 0.3940133 0.3686842 Z -0.5073241 0.8107561 0.2920561 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 238.839 8.530 5.562 0.789 268.805 -4.618 9.414 -7.936 256.289 Paramagnetic contribution to the shielding tensor (ppm): -126.620 -41.922 -70.117 -35.528 -189.761 -17.959 -72.169 -11.632 -273.785 Total shielding tensor (ppm): 112.219 -33.392 -64.555 -34.739 79.044 -22.577 -62.755 -19.568 -17.496 Diagonalized sT*s matrix: sDSO 257.673 270.365 235.895 iso= 254.644 sPSO -308.775 -192.604 -88.786 iso= -196.722 --------------- --------------- --------------- Total -51.103 77.761 147.109 iso= 57.922 Orientation: X 0.4121932 -0.2094125 0.8867036 Y 0.3064877 -0.8846380 -0.3513986 Z 0.8579989 0.4166078 -0.3004594 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.130 2.367 -6.853 2.613 261.631 -13.750 -7.375 -14.732 239.683 Paramagnetic contribution to the shielding tensor (ppm): -288.457 42.369 26.213 36.453 -184.078 45.044 28.745 44.605 -96.729 Total shielding tensor (ppm): -28.327 44.736 19.360 39.066 77.553 31.294 21.370 29.872 142.955 Diagonalized sT*s matrix: sDSO 259.612 270.160 231.672 iso= 253.815 sPSO -301.840 -197.339 -70.085 iso= -189.755 --------------- --------------- --------------- Total -42.228 72.821 161.588 iso= 64.060 Orientation: X 0.9689639 0.1637618 0.1851783 Y -0.2283822 0.8797191 0.4170561 Z -0.0946070 -0.4464038 0.8898164 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.197 -10.392 0.880 -8.294 30.605 -7.470 -1.197 -5.645 17.643 Paramagnetic contribution to the shielding tensor (ppm): -9.975 11.946 -2.095 9.310 -5.791 6.384 0.126 4.529 6.104 Total shielding tensor (ppm): 26.223 1.554 -1.215 1.016 24.815 -1.086 -1.071 -1.116 23.747 Diagonalized sT*s matrix: sDSO 14.216 42.868 27.361 iso= 28.148 sPSO 8.801 -18.709 0.246 iso= -3.220 --------------- --------------- --------------- Total 23.017 24.159 27.608 iso= 24.928 Orientation: X 0.1366246 -0.6177340 -0.7744278 Y 0.4443294 0.7369221 -0.5094283 Z 0.8853841 -0.2745006 0.3751591 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.418 -2.499 0.714 0.174 29.314 -2.799 4.057 -0.486 41.111 Paramagnetic contribution to the shielding tensor (ppm): 0.399 1.512 0.474 -1.427 -3.063 0.087 -3.100 -3.264 -9.350 Total shielding tensor (ppm): 29.817 -0.988 1.188 -1.253 26.251 -2.712 0.957 -3.750 31.761 Diagonalized sT*s matrix: sDSO 30.038 29.281 40.524 iso= 33.281 sPSO -5.344 0.072 -6.742 iso= -4.005 --------------- --------------- --------------- Total 24.694 29.353 33.782 iso= 29.276 Orientation: X 0.1122184 0.9324326 0.3434769 Y 0.9065380 0.0454889 -0.4196660 Z 0.4069347 -0.3584691 0.8401810 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.872 -1.702 0.763 0.591 37.979 7.759 -1.423 5.378 31.747 Paramagnetic contribution to the shielding tensor (ppm): -0.120 2.491 -0.968 -0.492 -6.262 -5.995 1.206 -2.378 -7.317 Total shielding tensor (ppm): 30.751 0.789 -0.205 0.099 31.718 1.764 -0.217 3.000 24.431 Diagonalized sT*s matrix: sDSO 28.722 31.606 40.270 iso= 33.533 sPSO -5.016 -0.916 -7.767 iso= -4.566 --------------- --------------- --------------- Total 23.707 30.690 32.503 iso= 28.966 Orientation: X 0.0479241 -0.9786379 -0.1999279 Y -0.2761442 0.1793756 -0.9442292 Z 0.9599207 0.1004602 -0.2616487 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.829 -1.072 -2.612 -2.167 30.096 -1.361 -2.870 -1.977 48.726 Paramagnetic contribution to the shielding tensor (ppm): -5.879 -0.463 2.427 1.163 -3.480 -1.390 3.005 -1.342 -17.910 Total shielding tensor (ppm): 30.950 -1.534 -0.185 -1.004 26.615 -2.752 0.135 -3.320 30.816 Diagonalized sT*s matrix: sDSO 31.769 40.737 43.145 iso= 38.550 sPSO -6.956 -9.789 -10.523 iso= -9.090 --------------- --------------- --------------- Total 24.813 30.948 32.621 iso= 29.461 Orientation: X -0.1885750 0.9162545 0.3534362 Y -0.8739492 0.0075855 -0.4859581 Z -0.4479422 -0.4005248 0.7993295 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.430 2.328 -1.285 4.114 39.895 6.905 1.931 8.109 37.096 Paramagnetic contribution to the shielding tensor (ppm): -4.362 -0.761 2.273 -3.201 -7.947 -4.952 -2.257 -5.071 -10.869 Total shielding tensor (ppm): 31.068 1.567 0.988 0.913 31.948 1.953 -0.326 3.038 26.227 Diagonalized sT*s matrix: sDSO 32.538 34.803 45.080 iso= 37.474 sPSO -7.248 -4.392 -11.538 iso= -7.726 --------------- --------------- --------------- Total 25.290 30.411 33.542 iso= 29.748 Orientation: X 0.0127058 -0.8926169 -0.4506370 Y -0.3459283 0.4189206 -0.8395470 Z 0.9381749 0.1665552 -0.3034587 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.991 0.229 -1.306 -1.491 32.715 -1.618 -1.540 2.228 43.136 Paramagnetic contribution to the shielding tensor (ppm): -6.027 -0.789 1.728 0.931 -4.696 0.418 0.568 -4.760 -12.133 Total shielding tensor (ppm): 27.964 -0.559 0.422 -0.560 28.019 -1.200 -0.972 -2.533 31.003 Diagonalized sT*s matrix: sDSO 33.844 35.121 40.876 iso= 36.614 sPSO -7.053 -6.826 -8.977 iso= -7.619 --------------- --------------- --------------- Total 26.792 28.295 31.899 iso= 28.995 Orientation: X 0.4621033 0.8867320 -0.0129207 Y 0.7925401 -0.4194668 -0.4426374 Z 0.3979205 -0.1943040 0.8966076 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.260 1.427 -0.989 2.092 31.293 0.291 0.944 -2.332 47.237 Paramagnetic contribution to the shielding tensor (ppm): -4.929 -0.946 1.531 -1.004 -2.877 -0.292 0.419 3.249 -25.142 Total shielding tensor (ppm): 25.332 0.481 0.543 1.088 28.416 -0.000 1.363 0.918 22.094 Diagonalized sT*s matrix: sDSO 46.286 30.440 32.064 iso= 36.263 sPSO -24.459 -5.098 -3.391 iso= -10.983 --------------- --------------- --------------- Total 21.827 25.342 28.673 iso= 25.281 Orientation: X -0.2458692 0.9331122 0.2623929 Y -0.0270833 -0.2772103 0.9604275 Z 0.9689246 0.2290331 0.0934292 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 19.361 9.375 2.752 11.977 36.078 5.324 3.215 5.009 30.954 Paramagnetic contribution to the shielding tensor (ppm): 6.264 -7.657 -2.743 -10.167 -6.991 -5.723 -3.986 -7.174 -7.681 Total shielding tensor (ppm): 25.625 1.717 0.010 1.810 29.087 -0.399 -0.771 -2.165 23.273 Diagonalized sT*s matrix: sDSO 33.018 14.528 38.846 iso= 28.798 sPSO -10.013 10.367 -8.762 iso= -2.803 --------------- --------------- --------------- Total 23.006 24.895 30.084 iso= 25.995 Orientation: X -0.0038335 -0.9262027 -0.3770064 Y 0.1891212 0.3695340 -0.9097680 Z 0.9819463 -0.0747876 0.1737480 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 22.204 4.312 -0.908 5.333 29.196 -4.446 -2.557 -2.811 42.700 Paramagnetic contribution to the shielding tensor (ppm): 3.717 -3.310 -0.576 -4.101 -0.856 0.855 1.789 1.320 -19.060 Total shielding tensor (ppm): 25.921 1.002 -1.484 1.233 28.341 -3.591 -0.768 -1.491 23.640 Diagonalized sT*s matrix: sDSO 37.674 19.833 36.594 iso= 31.367 sPSO -15.248 5.654 -6.605 iso= -5.400 --------------- --------------- --------------- Total 22.426 25.488 29.989 iso= 25.967 Orientation: X 0.1880813 -0.9203917 -0.3427894 Y 0.3765523 0.3899227 -0.8403384 Z 0.9071019 0.0289737 0.4199128 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.586 0.734 -6.265 -0.261 21.775 -1.236 -13.831 1.979 27.513 Paramagnetic contribution to the shielding tensor (ppm): -9.255 -0.990 2.912 -1.023 5.133 0.467 11.083 -3.679 0.010 Total shielding tensor (ppm): 31.331 -0.256 -3.353 -1.285 26.908 -0.769 -2.748 -1.699 27.523 Diagonalized sT*s matrix: sDSO 22.384 21.457 46.033 iso= 29.958 sPSO 2.436 6.461 -13.010 iso= -1.371 --------------- --------------- --------------- Total 24.820 27.919 33.023 iso= 28.587 Orientation: X 0.4017273 -0.2756105 -0.8733007 Y 0.5683822 0.8227627 0.0018007 Z 0.7180229 -0.4970919 0.4871783 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.673 -1.217 -0.305 -1.970 34.997 4.905 -5.847 10.931 34.019 Paramagnetic contribution to the shielding tensor (ppm): -5.285 -0.818 -0.359 0.662 -3.878 -3.213 5.950 -8.129 -4.951 Total shielding tensor (ppm): 26.388 -2.035 -0.664 -1.308 31.119 1.692 0.103 2.801 29.068 Diagonalized sT*s matrix: sDSO 31.146 27.088 42.455 iso= 33.563 sPSO -5.357 0.761 -9.518 iso= -4.705 --------------- --------------- --------------- Total 25.788 27.849 32.937 iso= 28.858 Orientation: X 0.9200801 -0.3205001 -0.2252383 Y 0.3503240 0.4159208 0.8392157 Z -0.1752874 -0.8510520 0.4949593 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.047 3.184 4.487 5.418 30.410 1.740 10.481 0.965 31.441 Paramagnetic contribution to the shielding tensor (ppm): -10.322 -4.529 -3.142 -6.071 -4.274 -4.420 -9.732 -3.951 -7.085 Total shielding tensor (ppm): 24.726 -1.346 1.345 -0.653 26.135 -2.679 0.749 -2.986 24.356 Diagonalized sT*s matrix: sDSO 30.380 35.778 30.740 iso= 32.299 sPSO -8.133 -11.532 -2.016 iso= -7.227 --------------- --------------- --------------- Total 22.247 24.246 28.724 iso= 25.072 Orientation: X -0.1188657 0.9370548 0.3283280 Y 0.5631020 0.3359720 -0.7550092 Z 0.8177940 -0.0951374 0.5675930 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 19.828 1.484 5.273 -2.343 29.212 -5.500 13.693 -10.248 35.972 Paramagnetic contribution to the shielding tensor (ppm): 5.047 -1.473 -6.093 1.921 -1.157 1.725 -13.837 8.300 -11.062 Total shielding tensor (ppm): 24.874 0.011 -0.819 -0.423 28.055 -3.774 -0.144 -1.948 24.910 Diagonalized sT*s matrix: sDSO 30.747 16.238 38.027 iso= 28.337 sPSO -7.676 8.785 -8.281 iso= -2.391 --------------- --------------- --------------- Total 23.071 25.023 29.746 iso= 25.946 Orientation: X 0.2791279 0.9602213 -0.0079160 Y 0.5023108 -0.1530333 -0.8510374 Z 0.8183956 -0.2335720 0.5250454 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.113 5.777 4.998 -1.963 39.113 6.130 3.091 4.918 31.001 Paramagnetic contribution to the shielding tensor (ppm): 1.085 -6.820 -5.376 1.853 -9.964 -7.197 -4.527 -7.938 -7.531 Total shielding tensor (ppm): 25.198 -1.043 -0.378 -0.111 29.149 -1.066 -1.436 -3.020 23.471 Diagonalized sT*s matrix: sDSO 36.456 22.379 35.394 iso= 31.409 sPSO -14.031 3.194 -5.572 iso= -5.470 --------------- --------------- --------------- Total 22.424 25.573 29.821 iso= 25.939 Orientation: X 0.3434051 0.9380010 -0.0471919 Y 0.2800555 -0.0543087 0.9584464 Z 0.8964607 -0.3423517 -0.2813422 -------------- Nucleus 24H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.760 2.938 -6.885 2.689 24.079 -7.677 -8.185 -8.436 13.679 Paramagnetic contribution to the shielding tensor (ppm): -14.933 -1.596 6.152 -0.282 2.795 6.231 6.818 7.214 12.017 Total shielding tensor (ppm): 25.827 1.342 -0.733 2.407 26.874 -1.446 -1.366 -1.222 25.696 Diagonalized sT*s matrix: sDSO 31.967 8.475 38.075 iso= 26.173 sPSO -7.564 16.385 -8.942 iso= -0.040 --------------- --------------- --------------- Total 24.404 24.860 29.134 iso= 26.132 Orientation: X 0.8028526 0.2203962 -0.5539434 Y -0.5933065 0.3864503 -0.7061470 Z 0.0584395 0.8955901 0.4410251 -------------- Nucleus 25H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.243 -3.645 -0.735 -3.784 36.936 -1.576 0.359 -2.961 31.535 Paramagnetic contribution to the shielding tensor (ppm): -8.931 7.713 -1.412 5.158 -10.137 -0.046 -1.415 0.890 -6.323 Total shielding tensor (ppm): 26.312 4.067 -2.146 1.374 26.799 -1.622 -1.056 -2.071 25.212 Diagonalized sT*s matrix: sDSO 38.536 31.384 33.794 iso= 34.571 sPSO -14.720 -7.302 -3.368 iso= -8.463 --------------- --------------- --------------- Total 23.816 24.082 30.426 iso= 26.108 Orientation: X 0.6496610 0.4830031 -0.5870678 Y -0.7149315 0.1256011 -0.6878207 Z -0.2584832 0.8665635 0.4269123 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 32.260 172.638 1 C 142.599 28.213 2 C 146.122 15.353 3 C 127.383 11.897 4 C 28.662 172.544 5 C 60.127 132.377 6 C 130.093 20.865 7 C 36.051 180.247 8 C 57.922 133.780 9 C 64.060 146.291 10 H 24.928 4.019 11 H 29.276 6.758 12 H 28.966 5.304 13 H 29.461 4.741 14 H 29.748 5.692 15 H 28.995 4.356 16 H 25.281 5.088 17 H 25.995 6.134 18 H 25.967 6.032 19 H 28.587 6.654 20 H 28.858 6.118 21 H 25.072 5.477 22 H 25.946 5.699 23 H 25.939 5.823 24 H 26.132 4.502 25 H 26.108 6.478 NMR shielding tensor and spin rotation calculation done in 5.5 sec Maximum memory used throughout the entire PROP-calculation: 154.4 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 247.086 sec (= 4.118 min) Startup calculation ... 6.415 sec (= 0.107 min) 2.6 % SCF iterations ... 112.537 sec (= 1.876 min) 45.5 % Property integrals ... 108.426 sec (= 1.807 min) 43.9 % SCF Response ... 13.037 sec (= 0.217 min) 5.3 % Property calculations ... 6.672 sec (= 0.111 min) 2.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 7 seconds 791 msec