***************** * 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 14:24:48 2026 * Host name: algochem-pc1 * Process ID: 79126 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} *********************************** *************************************** 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 -2.449462 -0.245890 0.168706 C -1.488406 0.889737 0.381353 C -0.232767 0.766684 -0.538035 C 0.762823 1.843459 -0.179561 C 2.059479 1.600374 0.115023 C 2.597026 0.238558 0.088859 C 1.812931 -0.814414 -0.233108 C 0.346520 -0.696656 -0.571932 C -0.474623 -1.684481 0.315587 C -1.955313 -1.500457 0.135971 H -3.525952 -0.045412 0.043225 H -1.968950 1.875952 0.220062 H -1.137631 0.887283 1.439949 H -0.600671 0.996076 -1.562768 H 0.372707 2.875073 -0.147562 H 2.732379 2.431219 0.379359 H 3.658987 0.082470 0.335503 H 2.233357 -1.834538 -0.241286 H 0.224236 -1.072003 -1.612240 H -0.156501 -2.724600 0.100073 H -0.201658 -1.493551 1.379913 H -2.608511 -2.374881 -0.017091 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 4 C 6.0000 0 12.011 3.891851 3.024269 0.217362 5 C 6.0000 0 12.011 4.907668 0.450809 0.167919 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795 8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373 9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683 11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857 12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109 13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204 14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852 15 H 1.0000 0 1.008 5.163448 4.594338 0.716885 16 H 1.0000 0 1.008 6.914483 0.155846 0.634009 17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964 18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692 19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111 20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658 21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502829353211 0.00000000 0.00000000 C 2 1 0 1.561103979136 111.80620704 0.00000000 C 3 2 1 1.509684555595 109.53397024 186.07633488 C 4 3 2 1.351734749356 123.78520219 127.00471717 C 5 4 3 1.464303298487 121.03048778 0.71666188 C 6 5 4 1.351746185827 121.04867792 0.12994447 C 7 6 5 1.509645610884 123.78955595 359.29467923 C 8 7 6 1.561334055363 109.50755403 232.50837190 C 1 2 3 1.348774692792 118.16556483 47.05605604 H 1 2 3 1.102164974015 120.21589171 227.12052916 H 2 1 3 1.108854070129 111.98491934 123.25270378 H 2 1 3 1.115201602383 109.49958933 240.58231158 H 3 2 1 1.112677744978 105.08112243 71.62320121 H 4 3 2 1.103377485022 116.14067842 308.13725898 H 5 4 3 1.101349783185 120.18044171 180.65441205 H 6 5 4 1.101343675698 118.80158825 180.01851483 H 7 6 5 1.103393799392 120.06154063 180.40208902 H 8 7 6 1.112690200338 106.87460550 119.18191812 H 9 8 7 1.108826147437 109.39669567 298.12604147 H 9 8 7 1.115237190198 107.78501871 52.96576755 H 10 1 2 1.102140161152 121.61500176 180.03658299 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839935903588 0.00000000 0.00000000 C 2 1 0 2.950058987142 111.80620704 0.00000000 C 3 2 1 2.852890358684 109.53397024 186.07633488 C 4 3 2 2.554408481988 123.78520219 127.00471717 C 5 4 3 2.767132211139 121.03048778 0.71666188 C 6 5 4 2.554430093786 121.04867792 0.12994447 C 7 6 5 2.852816763847 123.78955595 359.29467923 C 8 7 6 2.950493768200 109.50755403 232.50837190 C 1 2 3 2.548814785740 118.16556483 47.05605604 H 1 2 3 2.082789955288 120.21589171 227.12052916 H 2 1 3 2.095430515028 111.98491934 123.25270378 H 2 1 3 2.107425612613 109.49958933 240.58231158 H 3 2 1 2.102656213317 105.08112243 71.62320121 H 4 3 2 2.085081269026 116.14067842 308.13725898 H 5 4 3 2.081249467873 120.18044171 180.65441205 H 6 5 4 2.081237926396 118.80158825 180.01851483 H 7 6 5 2.085112098717 120.06154063 180.40208902 H 8 7 6 2.102679750537 106.87460550 119.18191812 H 9 8 7 2.095377748788 109.39669567 298.12604147 H 9 8 7 2.107492863838 107.78501871 52.96576755 H 10 1 2 2.082743065773 121.61500176 180.03658299 --------------------- 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 --------------------------------- 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 --------------------------------- 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 ---------------------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 22 Number of basis functions ... 1116 Number of shells ... 332 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 ... 4904 # of shells in Aux-J ... 1144 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4904 # of shells in Aux-JK ... 1144 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4904 # of shells in Aux-C ... 1144 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 332 => 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 ... 55278 Shell pairs after pre-screening ... 45205 Total number of primitive shell pairs ... 138162 Primitive shell pairs kept ... 82162 la=0 lb=0: 4395 shell pairs la=1 lb=0: 10706 shell pairs la=1 lb=1: 6309 shell pairs la=2 lb=0: 5445 shell pairs la=2 lb=1: 6388 shell pairs la=2 lb=2: 1671 shell pairs la=3 lb=0: 2647 shell pairs la=3 lb=1: 3009 shell pairs la=3 lb=2: 1560 shell pairs la=3 lb=3: 381 shell pairs la=4 lb=0: 867 shell pairs la=4 lb=1: 1012 shell pairs la=4 lb=2: 526 shell pairs la=4 lb=3: 242 shell pairs la=4 lb=4: 47 shell pairs Checking whether 4 symmetric matrices of dimension 1116 fit in memory :Max Core in MB = 4096.00 MB in use = 64.87 MB left = 4031.13 MB needed = 19.02 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.761e-06 Time for diagonalization ... 0.130 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.082 sec Total time needed ... 0.221 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 ... 102574 Total number of batches ... 1615 Average number of points per batch ... 63 Average number of grid points per atom ... 4662 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 117.1 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 .... 4904 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 1116 Nuclear Repulsion ENuc .... 502.6368588876 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 ( 0.4 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.7 sec) promolecular density results # of electrons = 71.993957398 EX = -54.616728125 EC = -2.371983097 EX+EC = -56.988711222 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 3.0 sec Maximum memory used throughout the entire GUESS-calculation: 112.0 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 -388.2254828779661580 0.00e+00 1.22e-03 4.79e-02 1.43e-01 0.700 8.7 2 -388.3383802964931988 -1.13e-01 9.24e-04 3.71e-02 6.92e-02 0.700 9.6 ***Turning on AO-DIIS*** 3 -388.3808441566233682 -4.25e-02 5.03e-04 9.73e-03 2.40e-02 0.700 10.7 4 -388.4056853609194491 -2.48e-02 1.16e-03 2.58e-02 1.46e-02 0.000 8.2 5 -388.4608664206310209 -5.52e-02 1.76e-04 6.07e-03 4.73e-03 0.000 8.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.4612843294279969 -4.18e-04 8.92e-05 2.62e-03 1.04e-03 7.8 *** Restarting incremental Fock matrix formation *** 7 -388.4613095596548078 -2.52e-05 1.17e-04 3.70e-03 2.11e-04 8.3 8 -388.4613118647786791 -2.31e-06 3.64e-05 1.17e-03 3.23e-04 7.5 9 -388.4613123365970182 -4.72e-07 3.36e-05 1.05e-03 3.08e-04 6.8 10 -388.4613131519338936 -8.15e-07 8.84e-06 2.49e-04 6.97e-05 6.2 11 -388.4613134710465943 -3.19e-07 1.09e-05 3.32e-04 2.49e-05 5.7 12 -388.4613135501619468 -7.91e-08 6.34e-06 3.78e-04 9.23e-06 5.3 13 -388.4613134354686395 1.15e-07 4.34e-06 2.40e-04 8.40e-06 6.3 14 -388.4613136817317240 -2.46e-07 9.28e-06 5.24e-04 5.18e-06 6.1 15 -388.4613136839222420 -2.19e-09 3.47e-06 1.42e-04 9.86e-06 7.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.46131351665150 Eh -10570.56974 eV Components: Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV Electronic Energy : -891.09817240427333 Eh -24248.01402 eV One Electron Energy: -1519.05494724424693 Eh -41335.58658 eV Two Electron Energy: 627.95677483997360 Eh 17087.57256 eV Virial components: Potential Energy : -774.75811648872593 Eh -21082.24015 eV Kinetic Energy : 386.29680297207443 Eh 10511.67041 eV Virial Ratio : 2.00560323183605 DFT components: N(Alpha) : 35.999977551338 electrons N(Beta) : 35.999977551338 electrons N(Total) : 71.999955102675 electrons E(X) : -56.444195004356 Eh E(C) : -2.370387345904 Eh E(XC) : -58.814582350260 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.1905e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4193e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4702e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0381e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8622e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7234e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.004087 -272.2251 1 2.0000 -10.004009 -272.2229 2 2.0000 -9.995276 -271.9853 3 2.0000 -9.995241 -271.9843 4 2.0000 -9.989234 -271.8209 5 2.0000 -9.989203 -271.8200 6 2.0000 -9.987611 -271.7767 7 2.0000 -9.987394 -271.7708 8 2.0000 -9.986054 -271.7343 9 2.0000 -9.985453 -271.7180 10 2.0000 -0.792304 -21.5597 11 2.0000 -0.745498 -20.2860 12 2.0000 -0.708835 -19.2884 13 2.0000 -0.678033 -18.4502 14 2.0000 -0.654247 -17.8030 15 2.0000 -0.577558 -15.7162 16 2.0000 -0.553173 -15.0526 17 2.0000 -0.540836 -14.7169 18 2.0000 -0.467942 -12.7333 19 2.0000 -0.463498 -12.6124 20 2.0000 -0.447192 -12.1687 21 2.0000 -0.428623 -11.6634 22 2.0000 -0.413128 -11.2418 23 2.0000 -0.377526 -10.2730 24 2.0000 -0.376181 -10.2364 25 2.0000 -0.371234 -10.1018 26 2.0000 -0.349586 -9.5127 27 2.0000 -0.337918 -9.1952 28 2.0000 -0.332280 -9.0418 29 2.0000 -0.313402 -8.5281 30 2.0000 -0.306963 -8.3529 31 2.0000 -0.281147 -7.6504 32 2.0000 -0.274699 -7.4749 33 2.0000 -0.271805 -7.3962 34 2.0000 -0.217678 -5.9233 35 2.0000 -0.185836 -5.0569 36 0.0000 -0.061955 -1.6859 37 0.0000 -0.023744 -0.6461 38 0.0000 -0.007886 -0.2146 39 0.0000 0.009762 0.2656 40 0.0000 0.009866 0.2685 41 0.0000 0.013492 0.3671 42 0.0000 0.027902 0.7593 43 0.0000 0.033445 0.9101 44 0.0000 0.037746 1.0271 45 0.0000 0.044980 1.2240 46 0.0000 0.049991 1.3603 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.171238 1 C : -0.186253 2 C : -0.044732 3 C : -0.192343 4 C : -0.115158 5 C : -0.113354 6 C : -0.192474 7 C : -0.044313 8 C : -0.186428 9 C : -0.168113 10 H : 0.096286 11 H : 0.125221 12 H : 0.135658 13 H : 0.120356 14 H : 0.110202 15 H : 0.120484 16 H : 0.120235 17 H : 0.109294 18 H : 0.119785 19 H : 0.125757 20 H : 0.135394 21 H : 0.095735 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.256973 s : 3.256973 pz : 0.966062 p : 2.818568 px : 0.978156 py : 0.874350 dz2 : 0.005478 d : 0.086615 dxz : 0.007004 dyz : 0.020670 dx2y2 : 0.038188 dxy : 0.015274 f0 : 0.000990 f : 0.008498 f+1 : 0.000902 f-1 : 0.000834 f+2 : 0.000493 f-2 : 0.001035 f+3 : 0.001714 f-3 : 0.002528 g0 : 0.000024 g : 0.000584 g+1 : 0.000020 g-1 : 0.000063 g+2 : 0.000039 g-2 : 0.000042 g+3 : 0.000072 g-3 : 0.000023 g+4 : 0.000152 g-4 : 0.000150 1 C s : 3.251778 s : 3.251778 pz : 1.015653 p : 2.815943 px : 0.859498 py : 0.940792 dz2 : 0.034577 d : 0.110796 dxz : 0.015486 dyz : 0.011261 dx2y2 : 0.024560 dxy : 0.024913 f0 : 0.000845 f : 0.007276 f+1 : 0.001208 f-1 : 0.000653 f+2 : 0.000903 f-2 : 0.001116 f+3 : 0.001165 f-3 : 0.001387 g0 : 0.000051 g : 0.000460 g+1 : 0.000090 g-1 : 0.000023 g+2 : 0.000030 g-2 : 0.000045 g+3 : 0.000049 g-3 : 0.000027 g+4 : 0.000059 g-4 : 0.000085 2 C s : 3.392702 s : 3.392702 pz : 0.939569 p : 2.534348 px : 0.812213 py : 0.782566 dz2 : 0.029710 d : 0.108443 dxz : 0.018584 dyz : 0.024718 dx2y2 : 0.019405 dxy : 0.016026 f0 : 0.001065 f : 0.008739 f+1 : 0.001376 f-1 : 0.000824 f+2 : 0.000979 f-2 : 0.001268 f+3 : 0.001314 f-3 : 0.001912 g0 : 0.000044 g : 0.000500 g+1 : 0.000078 g-1 : 0.000035 g+2 : 0.000034 g-2 : 0.000052 g+3 : 0.000056 g-3 : 0.000041 g+4 : 0.000083 g-4 : 0.000078 3 C s : 3.267739 s : 3.267739 pz : 0.964707 p : 2.830014 px : 0.874607 py : 0.990701 dz2 : 0.011254 d : 0.085499 dxz : 0.023551 dyz : 0.005570 dx2y2 : 0.028470 dxy : 0.016654 f0 : 0.000786 f : 0.008517 f+1 : 0.001190 f-1 : 0.000837 f+2 : 0.000849 f-2 : 0.000854 f+3 : 0.001859 f-3 : 0.002142 g0 : 0.000039 g : 0.000574 g+1 : 0.000047 g-1 : 0.000012 g+2 : 0.000057 g-2 : 0.000037 g+3 : 0.000066 g-3 : 0.000043 g+4 : 0.000121 g-4 : 0.000151 4 C s : 3.200115 s : 3.200115 pz : 0.958283 p : 2.827573 px : 0.919765 py : 0.949525 dz2 : 0.005970 d : 0.078371 dxz : 0.015639 dyz : 0.016326 dx2y2 : 0.011984 dxy : 0.028452 f0 : 0.001098 f : 0.008497 f+1 : 0.001000 f-1 : 0.000715 f+2 : 0.001154 f-2 : 0.000592 f+3 : 0.001728 f-3 : 0.002210 g0 : 0.000032 g : 0.000602 g+1 : 0.000043 g-1 : 0.000030 g+2 : 0.000060 g-2 : 0.000025 g+3 : 0.000085 g-3 : 0.000036 g+4 : 0.000154 g-4 : 0.000138 5 C s : 3.200051 s : 3.200051 pz : 0.957783 p : 2.826301 px : 0.993424 py : 0.875094 dz2 : 0.006356 d : 0.077906 dxz : 0.007912 dyz : 0.023521 dx2y2 : 0.027757 dxy : 0.012361 f0 : 0.001063 f : 0.008493 f+1 : 0.000804 f-1 : 0.000956 f+2 : 0.000625 f-2 : 0.001141 f+3 : 0.001448 f-3 : 0.002456 g0 : 0.000033 g : 0.000602 g+1 : 0.000026 g-1 : 0.000045 g+2 : 0.000024 g-2 : 0.000063 g+3 : 0.000094 g-3 : 0.000027 g+4 : 0.000150 g-4 : 0.000140 6 C s : 3.266824 s : 3.266824 pz : 0.964073 p : 2.830672 px : 0.889475 py : 0.977124 dz2 : 0.011533 d : 0.085891 dxz : 0.018207 dyz : 0.011017 dx2y2 : 0.018425 dxy : 0.026709 f0 : 0.000768 f : 0.008514 f+1 : 0.001101 f-1 : 0.000944 f+2 : 0.000861 f-2 : 0.000856 f+3 : 0.001603 f-3 : 0.002380 g0 : 0.000041 g : 0.000574 g+1 : 0.000029 g-1 : 0.000028 g+2 : 0.000036 g-2 : 0.000061 g+3 : 0.000084 g-3 : 0.000026 g+4 : 0.000119 g-4 : 0.000150 7 C s : 3.395019 s : 3.395019 pz : 0.944567 p : 2.532615 px : 0.757182 py : 0.830867 dz2 : 0.030520 d : 0.107444 dxz : 0.017059 dyz : 0.024902 dx2y2 : 0.015619 dxy : 0.019344 f0 : 0.001077 f : 0.008735 f+1 : 0.001077 f-1 : 0.001090 f+2 : 0.001262 f-2 : 0.000959 f+3 : 0.001202 f-3 : 0.002069 g0 : 0.000048 g : 0.000500 g+1 : 0.000042 g-1 : 0.000071 g+2 : 0.000047 g-2 : 0.000032 g+3 : 0.000063 g-3 : 0.000032 g+4 : 0.000085 g-4 : 0.000080 8 C s : 3.251756 s : 3.251756 pz : 1.020001 p : 2.816187 px : 0.846705 py : 0.949481 dz2 : 0.034390 d : 0.110755 dxz : 0.018855 dyz : 0.008551 dx2y2 : 0.026371 dxy : 0.022588 f0 : 0.000863 f : 0.007270 f+1 : 0.001055 f-1 : 0.000738 f+2 : 0.001105 f-2 : 0.000912 f+3 : 0.001102 f-3 : 0.001496 g0 : 0.000051 g : 0.000460 g+1 : 0.000067 g-1 : 0.000048 g+2 : 0.000042 g-2 : 0.000028 g+3 : 0.000046 g-3 : 0.000030 g+4 : 0.000062 g-4 : 0.000085 9 C s : 3.255238 s : 3.255238 pz : 0.966139 p : 2.817463 px : 0.932167 py : 0.919157 dz2 : 0.004997 d : 0.086348 dxz : 0.015110 dyz : 0.013220 dx2y2 : 0.014436 dxy : 0.038585 f0 : 0.001015 f : 0.008479 f+1 : 0.000824 f-1 : 0.000859 f+2 : 0.001089 f-2 : 0.000446 f+3 : 0.001675 f-3 : 0.002570 g0 : 0.000023 g : 0.000583 g+1 : 0.000028 g-1 : 0.000056 g+2 : 0.000043 g-2 : 0.000036 g+3 : 0.000079 g-3 : 0.000016 g+4 : 0.000157 g-4 : 0.000145 10 H s : 0.854521 s : 0.854521 pz : 0.018076 p : 0.044413 px : 0.016929 py : 0.009408 dz2 : 0.000602 d : 0.004702 dxz : 0.001230 dyz : 0.000114 dx2y2 : 0.001398 dxy : 0.001356 f0 : 0.000003 f : 0.000079 f+1 : 0.000028 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000037 f-3 : 0.000007 11 H s : 0.827767 s : 0.827767 pz : 0.013725 p : 0.041247 px : 0.013939 py : 0.013582 dz2 : 0.000708 d : 0.005679 dxz : 0.000484 dyz : 0.001203 dx2y2 : 0.001672 dxy : 0.001612 f0 : 0.000004 f : 0.000087 f+1 : 0.000006 f-1 : 0.000021 f+2 : 0.000001 f-2 : 0.000005 f+3 : 0.000047 f-3 : 0.000003 12 H s : 0.814077 s : 0.814077 pz : 0.015249 p : 0.044736 px : 0.013714 py : 0.015773 dz2 : 0.001724 d : 0.005444 dxz : 0.001645 dyz : 0.001449 dx2y2 : 0.000156 dxy : 0.000470 f0 : 0.000042 f : 0.000085 f+1 : 0.000038 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.820144 s : 0.820144 pz : 0.016313 p : 0.052780 px : 0.018713 py : 0.017754 dz2 : 0.001976 d : 0.006634 dxz : 0.002018 dyz : 0.001652 dx2y2 : 0.000382 dxy : 0.000607 f0 : 0.000027 f : 0.000086 f+1 : 0.000037 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.840144 s : 0.840144 pz : 0.017311 p : 0.044719 px : 0.010760 py : 0.016648 dz2 : 0.000599 d : 0.004853 dxz : 0.000266 dyz : 0.001099 dx2y2 : 0.001576 dxy : 0.001313 f0 : 0.000001 f : 0.000082 f+1 : 0.000004 f-1 : 0.000029 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000039 f-3 : 0.000009 15 H s : 0.828614 s : 0.828614 pz : 0.017284 p : 0.045915 px : 0.012534 py : 0.016096 dz2 : 0.000703 d : 0.004908 dxz : 0.000633 dyz : 0.000770 dx2y2 : 0.001499 dxy : 0.001303 f0 : 0.000010 f : 0.000079 f+1 : 0.000007 f-1 : 0.000010 f+2 : -0.000000 f-2 : 0.000015 f+3 : 0.000036 f-3 : 0.000003 16 H s : 0.828831 s : 0.828831 pz : 0.017209 p : 0.045943 px : 0.018382 py : 0.010352 dz2 : 0.000702 d : 0.004912 dxz : 0.001265 dyz : 0.000117 dx2y2 : 0.001292 dxy : 0.001536 f0 : 0.000009 f : 0.000079 f+1 : 0.000018 f-1 : 0.000000 f+2 : 0.000012 f-2 : 0.000000 f+3 : 0.000036 f-3 : 0.000004 17 H s : 0.840852 s : 0.840852 pz : 0.017275 p : 0.044907 px : 0.012048 py : 0.015584 dz2 : 0.000609 d : 0.004865 dxz : 0.000189 dyz : 0.001164 dx2y2 : 0.001296 dxy : 0.001607 f0 : 0.000001 f : 0.000082 f+1 : 0.000005 f-1 : 0.000028 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000046 f-3 : 0.000002 18 H s : 0.820549 s : 0.820549 pz : 0.016316 p : 0.052943 px : 0.018823 py : 0.017804 dz2 : 0.001962 d : 0.006637 dxz : 0.001951 dyz : 0.001830 dx2y2 : 0.000589 dxy : 0.000304 f0 : 0.000034 f : 0.000086 f+1 : 0.000006 f-1 : 0.000040 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 19 H s : 0.827393 s : 0.827393 pz : 0.013475 p : 0.041101 px : 0.014263 py : 0.013362 dz2 : 0.000772 d : 0.005663 dxz : 0.000163 dyz : 0.001472 dx2y2 : 0.001561 dxy : 0.001695 f0 : 0.000006 f : 0.000086 f+1 : 0.000002 f-1 : 0.000021 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000028 f-3 : 0.000019 20 H s : 0.814334 s : 0.814334 pz : 0.014980 p : 0.044732 px : 0.014953 py : 0.014799 dz2 : 0.001688 d : 0.005455 dxz : 0.001671 dyz : 0.001496 dx2y2 : 0.000467 dxy : 0.000132 f0 : 0.000044 f : 0.000085 f+1 : 0.000024 f-1 : 0.000013 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 21 H s : 0.855032 s : 0.855032 pz : 0.018084 p : 0.044450 px : 0.012880 py : 0.013486 dz2 : 0.000611 d : 0.004705 dxz : 0.000430 dyz : 0.000924 dx2y2 : 0.001374 dxy : 0.001366 f0 : 0.000004 f : 0.000079 f+1 : 0.000009 f-1 : 0.000017 f+2 : 0.000000 f-2 : 0.000005 f+3 : 0.000042 f-3 : 0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.094942 1 C : 0.100870 2 C : -0.003136 3 C : 0.105360 4 C : 0.061738 5 C : 0.061731 6 C : 0.105284 7 C : -0.002890 8 C : 0.100879 9 C : 0.094957 10 H : -0.081910 11 H : -0.047363 12 H : -0.041129 13 H : -0.041937 14 H : -0.071226 15 H : -0.076201 16 H : -0.076213 17 H : -0.071187 18 H : -0.041970 19 H : -0.047421 20 H : -0.041247 21 H : -0.081931 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.556927 s : 2.556927 pz : 0.783943 p : 2.750989 px : 0.965951 py : 1.001095 dz2 : 0.046025 d : 0.539386 dxz : 0.031944 dyz : 0.096324 dx2y2 : 0.203304 dxy : 0.161788 f0 : 0.002766 f : 0.054876 f+1 : 0.004611 f-1 : 0.004873 f+2 : 0.004052 f-2 : 0.008156 f+3 : 0.012345 f-3 : 0.018073 g0 : 0.000155 g : 0.002880 g+1 : 0.000175 g-1 : 0.000443 g+2 : 0.000402 g-2 : 0.000411 g+3 : 0.000131 g-3 : 0.000063 g+4 : 0.000631 g-4 : 0.000469 1 C s : 2.491075 s : 2.491075 pz : 0.920186 p : 2.762720 px : 0.903503 py : 0.939030 dz2 : 0.151728 d : 0.582709 dxz : 0.109365 dyz : 0.052885 dx2y2 : 0.122732 dxy : 0.145999 f0 : 0.008145 f : 0.060799 f+1 : 0.010228 f-1 : 0.005640 f+2 : 0.007685 f-2 : 0.008584 f+3 : 0.011375 f-3 : 0.009142 g0 : 0.000146 g : 0.001826 g+1 : 0.000325 g-1 : 0.000109 g+2 : 0.000198 g-2 : 0.000141 g+3 : 0.000193 g-3 : 0.000183 g+4 : 0.000121 g-4 : 0.000410 2 C s : 2.500359 s : 2.500359 pz : 0.932541 p : 2.738562 px : 0.898757 py : 0.907265 dz2 : 0.146052 d : 0.689917 dxz : 0.123682 dyz : 0.100335 dx2y2 : 0.152505 dxy : 0.167343 f0 : 0.008834 f : 0.072082 f+1 : 0.011029 f-1 : 0.007767 f+2 : 0.009311 f-2 : 0.009942 f+3 : 0.011069 f-3 : 0.014131 g0 : 0.000132 g : 0.002216 g+1 : 0.000330 g-1 : 0.000210 g+2 : 0.000155 g-2 : 0.000230 g+3 : 0.000229 g-3 : 0.000265 g+4 : 0.000331 g-4 : 0.000334 3 C s : 2.553423 s : 2.553423 pz : 0.783588 p : 2.737336 px : 1.004338 py : 0.949409 dz2 : 0.058125 d : 0.547981 dxz : 0.107084 dyz : 0.034691 dx2y2 : 0.167652 dxy : 0.180430 f0 : 0.002854 f : 0.053004 f+1 : 0.005312 f-1 : 0.004762 f+2 : 0.005944 f-2 : 0.006138 f+3 : 0.012722 f-3 : 0.015271 g0 : 0.000314 g : 0.002896 g+1 : 0.000316 g-1 : 0.000148 g+2 : 0.000377 g-2 : 0.000358 g+3 : 0.000198 g-3 : 0.000210 g+4 : 0.000314 g-4 : 0.000660 4 C s : 2.556510 s : 2.556510 pz : 0.806368 p : 2.777004 px : 1.010037 py : 0.960599 dz2 : 0.043293 d : 0.546522 dxz : 0.069812 dyz : 0.073143 dx2y2 : 0.146582 dxy : 0.213692 f0 : 0.003821 f : 0.055282 f+1 : 0.004466 f-1 : 0.003580 f+2 : 0.009283 f-2 : 0.004258 f+3 : 0.012863 f-3 : 0.017011 g0 : 0.000224 g : 0.002945 g+1 : 0.000321 g-1 : 0.000318 g+2 : 0.000360 g-2 : 0.000252 g+3 : 0.000282 g-3 : 0.000151 g+4 : 0.000629 g-4 : 0.000407 5 C s : 2.556497 s : 2.556497 pz : 0.807133 p : 2.776983 px : 0.974681 py : 0.995168 dz2 : 0.044443 d : 0.546561 dxz : 0.035134 dyz : 0.107402 dx2y2 : 0.212653 dxy : 0.146928 f0 : 0.003779 f : 0.055285 f+1 : 0.003069 f-1 : 0.005020 f+2 : 0.004556 f-2 : 0.009137 f+3 : 0.012126 f-3 : 0.017598 g0 : 0.000243 g : 0.002945 g+1 : 0.000237 g-1 : 0.000381 g+2 : 0.000253 g-2 : 0.000357 g+3 : 0.000283 g-3 : 0.000167 g+4 : 0.000571 g-4 : 0.000453 6 C s : 2.553404 s : 2.553404 pz : 0.784808 p : 2.737355 px : 0.947235 py : 1.005312 dz2 : 0.058721 d : 0.548053 dxz : 0.098089 dyz : 0.043611 dx2y2 : 0.185502 dxy : 0.162130 f0 : 0.002893 f : 0.053009 f+1 : 0.005187 f-1 : 0.004793 f+2 : 0.006163 f-2 : 0.006095 f+3 : 0.011587 f-3 : 0.016292 g0 : 0.000335 g : 0.002896 g+1 : 0.000205 g-1 : 0.000240 g+2 : 0.000354 g-2 : 0.000372 g+3 : 0.000245 g-3 : 0.000183 g+4 : 0.000289 g-4 : 0.000673 7 C s : 2.500382 s : 2.500382 pz : 0.933789 p : 2.738524 px : 0.914623 py : 0.890113 dz2 : 0.150185 d : 0.689694 dxz : 0.100194 dyz : 0.116354 dx2y2 : 0.169707 dxy : 0.153255 f0 : 0.009234 f : 0.072074 f+1 : 0.007980 f-1 : 0.010146 f+2 : 0.009840 f-2 : 0.009354 f+3 : 0.011064 f-3 : 0.014456 g0 : 0.000147 g : 0.002215 g+1 : 0.000178 g-1 : 0.000350 g+2 : 0.000204 g-2 : 0.000171 g+3 : 0.000286 g-3 : 0.000202 g+4 : 0.000332 g-4 : 0.000345 8 C s : 2.491084 s : 2.491084 pz : 0.922084 p : 2.762813 px : 0.914699 py : 0.926030 dz2 : 0.150369 d : 0.582608 dxz : 0.108943 dyz : 0.053152 dx2y2 : 0.150762 dxy : 0.119382 f0 : 0.008496 f : 0.060789 f+1 : 0.008716 f-1 : 0.006400 f+2 : 0.008638 f-2 : 0.007797 f+3 : 0.009146 f-3 : 0.011597 g0 : 0.000144 g : 0.001826 g+1 : 0.000310 g-1 : 0.000133 g+2 : 0.000124 g-2 : 0.000193 g+3 : 0.000194 g-3 : 0.000190 g+4 : 0.000150 g-4 : 0.000389 9 C s : 2.556928 s : 2.556928 pz : 0.784532 p : 2.751101 px : 0.940333 py : 1.026236 dz2 : 0.044245 d : 0.539269 dxz : 0.079524 dyz : 0.050568 dx2y2 : 0.157739 dxy : 0.207193 f0 : 0.002902 f : 0.054864 f+1 : 0.004706 f-1 : 0.004542 f+2 : 0.008739 f-2 : 0.003548 f+3 : 0.012713 f-3 : 0.017713 g0 : 0.000143 g : 0.002880 g+1 : 0.000234 g-1 : 0.000403 g+2 : 0.000411 g-2 : 0.000390 g+3 : 0.000157 g-3 : 0.000042 g+4 : 0.000682 g-4 : 0.000417 10 H s : 0.782160 s : 0.782160 pz : 0.067689 p : 0.235248 px : 0.114922 py : 0.052638 dz2 : 0.005718 d : 0.062811 dxz : 0.018174 dyz : 0.001214 dx2y2 : 0.017170 dxy : 0.020534 f0 : 0.000190 f : 0.001690 f+1 : 0.000208 f-1 : 0.000037 f+2 : 0.000279 f-2 : 0.000083 f+3 : 0.000409 f-3 : 0.000485 11 H s : 0.750103 s : 0.750103 pz : 0.063099 p : 0.230182 px : 0.064826 py : 0.102257 dz2 : 0.006927 d : 0.065374 dxz : 0.005237 dyz : 0.016159 dx2y2 : 0.018690 dxy : 0.018361 f0 : 0.000173 f : 0.001703 f+1 : 0.000081 f-1 : 0.000245 f+2 : 0.000105 f-2 : 0.000243 f+3 : 0.000346 f-3 : 0.000511 12 H s : 0.735835 s : 0.735835 pz : 0.112079 p : 0.237658 px : 0.066418 py : 0.059161 dz2 : 0.021870 d : 0.065955 dxz : 0.019923 dyz : 0.018885 dx2y2 : 0.001561 dxy : 0.003715 f0 : 0.000566 f : 0.001681 f+1 : 0.000453 f-1 : 0.000388 f+2 : 0.000082 f-2 : 0.000178 f+3 : 0.000004 f-3 : 0.000011 13 H s : 0.733635 s : 0.733635 pz : 0.111601 p : 0.237651 px : 0.067006 py : 0.059043 dz2 : 0.022362 d : 0.068884 dxz : 0.020865 dyz : 0.018249 dx2y2 : 0.003157 dxy : 0.004251 f0 : 0.000545 f : 0.001766 f+1 : 0.000451 f-1 : 0.000363 f+2 : 0.000169 f-2 : 0.000208 f+3 : 0.000019 f-3 : 0.000011 14 H s : 0.771253 s : 0.771253 pz : 0.064825 p : 0.234778 px : 0.059321 py : 0.110631 dz2 : 0.005570 d : 0.063495 dxz : 0.003024 dyz : 0.016319 dx2y2 : 0.019178 dxy : 0.019404 f0 : 0.000202 f : 0.001699 f+1 : 0.000055 f-1 : 0.000179 f+2 : 0.000174 f-2 : 0.000176 f+3 : 0.000388 f-3 : 0.000526 15 H s : 0.777796 s : 0.777796 pz : 0.068586 p : 0.233670 px : 0.075678 py : 0.089407 dz2 : 0.006957 d : 0.063041 dxz : 0.008671 dyz : 0.011012 dx2y2 : 0.020284 dxy : 0.016117 f0 : 0.000147 f : 0.001693 f+1 : 0.000135 f-1 : 0.000181 f+2 : 0.000088 f-2 : 0.000316 f+3 : 0.000363 f-3 : 0.000464 16 H s : 0.777783 s : 0.777783 pz : 0.068065 p : 0.233689 px : 0.113756 py : 0.051868 dz2 : 0.006807 d : 0.063047 dxz : 0.018252 dyz : 0.001343 dx2y2 : 0.016402 dxy : 0.020242 f0 : 0.000151 f : 0.001693 f+1 : 0.000283 f-1 : 0.000026 f+2 : 0.000310 f-2 : 0.000085 f+3 : 0.000357 f-3 : 0.000481 17 H s : 0.771216 s : 0.771216 pz : 0.064673 p : 0.234776 px : 0.060457 py : 0.109646 dz2 : 0.005604 d : 0.063496 dxz : 0.002391 dyz : 0.016886 dx2y2 : 0.019093 dxy : 0.019522 f0 : 0.000201 f : 0.001700 f+1 : 0.000062 f-1 : 0.000174 f+2 : 0.000197 f-2 : 0.000150 f+3 : 0.000394 f-3 : 0.000522 18 H s : 0.733683 s : 0.733683 pz : 0.113173 p : 0.237652 px : 0.060514 py : 0.063966 dz2 : 0.022540 d : 0.068869 dxz : 0.020057 dyz : 0.019936 dx2y2 : 0.003884 dxy : 0.002452 f0 : 0.000558 f : 0.001766 f+1 : 0.000419 f-1 : 0.000439 f+2 : 0.000193 f-2 : 0.000135 f+3 : 0.000007 f-3 : 0.000016 19 H s : 0.750065 s : 0.750065 pz : 0.064173 p : 0.230256 px : 0.059728 py : 0.106355 dz2 : 0.007687 d : 0.065396 dxz : 0.001834 dyz : 0.019253 dx2y2 : 0.017763 dxy : 0.018859 f0 : 0.000154 f : 0.001703 f+1 : 0.000053 f-1 : 0.000308 f+2 : 0.000255 f-2 : 0.000097 f+3 : 0.000373 f-3 : 0.000463 20 H s : 0.735862 s : 0.735862 pz : 0.112853 p : 0.237743 px : 0.062602 py : 0.062287 dz2 : 0.021704 d : 0.065961 dxz : 0.019445 dyz : 0.019973 dx2y2 : 0.003546 dxy : 0.001292 f0 : 0.000556 f : 0.001681 f+1 : 0.000437 f-1 : 0.000436 f+2 : 0.000171 f-2 : 0.000069 f+3 : 0.000008 f-3 : 0.000005 21 H s : 0.782165 s : 0.782165 pz : 0.068122 p : 0.235260 px : 0.075266 py : 0.091871 dz2 : 0.005880 d : 0.062816 dxz : 0.006499 dyz : 0.012945 dx2y2 : 0.020627 dxy : 0.016865 f0 : 0.000183 f : 0.001691 f+1 : 0.000099 f-1 : 0.000157 f+2 : 0.000072 f-2 : 0.000296 f+3 : 0.000363 f-3 : 0.000521 ***************************** * 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 6.1712 6.0000 -0.1712 3.8113 3.8113 0.0000 1 C 6.1863 6.0000 -0.1863 3.7690 3.7690 -0.0000 2 C 6.0447 6.0000 -0.0447 3.4433 3.4433 -0.0000 3 C 6.1923 6.0000 -0.1923 3.7863 3.7863 -0.0000 4 C 6.1152 6.0000 -0.1152 3.8638 3.8638 -0.0000 5 C 6.1134 6.0000 -0.1134 3.8622 3.8622 -0.0000 6 C 6.1925 6.0000 -0.1925 3.7870 3.7870 -0.0000 7 C 6.0443 6.0000 -0.0443 3.4436 3.4436 -0.0000 8 C 6.1864 6.0000 -0.1864 3.7685 3.7685 -0.0000 9 C 6.1681 6.0000 -0.1681 3.8108 3.8108 -0.0000 10 H 0.9037 1.0000 0.0963 1.0339 1.0339 0.0000 11 H 0.8748 1.0000 0.1252 0.9912 0.9912 -0.0000 12 H 0.8643 1.0000 0.1357 1.0190 1.0190 -0.0000 13 H 0.8796 1.0000 0.1204 1.0472 1.0472 -0.0000 14 H 0.8898 1.0000 0.1102 1.0258 1.0258 -0.0000 15 H 0.8795 1.0000 0.1205 1.0122 1.0122 -0.0000 16 H 0.8798 1.0000 0.1202 1.0123 1.0123 -0.0000 17 H 0.8907 1.0000 0.1093 1.0263 1.0263 -0.0000 18 H 0.8802 1.0000 0.1198 1.0469 1.0469 -0.0000 19 H 0.8742 1.0000 0.1258 0.9909 0.9909 -0.0000 20 H 0.8646 1.0000 0.1354 1.0184 1.0184 -0.0000 21 H 0.9043 1.0000 0.0957 1.0340 1.0340 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9856 B( 0-C , 9-C ) : 1.7449 B( 0-C , 10-H ) : 1.0249 B( 1-C , 2-C ) : 0.7566 B( 1-C , 11-H ) : 0.9897 B( 1-C , 12-H ) : 0.9608 B( 2-C , 3-C ) : 0.8950 B( 2-C , 7-C ) : 0.7444 B( 2-C , 13-H ) : 0.9980 B( 3-C , 4-C ) : 1.7400 B( 3-C , 14-H ) : 1.0213 B( 4-C , 5-C ) : 1.0730 B( 4-C , 15-H ) : 1.0162 B( 5-C , 6-C ) : 1.7394 B( 5-C , 16-H ) : 1.0164 B( 6-C , 7-C ) : 0.8955 B( 6-C , 17-H ) : 1.0220 B( 7-C , 8-C ) : 0.7555 B( 7-C , 18-H ) : 0.9984 B( 8-C , 9-C ) : 0.9861 B( 8-C , 19-H ) : 0.9895 B( 8-C , 20-H ) : 0.9611 B( 9-C , 21-H ) : 1.0250 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 59 sec Total time .... 119.323 sec Sum of individual times .... 114.549 sec ( 96.0%) SCF preparation .... 0.760 sec ( 0.6%) Fock matrix formation .... 103.341 sec ( 86.6%) Startup .... 0.248 sec ( 0.2% of F) Split-RI-J .... 60.275 sec ( 58.3% of F) XC integration .... 45.875 sec ( 44.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.872 sec ( 6.3% of XC) Density eval. .... 16.521 sec ( 36.0% of XC) XC-Functional eval. .... 0.182 sec ( 0.4% of XC) XC-Potential eval. .... 20.747 sec ( 45.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.928 sec ( 0.8%) Total Energy calculation .... 0.552 sec ( 0.5%) Population analysis .... 0.254 sec ( 0.2%) Orbital Transformation .... 0.861 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.968 sec ( 4.2%) SOSCF solution .... 2.885 sec ( 2.4%) Finished LeanSCF after 119.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 140.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 22 Number of basis functions ... 1116 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 ( 22 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1538, 0.0624, -0.0499) 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 ( 30.6 sec) DFT XC-terms ... done ( 52.3 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 36 NV=1080 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.4 sec) Recalculating density on grid ... done ( 1.4 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 11.4 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 97.5 sec) Property integrals calculated in 97.7 sec Maximum memory used throughout the entire PROPINT-calculation: 293.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.461313516652 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 22 Number of basis functions ... 1116 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 ... 0.153847 0.062425 -0.049878 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 66 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 ... 1116 Dimension of the CPSCF-problem ... 38880 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 = 1.8453e-01 ( 2.6 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.8915e-03 ( 2.6 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.1055e-05 ( 2.6 sec 3/ 3 done) CP-SCF equations solved in 7.8 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 171.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 22 Number of basis functions ... 1116 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 ... 0.153847 0.062425 -0.049878 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 ( 22 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 : -388.4613135166515008 Eh Basis : AO X Y Z Electronic contribution: 1.716702427 0.698839472 -0.647910639 Nuclear contribution : -1.834283266 -0.744270176 0.594678322 ----------------------------------------- Total Dipole Moment : -0.117580839 -0.045430704 -0.053232317 ----------------------------------------- Magnitude (a.u.) : 0.136831583 Magnitude (Debye) : 0.347798245 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087891 0.038970 0.028909 Rotational constants in MHz : 2634.894392 1168.296815 866.674158 Dipole components along the rotational axes: x,y,z [a.u.] : -0.123332 0.000049 -0.059263 x,y,z [Debye]: -0.313484 0.000125 -0.150636 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.798 2.418 0.569 3.216 263.286 2.492 6.288 1.366 230.930 Paramagnetic contribution to the shielding tensor (ppm): -328.966 -18.012 -31.129 -37.256 -218.328 -12.754 -33.597 -17.979 -88.098 Total shielding tensor (ppm): -66.168 -15.594 -30.560 -34.040 44.958 -10.262 -27.309 -16.613 142.832 Diagonalized sT*s matrix: sDSO 263.630 262.737 230.648 iso= 252.338 sPSO -224.169 -328.181 -83.042 iso= -211.797 --------------- --------------- --------------- Total 39.461 -65.444 147.606 iso= 40.541 Orientation: X 0.0587053 0.9935959 -0.0965445 Y 0.9902589 -0.0701925 -0.1202512 Z 0.1262578 0.0885447 0.9880379 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.172 4.675 -5.484 3.531 243.512 4.072 -6.474 0.973 245.564 Paramagnetic contribution to the shielding tensor (ppm): -105.770 10.905 -3.168 8.265 -105.703 0.530 -5.288 -8.330 -98.497 Total shielding tensor (ppm): 145.402 15.580 -8.652 11.796 137.809 4.602 -11.762 -7.357 147.067 Diagonalized sT*s matrix: sDSO 240.159 246.126 253.964 iso= 246.749 sPSO -114.159 -103.464 -92.347 iso= -103.323 --------------- --------------- --------------- Total 126.000 142.662 161.616 iso= 143.426 Orientation: X 0.6498571 0.2638268 -0.7127981 Y -0.7159828 0.5272062 -0.4576267 Z 0.2550574 0.8077432 0.5315041 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 242.261 4.619 -4.665 3.881 245.265 1.142 -5.780 1.693 236.506 Paramagnetic contribution to the shielding tensor (ppm): -108.641 10.005 -4.514 3.069 -103.149 -3.188 -3.596 2.221 -96.090 Total shielding tensor (ppm): 133.620 14.624 -9.179 6.950 142.117 -2.046 -9.376 3.914 140.416 Diagonalized sT*s matrix: sDSO 234.736 241.545 247.752 iso= 241.344 sPSO -112.336 -99.528 -96.015 iso= -102.627 --------------- --------------- --------------- Total 122.400 142.017 151.736 iso= 138.718 Orientation: X 0.7908185 -0.0851867 0.6060935 Y -0.4333766 0.6213300 0.6527892 Z 0.4321931 0.7789045 -0.4544413 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.043 1.263 10.481 2.735 260.922 1.279 7.840 0.661 238.828 Paramagnetic contribution to the shielding tensor (ppm): -201.498 -4.187 -35.441 15.375 -329.092 -22.160 -37.652 -13.111 -108.903 Total shielding tensor (ppm): 65.545 -2.924 -24.960 18.110 -68.170 -20.881 -29.812 -12.450 129.924 Diagonalized sT*s matrix: sDSO 269.637 260.742 236.414 iso= 255.598 sPSO -236.543 -305.741 -97.210 iso= -213.165 --------------- --------------- --------------- Total 33.093 -44.999 139.205 iso= 42.433 Orientation: X 0.8397715 0.3962672 -0.3711550 Y 0.4331880 -0.9011231 0.0180340 Z 0.3273101 0.1759243 0.9283958 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.046 -6.282 7.638 -5.046 263.833 -0.218 8.818 3.291 233.771 Paramagnetic contribution to the shielding tensor (ppm): -211.377 -24.075 -36.412 -28.928 -302.060 -31.247 -34.636 -31.062 -92.026 Total shielding tensor (ppm): 52.668 -30.356 -28.774 -33.974 -38.228 -31.465 -25.818 -27.772 141.745 Diagonalized sT*s matrix: sDSO 264.035 266.137 231.477 iso= 253.883 sPSO -304.897 -220.677 -79.890 iso= -201.821 --------------- --------------- --------------- Total -40.861 45.460 151.588 iso= 52.062 Orientation: X 0.0185328 0.9756359 -0.2186118 Y -0.9954230 -0.0024979 -0.0955348 Z -0.0937533 0.2193817 0.9711241 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.445 0.974 5.187 -0.310 269.211 6.615 8.387 4.794 233.911 Paramagnetic contribution to the shielding tensor (ppm): -281.115 46.108 -44.197 50.837 -232.966 -7.472 -42.884 -6.318 -91.318 Total shielding tensor (ppm): -22.670 47.082 -39.010 50.528 36.245 -0.857 -34.497 -1.524 142.592 Diagonalized sT*s matrix: sDSO 263.959 266.180 231.429 iso= 253.856 sPSO -305.041 -220.495 -79.864 iso= -201.800 --------------- --------------- --------------- Total -41.082 45.685 151.565 iso= 52.056 Orientation: X 0.6693982 0.7108489 -0.2158702 Y -0.7402430 0.6627922 -0.1129019 Z 0.0628209 0.2353727 0.9698728 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.318 3.428 8.366 2.071 261.430 7.028 5.995 5.482 238.990 Paramagnetic contribution to the shielding tensor (ppm): -256.220 74.330 -36.852 54.569 -273.923 -14.389 -33.134 -23.458 -109.205 Total shielding tensor (ppm): 10.098 77.759 -28.486 56.640 -12.493 -7.361 -27.139 -17.976 129.785 Diagonalized sT*s matrix: sDSO 269.622 260.712 236.404 iso= 255.579 sPSO -236.405 -305.652 -97.291 iso= -213.116 --------------- --------------- --------------- Total 33.217 -44.940 139.113 iso= 42.463 Orientation: X 0.9112635 0.3280595 -0.2489493 Y 0.2471853 -0.9192123 -0.3065095 Z 0.3293907 -0.2177743 0.9187362 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.617 -2.168 -2.773 -1.375 239.947 -3.904 -3.203 -5.037 236.143 Paramagnetic contribution to the shielding tensor (ppm): -99.399 -6.500 -5.882 0.212 -111.846 -1.301 -0.933 -4.297 -96.032 Total shielding tensor (ppm): 148.218 -8.668 -8.655 -1.163 128.100 -5.205 -4.136 -9.334 140.111 Diagonalized sT*s matrix: sDSO 234.707 241.479 247.520 iso= 241.235 sPSO -112.085 -99.439 -95.754 iso= -102.426 --------------- --------------- --------------- Total 122.622 142.040 151.766 iso= 138.810 Orientation: X 0.2915009 0.3651365 -0.8841395 Y 0.8403758 -0.5392712 0.0543610 Z 0.4569418 0.7588557 0.4640499 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.449 2.836 -1.138 4.244 243.459 -6.812 -3.953 -5.327 244.939 Paramagnetic contribution to the shielding tensor (ppm): -96.232 -1.658 -2.099 0.949 -115.223 -3.471 -9.585 1.825 -98.048 Total shielding tensor (ppm): 155.217 1.178 -3.238 5.193 128.236 -10.284 -13.539 -3.502 146.891 Diagonalized sT*s matrix: sDSO 240.092 245.994 253.762 iso= 246.616 sPSO -114.128 -103.258 -92.117 iso= -103.168 --------------- --------------- --------------- Total 125.963 142.736 161.645 iso= 143.448 Orientation: X 0.0120802 0.5689978 -0.8222503 Y -0.9550066 -0.2371347 -0.1781280 Z -0.2963385 0.7874062 0.5405320 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.869 -0.022 1.545 -1.097 260.127 -0.102 4.762 4.538 230.857 Paramagnetic contribution to the shielding tensor (ppm): -306.121 -61.753 -30.471 -42.283 -240.719 -18.017 -34.753 -15.158 -88.105 Total shielding tensor (ppm): -40.252 -61.775 -28.925 -43.380 19.408 -18.119 -29.992 -10.619 142.753 Diagonalized sT*s matrix: sDSO 263.586 262.695 230.572 iso= 252.285 sPSO -224.094 -327.805 -83.046 iso= -211.648 --------------- --------------- --------------- Total 39.492 -65.109 147.526 iso= 40.636 Orientation: X 0.7211011 0.6796535 -0.1344775 Y -0.6876846 0.7257451 -0.0195939 Z 0.0842794 0.1066073 0.9907229 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.625 -2.832 -0.173 -1.618 25.549 -0.222 3.121 0.008 17.416 Paramagnetic contribution to the shielding tensor (ppm): -18.479 3.083 -0.031 0.738 1.021 0.323 -2.647 0.071 5.597 Total shielding tensor (ppm): 25.147 0.251 -0.204 -0.880 26.570 0.100 0.474 0.079 23.013 Diagonalized sT*s matrix: sDSO 17.340 41.937 27.314 iso= 28.864 sPSO 5.661 -16.846 -0.677 iso= -3.954 --------------- --------------- --------------- Total 23.002 25.091 26.637 iso= 24.910 Orientation: X -0.0595315 0.9745779 -0.2159953 Y -0.0307795 0.2144840 0.9762424 Z 0.9977518 0.0647654 0.0172285 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.218 -6.019 -0.052 -6.849 35.242 0.427 0.352 0.390 29.667 Paramagnetic contribution to the shielding tensor (ppm): 0.859 3.686 -0.613 3.694 -3.403 -0.715 -0.795 -0.743 -4.566 Total shielding tensor (ppm): 30.077 -2.333 -0.666 -3.155 31.840 -0.288 -0.443 -0.353 25.101 Diagonalized sT*s matrix: sDSO 29.621 25.240 39.266 iso= 31.376 sPSO -4.651 2.967 -5.426 iso= -2.370 --------------- --------------- --------------- Total 24.970 28.207 33.841 iso= 29.006 Orientation: X 0.1678588 0.7858888 -0.5951489 Y 0.1130725 0.5843817 0.8035625 Z 0.9793049 -0.2021800 0.0092312 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.392 1.539 1.383 0.398 22.981 3.251 -0.374 0.743 43.302 Paramagnetic contribution to the shielding tensor (ppm): -0.551 -1.520 -1.775 0.756 4.306 -1.277 1.156 0.635 -10.007 Total shielding tensor (ppm): 26.840 0.020 -0.393 1.154 27.287 1.974 0.782 1.378 33.295 Diagonalized sT*s matrix: sDSO 24.331 26.318 43.025 iso= 31.225 sPSO 1.989 1.038 -9.278 iso= -2.084 --------------- --------------- --------------- Total 26.320 27.356 33.746 iso= 29.141 Orientation: X 0.7076520 0.7039245 0.0609829 Y -0.6935518 0.6755444 0.2502512 Z 0.1349613 -0.2193856 0.9662585 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.864 1.075 3.104 0.251 27.237 -3.521 2.807 -1.998 42.134 Paramagnetic contribution to the shielding tensor (ppm): -2.997 -2.823 -1.599 -1.251 0.200 1.101 -1.240 -0.768 -10.364 Total shielding tensor (ppm): 25.867 -1.749 1.505 -1.000 27.437 -2.420 1.567 -2.765 31.770 Diagonalized sT*s matrix: sDSO 29.024 27.489 41.722 iso= 32.745 sPSO -3.954 -0.980 -8.226 iso= -4.387 --------------- --------------- --------------- Total 25.069 26.509 33.495 iso= 28.358 Orientation: X 0.8717342 -0.4215485 0.2497526 Y 0.4899341 0.7568258 -0.4326422 Z -0.0066395 0.4995113 0.8662819 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.010 -3.008 3.075 -5.488 41.986 -0.341 2.145 0.054 24.420 Paramagnetic contribution to the shielding tensor (ppm): -0.917 4.239 -2.631 7.709 -16.910 -0.122 -2.500 -0.009 -0.166 Total shielding tensor (ppm): 28.093 1.230 0.445 2.220 25.076 -0.463 -0.355 0.044 24.254 Diagonalized sT*s matrix: sDSO 31.784 35.668 27.965 iso= 31.805 sPSO -7.720 -11.184 0.911 iso= -5.998 --------------- --------------- --------------- Total 24.064 24.484 28.876 iso= 25.808 Orientation: X -0.2702752 -0.3016397 -0.9143111 Y 0.6209072 0.6711734 -0.4049698 Z 0.7358163 -0.6771556 0.0058887 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.867 7.272 4.517 8.001 36.921 1.947 6.097 4.089 16.004 Paramagnetic contribution to the shielding tensor (ppm): -5.135 -7.461 -3.891 -8.479 -12.486 -2.166 -5.475 -4.267 8.214 Total shielding tensor (ppm): 27.732 -0.189 0.626 -0.478 24.435 -0.219 0.623 -0.178 24.218 Diagonalized sT*s matrix: sDSO 19.335 33.888 32.570 iso= 28.598 sPSO 4.720 -9.435 -4.692 iso= -3.136 --------------- --------------- --------------- Total 24.055 24.453 27.878 iso= 25.462 Orientation: X -0.1233774 0.1582706 -0.9796573 Y 0.3730060 0.9222039 0.1020124 Z 0.9195894 -0.3528320 -0.1728149 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.515 -2.304 4.227 -3.102 27.299 2.081 6.841 1.639 16.011 Paramagnetic contribution to the shielding tensor (ppm): -16.640 3.825 -3.881 4.911 -1.034 -1.444 -6.483 -1.030 8.230 Total shielding tensor (ppm): 25.875 1.521 0.346 1.809 26.265 0.637 0.359 0.609 24.241 Diagonalized sT*s matrix: sDSO 19.357 33.878 32.589 iso= 28.608 sPSO 4.686 -9.422 -4.708 iso= -3.148 --------------- --------------- --------------- Total 24.044 24.456 27.881 iso= 25.460 Orientation: X 0.1762565 -0.7403802 -0.6486685 Y -0.3872419 0.5536953 -0.7372009 Z 0.9049737 0.3811281 -0.1891139 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.888 -7.497 1.676 -4.965 40.023 2.933 1.379 2.010 24.590 Paramagnetic contribution to the shielding tensor (ppm): -2.468 9.390 -1.644 5.886 -15.265 -2.283 -1.611 -2.323 -0.323 Total shielding tensor (ppm): 28.420 1.893 0.032 0.921 24.759 0.651 -0.233 -0.313 24.267 Diagonalized sT*s matrix: sDSO 31.707 35.816 27.978 iso= 31.834 sPSO -7.626 -11.350 0.920 iso= -6.019 --------------- --------------- --------------- Total 24.081 24.466 28.898 iso= 25.815 Orientation: X 0.2336514 -0.2339025 -0.9437673 Y -0.6576523 0.6769113 -0.3305821 Z 0.7161707 0.6979117 0.0043348 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.764 0.378 0.065 1.164 26.990 4.054 0.857 2.768 42.419 Paramagnetic contribution to the shielding tensor (ppm): -3.573 -0.653 -0.565 -2.154 0.836 -1.415 -1.552 0.177 -10.401 Total shielding tensor (ppm): 25.191 -0.275 -0.500 -0.990 27.826 2.638 -0.695 2.945 32.018 Diagonalized sT*s matrix: sDSO 28.999 27.457 41.717 iso= 32.724 sPSO -3.953 -0.962 -8.224 iso= -4.379 --------------- --------------- --------------- Total 25.047 26.495 33.493 iso= 28.345 Orientation: X 0.9714104 -0.2142671 -0.1022324 Y 0.2372539 0.8607236 0.4504060 Z -0.0085133 -0.4617841 0.8869515 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.584 -2.992 0.177 -2.164 38.842 0.179 0.454 0.445 29.645 Paramagnetic contribution to the shielding tensor (ppm): 2.530 1.933 -0.962 1.913 -5.095 -0.021 -1.092 -0.063 -4.538 Total shielding tensor (ppm): 28.114 -1.060 -0.785 -0.251 33.746 0.158 -0.638 0.381 25.107 Diagonalized sT*s matrix: sDSO 29.595 25.219 39.257 iso= 31.357 sPSO -4.649 2.968 -5.421 iso= -2.368 --------------- --------------- --------------- Total 24.945 28.187 33.835 iso= 28.989 Orientation: X 0.2175722 -0.9695859 0.1120962 Y -0.0134950 -0.1178248 -0.9929427 Z 0.9759509 0.2145240 -0.0387200 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.371 1.368 3.577 2.668 24.209 -2.333 0.619 -1.655 43.043 Paramagnetic contribution to the shielding tensor (ppm): 1.330 -1.120 -2.414 -3.602 2.379 0.320 0.948 0.848 -9.905 Total shielding tensor (ppm): 27.700 0.249 1.163 -0.934 26.588 -2.013 1.567 -0.806 33.138 Diagonalized sT*s matrix: sDSO 24.316 26.353 42.954 iso= 31.208 sPSO 1.979 1.024 -9.200 iso= -2.066 --------------- --------------- --------------- Total 26.296 27.377 33.754 iso= 29.142 Orientation: X 0.0404674 -0.9718768 0.2319867 Y 0.9823903 -0.0036848 -0.1868037 Z 0.1824050 0.2354609 0.9546133 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.025 9.833 -0.114 8.465 36.056 0.752 2.396 2.781 17.471 Paramagnetic contribution to the shielding tensor (ppm): -7.524 -11.076 -0.064 -8.605 -9.831 -0.818 -2.030 -2.328 5.547 Total shielding tensor (ppm): 25.501 -1.243 -0.178 -0.140 26.224 -0.066 0.366 0.453 23.019 Diagonalized sT*s matrix: sDSO 17.306 41.887 27.359 iso= 28.851 sPSO 5.693 -16.789 -0.712 iso= -3.936 --------------- --------------- --------------- Total 23.000 25.098 26.646 iso= 24.915 Orientation: X -0.0513746 0.8617797 -0.5046746 Y -0.0667299 0.5012503 0.8627255 Z 0.9964476 0.0779990 0.0317550 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 40.541 160.598 1 C 143.426 27.285 2 C 138.718 19.528 3 C 42.433 145.157 4 C 52.062 149.289 5 C 52.056 149.264 6 C 42.463 144.975 7 C 138.810 19.435 8 C 143.448 27.295 9 C 40.636 160.335 10 H 24.910 2.591 11 H 29.006 7.252 12 H 29.141 6.908 13 H 28.358 7.707 14 H 25.808 4.602 15 H 25.462 3.624 16 H 25.460 3.631 17 H 25.815 4.625 18 H 28.345 7.722 19 H 28.989 7.269 20 H 29.142 6.918 21 H 24.915 2.598 NMR shielding tensor and spin rotation calculation done in 3.8 sec Maximum memory used throughout the entire PROP-calculation: 131.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 241.244 sec (= 4.021 min) Startup calculation ... 5.661 sec (= 0.094 min) 2.3 % SCF iterations ... 122.803 sec (= 2.047 min) 50.9 % Property integrals ... 98.637 sec (= 1.644 min) 40.9 % SCF Response ... 9.312 sec (= 0.155 min) 3.9 % Property calculations ... 4.831 sec (= 0.081 min) 2.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 1 seconds 998 msec