***************** * 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 13:01:47 2026 * Host name: algochem-pc1 * Process ID: 41482 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.624571 0.798448 -0.178190 C 1.983769 -0.195257 0.461494 C 0.532733 -0.591080 0.338001 C 0.447635 -1.963595 -0.373672 C -0.960298 -2.387293 -0.685828 C -2.005204 -1.538924 -0.638636 C -1.863510 -0.081564 -0.298926 C -0.402917 0.433488 -0.344901 C -0.350714 1.802248 0.285190 C -0.379182 2.968514 -0.381652 H 3.705045 0.955948 -0.034310 H 2.105768 1.498465 -0.849792 H 2.574552 -0.855532 1.124539 H 0.140098 -0.743090 1.372457 H 0.947860 -2.736694 0.250457 H 1.047975 -1.923933 -1.312841 H -1.124269 -3.442078 -0.965109 H -3.020748 -1.910520 -0.858426 H -2.483136 0.536619 -0.983875 H -2.292033 0.109092 0.714067 H -0.107143 0.517595 -1.415329 H -0.344881 1.815440 1.391960 H -0.385507 2.997841 -1.484856 H -0.390463 3.935866 0.143974 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730 1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097 2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729 3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138 4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027 5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931 9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218 10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874 12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071 13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568 14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295 15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792 17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190 18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254 19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391 20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584 21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344348336587 0.00000000 0.00000000 C 2 1 0 1.509116245249 127.82535509 0.00000000 C 3 2 1 1.548391925114 108.84146228 110.73375783 C 4 3 2 1.503075745273 113.37840412 186.32334542 C 5 4 3 1.346768574723 122.81336250 14.50002751 C 6 5 4 1.503122830422 123.06107134 1.35582192 C 3 2 1 1.546459068559 116.36613541 345.06227705 C 8 3 2 1.507728012305 113.32632899 305.81582009 C 9 8 3 1.343750372184 125.43648907 140.51123007 H 1 2 3 1.101331816065 120.74251019 182.89256932 H 1 2 3 1.100104358460 122.41498834 3.93561042 H 2 1 3 1.106623829826 118.14210660 176.35772405 H 3 2 1 1.116856525817 107.33322803 225.74432366 H 4 3 2 1.112404657967 109.47827507 63.09980047 H 4 3 2 1.115356266134 109.02097627 309.01087683 H 5 4 3 1.103383778215 117.46704602 194.39821333 H 6 5 4 1.103503895440 119.66415099 181.21864168 H 7 6 5 1.111414294476 110.33093491 136.68403144 H 7 6 5 1.116304837360 109.54166913 251.18366027 H 8 3 2 1.113720049972 108.28716081 66.74686999 H 9 8 3 1.106863986971 115.39614887 316.99878060 H 10 9 8 1.103611863007 121.28236944 356.34546070 H 10 9 8 1.100990392665 121.72681805 176.75909750 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540450184743 0.00000000 0.00000000 C 2 1 0 2.851816407772 127.82535509 0.00000000 C 3 2 1 2.926036686440 108.84146228 110.73375783 C 4 3 2 2.840401517106 113.37840412 186.32334542 C 5 4 3 2.545023771998 122.81336250 14.50002751 C 6 5 4 2.840490495142 123.06107134 1.35582192 C 3 2 1 2.922384116895 116.36613541 345.06227705 C 8 3 2 2.849193027698 113.32632899 305.81582009 C 9 8 3 2.539320195782 125.43648907 140.51123007 H 1 2 3 2.081215514936 120.74251019 182.89256932 H 1 2 3 2.078895956222 122.41498834 3.93561042 H 2 1 3 2.091215971642 118.14210660 176.35772405 H 3 2 1 2.110552964678 107.33322803 225.74432366 H 4 3 2 2.102140153656 109.47827507 63.09980047 H 4 3 2 2.107717884747 109.02097627 309.01087683 H 5 4 3 2.085093161437 117.46704602 194.39821333 H 6 5 4 2.085320150098 119.66415099 181.21864168 H 7 6 5 2.100268637885 110.33093491 136.68403144 H 7 6 5 2.109510424582 109.54166913 251.18366027 H 8 3 2 2.104625884304 108.28716081 66.74686999 H 9 8 3 2.091669802875 115.39614887 316.99878060 H 10 9 8 2.085524179230 121.28236944 356.34546070 H 10 9 8 2.080570318216 121.72681805 176.75909750 --------------------- 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 ... 50149 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 90386 la=0 lb=0: 5129 shell pairs la=1 lb=0: 12155 shell pairs la=1 lb=1: 6951 shell pairs la=2 lb=0: 6138 shell pairs la=2 lb=1: 6970 shell pairs la=2 lb=2: 1798 shell pairs la=3 lb=0: 2970 shell pairs la=3 lb=1: 3237 shell pairs la=3 lb=2: 1660 shell pairs la=3 lb=3: 401 shell pairs la=4 lb=0: 910 shell pairs la=4 lb=1: 1026 shell pairs la=4 lb=2: 518 shell pairs la=4 lb=3: 240 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 = 70.74 MB left = 4025.26 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= 510.626015616520 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.931e-06 Time for diagonalization ... 0.103 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.069 sec Total time needed ... 0.179 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 ... 109333 Total number of batches ... 1720 Average number of points per batch ... 63 Average number of grid points per atom ... 4556 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: 128.1 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 .... 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 .... 510.6260156165 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.3 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 73.992229259 EX = -55.176523251 EC = -2.413953765 EX+EC = -57.590477016 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: 122.5 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 -389.3963847707472041 0.00e+00 1.08e-03 2.13e-02 1.56e-01 0.700 5.2 2 -389.5223260600238291 -1.26e-01 8.18e-04 1.71e-02 7.97e-02 0.700 4.8 ***Turning on AO-DIIS*** 3 -389.5703194022482876 -4.80e-02 4.65e-04 1.03e-02 2.79e-02 0.700 4.5 4 -389.5978399907895664 -2.75e-02 1.04e-03 2.95e-02 1.45e-02 0.000 4.4 5 -389.6586986936162020 -6.09e-02 1.17e-04 2.52e-03 5.94e-03 0.000 4.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6591731215002028 -4.74e-04 5.18e-05 8.06e-04 1.27e-03 4.5 *** Restarting incremental Fock matrix formation *** 7 -389.6592034331231389 -3.03e-05 6.29e-05 1.61e-03 2.89e-04 5.0 8 -389.6591977993637101 5.63e-06 1.76e-05 5.30e-04 8.49e-04 4.1 9 -389.6592084665584252 -1.07e-05 1.70e-05 3.57e-04 1.49e-04 3.8 10 -389.6592081130216911 3.54e-07 4.45e-06 1.17e-04 7.98e-05 3.7 11 -389.6592092667157203 -1.15e-06 3.53e-06 7.14e-05 1.73e-05 3.6 12 -389.6592093549626270 -8.82e-08 1.75e-06 6.93e-05 3.01e-05 3.5 13 -389.6592091904277595 1.65e-07 2.37e-06 9.33e-05 1.14e-05 3.4 14 -389.6592091702134439 2.02e-08 1.61e-06 6.60e-05 1.39e-05 3.4 15 -389.6592094585715813 -2.88e-07 4.64e-06 2.08e-04 1.19e-06 3.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.65920933988639 Eh -10603.16614 eV Components: Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV Electronic Energy : -900.28522495640618 Eh -24498.00643 eV One Electron Energy: -1536.13446536666970 Eh -41800.34389 eV Two Electron Energy: 635.84924041026352 Eh 17302.33747 eV Virial components: Potential Energy : -777.08627373486195 Eh -21145.59253 eV Kinetic Energy : 387.42706439497556 Eh 10542.42639 eV Virial Ratio : 2.00576145847838 DFT components: N(Alpha) : 37.000041976015 electrons N(Beta) : 37.000041976015 electrons N(Total) : 74.000083952030 electrons E(X) : -57.107396204575 Eh E(C) : -2.412364898655 Eh E(XC) : -59.519761103230 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.8836e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0817e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6357e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2724e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1937e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8771e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.003600 -272.2118 1 2.0000 -10.001977 -272.1676 2 2.0000 -9.997007 -272.0324 3 2.0000 -9.996647 -272.0226 4 2.0000 -9.993626 -271.9404 5 2.0000 -9.992144 -271.9001 6 2.0000 -9.987788 -271.7815 7 2.0000 -9.987169 -271.7647 8 2.0000 -9.983612 -271.6679 9 2.0000 -9.981672 -271.6151 10 2.0000 -0.789413 -21.4810 11 2.0000 -0.724861 -19.7245 12 2.0000 -0.721615 -19.6361 13 2.0000 -0.673174 -18.3180 14 2.0000 -0.659233 -17.9386 15 2.0000 -0.575748 -15.6669 16 2.0000 -0.573464 -15.6047 17 2.0000 -0.516645 -14.0586 18 2.0000 -0.494869 -13.4661 19 2.0000 -0.475900 -12.9499 20 2.0000 -0.442614 -12.0441 21 2.0000 -0.426666 -11.6102 22 2.0000 -0.406293 -11.0558 23 2.0000 -0.397849 -10.8260 24 2.0000 -0.379372 -10.3232 25 2.0000 -0.372121 -10.1259 26 2.0000 -0.363096 -9.8803 27 2.0000 -0.355240 -9.6666 28 2.0000 -0.339342 -9.2340 29 2.0000 -0.325528 -8.8581 30 2.0000 -0.321050 -8.7362 31 2.0000 -0.298830 -8.1316 32 2.0000 -0.285779 -7.7764 33 2.0000 -0.278540 -7.5795 34 2.0000 -0.234126 -6.3709 35 2.0000 -0.221510 -6.0276 36 2.0000 -0.216749 -5.8981 37 0.0000 -0.026582 -0.7233 38 0.0000 -0.021981 -0.5981 39 0.0000 -0.017076 -0.4647 40 0.0000 -0.003931 -0.1070 41 0.0000 0.002917 0.0794 42 0.0000 0.010142 0.2760 43 0.0000 0.011522 0.3135 44 0.0000 0.029217 0.7950 45 0.0000 0.033062 0.8997 46 0.0000 0.039101 1.0640 47 0.0000 0.043343 1.1794 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.221836 1 C : -0.131604 2 C : -0.139738 3 C : -0.114902 4 C : -0.199580 5 C : -0.183175 6 C : -0.146926 7 C : -0.149745 8 C : -0.105947 9 C : -0.269340 10 H : 0.127241 11 H : 0.081763 12 H : 0.108112 13 H : 0.141311 14 H : 0.117476 15 H : 0.131835 16 H : 0.114184 17 H : 0.111491 18 H : 0.127546 19 H : 0.128132 20 H : 0.128372 21 H : 0.119418 22 H : 0.105059 23 H : 0.120853 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.239631 s : 3.239631 pz : 0.968199 p : 2.917553 px : 0.992779 py : 0.956574 dz2 : 0.009313 d : 0.058677 dxz : 0.008256 dyz : 0.009308 dx2y2 : 0.019191 dxy : 0.012610 f0 : 0.000584 f : 0.005506 f+1 : 0.000456 f-1 : 0.000959 f+2 : 0.000759 f-2 : 0.001031 f+3 : 0.000837 f-3 : 0.000879 g0 : 0.000038 g : 0.000468 g+1 : 0.000021 g-1 : 0.000034 g+2 : 0.000020 g-2 : 0.000078 g+3 : 0.000093 g-3 : 0.000054 g+4 : 0.000070 g-4 : 0.000058 1 C s : 3.236652 s : 3.236652 pz : 0.951124 p : 2.809240 px : 0.913019 py : 0.945097 dz2 : 0.007711 d : 0.076743 dxz : 0.025259 dyz : 0.011115 dx2y2 : 0.011351 dxy : 0.021307 f0 : 0.000954 f : 0.008395 f+1 : 0.000542 f-1 : 0.001074 f+2 : 0.001331 f-2 : 0.001409 f+3 : 0.001472 f-3 : 0.001613 g0 : 0.000043 g : 0.000574 g+1 : 0.000039 g-1 : 0.000038 g+2 : 0.000027 g-2 : 0.000089 g+3 : 0.000096 g-3 : 0.000075 g+4 : 0.000083 g-4 : 0.000085 2 C s : 3.426240 s : 3.426240 pz : 0.999883 p : 2.583720 px : 0.789428 py : 0.794408 dz2 : 0.034725 d : 0.120064 dxz : 0.028041 dyz : 0.014473 dx2y2 : 0.019857 dxy : 0.022969 f0 : 0.000900 f : 0.009193 f+1 : 0.001015 f-1 : 0.001420 f+2 : 0.001201 f-2 : 0.001092 f+3 : 0.001923 f-3 : 0.001642 g0 : 0.000046 g : 0.000521 g+1 : 0.000069 g-1 : 0.000044 g+2 : 0.000053 g-2 : 0.000039 g+3 : 0.000054 g-3 : 0.000063 g+4 : 0.000076 g-4 : 0.000078 3 C s : 3.241574 s : 3.241574 pz : 0.987746 p : 2.762502 px : 0.904901 py : 0.869855 dz2 : 0.019195 d : 0.103139 dxz : 0.031149 dyz : 0.013834 dx2y2 : 0.010824 dxy : 0.028137 f0 : 0.000744 f : 0.007227 f+1 : 0.000843 f-1 : 0.000968 f+2 : 0.000969 f-2 : 0.000996 f+3 : 0.001471 f-3 : 0.001236 g0 : 0.000033 g : 0.000460 g+1 : 0.000049 g-1 : 0.000034 g+2 : 0.000084 g-2 : 0.000024 g+3 : 0.000070 g-3 : 0.000053 g+4 : 0.000058 g-4 : 0.000056 4 C s : 3.268273 s : 3.268273 pz : 0.973988 p : 2.836779 px : 0.890588 py : 0.972203 dz2 : 0.004985 d : 0.085545 dxz : 0.024215 dyz : 0.011237 dx2y2 : 0.029439 dxy : 0.015668 f0 : 0.001134 f : 0.008398 f+1 : 0.000782 f-1 : 0.000658 f+2 : 0.000591 f-2 : 0.001131 f+3 : 0.002268 f-3 : 0.001834 g0 : 0.000024 g : 0.000585 g+1 : 0.000057 g-1 : 0.000035 g+2 : 0.000021 g-2 : 0.000046 g+3 : 0.000035 g-3 : 0.000082 g+4 : 0.000148 g-4 : 0.000138 5 C s : 3.258421 s : 3.258421 pz : 0.969804 p : 2.833324 px : 0.951556 py : 0.911963 dz2 : 0.007797 d : 0.082476 dxz : 0.012446 dyz : 0.019515 dx2y2 : 0.019445 dxy : 0.023273 f0 : 0.001004 f : 0.008369 f+1 : 0.000737 f-1 : 0.000885 f+2 : 0.000623 f-2 : 0.000945 f+3 : 0.002474 f-3 : 0.001702 g0 : 0.000026 g : 0.000585 g+1 : 0.000045 g-1 : 0.000039 g+2 : 0.000030 g-2 : 0.000046 g+3 : 0.000025 g-3 : 0.000084 g+4 : 0.000132 g-4 : 0.000158 6 C s : 3.271866 s : 3.271866 pz : 1.023162 p : 2.765148 px : 0.889772 py : 0.852215 dz2 : 0.019800 d : 0.102208 dxz : 0.023870 dyz : 0.021800 dx2y2 : 0.010083 dxy : 0.026653 f0 : 0.000838 f : 0.007243 f+1 : 0.000641 f-1 : 0.000808 f+2 : 0.000986 f-2 : 0.000935 f+3 : 0.001812 f-3 : 0.001223 g0 : 0.000049 g : 0.000461 g+1 : 0.000059 g-1 : 0.000043 g+2 : 0.000049 g-2 : 0.000028 g+3 : 0.000024 g-3 : 0.000048 g+4 : 0.000084 g-4 : 0.000076 7 C s : 3.423769 s : 3.423769 pz : 1.026201 p : 2.598893 px : 0.785273 py : 0.787420 dz2 : 0.037993 d : 0.117485 dxz : 0.023768 dyz : 0.012655 dx2y2 : 0.023929 dxy : 0.019141 f0 : 0.000990 f : 0.009078 f+1 : 0.000833 f-1 : 0.001415 f+2 : 0.001344 f-2 : 0.000862 f+3 : 0.002096 f-3 : 0.001538 g0 : 0.000067 g : 0.000519 g+1 : 0.000063 g-1 : 0.000046 g+2 : 0.000041 g-2 : 0.000034 g+3 : 0.000045 g-3 : 0.000062 g+4 : 0.000078 g-4 : 0.000082 8 C s : 3.195764 s : 3.195764 pz : 1.004944 p : 2.816132 px : 0.935912 py : 0.875277 dz2 : 0.028654 d : 0.084887 dxz : 0.007211 dyz : 0.011305 dx2y2 : 0.011176 dxy : 0.026542 f0 : 0.001085 f : 0.008584 f+1 : 0.000056 f-1 : 0.002397 f+2 : 0.001426 f-2 : 0.000876 f+3 : 0.001647 f-3 : 0.001096 g0 : 0.000113 g : 0.000579 g+1 : 0.000008 g-1 : 0.000087 g+2 : 0.000073 g-2 : 0.000006 g+3 : 0.000102 g-3 : 0.000092 g+4 : 0.000036 g-4 : 0.000062 9 C s : 3.266990 s : 3.266990 pz : 1.010161 p : 2.936796 px : 0.985370 py : 0.941266 dz2 : 0.018903 d : 0.059427 dxz : 0.003077 dyz : 0.016049 dx2y2 : 0.011316 dxy : 0.010083 f0 : 0.000812 f : 0.005659 f+1 : 0.000023 f-1 : 0.001282 f+2 : 0.001218 f-2 : 0.000557 f+3 : 0.000812 f-3 : 0.000955 g0 : 0.000097 g : 0.000467 g+1 : 0.000006 g-1 : 0.000075 g+2 : 0.000050 g-2 : 0.000005 g+3 : 0.000075 g-3 : 0.000090 g+4 : 0.000027 g-4 : 0.000041 10 H s : 0.827303 s : 0.827303 pz : 0.015020 p : 0.041070 px : 0.012803 py : 0.013247 dz2 : 0.000397 d : 0.004301 dxz : 0.001329 dyz : 0.000112 dx2y2 : 0.001167 dxy : 0.001296 f0 : 0.000003 f : 0.000085 f+1 : 0.000026 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000043 f-3 : 0.000007 11 H s : 0.862658 s : 0.862658 pz : 0.017099 p : 0.050596 px : 0.016701 py : 0.016796 dz2 : 0.000949 d : 0.004894 dxz : 0.000878 dyz : 0.001214 dx2y2 : 0.001005 dxy : 0.000846 f0 : 0.000012 f : 0.000089 f+1 : 0.000006 f-1 : 0.000011 f+2 : 0.000003 f-2 : 0.000046 f+3 : 0.000012 f-3 : 0.000001 12 H s : 0.845441 s : 0.845441 pz : 0.015524 p : 0.041553 px : 0.012148 py : 0.013881 dz2 : 0.000967 d : 0.004814 dxz : 0.001003 dyz : 0.000955 dx2y2 : 0.001061 dxy : 0.000828 f0 : 0.000012 f : 0.000080 f+1 : 0.000006 f-1 : 0.000007 f+2 : -0.000003 f-2 : 0.000046 f+3 : 0.000008 f-3 : 0.000004 13 H s : 0.803529 s : 0.803529 pz : 0.018272 p : 0.048836 px : 0.014457 py : 0.016108 dz2 : 0.001859 d : 0.006245 dxz : 0.001489 dyz : 0.001902 dx2y2 : 0.000580 dxy : 0.000414 f0 : 0.000026 f : 0.000079 f+1 : 0.000038 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000001 14 H s : 0.835566 s : 0.835566 pz : 0.011532 p : 0.041252 px : 0.015439 py : 0.014281 dz2 : 0.001218 d : 0.005620 dxz : 0.000884 dyz : 0.001003 dx2y2 : 0.001483 dxy : 0.001033 f0 : 0.000014 f : 0.000086 f+1 : 0.000002 f-1 : 0.000006 f+2 : 0.000008 f-2 : 0.000038 f+3 : 0.000017 f-3 : 0.000002 15 H s : 0.817452 s : 0.817452 pz : 0.013221 p : 0.044978 px : 0.017131 py : 0.014626 dz2 : 0.001488 d : 0.005650 dxz : 0.001354 dyz : 0.001499 dx2y2 : 0.000763 dxy : 0.000546 f0 : 0.000004 f : 0.000085 f+1 : 0.000055 f-1 : 0.000002 f+2 : 0.000021 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000000 16 H s : 0.838112 s : 0.838112 pz : 0.017471 p : 0.042819 px : 0.009931 py : 0.015416 dz2 : 0.000618 d : 0.004805 dxz : 0.000174 dyz : 0.001312 dx2y2 : 0.001187 dxy : 0.001514 f0 : 0.000010 f : 0.000080 f+1 : 0.000000 f-1 : 0.000014 f+2 : 0.000016 f-2 : 0.000001 f+3 : 0.000006 f-3 : 0.000032 17 H s : 0.840627 s : 0.840627 pz : 0.017784 p : 0.042974 px : 0.014286 py : 0.010903 dz2 : 0.000573 d : 0.004828 dxz : 0.001268 dyz : 0.000223 dx2y2 : 0.001228 dxy : 0.001537 f0 : 0.000007 f : 0.000080 f+1 : 0.000018 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000036 18 H s : 0.825443 s : 0.825443 pz : 0.013142 p : 0.041235 px : 0.014913 py : 0.013181 dz2 : 0.001441 d : 0.005689 dxz : 0.000960 dyz : 0.000847 dx2y2 : 0.001516 dxy : 0.000925 f0 : 0.000012 f : 0.000086 f+1 : 0.000007 f-1 : 0.000008 f+2 : -0.000001 f-2 : 0.000044 f+3 : 0.000009 f-3 : 0.000007 19 H s : 0.823469 s : 0.823469 pz : 0.010236 p : 0.042817 px : 0.016113 py : 0.016467 dz2 : 0.001380 d : 0.005497 dxz : 0.001519 dyz : 0.001638 dx2y2 : 0.000620 dxy : 0.000341 f0 : 0.000021 f : 0.000085 f+1 : 0.000042 f-1 : 0.000010 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000001 20 H s : 0.816271 s : 0.816271 pz : 0.015739 p : 0.048728 px : 0.016303 py : 0.016687 dz2 : 0.002035 d : 0.006549 dxz : 0.001728 dyz : 0.002010 dx2y2 : 0.000434 dxy : 0.000341 f0 : 0.000047 f : 0.000080 f+1 : 0.000027 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 21 H s : 0.832201 s : 0.832201 pz : 0.017084 p : 0.043472 px : 0.016541 py : 0.009846 dz2 : 0.001671 d : 0.004833 dxz : 0.001216 dyz : 0.001751 dx2y2 : 0.000129 dxy : 0.000065 f0 : 0.000083 f : 0.000077 f+1 : -0.000001 f-1 : -0.000006 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.845403 s : 0.845403 pz : 0.015807 p : 0.045057 px : 0.017803 py : 0.011447 dz2 : 0.001568 d : 0.004395 dxz : 0.001255 dyz : 0.001476 dx2y2 : 0.000072 dxy : 0.000024 f0 : 0.000086 f : 0.000085 f+1 : 0.000001 f-1 : -0.000002 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 H s : 0.831946 s : 0.831946 pz : 0.011610 p : 0.042799 px : 0.017992 py : 0.013197 dz2 : 0.000738 d : 0.004317 dxz : 0.000206 dyz : 0.001273 dx2y2 : 0.001016 dxy : 0.001084 f0 : 0.000017 f : 0.000085 f+1 : 0.000000 f-1 : -0.000003 f+2 : 0.000045 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000025 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.231688 1 C : 0.074198 2 C : -0.044535 3 C : 0.103415 4 C : 0.089364 5 C : 0.089761 6 C : 0.104517 7 C : -0.046930 8 C : 0.070948 9 C : 0.227576 10 H : -0.096161 11 H : -0.095705 12 H : -0.069282 13 H : -0.029606 14 H : -0.043862 15 H : -0.041470 16 H : -0.076404 17 H : -0.075911 18 H : -0.042294 19 H : -0.042210 20 H : -0.030784 21 H : -0.063623 22 H : -0.093880 23 H : -0.098810 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.565847 s : 2.565847 pz : 0.874748 p : 2.793571 px : 0.987373 py : 0.931450 dz2 : 0.047592 d : 0.368646 dxz : 0.046617 dyz : 0.079869 dx2y2 : 0.108175 dxy : 0.086394 f0 : 0.002792 f : 0.037870 f+1 : 0.004888 f-1 : 0.003931 f+2 : 0.005430 f-2 : 0.006841 f+3 : 0.006493 f-3 : 0.007495 g0 : 0.000337 g : 0.002378 g+1 : 0.000194 g-1 : 0.000203 g+2 : 0.000139 g-2 : 0.000279 g+3 : 0.000382 g-3 : 0.000362 g+4 : 0.000332 g-4 : 0.000151 1 C s : 2.557875 s : 2.557875 pz : 0.869237 p : 2.753289 px : 0.948122 py : 0.935930 dz2 : 0.058855 d : 0.559405 dxz : 0.122788 dyz : 0.087319 dx2y2 : 0.134421 dxy : 0.156022 f0 : 0.005393 f : 0.052349 f+1 : 0.005342 f-1 : 0.004349 f+2 : 0.008543 f-2 : 0.007906 f+3 : 0.008429 f-3 : 0.012387 g0 : 0.000352 g : 0.002884 g+1 : 0.000310 g-1 : 0.000204 g+2 : 0.000116 g-2 : 0.000320 g+3 : 0.000382 g-3 : 0.000448 g+4 : 0.000429 g-4 : 0.000323 2 C s : 2.494126 s : 2.494126 pz : 0.927470 p : 2.754585 px : 0.927989 py : 0.899126 dz2 : 0.150610 d : 0.720623 dxz : 0.126060 dyz : 0.115537 dx2y2 : 0.175884 dxy : 0.152531 f0 : 0.008135 f : 0.072882 f+1 : 0.009540 f-1 : 0.010082 f+2 : 0.010086 f-2 : 0.009035 f+3 : 0.013635 f-3 : 0.012369 g0 : 0.000189 g : 0.002319 g+1 : 0.000341 g-1 : 0.000149 g+2 : 0.000212 g-2 : 0.000207 g+3 : 0.000291 g-3 : 0.000247 g+4 : 0.000338 g-4 : 0.000345 3 C s : 2.491237 s : 2.491237 pz : 0.931688 p : 2.759251 px : 0.926663 py : 0.900900 dz2 : 0.088203 d : 0.583762 dxz : 0.136391 dyz : 0.104653 dx2y2 : 0.122671 dxy : 0.131844 f0 : 0.006403 f : 0.060482 f+1 : 0.009258 f-1 : 0.006985 f+2 : 0.008154 f-2 : 0.008557 f+3 : 0.012166 f-3 : 0.008958 g0 : 0.000176 g : 0.001852 g+1 : 0.000213 g-1 : 0.000119 g+2 : 0.000293 g-2 : 0.000064 g+3 : 0.000321 g-3 : 0.000134 g+4 : 0.000288 g-4 : 0.000244 4 C s : 2.556215 s : 2.556215 pz : 0.796575 p : 2.752202 px : 0.972250 py : 0.983377 dz2 : 0.040848 d : 0.545977 dxz : 0.114061 dyz : 0.039051 dx2y2 : 0.208794 dxy : 0.143224 f0 : 0.003709 f : 0.053334 f+1 : 0.005209 f-1 : 0.002975 f+2 : 0.004267 f-2 : 0.008359 f+3 : 0.015793 f-3 : 0.013022 g0 : 0.000139 g : 0.002908 g+1 : 0.000434 g-1 : 0.000301 g+2 : 0.000321 g-2 : 0.000282 g+3 : 0.000148 g-3 : 0.000245 g+4 : 0.000518 g-4 : 0.000521 5 C s : 2.556226 s : 2.556226 pz : 0.792532 p : 2.751951 px : 1.006045 py : 0.953374 dz2 : 0.047973 d : 0.545860 dxz : 0.044034 dyz : 0.099833 dx2y2 : 0.193145 dxy : 0.160874 f0 : 0.003182 f : 0.053294 f+1 : 0.003896 f-1 : 0.005446 f+2 : 0.005104 f-2 : 0.006614 f+3 : 0.017037 f-3 : 0.012015 g0 : 0.000172 g : 0.002908 g+1 : 0.000364 g-1 : 0.000287 g+2 : 0.000410 g-2 : 0.000312 g+3 : 0.000097 g-3 : 0.000222 g+4 : 0.000330 g-4 : 0.000715 6 C s : 2.491190 s : 2.491190 pz : 0.944494 p : 2.758667 px : 0.890703 py : 0.923471 dz2 : 0.091309 d : 0.583358 dxz : 0.114279 dyz : 0.104969 dx2y2 : 0.130541 dxy : 0.142260 f0 : 0.007047 f : 0.060415 f+1 : 0.007595 f-1 : 0.006506 f+2 : 0.007423 f-2 : 0.009699 f+3 : 0.012470 f-3 : 0.009675 g0 : 0.000105 g : 0.001853 g+1 : 0.000250 g-1 : 0.000138 g+2 : 0.000175 g-2 : 0.000178 g+3 : 0.000146 g-3 : 0.000248 g+4 : 0.000334 g-4 : 0.000279 7 C s : 2.491517 s : 2.491517 pz : 0.940482 p : 2.761752 px : 0.900116 py : 0.921154 dz2 : 0.161613 d : 0.717890 dxz : 0.113141 dyz : 0.118696 dx2y2 : 0.168356 dxy : 0.156084 f0 : 0.009469 f : 0.073478 f+1 : 0.007912 f-1 : 0.010509 f+2 : 0.010873 f-2 : 0.008386 f+3 : 0.014559 f-3 : 0.011771 g0 : 0.000258 g : 0.002293 g+1 : 0.000295 g-1 : 0.000122 g+2 : 0.000218 g-2 : 0.000203 g+3 : 0.000251 g-3 : 0.000250 g+4 : 0.000353 g-4 : 0.000344 8 C s : 2.556200 s : 2.556200 pz : 0.983320 p : 2.749605 px : 0.763419 py : 1.002865 dz2 : 0.174464 d : 0.566629 dxz : 0.021288 dyz : 0.151389 dx2y2 : 0.103349 dxy : 0.116138 f0 : 0.007801 f : 0.053755 f+1 : 0.000207 f-1 : 0.017415 f+2 : 0.007734 f-2 : 0.007656 f+3 : 0.005894 f-3 : 0.007047 g0 : 0.000559 g : 0.002863 g+1 : 0.000023 g-1 : 0.000223 g+2 : 0.000499 g-2 : 0.000025 g+3 : 0.000273 g-3 : 0.000491 g+4 : 0.000280 g-4 : 0.000491 9 C s : 2.569599 s : 2.569599 pz : 0.986526 p : 2.797747 px : 0.794020 py : 1.017202 dz2 : 0.128196 d : 0.365079 dxz : 0.011594 dyz : 0.119294 dx2y2 : 0.072206 dxy : 0.033789 f0 : 0.007406 f : 0.037626 f+1 : 0.000238 f-1 : 0.010503 f+2 : 0.007234 f-2 : 0.004489 f+3 : 0.002215 f-3 : 0.005541 g0 : 0.000488 g : 0.002373 g+1 : 0.000027 g-1 : 0.000214 g+2 : 0.000325 g-2 : 0.000042 g+3 : 0.000121 g-3 : 0.000563 g+4 : 0.000282 g-4 : 0.000311 10 H s : 0.790748 s : 0.790748 pz : 0.064257 p : 0.241991 px : 0.116886 py : 0.060849 dz2 : 0.005579 d : 0.061787 dxz : 0.019162 dyz : 0.000923 dx2y2 : 0.015961 dxy : 0.020161 f0 : 0.000191 f : 0.001634 f+1 : 0.000208 f-1 : 0.000035 f+2 : 0.000306 f-2 : 0.000059 f+3 : 0.000363 f-3 : 0.000472 11 H s : 0.777647 s : 0.777647 pz : 0.087075 p : 0.253809 px : 0.081048 py : 0.085687 dz2 : 0.013904 d : 0.062612 dxz : 0.010395 dyz : 0.013845 dx2y2 : 0.013785 dxy : 0.010684 f0 : 0.000162 f : 0.001638 f+1 : 0.000153 f-1 : 0.000328 f+2 : 0.000332 f-2 : 0.000289 f+3 : 0.000167 f-3 : 0.000206 12 H s : 0.770660 s : 0.770660 pz : 0.081664 p : 0.233487 px : 0.070994 py : 0.080829 dz2 : 0.013411 d : 0.063463 dxz : 0.011441 dyz : 0.013101 dx2y2 : 0.014301 dxy : 0.011210 f0 : 0.000161 f : 0.001671 f+1 : 0.000191 f-1 : 0.000277 f+2 : 0.000337 f-2 : 0.000305 f+3 : 0.000187 f-3 : 0.000213 13 H s : 0.727723 s : 0.727723 pz : 0.111336 p : 0.232046 px : 0.063692 py : 0.057018 dz2 : 0.021912 d : 0.068095 dxz : 0.018511 dyz : 0.020466 dx2y2 : 0.003847 dxy : 0.003359 f0 : 0.000513 f : 0.001742 f+1 : 0.000401 f-1 : 0.000453 f+2 : 0.000186 f-2 : 0.000163 f+3 : 0.000009 f-3 : 0.000016 14 H s : 0.744383 s : 0.744383 pz : 0.079462 p : 0.232224 px : 0.071149 py : 0.081613 dz2 : 0.014775 d : 0.065565 dxz : 0.009607 dyz : 0.013539 dx2y2 : 0.015495 dxy : 0.012148 f0 : 0.000151 f : 0.001689 f+1 : 0.000114 f-1 : 0.000371 f+2 : 0.000301 f-2 : 0.000298 f+3 : 0.000211 f-3 : 0.000244 15 H s : 0.738441 s : 0.738441 pz : 0.101060 p : 0.235629 px : 0.078188 py : 0.056382 dz2 : 0.019549 d : 0.065726 dxz : 0.016686 dyz : 0.016703 dx2y2 : 0.007183 dxy : 0.005605 f0 : 0.000380 f : 0.001674 f+1 : 0.000378 f-1 : 0.000279 f+2 : 0.000284 f-2 : 0.000266 f+3 : 0.000053 f-3 : 0.000035 16 H s : 0.777447 s : 0.777447 pz : 0.068503 p : 0.234233 px : 0.052748 py : 0.112983 dz2 : 0.006958 d : 0.063038 dxz : 0.001692 dyz : 0.018221 dx2y2 : 0.016467 dxy : 0.019700 f0 : 0.000148 f : 0.001686 f+1 : 0.000021 f-1 : 0.000288 f+2 : 0.000310 f-2 : 0.000109 f+3 : 0.000459 f-3 : 0.000350 17 H s : 0.777021 s : 0.777021 pz : 0.066896 p : 0.234147 px : 0.107628 py : 0.059622 dz2 : 0.006295 d : 0.063057 dxz : 0.017000 dyz : 0.002718 dx2y2 : 0.018348 dxy : 0.018696 f0 : 0.000167 f : 0.001686 f+1 : 0.000230 f-1 : 0.000047 f+2 : 0.000237 f-2 : 0.000155 f+3 : 0.000465 f-3 : 0.000384 18 H s : 0.742593 s : 0.742593 pz : 0.083573 p : 0.232036 px : 0.073275 py : 0.075189 dz2 : 0.017673 d : 0.065966 dxz : 0.011487 dyz : 0.011044 dx2y2 : 0.014822 dxy : 0.010939 f0 : 0.000232 f : 0.001699 f+1 : 0.000220 f-1 : 0.000250 f+2 : 0.000309 f-2 : 0.000293 f+3 : 0.000213 f-3 : 0.000181 19 H s : 0.739050 s : 0.739050 pz : 0.110165 p : 0.235918 px : 0.063639 py : 0.062114 dz2 : 0.020587 d : 0.065573 dxz : 0.018469 dyz : 0.018398 dx2y2 : 0.005065 dxy : 0.003053 f0 : 0.000488 f : 0.001670 f+1 : 0.000381 f-1 : 0.000352 f+2 : 0.000240 f-2 : 0.000169 f+3 : 0.000030 f-3 : 0.000010 20 H s : 0.730790 s : 0.730790 pz : 0.118162 p : 0.230510 px : 0.059953 py : 0.052394 dz2 : 0.022342 d : 0.067730 dxz : 0.019894 dyz : 0.021446 dx2y2 : 0.002253 dxy : 0.001796 f0 : 0.000545 f : 0.001754 f+1 : 0.000462 f-1 : 0.000520 f+2 : 0.000117 f-2 : 0.000099 f+3 : 0.000004 f-3 : 0.000007 21 H s : 0.766568 s : 0.766568 pz : 0.123367 p : 0.232027 px : 0.058963 py : 0.049697 dz2 : 0.022547 d : 0.063360 dxz : 0.018148 dyz : 0.022275 dx2y2 : 0.000284 dxy : 0.000105 f0 : 0.000545 f : 0.001668 f+1 : 0.000507 f-1 : 0.000605 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.787286 s : 0.787286 pz : 0.122025 p : 0.242816 px : 0.066396 py : 0.054394 dz2 : 0.020960 d : 0.062155 dxz : 0.019171 dyz : 0.021788 dx2y2 : 0.000158 dxy : 0.000078 f0 : 0.000514 f : 0.001624 f+1 : 0.000527 f-1 : 0.000568 f+2 : 0.000006 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000000 23 H s : 0.792905 s : 0.792905 pz : 0.072865 p : 0.242457 px : 0.069256 py : 0.100335 dz2 : 0.012255 d : 0.061812 dxz : 0.003802 dyz : 0.016890 dx2y2 : 0.013399 dxy : 0.015466 f0 : 0.000120 f : 0.001636 f+1 : 0.000000 f-1 : 0.000467 f+2 : 0.000288 f-2 : 0.000208 f+3 : 0.000335 f-3 : 0.000218 ***************************** * 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 6.2218 6.0000 -0.2218 3.8683 3.8683 0.0000 1 C 6.1316 6.0000 -0.1316 3.7625 3.7625 0.0000 2 C 6.1397 6.0000 -0.1397 3.4752 3.4752 -0.0000 3 C 6.1149 6.0000 -0.1149 3.6978 3.6978 0.0000 4 C 6.1996 6.0000 -0.1996 3.8657 3.8657 -0.0000 5 C 6.1832 6.0000 -0.1832 3.8533 3.8533 -0.0000 6 C 6.1469 6.0000 -0.1469 3.6779 3.6779 -0.0000 7 C 6.1497 6.0000 -0.1497 3.5513 3.5513 -0.0000 8 C 6.1059 6.0000 -0.1059 3.7173 3.7173 -0.0000 9 C 6.2693 6.0000 -0.2693 3.8619 3.8619 -0.0000 10 H 0.8728 1.0000 0.1272 1.0103 1.0103 0.0000 11 H 0.9182 1.0000 0.0818 1.0589 1.0589 0.0000 12 H 0.8919 1.0000 0.1081 1.0088 1.0088 0.0000 13 H 0.8587 1.0000 0.1413 1.0426 1.0426 -0.0000 14 H 0.8825 1.0000 0.1175 1.0042 1.0042 0.0000 15 H 0.8682 1.0000 0.1318 1.0103 1.0103 0.0000 16 H 0.8858 1.0000 0.1142 1.0138 1.0138 0.0000 17 H 0.8885 1.0000 0.1115 1.0169 1.0169 -0.0000 18 H 0.8725 1.0000 0.1275 1.0037 1.0037 -0.0000 19 H 0.8719 1.0000 0.1281 1.0115 1.0115 -0.0000 20 H 0.8716 1.0000 0.1284 1.0235 1.0235 -0.0000 21 H 0.8806 1.0000 0.1194 1.0183 1.0183 -0.0000 22 H 0.8949 1.0000 0.1051 1.0391 1.0391 -0.0000 23 H 0.8791 1.0000 0.1209 1.0232 1.0232 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8215 B( 0-C , 10-H ) : 0.9932 B( 0-C , 11-H ) : 1.0026 B( 1-C , 2-C ) : 0.9582 B( 1-C , 12-H ) : 1.0055 B( 2-C , 3-C ) : 0.7734 B( 2-C , 7-C ) : 0.7510 B( 2-C , 13-H ) : 0.9657 B( 3-C , 4-C ) : 0.9906 B( 3-C , 14-H ) : 0.9705 B( 3-C , 15-H ) : 0.9726 B( 4-C , 5-C ) : 1.7988 B( 4-C , 16-H ) : 1.0086 B( 5-C , 6-C ) : 0.9958 B( 5-C , 17-H ) : 1.0084 B( 6-C , 7-C ) : 0.7715 B( 6-C , 18-H ) : 0.9756 B( 6-C , 19-H ) : 0.9579 B( 7-C , 8-C ) : 0.9554 B( 7-C , 20-H ) : 0.9639 B( 8-C , 9-C ) : 1.7997 B( 8-C , 21-H ) : 0.9947 B( 9-C , 22-H ) : 1.0091 B( 9-C , 23-H ) : 1.0058 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 6 sec Total time .... 66.357 sec Sum of individual times .... 63.196 sec ( 95.2%) SCF preparation .... 0.622 sec ( 0.9%) Fock matrix formation .... 57.377 sec ( 86.5%) Startup .... 0.185 sec ( 0.3% of F) Split-RI-J .... 37.568 sec ( 65.5% of F) XC integration .... 21.973 sec ( 38.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.646 sec ( 7.5% of XC) Density eval. .... 8.536 sec ( 38.8% of XC) XC-Functional eval. .... 0.121 sec ( 0.6% of XC) XC-Potential eval. .... 10.474 sec ( 47.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.577 sec ( 0.9%) Total Energy calculation .... 0.236 sec ( 0.4%) Population analysis .... 0.194 sec ( 0.3%) Orbital Transformation .... 0.510 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.086 sec ( 3.1%) SOSCF solution .... 1.593 sec ( 2.4%) Finished LeanSCF after 66.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 152.6 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 ... ( -0.0578, -0.1170, -0.3485) 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 ( 19.5 sec) DFT XC-terms ... done ( 29.0 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 ( 0.8 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 6.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 56.8 sec) Property integrals calculated in 56.9 sec Maximum memory used throughout the entire PROPINT-calculation: 322.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.659209339886 ------------------------- -------------------- ************************************************************ * 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 ... -0.057800 -0.116961 -0.348539 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 = 1.4884e-01 ( 1.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.8127e-03 ( 1.6 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.0996e-05 ( 1.7 sec 3/ 3 done) CP-SCF equations solved in 5.0 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 187.0 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 ... -0.057800 -0.116961 -0.348539 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 : -389.6592093398863881 Eh Basis : AO X Y Z Electronic contribution: -0.825747200 -1.667735712 0.348922064 Nuclear contribution : 0.751790332 1.521275087 -0.304849410 ----------------------------------------- Total Dipole Moment : -0.073956868 -0.146460626 0.044072654 ----------------------------------------- Magnitude (a.u.) : 0.169890353 Magnitude (Debye) : 0.431826960 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.058170 0.040055 0.025505 Rotational constants in MHz : 1743.894733 1200.821350 764.626892 Dipole components along the rotational axes: x,y,z [a.u.] : -0.157606 0.014091 0.061842 x,y,z [Debye]: -0.400603 0.035816 0.157190 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.3 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) : 264.948 11.445 -0.041 6.325 254.426 -16.616 -1.311 -15.860 244.142 Paramagnetic contribution to the shielding tensor (ppm): -284.115 -0.020 -57.319 -6.494 -163.588 70.416 -62.834 65.382 -138.624 Total shielding tensor (ppm): -19.167 11.424 -57.360 -0.170 90.838 53.800 -64.145 49.523 105.519 Diagonalized sT*s matrix: sDSO 261.081 269.926 232.509 iso= 254.505 sPSO -307.505 -207.171 -71.651 iso= -195.442 --------------- --------------- --------------- Total -46.424 62.756 160.858 iso= 59.063 Orientation: X 0.9200806 0.2607260 -0.2923587 Y -0.0611768 0.8328083 0.5501707 Z 0.3869225 -0.4883158 0.7822011 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.116 10.551 2.062 10.059 252.811 -13.363 5.970 -16.061 244.524 Paramagnetic contribution to the shielding tensor (ppm): -300.609 20.773 -67.871 14.486 -194.145 90.641 -66.398 87.207 -181.074 Total shielding tensor (ppm): -29.492 31.324 -65.809 24.545 58.667 77.278 -60.427 71.146 63.450 Diagonalized sT*s matrix: sDSO 274.056 263.001 231.396 iso= 256.151 sPSO -234.639 -349.320 -91.868 iso= -225.276 --------------- --------------- --------------- Total 39.416 -86.319 139.527 iso= 30.875 Orientation: X 0.6848771 -0.7118369 -0.1556649 Y 0.6387579 0.4837224 0.5983319 Z -0.3506161 -0.5092160 0.7859818 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.602 0.616 10.882 1.756 249.142 4.649 5.346 5.737 230.096 Paramagnetic contribution to the shielding tensor (ppm): -121.483 -11.331 -8.630 -3.521 -123.867 -2.090 -13.517 -2.085 -91.690 Total shielding tensor (ppm): 135.119 -10.715 2.252 -1.765 125.275 2.559 -8.171 3.652 138.406 Diagonalized sT*s matrix: sDSO 249.887 248.442 237.511 iso= 245.280 sPSO -127.779 -114.099 -95.161 iso= -112.347 --------------- --------------- --------------- Total 122.108 134.343 142.350 iso= 132.933 Orientation: X 0.4291138 -0.6666553 -0.6094523 Y 0.8991413 0.2509847 0.3585410 Z -0.0860600 -0.7018386 0.7071183 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.067 4.726 1.661 3.014 248.626 7.118 0.839 7.845 240.549 Paramagnetic contribution to the shielding tensor (ppm): -111.892 8.755 -0.628 14.842 -105.987 -1.615 -1.035 -0.279 -98.293 Total shielding tensor (ppm): 136.176 13.480 1.033 17.856 142.640 5.503 -0.196 7.566 142.256 Diagonalized sT*s matrix: sDSO 242.709 239.433 255.101 iso= 245.748 sPSO -120.069 -98.345 -97.759 iso= -105.391 --------------- --------------- --------------- Total 122.640 141.089 157.342 iso= 140.357 Orientation: X 0.7333273 0.3725384 0.5687233 Y -0.6487689 0.1333072 0.7492183 Z 0.2032977 -0.9183923 0.3394491 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.531 -0.284 6.732 -1.814 260.717 9.393 5.972 8.232 226.598 Paramagnetic contribution to the shielding tensor (ppm): -242.709 -48.585 -38.790 -40.218 -281.776 -55.752 -33.545 -59.283 -95.554 Total shielding tensor (ppm): 25.822 -48.869 -32.058 -42.032 -21.059 -46.359 -27.573 -51.051 131.043 Diagonalized sT*s matrix: sDSO 268.917 263.374 223.555 iso= 251.949 sPSO -226.225 -317.874 -75.940 iso= -206.680 --------------- --------------- --------------- Total 42.691 -54.500 147.616 iso= 45.269 Orientation: X 0.9657441 0.2171196 -0.1421176 Y -0.2473749 0.9357187 -0.2514680 Z 0.0783835 0.2780101 0.9573747 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.556 -2.167 4.901 -2.275 267.102 9.891 5.108 9.460 227.647 Paramagnetic contribution to the shielding tensor (ppm): -270.788 -46.427 -37.555 -56.604 -259.833 -48.910 -33.231 -47.508 -91.329 Total shielding tensor (ppm): -7.232 -48.594 -32.654 -58.878 7.270 -39.019 -28.123 -38.047 136.318 Diagonalized sT*s matrix: sDSO 269.216 264.302 224.787 iso= 252.768 sPSO -227.494 -318.124 -76.333 iso= -207.317 --------------- --------------- --------------- Total 41.722 -53.821 148.454 iso= 45.452 Orientation: X 0.4238202 0.9019477 -0.0828664 Y -0.8919105 0.3996656 -0.2115730 Z -0.1577089 0.1635783 0.9738429 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.063 4.466 0.377 6.587 251.225 3.976 3.263 3.097 237.610 Paramagnetic contribution to the shielding tensor (ppm): -115.711 11.482 4.480 7.965 -102.121 -3.984 -1.388 -2.944 -106.699 Total shielding tensor (ppm): 137.352 15.948 4.856 14.553 149.104 -0.007 1.875 0.153 130.911 Diagonalized sT*s matrix: sDSO 245.787 238.659 257.451 iso= 247.299 sPSO -120.307 -106.478 -97.745 iso= -108.177 --------------- --------------- --------------- Total 125.480 132.181 159.706 iso= 139.122 Orientation: X 0.7516720 0.3369505 0.5669687 Y -0.4799302 -0.3102047 0.8206339 Z -0.4523894 0.8889530 0.0714595 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.068 -0.270 6.759 2.039 255.151 5.415 3.170 10.271 228.178 Paramagnetic contribution to the shielding tensor (ppm): -131.349 -2.680 -11.165 -7.779 -112.804 -2.320 -1.613 4.734 -93.216 Total shielding tensor (ppm): 121.719 -2.950 -4.405 -5.740 142.347 3.095 1.557 15.006 134.962 Diagonalized sT*s matrix: sDSO 252.759 230.158 253.480 iso= 245.465 sPSO -131.930 -101.088 -104.351 iso= -112.456 --------------- --------------- --------------- Total 120.829 129.069 149.129 iso= 133.009 Orientation: X 0.9753763 -0.1576803 -0.1542010 Y 0.2138980 0.5059360 0.8356293 Z -0.0537465 -0.8480364 0.5272055 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 243.770 -3.871 0.945 0.584 278.090 1.865 0.186 1.048 260.278 Paramagnetic contribution to the shielding tensor (ppm): -105.405 2.034 1.182 1.577 -258.495 -47.155 -3.481 -38.181 -339.279 Total shielding tensor (ppm): 138.365 -1.837 2.127 2.161 19.595 -45.290 -3.295 -37.134 -79.001 Diagonalized sT*s matrix: sDSO 275.909 262.381 243.847 iso= 260.713 sPSO -241.930 -355.338 -105.911 iso= -234.393 --------------- --------------- --------------- Total 33.979 -92.957 137.936 iso= 26.319 Orientation: X 0.0117994 -0.0401894 -0.9991224 Y 0.9609633 0.2766759 0.0002195 Z -0.2764242 0.9601225 -0.0418852 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 233.556 -2.067 0.766 -2.287 272.649 -6.810 1.789 -4.294 258.410 Paramagnetic contribution to the shielding tensor (ppm): -83.109 -3.426 0.128 2.263 -224.172 -45.613 -2.603 -54.732 -271.963 Total shielding tensor (ppm): 150.448 -5.493 0.893 -0.024 48.477 -52.423 -0.814 -59.026 -13.553 Diagonalized sT*s matrix: sDSO 256.708 274.017 233.891 iso= 254.872 sPSO -301.910 -193.963 -83.371 iso= -193.081 --------------- --------------- --------------- Total -45.202 80.054 150.519 iso= 61.790 Orientation: X 0.0096307 0.0479647 -0.9988026 Y 0.4239821 0.9044230 0.0475205 Z 0.9056194 -0.4239321 -0.0116259 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.657 6.870 2.352 5.141 22.005 -6.704 2.951 -6.416 18.273 Paramagnetic contribution to the shielding tensor (ppm): -17.064 -5.410 -3.256 -3.474 4.450 6.148 -5.325 5.461 6.604 Total shielding tensor (ppm): 26.592 1.459 -0.903 1.668 26.454 -0.556 -2.373 -0.955 24.877 Diagonalized sT*s matrix: sDSO 28.533 16.536 38.865 iso= 27.978 sPSO -4.662 8.677 -10.027 iso= -2.004 --------------- --------------- --------------- Total 23.871 25.214 28.838 iso= 25.974 Orientation: X 0.5399196 0.4532259 0.7092765 Y -0.0960648 -0.8039687 0.5868610 Z 0.8362167 -0.3849943 -0.3905394 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.892 2.834 2.145 -3.068 34.045 -7.045 2.831 -5.190 31.431 Paramagnetic contribution to the shielding tensor (ppm): -7.978 -0.143 -5.849 4.246 -7.368 5.437 -4.220 4.342 -8.297 Total shielding tensor (ppm): 27.914 2.690 -3.704 1.177 26.677 -1.608 -1.390 -0.848 23.134 Diagonalized sT*s matrix: sDSO 32.677 33.031 35.660 iso= 33.789 sPSO -10.673 -7.703 -5.267 iso= -7.881 --------------- --------------- --------------- Total 22.004 25.329 30.392 iso= 25.908 Orientation: X 0.3853116 0.5249301 0.7589357 Y 0.1064281 -0.8422302 0.5285086 Z 0.9166286 -0.1228684 -0.3803884 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.097 -4.696 5.458 -1.315 29.573 -8.694 5.902 -10.306 30.339 Paramagnetic contribution to the shielding tensor (ppm): -9.399 6.746 -5.415 3.278 -5.052 8.474 -5.291 10.082 -6.162 Total shielding tensor (ppm): 26.698 2.049 0.044 1.963 24.521 -0.220 0.611 -0.225 24.178 Diagonalized sT*s matrix: sDSO 26.367 37.866 31.777 iso= 32.003 sPSO -3.171 -13.564 -3.877 iso= -6.871 --------------- --------------- --------------- Total 23.195 24.302 27.900 iso= 25.132 Orientation: X -0.4892170 0.1441918 -0.8601601 Y 0.7999457 -0.3187642 -0.5084056 Z 0.3474962 0.9368021 -0.0405993 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.326 1.561 -1.501 4.172 29.340 -0.048 -5.304 -1.211 38.122 Paramagnetic contribution to the shielding tensor (ppm): -6.089 -1.496 1.280 -5.065 -2.614 -1.255 4.856 0.104 -5.255 Total shielding tensor (ppm): 27.237 0.065 -0.222 -0.893 26.726 -1.302 -0.448 -1.107 32.867 Diagonalized sT*s matrix: sDSO 31.819 30.584 38.384 iso= 33.596 sPSO -5.550 -3.129 -5.278 iso= -4.652 --------------- --------------- --------------- Total 26.268 27.456 33.106 iso= 28.943 Orientation: X 0.4311174 0.9012494 -0.0434428 Y 0.8837055 -0.4314684 -0.1813827 Z 0.1822152 -0.0398066 0.9824526 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.620 -5.178 2.476 -5.522 34.428 -4.056 -1.046 -4.784 29.222 Paramagnetic contribution to the shielding tensor (ppm): -0.895 3.060 -0.505 3.528 -2.075 2.206 3.550 2.692 -2.726 Total shielding tensor (ppm): 27.725 -2.118 1.970 -1.994 32.353 -1.850 2.505 -2.092 26.496 Diagonalized sT*s matrix: sDSO 28.310 24.684 39.277 iso= 30.757 sPSO -3.537 3.032 -5.192 iso= -1.899 --------------- --------------- --------------- Total 24.773 27.717 34.085 iso= 28.858 Orientation: X -0.5746328 -0.7162936 0.3958797 Y 0.0537491 -0.5157030 -0.8550798 Z 0.8166445 -0.4700787 0.3348400 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.377 1.304 -7.866 -1.991 26.378 3.664 -6.793 4.035 35.765 Paramagnetic contribution to the shielding tensor (ppm): -0.430 -1.899 4.999 1.807 1.541 -1.761 3.802 -1.706 -5.708 Total shielding tensor (ppm): 29.947 -0.594 -2.868 -0.184 27.919 1.903 -2.991 2.329 30.057 Diagonalized sT*s matrix: sDSO 24.049 27.329 41.142 iso= 30.840 sPSO 1.996 1.026 -7.620 iso= -1.533 --------------- --------------- --------------- Total 26.045 28.355 33.522 iso= 29.307 Orientation: X -0.4168198 0.6632200 -0.6216112 Y 0.6388318 0.7002205 0.3187243 Z -0.6466492 0.2642544 0.7155518 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.324 4.507 3.223 1.418 42.324 7.792 2.226 7.956 15.693 Paramagnetic contribution to the shielding tensor (ppm): 0.221 -5.435 -2.899 -1.678 -16.372 -7.379 -1.576 -7.781 7.737 Total shielding tensor (ppm): 26.545 -0.928 0.324 -0.260 25.951 0.412 0.650 0.175 23.430 Diagonalized sT*s matrix: sDSO 13.559 43.256 27.526 iso= 28.114 sPSO 9.741 -17.561 -0.593 iso= -2.805 --------------- --------------- --------------- Total 23.300 25.695 26.933 iso= 25.309 Orientation: X -0.1708707 0.4805414 -0.8601646 Y -0.1480444 0.8505711 0.5045907 Z 0.9741078 0.2135623 -0.0741962 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.122 4.616 5.051 7.563 27.932 4.367 5.344 4.115 15.254 Paramagnetic contribution to the shielding tensor (ppm): -16.165 -4.886 -4.674 -8.592 -1.473 -3.898 -4.865 -3.708 8.310 Total shielding tensor (ppm): 25.957 -0.270 0.377 -1.029 26.459 0.469 0.479 0.408 23.563 Diagonalized sT*s matrix: sDSO 13.716 44.850 26.741 iso= 28.436 sPSO 9.673 -19.169 0.168 iso= -3.109 --------------- --------------- --------------- Total 23.389 25.681 26.909 iso= 25.327 Orientation: X -0.2033132 0.8048972 -0.5574982 Y -0.1826581 0.5282146 0.8292318 Z 0.9619250 0.2704253 0.0396279 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.318 -7.521 5.317 -3.427 28.651 -3.594 4.919 -1.960 30.971 Paramagnetic contribution to the shielding tensor (ppm): -4.156 6.605 -1.972 1.722 0.283 1.592 -1.510 -0.155 -3.928 Total shielding tensor (ppm): 31.162 -0.917 3.345 -1.705 28.935 -2.002 3.409 -2.114 27.044 Diagonalized sT*s matrix: sDSO 27.782 25.591 41.569 iso= 31.647 sPSO -3.004 2.772 -7.569 iso= -2.600 --------------- --------------- --------------- Total 24.778 28.363 33.999 iso= 29.047 Orientation: X -0.3975207 0.4912367 -0.7750250 Y 0.3003395 0.8677595 0.3959667 Z 0.8670487 -0.0753657 -0.4924901 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.636 -1.539 -6.707 0.861 26.306 4.648 -5.766 1.007 34.861 Paramagnetic contribution to the shielding tensor (ppm): -2.701 1.739 3.477 -1.331 1.736 -3.097 2.309 0.807 -5.560 Total shielding tensor (ppm): 29.935 0.200 -3.230 -0.470 28.042 1.551 -3.457 1.814 29.301 Diagonalized sT*s matrix: sDSO 25.999 27.583 40.221 iso= 31.268 sPSO -0.349 0.767 -6.944 iso= -2.175 --------------- --------------- --------------- Total 25.650 28.350 33.277 iso= 29.092 Orientation: X -0.5366154 0.4792890 -0.6944969 Y 0.4606085 0.8559754 0.2348318 Z -0.7070246 0.1938769 0.6800941 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.275 1.533 -1.458 0.208 31.271 1.613 -2.414 6.072 40.809 Paramagnetic contribution to the shielding tensor (ppm): -7.464 -1.485 0.229 0.767 -3.213 -2.871 1.470 -9.456 -10.780 Total shielding tensor (ppm): 27.811 0.048 -1.230 0.975 28.059 -1.258 -0.944 -3.385 30.028 Diagonalized sT*s matrix: sDSO 38.134 33.741 35.480 iso= 35.785 sPSO -11.640 -6.247 -3.570 iso= -7.152 --------------- --------------- --------------- Total 26.494 27.495 31.909 iso= 28.633 Orientation: X 0.1735240 0.9446147 -0.2785544 Y 0.7882093 -0.3027838 -0.5357688 Z 0.5904368 0.1265904 0.7970943 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.605 -0.252 -0.018 0.330 32.824 3.999 1.017 1.506 43.756 Paramagnetic contribution to the shielding tensor (ppm): -0.458 -0.340 0.016 -0.986 -4.448 -4.191 -1.269 -0.060 -21.143 Total shielding tensor (ppm): 25.147 -0.593 -0.002 -0.655 28.376 -0.192 -0.252 1.446 22.613 Diagonalized sT*s matrix: sDSO 43.198 25.856 33.130 iso= 34.061 sPSO -20.653 -0.825 -4.571 iso= -8.683 --------------- --------------- --------------- Total 22.546 25.031 28.559 iso= 25.379 Orientation: X 0.0209431 -0.9828400 0.1832676 Y -0.0884066 -0.1844103 -0.9788652 Z 0.9958643 0.0042984 -0.0907516 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.212 -1.130 0.021 -1.555 30.953 -3.245 1.660 -0.716 41.901 Paramagnetic contribution to the shielding tensor (ppm): 4.278 1.229 0.145 1.401 -2.011 -1.224 -1.741 -0.969 -18.293 Total shielding tensor (ppm): 25.491 0.099 0.166 -0.154 28.942 -4.469 -0.082 -1.685 23.608 Diagonalized sT*s matrix: sDSO 38.220 21.186 34.661 iso= 31.356 sPSO -16.011 4.305 -4.319 iso= -5.342 --------------- --------------- --------------- Total 22.209 25.491 30.342 iso= 26.014 Orientation: X -0.0122280 -0.9998686 0.0106461 Y 0.4391465 -0.0149351 -0.8982913 Z 0.8983322 -0.0063091 0.4392714 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 13.666 -0.897 -0.628 -1.864 42.308 5.806 0.543 6.321 29.260 Paramagnetic contribution to the shielding tensor (ppm): 11.356 0.281 0.562 1.655 -12.826 -6.552 -0.571 -9.037 -5.597 Total shielding tensor (ppm): 25.022 -0.616 -0.065 -0.209 29.482 -0.746 -0.028 -2.716 23.663 Diagonalized sT*s matrix: sDSO 32.833 13.704 38.696 iso= 28.411 sPSO -9.657 11.301 -8.710 iso= -2.356 --------------- --------------- --------------- Total 23.176 25.005 29.986 iso= 26.056 Orientation: X 0.0846089 0.9936684 -0.0739215 Y 0.2506332 0.0505788 0.9667599 Z 0.9643777 -0.1003236 -0.2447669 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 59.063 152.692 1 C 30.875 162.979 2 C 132.933 14.124 3 C 140.357 25.478 4 C 45.269 153.520 5 C 45.452 154.504 6 C 139.122 30.875 7 C 133.009 24.180 8 C 26.319 167.425 9 C 61.790 133.094 10 H 25.974 4.296 11 H 25.908 6.726 12 H 25.132 4.151 13 H 28.943 6.244 14 H 28.858 7.841 15 H 29.307 6.322 16 H 25.309 2.435 17 H 25.327 2.374 18 H 29.047 7.429 19 H 29.092 6.277 20 H 28.633 4.914 21 H 25.379 4.771 22 H 26.014 6.492 23 H 26.056 5.895 NMR shielding tensor and spin rotation calculation done in 2.3 sec Maximum memory used throughout the entire PROP-calculation: 144.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 140.330 sec (= 2.339 min) Startup calculation ... 4.347 sec (= 0.072 min) 3.1 % SCF iterations ... 68.569 sec (= 1.143 min) 48.9 % Property integrals ... 57.820 sec (= 0.964 min) 41.2 % SCF Response ... 6.310 sec (= 0.105 min) 4.5 % Property calculations ... 3.284 sec (= 0.055 min) 2.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 62 msec