***************** * 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 14:05:06 2026 * Host name: algochem-pc1 * Process ID: 67026 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.901723 -0.577587 1.163963 C 2.581532 -0.685076 1.392770 C 1.555826 0.375391 1.109897 C 0.487296 -0.067131 0.095087 C -0.584529 0.998861 -0.151553 C -1.631843 0.627483 -1.221273 C -2.473643 -0.569908 -0.875073 C -3.796317 -0.541191 -0.635180 H 4.338125 0.345735 0.745944 H 4.596894 -1.401705 1.388469 H 2.189316 -1.632827 1.809264 H 2.057738 1.299499 0.748743 H 1.042604 0.651343 2.060422 H 0.985256 -0.327883 -0.865491 H 0.013638 -1.006732 0.455738 H -0.087478 1.945219 -0.459835 H -1.107645 1.224866 0.804190 H -1.098923 0.433661 -2.180877 H -2.294414 1.500462 -1.401146 H -1.947140 -1.540026 -0.806851 H -4.369717 0.400011 -0.694363 H -4.358299 -1.452469 -0.376747 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571 1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688 4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394 5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648 7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316 8 H 1.0000 0 1.008 8.197868 0.653344 1.409630 9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826 10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013 11 H 1.0000 0 1.008 3.888561 2.455697 1.414919 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220 15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962 16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699 17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344176627103 0.00000000 0.00000000 C 2 1 0 1.502225079891 125.59863074 0.00000000 C 3 2 1 1.538642719244 113.28707266 119.05093162 C 4 3 2 1.531658925574 113.07974413 177.91523923 C 5 4 3 1.542429613266 114.78775330 176.74296297 C 6 5 4 1.504070107037 114.33510256 63.25651813 C 7 6 5 1.344559343359 125.07412608 113.91403056 H 1 2 3 1.103499028386 121.31922259 0.84413478 H 1 2 3 1.101288400557 121.69713039 180.54260301 H 2 1 3 1.107037759380 118.71628482 178.90064289 H 3 2 1 1.111900833314 109.85579268 355.88999473 H 3 2 1 1.114918877414 109.17717018 239.80804519 H 4 3 2 1.112953665337 109.02095583 300.23034611 H 4 3 2 1.112326878200 108.95462704 55.26160197 H 5 4 3 1.112515596425 108.90496014 55.00255915 H 5 4 3 1.112732353951 109.39190514 299.59716645 H 6 5 4 1.114634707382 108.31839754 301.37644815 H 6 5 4 1.110606573279 109.15641421 185.90784166 H 7 6 5 1.105888142724 116.49396154 294.53828897 H 8 7 6 1.103698959088 121.31318004 0.90509879 H 8 7 6 1.101380486979 121.74503680 180.56443356 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540125700843 0.00000000 0.00000000 C 2 1 0 2.838793992502 125.59863074 0.00000000 C 3 2 1 2.907613357324 113.28707266 119.05093162 C 4 3 2 2.894415899910 113.07974413 177.91523923 C 5 4 3 2.914769549923 114.78775330 176.74296297 C 6 5 4 2.842280588517 114.33510256 63.25651813 C 7 6 5 2.540848929754 125.07412608 113.91403056 H 1 2 3 2.085310952698 121.31922259 0.84413478 H 1 2 3 2.081133471517 121.69713039 180.54260301 H 2 1 3 2.091998185138 118.71628482 178.90064289 H 3 2 1 2.101188063042 109.85579268 355.88999473 H 3 2 1 2.106891339850 109.17717018 239.80804519 H 4 3 2 2.103177627232 109.02095583 300.23034611 H 4 3 2 2.101993171197 108.95462704 55.26160197 H 5 4 3 2.102349796959 108.90496014 55.00255915 H 5 4 3 2.102759409321 109.39190514 299.59716645 H 6 5 4 2.106354336315 108.31839754 301.37644815 H 6 5 4 2.098742266030 109.15641421 185.90784166 H 7 6 5 2.089825724499 116.49396154 294.53828897 H 8 7 6 2.085688766971 121.31318004 0.90509879 H 8 7 6 2.081307489634 121.74503680 180.56443356 --------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 8H basis set group => 2 Atom 9H basis set group => 2 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 8H basis set group => 2 Atom 9H basis set group => 2 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 8H basis set group => 2 Atom 9H basis set group => 2 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ... 1038 Number of shells ... 314 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 ... 4526 # of shells in Aux-J ... 1078 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4526 # of shells in Aux-JK ... 1078 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4526 # of shells in Aux-C ... 1078 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 314 => 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 ... 49455 Shell pairs after pre-screening ... 37507 Total number of primitive shell pairs ... 122825 Primitive shell pairs kept ... 68295 la=0 lb=0: 4089 shell pairs la=1 lb=0: 9389 shell pairs la=1 lb=1: 5174 shell pairs la=2 lb=0: 4684 shell pairs la=2 lb=1: 5096 shell pairs la=2 lb=2: 1281 shell pairs la=3 lb=0: 2250 shell pairs la=3 lb=1: 2326 shell pairs la=3 lb=2: 1156 shell pairs la=3 lb=3: 274 shell pairs la=4 lb=0: 617 shell pairs la=4 lb=1: 673 shell pairs la=4 lb=2: 325 shell pairs la=4 lb=3: 148 shell pairs la=4 lb=4: 25 shell pairs Checking whether 4 symmetric matrices of dimension 1038 fit in memory :Max Core in MB = 4096.00 MB in use = 54.78 MB left = 4041.22 MB needed = 16.46 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.426e-05 Time for diagonalization ... 0.129 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.084 sec Total time needed ... 0.220 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 ... 97776 Total number of batches ... 1540 Average number of points per batch ... 63 Average number of grid points per atom ... 4444 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 97.7 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 .... 4526 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 1038 Nuclear Repulsion ENuc .... 341.4251174547 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 = 62.004215016 EX = -44.942036547 EC = -1.988833255 EX+EC = -46.930869802 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.7 sec Maximum memory used throughout the entire GUESS-calculation: 92.5 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 -313.1746782919490784 0.00e+00 9.74e-04 2.09e-02 1.72e-01 0.700 5.2 2 -313.2957432410346996 -1.21e-01 7.12e-04 1.19e-02 8.62e-02 0.700 5.6 ***Turning on AO-DIIS*** 3 -313.3417028682283103 -4.60e-02 3.92e-04 1.01e-02 2.89e-02 0.700 4.8 4 -313.3676785236618230 -2.60e-02 8.67e-04 2.94e-02 1.46e-02 0.000 4.6 5 -313.4252281695785882 -5.75e-02 1.07e-04 2.06e-03 6.92e-03 0.000 4.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -313.4257318998197093 -5.04e-04 4.77e-05 1.10e-03 1.61e-03 5.7 *** Restarting incremental Fock matrix formation *** 7 -313.4257684044297889 -3.65e-05 5.18e-05 1.11e-03 3.71e-04 6.3 8 -313.4257558474662915 1.26e-05 1.52e-05 5.65e-04 1.06e-03 4.4 9 -313.4257750878346656 -1.92e-05 1.03e-05 2.34e-04 9.38e-05 5.9 10 -313.4257747634384828 3.24e-07 3.79e-06 9.63e-05 7.03e-05 4.6 11 -313.4257756095001355 -8.46e-07 1.47e-06 2.84e-05 8.60e-06 5.5 12 -313.4257756619243196 -5.24e-08 6.94e-07 2.16e-05 8.53e-06 4.2 13 -313.4257755341764664 1.28e-07 9.29e-07 3.31e-05 2.73e-06 3.7 14 -313.4257756898428511 -1.56e-07 7.86e-07 3.42e-05 4.21e-06 3.7 15 -313.4257755311498954 1.59e-07 1.07e-06 3.68e-05 2.39e-06 3.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -313.42577546386252 Eh -8528.74894 eV Components: Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV Electronic Energy : -654.85089291853126 Eh -17819.39872 eV One Electron Energy: -1096.35981080172223 Eh -29833.46716 eV Two Electron Energy: 441.50891788319097 Eh 12014.06844 eV Virial components: Potential Energy : -624.97693021498264 Eh -17006.48686 eV Kinetic Energy : 311.55115475112012 Eh 8477.73792 eV Virial Ratio : 2.00601705589645 DFT components: N(Alpha) : 30.999996362402 electrons N(Beta) : 30.999996362402 electrons N(Total) : 61.999992724804 electrons E(X) : -46.646903243586 Eh E(C) : -1.990754915577 Eh E(XC) : -48.637658159163 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5869e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6776e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0725e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6132e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3874e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.4809e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.995551 -271.9928 1 2.0000 -9.994911 -271.9754 2 2.0000 -9.993810 -271.9454 3 2.0000 -9.993772 -271.9444 4 2.0000 -9.992686 -271.9148 5 2.0000 -9.991675 -271.8873 6 2.0000 -9.984928 -271.7037 7 2.0000 -9.984031 -271.6793 8 2.0000 -0.758347 -20.6357 9 2.0000 -0.733694 -19.9648 10 2.0000 -0.694867 -18.9083 11 2.0000 -0.649865 -17.6837 12 2.0000 -0.590288 -16.0626 13 2.0000 -0.544141 -14.8068 14 2.0000 -0.506796 -13.7906 15 2.0000 -0.499692 -13.5973 16 2.0000 -0.439360 -11.9556 17 2.0000 -0.421190 -11.4612 18 2.0000 -0.413664 -11.2564 19 2.0000 -0.395020 -10.7490 20 2.0000 -0.371715 -10.1149 21 2.0000 -0.366958 -9.9854 22 2.0000 -0.358676 -9.7601 23 2.0000 -0.331741 -9.0271 24 2.0000 -0.320035 -8.7086 25 2.0000 -0.310384 -8.4460 26 2.0000 -0.304924 -8.2974 27 2.0000 -0.289744 -7.8843 28 2.0000 -0.286539 -7.7971 29 2.0000 -0.231732 -6.3058 30 2.0000 -0.227824 -6.1994 31 0.0000 -0.027186 -0.7398 32 0.0000 -0.024088 -0.6555 33 0.0000 0.001296 0.0353 34 0.0000 0.003813 0.1037 35 0.0000 0.010554 0.2872 36 0.0000 0.011959 0.3254 37 0.0000 0.024926 0.6783 38 0.0000 0.027297 0.7428 39 0.0000 0.047204 1.2845 40 0.0000 0.048351 1.3157 41 0.0000 0.050513 1.3745 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.239515 1 C : -0.123720 2 C : -0.220209 3 C : -0.205485 4 C : -0.166387 5 C : -0.208981 6 C : -0.122023 7 C : -0.245005 8 H : 0.097760 9 H : 0.113369 10 H : 0.090278 11 H : 0.097777 12 H : 0.127502 13 H : 0.128673 14 H : 0.121751 15 H : 0.119559 16 H : 0.122322 17 H : 0.110772 18 H : 0.097555 19 H : 0.094735 20 H : 0.098301 21 H : 0.110971 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.237529 s : 3.237529 pz : 0.986064 p : 2.935552 px : 0.925960 py : 1.023527 dz2 : 0.005140 d : 0.060367 dxz : 0.013501 dyz : 0.003884 dx2y2 : 0.010966 dxy : 0.026877 f0 : 0.000871 f : 0.005595 f+1 : 0.000856 f-1 : 0.000259 f+2 : 0.000986 f-2 : 0.000293 f+3 : 0.001096 f-3 : 0.001234 g0 : 0.000025 g : 0.000472 g+1 : 0.000055 g-1 : 0.000009 g+2 : 0.000048 g-2 : 0.000011 g+3 : 0.000089 g-3 : 0.000017 g+4 : 0.000113 g-4 : 0.000105 1 C s : 3.231948 s : 3.231948 pz : 0.947110 p : 2.801599 px : 0.881201 py : 0.973287 dz2 : 0.004507 d : 0.081395 dxz : 0.024373 dyz : 0.009138 dx2y2 : 0.024427 dxy : 0.018950 f0 : 0.001126 f : 0.008200 f+1 : 0.000903 f-1 : 0.000361 f+2 : 0.001076 f-2 : 0.000846 f+3 : 0.001737 f-3 : 0.002152 g0 : 0.000033 g : 0.000579 g+1 : 0.000063 g-1 : 0.000019 g+2 : 0.000047 g-2 : 0.000022 g+3 : 0.000100 g-3 : 0.000036 g+4 : 0.000122 g-4 : 0.000137 2 C s : 3.317742 s : 3.317742 pz : 0.958274 p : 2.798419 px : 0.885976 py : 0.954169 dz2 : 0.021115 d : 0.096544 dxz : 0.024182 dyz : 0.014906 dx2y2 : 0.016418 dxy : 0.019923 f0 : 0.000954 f : 0.007046 f+1 : 0.001095 f-1 : 0.000659 f+2 : 0.001003 f-2 : 0.001114 f+3 : 0.001169 f-3 : 0.001052 g0 : 0.000024 g : 0.000458 g+1 : 0.000078 g-1 : 0.000027 g+2 : 0.000028 g-2 : 0.000082 g+3 : 0.000064 g-3 : 0.000048 g+4 : 0.000047 g-4 : 0.000060 3 C s : 3.269256 s : 3.269256 pz : 0.986523 p : 2.819710 px : 0.864845 py : 0.968342 dz2 : 0.024071 d : 0.108972 dxz : 0.025227 dyz : 0.017021 dx2y2 : 0.022324 dxy : 0.020329 f0 : 0.001007 f : 0.007106 f+1 : 0.001036 f-1 : 0.000648 f+2 : 0.001002 f-2 : 0.001136 f+3 : 0.001156 f-3 : 0.001121 g0 : 0.000024 g : 0.000440 g+1 : 0.000078 g-1 : 0.000028 g+2 : 0.000028 g-2 : 0.000073 g+3 : 0.000060 g-3 : 0.000044 g+4 : 0.000043 g-4 : 0.000061 4 C s : 3.271611 s : 3.271611 pz : 0.959055 p : 2.782721 px : 0.871916 py : 0.951750 dz2 : 0.022897 d : 0.104444 dxz : 0.024961 dyz : 0.014672 dx2y2 : 0.020397 dxy : 0.021517 f0 : 0.001068 f : 0.007170 f+1 : 0.001071 f-1 : 0.000660 f+2 : 0.000966 f-2 : 0.001153 f+3 : 0.001163 f-3 : 0.001090 g0 : 0.000026 g : 0.000440 g+1 : 0.000083 g-1 : 0.000024 g+2 : 0.000032 g-2 : 0.000073 g+3 : 0.000054 g-3 : 0.000041 g+4 : 0.000044 g-4 : 0.000063 5 C s : 3.290137 s : 3.290137 pz : 0.964348 p : 2.816438 px : 0.931506 py : 0.920584 dz2 : 0.022782 d : 0.095063 dxz : 0.020482 dyz : 0.012084 dx2y2 : 0.011671 dxy : 0.028044 f0 : 0.000904 f : 0.006891 f+1 : 0.001040 f-1 : 0.000928 f+2 : 0.000860 f-2 : 0.001040 f+3 : 0.000962 f-3 : 0.001156 g0 : 0.000036 g : 0.000452 g+1 : 0.000082 g-1 : 0.000018 g+2 : 0.000032 g-2 : 0.000078 g+3 : 0.000061 g-3 : 0.000038 g+4 : 0.000058 g-4 : 0.000051 6 C s : 3.218455 s : 3.218455 pz : 0.936124 p : 2.811790 px : 0.899445 py : 0.976222 dz2 : 0.006712 d : 0.083184 dxz : 0.024306 dyz : 0.006177 dx2y2 : 0.022501 dxy : 0.023488 f0 : 0.000780 f : 0.008019 f+1 : 0.000961 f-1 : 0.000772 f+2 : 0.000983 f-2 : 0.000663 f+3 : 0.001424 f-3 : 0.002436 g0 : 0.000035 g : 0.000575 g+1 : 0.000055 g-1 : 0.000012 g+2 : 0.000059 g-2 : 0.000028 g+3 : 0.000090 g-3 : 0.000018 g+4 : 0.000130 g-4 : 0.000147 7 C s : 3.239681 s : 3.239681 pz : 0.977330 p : 2.936850 px : 0.929920 py : 1.029601 dz2 : 0.006643 d : 0.062405 dxz : 0.013003 dyz : 0.002132 dx2y2 : 0.012036 dxy : 0.028590 f0 : 0.000660 f : 0.005597 f+1 : 0.000900 f-1 : 0.000606 f+2 : 0.000847 f-2 : 0.000198 f+3 : 0.001058 f-3 : 0.001328 g0 : 0.000025 g : 0.000472 g+1 : 0.000050 g-1 : 0.000006 g+2 : 0.000055 g-2 : 0.000015 g+3 : 0.000079 g-3 : 0.000009 g+4 : 0.000110 g-4 : 0.000124 8 H s : 0.852404 s : 0.852404 pz : 0.017442 p : 0.045275 px : 0.011511 py : 0.016322 dz2 : 0.000656 d : 0.004476 dxz : 0.000471 dyz : 0.001037 dx2y2 : 0.001168 dxy : 0.001145 f0 : 0.000017 f : 0.000085 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000013 f-2 : 0.000020 f+3 : 0.000031 f-3 : 0.000001 9 H s : 0.837987 s : 0.837987 pz : 0.017213 p : 0.044168 px : 0.013127 py : 0.013828 dz2 : 0.000497 d : 0.004391 dxz : 0.000660 dyz : 0.000760 dx2y2 : 0.001340 dxy : 0.001134 f0 : 0.000008 f : 0.000085 f+1 : 0.000008 f-1 : 0.000012 f+2 : -0.000000 f-2 : 0.000013 f+3 : 0.000035 f-3 : 0.000009 10 H s : 0.860567 s : 0.860567 pz : 0.017219 p : 0.044145 px : 0.009996 py : 0.016931 dz2 : 0.000676 d : 0.004930 dxz : 0.000458 dyz : 0.001218 dx2y2 : 0.001397 dxy : 0.001181 f0 : 0.000016 f : 0.000080 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000016 f-2 : 0.000015 f+3 : 0.000027 f-3 : 0.000002 11 H s : 0.850834 s : 0.850834 pz : 0.013942 p : 0.045381 px : 0.014839 py : 0.016599 dz2 : 0.000799 d : 0.005923 dxz : 0.000702 dyz : 0.001240 dx2y2 : 0.001631 dxy : 0.001550 f0 : 0.000013 f : 0.000085 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000019 f+3 : 0.000037 f-3 : 0.000001 12 H s : 0.825439 s : 0.825439 pz : 0.013656 p : 0.041498 px : 0.013233 py : 0.014608 dz2 : 0.001695 d : 0.005477 dxz : 0.001286 dyz : 0.001355 dx2y2 : 0.000352 dxy : 0.000789 f0 : 0.000006 f : 0.000085 f+1 : 0.000044 f-1 : 0.000014 f+2 : 0.000004 f-2 : 0.000015 f+3 : -0.000000 f-3 : 0.000001 13 H s : 0.819248 s : 0.819248 pz : 0.016486 p : 0.046429 px : 0.015152 py : 0.014791 dz2 : 0.001634 d : 0.005567 dxz : 0.001487 dyz : 0.001376 dx2y2 : 0.000325 dxy : 0.000744 f0 : 0.000007 f : 0.000084 f+1 : 0.000045 f-1 : 0.000014 f+2 : 0.000004 f-2 : 0.000013 f+3 : -0.000000 f-3 : 0.000001 14 H s : 0.826911 s : 0.826911 pz : 0.014329 p : 0.045642 px : 0.016232 py : 0.015082 dz2 : 0.000782 d : 0.005610 dxz : 0.000690 dyz : 0.001186 dx2y2 : 0.001459 dxy : 0.001493 f0 : 0.000013 f : 0.000085 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000009 f-2 : 0.000018 f+3 : 0.000036 f-3 : 0.000002 15 H s : 0.833108 s : 0.833108 pz : 0.013860 p : 0.041649 px : 0.012814 py : 0.014976 dz2 : 0.000726 d : 0.005598 dxz : 0.000656 dyz : 0.001155 dx2y2 : 0.001559 dxy : 0.001502 f0 : 0.000011 f : 0.000085 f+1 : 0.000003 f-1 : 0.000009 f+2 : 0.000006 f-2 : 0.000015 f+3 : 0.000040 f-3 : 0.000002 16 H s : 0.828534 s : 0.828534 pz : 0.013454 p : 0.043545 px : 0.014314 py : 0.015777 dz2 : 0.001633 d : 0.005516 dxz : 0.001447 dyz : 0.001328 dx2y2 : 0.000343 dxy : 0.000764 f0 : 0.000007 f : 0.000084 f+1 : 0.000048 f-1 : 0.000010 f+2 : 0.000007 f-2 : 0.000011 f+3 : 0.000000 f-3 : 0.000001 17 H s : 0.840316 s : 0.840316 pz : 0.015307 p : 0.043291 px : 0.013649 py : 0.014334 dz2 : 0.001865 d : 0.005536 dxz : 0.001396 dyz : 0.001245 dx2y2 : 0.000331 dxy : 0.000698 f0 : 0.000010 f : 0.000085 f+1 : 0.000051 f-1 : 0.000007 f+2 : 0.000007 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000001 18 H s : 0.852159 s : 0.852159 pz : 0.014927 p : 0.044176 px : 0.013491 py : 0.015758 dz2 : 0.000535 d : 0.006023 dxz : 0.000984 dyz : 0.001155 dx2y2 : 0.001871 dxy : 0.001479 f0 : 0.000005 f : 0.000087 f+1 : 0.000009 f-1 : 0.000014 f+2 : 0.000001 f-2 : 0.000010 f+3 : 0.000041 f-3 : 0.000007 19 H s : 0.855810 s : 0.855810 pz : 0.016625 p : 0.044374 px : 0.011415 py : 0.016334 dz2 : 0.000576 d : 0.005000 dxz : 0.000435 dyz : 0.000940 dx2y2 : 0.001725 dxy : 0.001324 f0 : 0.000001 f : 0.000080 f+1 : 0.000007 f-1 : 0.000024 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000052 f-3 : -0.000005 20 H s : 0.851883 s : 0.851883 pz : 0.016985 p : 0.045247 px : 0.012462 py : 0.015800 dz2 : 0.000488 d : 0.004484 dxz : 0.000444 dyz : 0.000865 dx2y2 : 0.001415 dxy : 0.001271 f0 : 0.000001 f : 0.000085 f+1 : 0.000009 f-1 : 0.000023 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000053 f-3 : -0.000002 21 H s : 0.840430 s : 0.840430 pz : 0.017844 p : 0.044117 px : 0.012256 py : 0.014016 dz2 : 0.000562 d : 0.004397 dxz : 0.000516 dyz : 0.000875 dx2y2 : 0.001320 dxy : 0.001124 f0 : 0.000010 f : 0.000085 f+1 : 0.000005 f-1 : 0.000012 f+2 : 0.000003 f-2 : 0.000013 f+3 : 0.000045 f-3 : -0.000003 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.219137 1 C : 0.062917 2 C : 0.086131 3 C : 0.100886 4 C : 0.108390 5 C : 0.087638 6 C : 0.060434 7 C : 0.221223 8 H : -0.097907 9 H : -0.099493 10 H : -0.076072 11 H : -0.049157 12 H : -0.048648 13 H : -0.048399 14 H : -0.053993 15 H : -0.050592 16 H : -0.049506 17 H : -0.049318 18 H : -0.049430 19 H : -0.078263 20 H : -0.096864 21 H : -0.099115 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.574795 s : 2.574795 pz : 0.822820 p : 2.799583 px : 1.021230 py : 0.955533 dz2 : 0.026913 d : 0.366629 dxz : 0.063019 dyz : 0.019736 dx2y2 : 0.088006 dxy : 0.168955 f0 : 0.003075 f : 0.037489 f+1 : 0.004350 f-1 : 0.001335 f+2 : 0.005972 f-2 : 0.002857 f+3 : 0.009237 f-3 : 0.010664 g0 : 0.000164 g : 0.002366 g+1 : 0.000397 g-1 : 0.000196 g+2 : 0.000192 g-2 : 0.000245 g+3 : 0.000325 g-3 : 0.000110 g+4 : 0.000354 g-4 : 0.000383 1 C s : 2.567451 s : 2.567451 pz : 0.799087 p : 2.751206 px : 1.026870 py : 0.925249 dz2 : 0.037988 d : 0.563037 dxz : 0.118610 dyz : 0.054104 dx2y2 : 0.164162 dxy : 0.188174 f0 : 0.004438 f : 0.052545 f+1 : 0.005563 f-1 : 0.001887 f+2 : 0.006669 f-2 : 0.006654 f+3 : 0.011180 f-3 : 0.016154 g0 : 0.000210 g : 0.002844 g+1 : 0.000461 g-1 : 0.000242 g+2 : 0.000181 g-2 : 0.000256 g+3 : 0.000352 g-3 : 0.000201 g+4 : 0.000339 g-4 : 0.000600 2 C s : 2.497653 s : 2.497653 pz : 0.923517 p : 2.768408 px : 0.919108 py : 0.925783 dz2 : 0.114082 d : 0.585562 dxz : 0.133203 dyz : 0.086606 dx2y2 : 0.102825 dxy : 0.148846 f0 : 0.007726 f : 0.060433 f+1 : 0.010085 f-1 : 0.006200 f+2 : 0.007809 f-2 : 0.009028 f+3 : 0.011158 f-3 : 0.008427 g0 : 0.000085 g : 0.001812 g+1 : 0.000302 g-1 : 0.000202 g+2 : 0.000133 g-2 : 0.000196 g+3 : 0.000259 g-3 : 0.000165 g+4 : 0.000141 g-4 : 0.000328 3 C s : 2.495369 s : 2.495369 pz : 0.925342 p : 2.754625 px : 0.909267 py : 0.920016 dz2 : 0.115890 d : 0.588068 dxz : 0.135697 dyz : 0.088109 dx2y2 : 0.107607 dxy : 0.140766 f0 : 0.008057 f : 0.059296 f+1 : 0.009685 f-1 : 0.006044 f+2 : 0.007778 f-2 : 0.009200 f+3 : 0.010233 f-3 : 0.008298 g0 : 0.000064 g : 0.001755 g+1 : 0.000310 g-1 : 0.000215 g+2 : 0.000135 g-2 : 0.000172 g+3 : 0.000252 g-3 : 0.000173 g+4 : 0.000115 g-4 : 0.000319 4 C s : 2.496992 s : 2.496992 pz : 0.922375 p : 2.749065 px : 0.908720 py : 0.917970 dz2 : 0.117788 d : 0.585013 dxz : 0.141439 dyz : 0.081462 dx2y2 : 0.104160 dxy : 0.140164 f0 : 0.008090 f : 0.058795 f+1 : 0.009579 f-1 : 0.006277 f+2 : 0.007518 f-2 : 0.009263 f+3 : 0.010167 f-3 : 0.007901 g0 : 0.000072 g : 0.001745 g+1 : 0.000323 g-1 : 0.000191 g+2 : 0.000148 g-2 : 0.000170 g+3 : 0.000219 g-3 : 0.000192 g+4 : 0.000108 g-4 : 0.000323 5 C s : 2.497545 s : 2.497545 pz : 0.918253 p : 2.772032 px : 0.926100 py : 0.927679 dz2 : 0.126335 d : 0.581117 dxz : 0.128256 dyz : 0.075795 dx2y2 : 0.090738 dxy : 0.159993 f0 : 0.007107 f : 0.059871 f+1 : 0.010814 f-1 : 0.007489 f+2 : 0.007585 f-2 : 0.007649 f+3 : 0.009944 f-3 : 0.009284 g0 : 0.000111 g : 0.001796 g+1 : 0.000317 g-1 : 0.000140 g+2 : 0.000174 g-2 : 0.000207 g+3 : 0.000219 g-3 : 0.000165 g+4 : 0.000260 g-4 : 0.000204 6 C s : 2.565506 s : 2.565506 pz : 0.777950 p : 2.756552 px : 1.029932 py : 0.948670 dz2 : 0.051325 d : 0.562030 dxz : 0.101068 dyz : 0.040258 dx2y2 : 0.158078 dxy : 0.211301 f0 : 0.002566 f : 0.052644 f+1 : 0.004943 f-1 : 0.004333 f+2 : 0.007069 f-2 : 0.004777 f+3 : 0.010878 f-3 : 0.018080 g0 : 0.000261 g : 0.002834 g+1 : 0.000380 g-1 : 0.000134 g+2 : 0.000345 g-2 : 0.000386 g+3 : 0.000201 g-3 : 0.000160 g+4 : 0.000348 g-4 : 0.000617 7 C s : 2.574602 s : 2.574602 pz : 0.805945 p : 2.796623 px : 1.016616 py : 0.974062 dz2 : 0.030790 d : 0.367665 dxz : 0.051953 dyz : 0.009403 dx2y2 : 0.088731 dxy : 0.186788 f0 : 0.001777 f : 0.037522 f+1 : 0.004252 f-1 : 0.002649 f+2 : 0.006175 f-2 : 0.001528 f+3 : 0.010199 f-3 : 0.010943 g0 : 0.000196 g : 0.002365 g+1 : 0.000366 g-1 : 0.000119 g+2 : 0.000312 g-2 : 0.000320 g+3 : 0.000193 g-3 : 0.000091 g+4 : 0.000246 g-4 : 0.000521 8 H s : 0.791772 s : 0.791772 pz : 0.074226 p : 0.242659 px : 0.062181 py : 0.106253 dz2 : 0.008629 d : 0.061857 dxz : 0.006226 dyz : 0.014248 dx2y2 : 0.015891 dxy : 0.016864 f0 : 0.000105 f : 0.001619 f+1 : 0.000087 f-1 : 0.000295 f+2 : 0.000205 f-2 : 0.000265 f+3 : 0.000286 f-3 : 0.000376 9 H s : 0.794134 s : 0.794134 pz : 0.069236 p : 0.242141 px : 0.076603 py : 0.096302 dz2 : 0.006078 d : 0.061590 dxz : 0.008785 dyz : 0.010964 dx2y2 : 0.019777 dxy : 0.015986 f0 : 0.000169 f : 0.001628 f+1 : 0.000121 f-1 : 0.000145 f+2 : 0.000068 f-2 : 0.000321 f+3 : 0.000356 f-3 : 0.000449 10 H s : 0.777358 s : 0.777358 pz : 0.068451 p : 0.234075 px : 0.059916 py : 0.105707 dz2 : 0.008504 d : 0.062982 dxz : 0.005717 dyz : 0.014931 dx2y2 : 0.016739 dxy : 0.017091 f0 : 0.000110 f : 0.001657 f+1 : 0.000069 f-1 : 0.000298 f+2 : 0.000239 f-2 : 0.000249 f+3 : 0.000296 f-3 : 0.000395 11 H s : 0.749802 s : 0.749802 pz : 0.065420 p : 0.232019 px : 0.066957 py : 0.099642 dz2 : 0.008930 d : 0.065643 dxz : 0.007402 dyz : 0.014491 dx2y2 : 0.017866 dxy : 0.016954 f0 : 0.000124 f : 0.001692 f+1 : 0.000111 f-1 : 0.000281 f+2 : 0.000180 f-2 : 0.000269 f+3 : 0.000306 f-3 : 0.000421 12 H s : 0.746340 s : 0.746340 pz : 0.099929 p : 0.235139 px : 0.071855 py : 0.063355 dz2 : 0.020080 d : 0.065498 dxz : 0.016741 dyz : 0.016478 dx2y2 : 0.004611 dxy : 0.007589 f0 : 0.000418 f : 0.001671 f+1 : 0.000343 f-1 : 0.000303 f+2 : 0.000222 f-2 : 0.000304 f+3 : 0.000031 f-3 : 0.000050 13 H s : 0.748381 s : 0.748381 pz : 0.102280 p : 0.232657 px : 0.067051 py : 0.063326 dz2 : 0.019966 d : 0.065676 dxz : 0.017419 dyz : 0.017084 dx2y2 : 0.004142 dxy : 0.007064 f0 : 0.000430 f : 0.001686 f+1 : 0.000354 f-1 : 0.000319 f+2 : 0.000210 f-2 : 0.000303 f+3 : 0.000026 f-3 : 0.000044 14 H s : 0.749311 s : 0.749311 pz : 0.067090 p : 0.237408 px : 0.069682 py : 0.100637 dz2 : 0.009084 d : 0.065587 dxz : 0.006996 dyz : 0.014885 dx2y2 : 0.017254 dxy : 0.017367 f0 : 0.000123 f : 0.001687 f+1 : 0.000104 f-1 : 0.000293 f+2 : 0.000184 f-2 : 0.000261 f+3 : 0.000310 f-3 : 0.000412 15 H s : 0.750260 s : 0.750260 pz : 0.063721 p : 0.233040 px : 0.068902 py : 0.100418 dz2 : 0.008208 d : 0.065605 dxz : 0.007083 dyz : 0.014726 dx2y2 : 0.018220 dxy : 0.017368 f0 : 0.000137 f : 0.001687 f+1 : 0.000100 f-1 : 0.000266 f+2 : 0.000154 f-2 : 0.000268 f+3 : 0.000319 f-3 : 0.000444 16 H s : 0.749242 s : 0.749242 pz : 0.102608 p : 0.232987 px : 0.068440 py : 0.061939 dz2 : 0.020231 d : 0.065591 dxz : 0.017373 dyz : 0.016447 dx2y2 : 0.004171 dxy : 0.007369 f0 : 0.000439 f : 0.001686 f+1 : 0.000358 f-1 : 0.000293 f+2 : 0.000207 f-2 : 0.000312 f+3 : 0.000026 f-3 : 0.000051 17 H s : 0.746887 s : 0.746887 pz : 0.101305 p : 0.235312 px : 0.072869 py : 0.061139 dz2 : 0.021403 d : 0.065447 dxz : 0.017293 dyz : 0.015078 dx2y2 : 0.004346 dxy : 0.007327 f0 : 0.000483 f : 0.001672 f+1 : 0.000377 f-1 : 0.000241 f+2 : 0.000210 f-2 : 0.000288 f+3 : 0.000027 f-3 : 0.000046 18 H s : 0.749857 s : 0.749857 pz : 0.060961 p : 0.232089 px : 0.077399 py : 0.093730 dz2 : 0.005607 d : 0.065786 dxz : 0.009948 dyz : 0.013385 dx2y2 : 0.020716 dxy : 0.016129 f0 : 0.000210 f : 0.001699 f+1 : 0.000093 f-1 : 0.000145 f+2 : 0.000071 f-2 : 0.000361 f+3 : 0.000327 f-3 : 0.000491 19 H s : 0.775229 s : 0.775229 pz : 0.061459 p : 0.238133 px : 0.070025 py : 0.106649 dz2 : 0.005653 d : 0.063236 dxz : 0.005059 dyz : 0.013683 dx2y2 : 0.020422 dxy : 0.018419 f0 : 0.000189 f : 0.001665 f+1 : 0.000072 f-1 : 0.000162 f+2 : 0.000083 f-2 : 0.000251 f+3 : 0.000349 f-3 : 0.000558 20 H s : 0.791064 s : 0.791064 pz : 0.065543 p : 0.242363 px : 0.069156 py : 0.107664 dz2 : 0.005222 d : 0.061820 dxz : 0.005696 dyz : 0.013443 dx2y2 : 0.019544 dxy : 0.017916 f0 : 0.000195 f : 0.001617 f+1 : 0.000078 f-1 : 0.000142 f+2 : 0.000054 f-2 : 0.000284 f+3 : 0.000336 f-3 : 0.000528 21 H s : 0.794054 s : 0.794054 pz : 0.070429 p : 0.241893 px : 0.068355 py : 0.103109 dz2 : 0.006597 d : 0.061541 dxz : 0.006501 dyz : 0.012929 dx2y2 : 0.018671 dxy : 0.016843 f0 : 0.000147 f : 0.001627 f+1 : 0.000101 f-1 : 0.000202 f+2 : 0.000101 f-2 : 0.000286 f+3 : 0.000311 f-3 : 0.000479 ***************************** * 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 6.2395 6.0000 -0.2395 3.8732 3.8732 -0.0000 1 C 6.1237 6.0000 -0.1237 3.8138 3.8138 -0.0000 2 C 6.2202 6.0000 -0.2202 3.7843 3.7843 0.0000 3 C 6.2055 6.0000 -0.2055 3.6837 3.6837 -0.0000 4 C 6.1664 6.0000 -0.1664 3.6554 3.6554 -0.0000 5 C 6.2090 6.0000 -0.2090 3.8262 3.8262 -0.0000 6 C 6.1220 6.0000 -0.1220 3.8369 3.8369 -0.0000 7 C 6.2450 6.0000 -0.2450 3.8891 3.8891 -0.0000 8 H 0.9022 1.0000 0.0978 1.0431 1.0431 0.0000 9 H 0.8866 1.0000 0.1134 1.0267 1.0267 -0.0000 10 H 0.9097 1.0000 0.0903 1.0306 1.0306 -0.0000 11 H 0.9022 1.0000 0.0978 1.0255 1.0255 -0.0000 12 H 0.8725 1.0000 0.1275 1.0078 1.0078 0.0000 13 H 0.8713 1.0000 0.1287 1.0359 1.0359 -0.0000 14 H 0.8782 1.0000 0.1218 1.0194 1.0194 -0.0000 15 H 0.8804 1.0000 0.1196 1.0019 1.0019 -0.0000 16 H 0.8777 1.0000 0.1223 1.0232 1.0232 0.0000 17 H 0.8892 1.0000 0.1108 1.0133 1.0133 0.0000 18 H 0.9024 1.0000 0.0976 1.0158 1.0158 0.0000 19 H 0.9053 1.0000 0.0947 1.0291 1.0291 0.0000 20 H 0.9017 1.0000 0.0983 1.0426 1.0426 -0.0000 21 H 0.8890 1.0000 0.1110 1.0279 1.0279 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8056 B( 0-C , 8-H ) : 1.0107 B( 0-C , 9-H ) : 1.0048 B( 1-C , 2-C ) : 0.9948 B( 1-C , 10-H ) : 1.0147 B( 2-C , 3-C ) : 0.8328 B( 2-C , 11-H ) : 0.9870 B( 2-C , 12-H ) : 0.9678 B( 3-C , 4-C ) : 0.8656 B( 3-C , 13-H ) : 0.9973 B( 3-C , 14-H ) : 0.9777 B( 4-C , 5-C ) : 0.8637 B( 4-C , 15-H ) : 0.9904 B( 4-C , 16-H ) : 0.9781 B( 5-C , 6-C ) : 0.9784 B( 5-C , 17-H ) : 0.9707 B( 5-C , 18-H ) : 0.9905 B( 6-C , 7-C ) : 1.8220 B( 6-C , 19-H ) : 1.0081 B( 7-C , 20-H ) : 1.0089 B( 7-C , 21-H ) : 1.0048 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 17 sec Total time .... 77.419 sec Sum of individual times .... 73.893 sec ( 95.4%) SCF preparation .... 0.704 sec ( 0.9%) Fock matrix formation .... 66.368 sec ( 85.7%) Startup .... 0.169 sec ( 0.3% of F) Split-RI-J .... 41.092 sec ( 61.9% of F) XC integration .... 27.675 sec ( 41.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.210 sec ( 8.0% of XC) Density eval. .... 10.349 sec ( 37.4% of XC) XC-Functional eval. .... 0.165 sec ( 0.6% of XC) XC-Potential eval. .... 12.746 sec ( 46.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.642 sec ( 0.8%) Total Energy calculation .... 0.296 sec ( 0.4%) Population analysis .... 0.227 sec ( 0.3%) Orbital Transformation .... 0.615 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.480 sec ( 3.2%) SOSCF solution .... 2.561 sec ( 3.3%) Finished LeanSCF after 77.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 115.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 22 Number of basis functions ... 1038 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 ... ( 0.0076, -0.0829, 0.2022) 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 ( 23.7 sec) DFT XC-terms ... done ( 36.4 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 31 NV=1007 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 ( 0.9 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 7.4 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 70.0 sec) Property integrals calculated in 70.1 sec Maximum memory used throughout the entire PROPINT-calculation: 249.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -313.425775463863 ------------------------- -------------------- ************************************************************ * 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 ... 1038 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 ... 0.007556 -0.082861 0.202187 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 ... 1038 Dimension of the CPSCF-problem ... 31217 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 = 2.0924e-01 ( 1.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.9151e-03 ( 2.1 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.6268e-05 ( 2.9 sec 3/ 3 done) CP-SCF equations solved in 6.4 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 143.8 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 ... 1038 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 ... 0.007556 -0.082861 0.202187 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 : -313.4257754638625215 Eh Basis : AO X Y Z Electronic contribution: 0.063222476 -0.870937932 0.218520796 Nuclear contribution : -0.090085120 0.987925340 -0.253718981 ----------------------------------------- Total Dipole Moment : -0.026862645 0.116987408 -0.035198184 ----------------------------------------- Magnitude (a.u.) : 0.125086240 Magnitude (Debye) : 0.317943955 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.205757 0.021543 0.020632 Rotational constants in MHz : 6168.446081 645.852044 618.542945 Dipole components along the rotational axes: x,y,z [a.u.] : 0.041530 -0.117197 0.013668 x,y,z [Debye]: 0.105560 -0.297890 0.034741 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.0 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) : 271.325 1.343 -0.070 -1.825 250.505 -8.900 -4.887 -8.174 232.263 Paramagnetic contribution to the shielding tensor (ppm): -190.431 18.303 1.851 23.939 -269.453 70.685 7.863 70.621 -109.721 Total shielding tensor (ppm): 80.894 19.646 1.781 22.114 -18.949 61.786 2.976 62.447 122.543 Diagonalized sT*s matrix: sDSO 253.972 270.977 229.144 iso= 251.364 sPSO -299.020 -188.804 -81.781 iso= -189.868 --------------- --------------- --------------- Total -45.048 82.173 147.363 iso= 61.496 Orientation: X -0.1218842 0.9809884 0.1510165 Y 0.9298944 0.0596614 0.3629559 Z -0.3470457 -0.1846680 0.9194874 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.969 -6.268 -4.164 -7.570 250.734 -10.119 0.358 -5.124 246.299 Paramagnetic contribution to the shielding tensor (ppm): -227.834 15.552 21.748 5.856 -308.461 88.601 14.399 83.788 -134.785 Total shielding tensor (ppm): 41.135 9.284 17.583 -1.714 -57.727 78.482 14.757 78.663 111.514 Diagonalized sT*s matrix: sDSO 270.561 254.510 240.930 iso= 255.334 sPSO -232.972 -342.072 -96.037 iso= -223.694 --------------- --------------- --------------- Total 37.590 -87.562 144.893 iso= 31.640 Orientation: X 0.9846287 0.1054733 0.1392180 Y -0.1508479 0.9153110 0.3734310 Z -0.0880407 -0.3886916 0.9171519 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.365 -5.190 7.240 -5.209 242.270 8.139 12.775 5.066 251.630 Paramagnetic contribution to the shielding tensor (ppm): -108.567 -8.682 4.233 -3.813 -103.415 -8.291 5.098 -9.050 -122.972 Total shielding tensor (ppm): 141.798 -13.872 11.472 -9.021 138.855 -0.152 17.873 -3.984 128.658 Diagonalized sT*s matrix: sDSO 237.501 250.916 255.848 iso= 248.088 sPSO -119.505 -117.213 -98.236 iso= -111.651 --------------- --------------- --------------- Total 117.996 133.703 157.612 iso= 136.437 Orientation: X -0.5854524 -0.2951801 0.7550591 Y -0.2503653 -0.8200034 -0.5146957 Z 0.7710789 -0.4903704 0.4061701 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.887 -5.809 10.383 -6.464 249.808 3.778 8.046 5.016 251.004 Paramagnetic contribution to the shielding tensor (ppm): -104.299 -5.818 -2.689 -3.456 -115.877 1.349 6.406 -0.030 -104.432 Total shielding tensor (ppm): 152.587 -11.627 7.694 -9.921 133.931 5.126 14.452 4.986 146.572 Diagonalized sT*s matrix: sDSO 240.599 253.016 264.084 iso= 252.566 sPSO -115.847 -106.995 -101.767 iso= -108.203 --------------- --------------- --------------- Total 124.752 146.021 162.318 iso= 144.364 Orientation: X 0.4646565 -0.2953928 0.8347679 Y 0.7779493 0.5864676 -0.2255008 Z -0.4229531 0.7541875 0.5023066 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.049 -3.949 7.580 -5.475 250.529 1.917 7.656 -1.522 248.564 Paramagnetic contribution to the shielding tensor (ppm): -98.859 6.921 5.582 -2.525 -115.787 -2.196 4.483 7.680 -110.894 Total shielding tensor (ppm): 151.190 2.972 13.161 -8.000 134.743 -0.279 12.139 6.158 137.669 Diagonalized sT*s matrix: sDSO 241.982 250.753 256.407 iso= 249.714 sPSO -114.036 -113.876 -97.628 iso= -108.513 --------------- --------------- --------------- Total 127.946 136.876 158.780 iso= 141.201 Orientation: X 0.4503507 0.2441609 0.8588188 Y 0.4850701 -0.8744563 -0.0057563 Z -0.7495940 -0.4191797 0.5122472 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.088 6.982 2.907 7.444 242.655 -4.521 7.908 2.047 249.745 Paramagnetic contribution to the shielding tensor (ppm): -106.151 -1.381 0.071 5.664 -101.705 2.024 -1.371 -6.872 -116.005 Total shielding tensor (ppm): 140.938 5.601 2.978 13.108 140.950 -2.497 6.537 -4.825 133.740 Diagonalized sT*s matrix: sDSO 238.111 248.852 252.525 iso= 246.496 sPSO -111.503 -110.168 -102.190 iso= -107.954 --------------- --------------- --------------- Total 126.608 138.684 150.335 iso= 138.542 Orientation: X -0.5451742 0.4163739 -0.7276111 Y 0.5302390 -0.5010047 -0.6839889 Z 0.6493317 0.7587009 -0.0523572 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.849 3.636 -6.740 8.566 256.986 3.432 -3.922 -1.283 243.559 Paramagnetic contribution to the shielding tensor (ppm): -232.112 15.987 25.288 19.698 -340.062 31.567 20.304 37.946 -98.501 Total shielding tensor (ppm): 35.737 19.622 18.548 28.264 -83.076 34.999 16.382 36.663 145.058 Diagonalized sT*s matrix: sDSO 270.809 254.028 243.558 iso= 256.132 sPSO -236.103 -345.306 -89.266 iso= -223.558 --------------- --------------- --------------- Total 34.706 -91.278 154.292 iso= 32.573 Orientation: X 0.9547617 0.2410543 0.1741349 Y 0.2129414 -0.9629506 0.1654754 Z -0.2075719 0.1209090 0.9707188 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.581 0.294 -1.464 0.762 254.268 -3.581 -7.921 -5.350 229.577 Paramagnetic contribution to the shielding tensor (ppm): -189.113 0.722 12.835 -0.586 -295.293 35.217 19.522 37.030 -90.363 Total shielding tensor (ppm): 82.468 1.016 11.371 0.175 -41.025 31.636 11.601 31.680 139.214 Diagonalized sT*s matrix: sDSO 255.045 271.837 228.544 iso= 251.809 sPSO -301.463 -191.408 -81.898 iso= -191.590 --------------- --------------- --------------- Total -46.418 80.429 146.646 iso= 60.219 Orientation: X 0.0019418 0.9844852 0.1754568 Y -0.9858660 -0.0275088 0.1652621 Z 0.1675247 -0.1732978 0.9705171 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.923 6.929 0.170 5.197 34.093 -3.475 -3.423 -6.561 20.687 Paramagnetic contribution to the shielding tensor (ppm): -3.232 -5.275 -0.886 -5.919 -10.671 4.394 3.491 7.114 4.389 Total shielding tensor (ppm): 29.690 1.654 -0.717 -0.722 23.421 0.919 0.068 0.553 25.077 Diagonalized sT*s matrix: sDSO 34.370 19.109 34.224 iso= 29.234 sPSO -11.271 6.244 -4.487 iso= -3.171 --------------- --------------- --------------- Total 23.099 25.352 29.737 iso= 26.063 Orientation: X -0.1069062 0.0302905 -0.9938076 Y 0.9284852 0.3605746 -0.0888892 Z -0.3556492 0.9322384 0.0666720 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.337 -6.447 4.455 -9.505 28.786 -11.435 0.106 -6.622 13.680 Paramagnetic contribution to the shielding tensor (ppm): -5.561 4.923 -4.256 9.743 -4.955 11.756 -0.519 7.103 11.124 Total shielding tensor (ppm): 29.776 -1.524 0.198 0.238 23.831 0.320 -0.412 0.481 24.805 Diagonalized sT*s matrix: sDSO 30.907 9.864 37.032 iso= 25.935 sPSO -7.271 15.064 -7.185 iso= 0.203 --------------- --------------- --------------- Total 23.636 24.928 29.848 iso= 26.137 Orientation: X 0.1107487 0.0618100 -0.9919245 Y 0.9424795 0.3101903 0.1245571 Z -0.3153842 0.9486630 0.0239015 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.474 2.076 -2.834 1.335 34.368 -10.435 -1.014 -5.142 31.067 Paramagnetic contribution to the shielding tensor (ppm): -2.768 -3.451 3.401 -3.186 -11.191 10.162 2.259 4.532 -6.386 Total shielding tensor (ppm): 27.707 -1.375 0.567 -1.852 23.177 -0.273 1.244 -0.611 24.681 Diagonalized sT*s matrix: sDSO 33.676 32.047 30.187 iso= 31.970 sPSO -11.027 -7.616 -1.702 iso= -6.782 --------------- --------------- --------------- Total 22.650 24.431 28.484 iso= 25.188 Orientation: X 0.2862688 -0.2596095 0.9223086 Y 0.9547750 -0.0034242 -0.2973096 Z 0.0803426 0.9657076 0.2468884 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.023 4.046 -1.046 6.246 36.558 3.989 1.088 1.396 34.264 Paramagnetic contribution to the shielding tensor (ppm): 1.118 -2.978 2.622 -3.653 -6.226 -4.923 -0.173 -1.544 -8.205 Total shielding tensor (ppm): 31.141 1.068 1.575 2.593 30.332 -0.933 0.915 -0.149 26.059 Diagonalized sT*s matrix: sDSO 34.512 28.819 37.514 iso= 33.615 sPSO -8.947 0.473 -4.840 iso= -4.438 --------------- --------------- --------------- Total 25.565 29.293 32.674 iso= 29.177 Orientation: X -0.2808125 -0.5272856 -0.8019440 Y 0.2239208 0.7765117 -0.5889729 Z 0.9332758 -0.3449629 -0.0999840 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.952 -1.915 -5.433 0.030 25.558 9.758 0.266 5.219 43.290 Paramagnetic contribution to the shielding tensor (ppm): 1.757 0.706 5.355 -2.179 0.834 -7.834 -0.748 -3.381 -11.260 Total shielding tensor (ppm): 28.709 -1.209 -0.078 -2.149 26.391 1.924 -0.482 1.837 32.030 Diagonalized sT*s matrix: sDSO 23.466 26.007 46.326 iso= 31.933 sPSO 1.687 3.217 -13.574 iso= -2.890 --------------- --------------- --------------- Total 25.153 29.224 32.753 iso= 29.043 Orientation: X 0.3942339 0.8958218 -0.2051412 Y 0.8911023 -0.3180251 0.3237232 Z -0.2247582 0.3104245 0.9236452 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.039 -2.953 -3.895 -4.898 30.827 5.583 -6.247 7.178 42.888 Paramagnetic contribution to the shielding tensor (ppm): -2.030 1.265 2.710 3.277 -3.644 -3.277 5.802 -5.608 -10.725 Total shielding tensor (ppm): 31.009 -1.688 -1.185 -1.621 27.183 2.306 -0.445 1.570 32.162 Diagonalized sT*s matrix: sDSO 27.476 31.314 47.963 iso= 35.585 sPSO -1.326 -0.676 -14.397 iso= -5.466 --------------- --------------- --------------- Total 26.151 30.638 33.566 iso= 30.118 Orientation: X 0.2708065 -0.8316087 -0.4848617 Y 0.9275514 0.0906821 0.3625261 Z -0.2575116 -0.5479086 0.7959171 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.856 3.513 -0.528 2.472 39.882 -2.212 -1.553 -0.835 35.917 Paramagnetic contribution to the shielding tensor (ppm): -3.378 -1.992 2.173 -0.527 -8.335 0.056 4.284 -1.089 -9.771 Total shielding tensor (ppm): 30.478 1.521 1.646 1.945 31.547 -2.156 2.730 -1.924 26.146 Diagonalized sT*s matrix: sDSO 35.080 33.469 41.107 iso= 36.552 sPSO -10.758 -2.473 -8.254 iso= -7.162 --------------- --------------- --------------- Total 24.322 30.995 32.853 iso= 29.390 Orientation: X -0.3885042 -0.7448133 -0.5425104 Y 0.3395750 0.4315935 -0.8357128 Z 0.8565940 -0.5089009 0.0852441 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.522 3.394 -3.697 4.024 40.742 -2.833 -1.385 -1.294 33.020 Paramagnetic contribution to the shielding tensor (ppm): 1.018 -1.380 5.267 -1.950 -8.027 1.042 3.676 -0.233 -6.649 Total shielding tensor (ppm): 29.540 2.015 1.570 2.075 32.715 -1.791 2.291 -1.527 26.372 Diagonalized sT*s matrix: sDSO 32.686 27.560 42.038 iso= 34.095 sPSO -7.954 2.553 -8.256 iso= -4.553 --------------- --------------- --------------- Total 24.732 30.113 33.782 iso= 29.542 Orientation: X -0.4552439 -0.7983448 -0.3942062 Y 0.2942889 0.2829440 -0.9128728 Z 0.8403255 -0.5315903 0.1061355 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.512 -1.551 -5.488 -2.308 30.589 5.621 -7.772 2.369 40.850 Paramagnetic contribution to the shielding tensor (ppm): 0.434 -0.499 4.947 0.465 -2.950 -2.934 6.912 0.058 -9.803 Total shielding tensor (ppm): 30.946 -2.050 -0.541 -1.843 27.639 2.688 -0.861 2.427 31.047 Diagonalized sT*s matrix: sDSO 29.928 28.173 43.850 iso= 33.984 sPSO -4.065 2.131 -10.385 iso= -4.106 --------------- --------------- --------------- Total 25.864 30.304 33.465 iso= 29.878 Orientation: X 0.2836070 0.7775293 -0.5612622 Y 0.8755937 0.0286978 0.4821951 Z -0.3910278 0.6281915 0.6726609 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.888 -1.339 -6.004 0.168 23.638 -0.315 -0.397 5.353 43.090 Paramagnetic contribution to the shielding tensor (ppm): 1.348 2.047 5.561 0.685 2.252 0.027 -1.307 -5.362 -10.281 Total shielding tensor (ppm): 28.236 0.708 -0.443 0.853 25.890 -0.288 -1.703 -0.009 32.809 Diagonalized sT*s matrix: sDSO 24.069 26.139 43.408 iso= 31.205 sPSO 1.581 2.084 -10.346 iso= -2.227 --------------- --------------- --------------- Total 25.650 28.223 33.061 iso= 28.978 Orientation: X 0.2957482 0.9262155 -0.2337904 Y -0.9547930 0.2943128 -0.0418373 Z 0.0300571 0.2355948 0.9713865 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.068 -6.152 0.163 -6.788 32.175 -5.932 4.182 -2.738 33.014 Paramagnetic contribution to the shielding tensor (ppm): 0.525 4.995 2.387 4.454 -2.831 4.276 -1.108 0.206 -6.313 Total shielding tensor (ppm): 30.593 -1.157 2.550 -2.334 29.344 -1.655 3.074 -2.531 26.701 Diagonalized sT*s matrix: sDSO 30.345 25.400 39.513 iso= 31.752 sPSO -5.424 2.717 -5.911 iso= -2.873 --------------- --------------- --------------- Total 24.920 28.116 33.601 iso= 28.879 Orientation: X -0.3534931 -0.5833344 0.7312753 Y 0.2714071 -0.8120772 -0.5165934 Z 0.8951987 0.0158611 0.4453848 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.309 -4.650 -0.801 -2.100 39.834 6.735 1.360 1.754 29.345 Paramagnetic contribution to the shielding tensor (ppm): -5.316 7.087 1.150 5.075 -16.390 -6.251 -0.692 -0.797 -6.031 Total shielding tensor (ppm): 27.993 2.437 0.349 2.975 23.444 0.484 0.667 0.958 23.314 Diagonalized sT*s matrix: sDSO 37.378 32.760 32.350 iso= 34.163 sPSO -15.354 -9.384 -2.999 iso= -9.246 --------------- --------------- --------------- Total 22.024 23.376 29.350 iso= 24.917 Orientation: X -0.3603052 -0.2508814 -0.8984646 Y 0.8667098 0.2661345 -0.4218845 Z -0.3449554 0.9307153 -0.1215517 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.689 -6.818 2.462 -6.834 33.521 -4.396 -1.570 -2.426 17.710 Paramagnetic contribution to the shielding tensor (ppm): -4.956 5.689 -2.465 8.226 -10.455 4.459 1.194 3.127 7.619 Total shielding tensor (ppm): 29.733 -1.129 -0.003 1.391 23.067 0.062 -0.376 0.701 25.329 Diagonalized sT*s matrix: sDSO 34.204 16.994 34.722 iso= 28.640 sPSO -11.200 8.391 -4.983 iso= -2.597 --------------- --------------- --------------- Total 23.004 25.385 29.739 iso= 26.043 Orientation: X 0.0002321 0.0400768 -0.9991966 Y 0.9854015 0.1701003 0.0070514 Z -0.1702462 0.9846115 0.0394523 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.431 7.222 -0.274 8.349 35.312 0.679 -4.580 -5.288 13.716 Paramagnetic contribution to the shielding tensor (ppm): -3.878 -5.143 -0.577 -8.061 -11.562 -0.453 4.093 5.141 11.223 Total shielding tensor (ppm): 29.553 2.079 -0.851 0.288 23.750 0.226 -0.487 -0.147 24.939 Diagonalized sT*s matrix: sDSO 32.010 13.457 36.993 iso= 27.487 sPSO -8.510 11.418 -7.125 iso= -1.406 --------------- --------------- --------------- Total 23.499 24.874 29.869 iso= 26.081 Orientation: X 0.2197922 0.1057141 -0.9698020 Y -0.9686100 0.1419874 -0.2040446 Z 0.1161293 0.9842074 0.1336034 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 61.496 128.801 1 C 31.640 169.879 2 C 136.437 31.762 3 C 144.364 26.931 4 C 141.201 26.368 5 C 138.542 17.688 6 C 32.573 182.578 7 C 60.219 129.641 8 H 26.063 5.511 9 H 26.137 5.565 10 H 25.188 4.944 11 H 29.177 5.246 12 H 29.043 5.564 13 H 30.118 5.172 14 H 29.390 5.194 15 H 29.542 6.360 16 H 29.878 5.381 17 H 28.978 6.125 18 H 28.879 7.083 19 H 24.917 6.650 20 H 26.043 5.544 21 H 26.081 5.682 NMR shielding tensor and spin rotation calculation done in 3.0 sec Maximum memory used throughout the entire PROP-calculation: 110.0 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 ... 167.568 sec (= 2.793 min) Startup calculation ... 4.816 sec (= 0.080 min) 2.9 % SCF iterations ... 79.575 sec (= 1.326 min) 47.5 % Property integrals ... 70.994 sec (= 1.183 min) 42.4 % SCF Response ... 7.837 sec (= 0.131 min) 4.7 % Property calculations ... 4.346 sec (= 0.072 min) 2.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 48 seconds 664 msec