***************** * 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 Jul 16 12:02:51 2026 * Host name: algochem-pc1 * Process ID: 26120 * Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid *********************************** *************************************** 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) --------------------------------- O 4.579374 0.385663 -0.048745 C 3.544755 -0.498489 0.016542 C 2.239493 0.193213 -0.040537 C 1.090098 -0.526312 0.010773 C -0.282443 -0.025993 -0.031257 C -0.601400 1.349489 -0.133565 C -1.939905 1.755993 -0.168112 C -2.983250 0.821444 -0.102963 C -2.682165 -0.551593 -0.001128 O -3.722041 -1.425720 0.059106 C -1.338534 -0.964391 0.034165 O 3.718244 -1.704662 0.110051 H 5.389833 -0.166187 -0.003387 H 2.256300 1.290166 -0.124288 H 1.214014 -1.620948 0.094671 H 0.200834 2.098839 -0.185567 H -2.182420 2.826602 -0.247704 H -4.037675 1.131754 -0.129482 H -3.364965 -2.330855 0.126202 H -1.098149 -2.038012 0.114320 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115 1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260 2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604 3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401 6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132 9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694 10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401 13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671 16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093 17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686 18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487 19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362506376731 0.00000000 0.00000000 C 2 1 0 1.478316122380 111.40648627 0.00000000 C 3 2 1 1.357003245298 119.88780528 179.95396692 C 4 3 2 1.461490478704 127.79623059 179.96862322 C 5 4 3 1.415680481972 123.11237907 359.84880773 C 6 5 4 1.399297906898 119.97059905 180.02158909 C 7 6 5 1.402210759703 121.12995993 0.00000000 C 8 7 6 1.409344935713 119.58473044 0.00000000 O 9 8 7 1.359804486778 117.78149935 180.02324558 C 9 8 7 1.406055492793 119.47120655 0.02316444 O 2 1 3 1.222168430345 122.43198805 179.99692690 H 1 2 3 0.981549571517 105.06651930 179.97137296 H 3 2 1 1.100273870206 117.12531607 359.95067339 H 4 3 2 1.104817641946 115.67179124 0.00000000 H 6 5 4 1.099003649339 120.09531939 0.00000000 H 7 6 5 1.100614393223 119.67920357 179.99882191 H 8 7 6 1.099457881906 121.62562736 180.00207329 H 10 9 8 0.975333025800 108.64130012 179.96117695 H 11 9 8 1.103119134043 119.72240170 179.96966938 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.574763907744 0.00000000 0.00000000 C 2 1 0 2.793612610659 111.40648627 0.00000000 C 3 2 1 2.564364496456 119.88780528 179.95396692 C 4 3 2 2.761816752084 127.79623059 179.96862322 C 5 4 3 2.675248404065 123.11237907 359.84880773 C 6 5 4 2.644289823807 119.97059905 180.02158909 C 7 6 5 2.649794317876 121.12995993 0.00000000 C 8 7 6 2.663275956726 119.58473044 0.00000000 O 9 8 7 2.569658075687 117.78149935 180.02324558 C 9 8 7 2.657059810475 119.47120655 0.02316444 O 2 1 3 2.309563622876 122.43198805 179.99692690 H 1 2 3 1.854859877035 105.06651930 179.97137296 H 3 2 1 2.079216287000 117.12531607 359.95067339 H 4 3 2 2.087802771203 115.67179124 0.00000000 H 6 5 4 2.076815917430 120.09531939 0.00000000 H 7 6 5 2.079859782244 119.67920357 179.99882191 H 8 7 6 2.077674292584 121.62562736 180.00207329 H 10 9 8 1.843112308132 108.64130012 179.96117695 H 11 9 8 2.084593056429 119.72240170 179.96966938 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 ************************************************************ * 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 ... 20 Number of basis functions ... 1128 Number of shells ... 328 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 ... 5035 # of shells in Aux-J ... 1139 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5035 # of shells in Aux-JK ... 1139 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5035 # of shells in Aux-C ... 1139 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 328 => 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 ... 53956 Shell pairs after pre-screening ... 37894 Total number of primitive shell pairs ... 136092 Primitive shell pairs kept ... 69073 la=0 lb=0: 3391 shell pairs la=1 lb=0: 8719 shell pairs la=1 lb=1: 5564 shell pairs la=2 lb=0: 4369 shell pairs la=2 lb=1: 5530 shell pairs la=2 lb=2: 1417 shell pairs la=3 lb=0: 2101 shell pairs la=3 lb=1: 2611 shell pairs la=3 lb=2: 1295 shell pairs la=3 lb=3: 315 shell pairs la=4 lb=0: 798 shell pairs la=4 lb=1: 998 shell pairs la=4 lb=2: 504 shell pairs la=4 lb=3: 231 shell pairs la=4 lb=4: 51 shell pairs Checking whether 4 symmetric matrices of dimension 1128 fit in memory :Max Core in MB = 4096.00 MB in use = 56.18 MB left = 4039.82 MB needed = 19.43 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.244e-06 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.131 sec Total time needed ... 0.284 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 ... 102800 Total number of batches ... 1616 Average number of points per batch ... 63 Average number of grid points per atom ... 5140 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 108.8 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 .... 5035 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1128 Nuclear Repulsion ENuc .... 614.9051772208 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 ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 85.998707479 EX = -72.797221143 EC = -2.868620063 EX+EC = -75.665841206 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.0 sec Maximum memory used throughout the entire GUESS-calculation: 101.1 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 -573.4976241276084465 0.00e+00 1.17e-03 4.37e-02 2.85e-01 0.700 7.2 Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization Will do a full diagonalization 2 -573.6464370578354419 -1.49e-01 8.66e-04 2.58e-02 8.47e-02 0.700 6.2 ***Turning on AO-DIIS*** 3 -573.6972077010854036 -5.08e-02 5.40e-04 1.63e-02 2.79e-02 0.700 5.8 4 -573.7282441656794845 -3.10e-02 1.18e-03 3.52e-02 1.48e-02 0.000 5.9 5 -573.7987944380184899 -7.06e-02 1.72e-04 4.23e-03 6.96e-03 0.000 6.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -573.7993239732819575 -5.30e-04 8.80e-05 2.19e-03 2.19e-03 4.3 *** Restarting incremental Fock matrix formation *** 7 -573.7993651639766313 -4.12e-05 7.88e-05 2.36e-03 5.31e-04 3.6 8 -573.7993187522132530 4.64e-05 2.14e-05 9.19e-04 1.35e-03 3.1 9 -573.7993775171668176 -5.88e-05 1.11e-05 2.59e-04 9.87e-05 3.1 10 -573.7993761512390165 1.37e-06 3.89e-06 1.02e-04 2.39e-04 3.9 11 -573.7993780392654344 -1.89e-06 3.24e-06 7.58e-05 4.26e-05 3.7 12 -573.7993779431795929 9.61e-08 1.36e-06 4.53e-05 6.55e-05 3.8 13 -573.7993780724872295 -1.29e-07 2.02e-06 5.46e-05 7.62e-06 3.4 14 -573.7993780081372961 6.43e-08 9.94e-07 2.06e-05 1.14e-05 3.7 15 -573.7993781153635382 -1.07e-07 1.70e-06 5.51e-05 4.17e-06 3.3 16 -573.7993781816873025 -6.63e-08 1.60e-06 4.39e-05 7.23e-06 3.5 17 -573.7993781198844090 6.18e-08 1.74e-06 3.43e-05 1.77e-06 3.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -573.79937806407736 Eh -15613.87487 eV Components: Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV Electronic Energy : -1188.70455528492448 Eh -32346.29540 eV One Electron Energy: -1999.28230396969889 Eh -54403.23730 eV Two Electron Energy: 810.57774868477452 Eh 22056.94189 eV Virial components: Potential Energy : -1145.01898526075638 Eh -31157.55061 eV Kinetic Energy : 571.21960719667914 Eh 15543.67574 eV Virial Ratio : 2.00451625055390 DFT components: N(Alpha) : 43.000059925759 electrons N(Beta) : 43.000059925759 electrons N(Total) : 86.000119851519 electrons E(X) : -74.784203152725 Eh E(C) : -2.885372263378 Eh E(XC) : -77.669575416103 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1803e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4337e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7408e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7705e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.0088e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.932355 -515.1756 1 2.0000 -18.930840 -515.1343 2 2.0000 -18.867715 -513.4166 3 2.0000 -10.113347 -275.1982 4 2.0000 -10.068222 -273.9703 5 2.0000 -10.022875 -272.7363 6 2.0000 -10.022618 -272.7293 7 2.0000 -10.012847 -272.4634 8 2.0000 -10.011910 -272.4379 9 2.0000 -10.010669 -272.4041 10 2.0000 -10.007934 -272.3297 11 2.0000 -10.005848 -272.2730 12 2.0000 -1.031182 -28.0599 13 2.0000 -1.012231 -27.5442 14 2.0000 -0.942268 -25.6404 15 2.0000 -0.809645 -22.0316 16 2.0000 -0.753342 -20.4995 17 2.0000 -0.704473 -19.1697 18 2.0000 -0.694658 -18.9026 19 2.0000 -0.624902 -17.0044 20 2.0000 -0.587849 -15.9962 21 2.0000 -0.564375 -15.3574 22 2.0000 -0.526813 -14.3353 23 2.0000 -0.486841 -13.2476 24 2.0000 -0.480344 -13.0708 25 2.0000 -0.458863 -12.4863 26 2.0000 -0.438231 -11.9249 27 2.0000 -0.427100 -11.6220 28 2.0000 -0.407971 -11.1015 29 2.0000 -0.402875 -10.9628 30 2.0000 -0.394213 -10.7271 31 2.0000 -0.386032 -10.5045 32 2.0000 -0.372625 -10.1396 33 2.0000 -0.360737 -9.8162 34 2.0000 -0.347451 -9.4546 35 2.0000 -0.331303 -9.0152 36 2.0000 -0.330545 -8.9946 37 2.0000 -0.317892 -8.6503 38 2.0000 -0.287765 -7.8305 39 2.0000 -0.275415 -7.4944 40 2.0000 -0.239424 -6.5151 41 2.0000 -0.231039 -6.2869 42 2.0000 -0.211919 -5.7666 43 0.0000 -0.104791 -2.8515 44 0.0000 -0.046721 -1.2713 45 0.0000 -0.021931 -0.5968 46 0.0000 -0.020931 -0.5696 47 0.0000 -0.005586 -0.1520 48 0.0000 0.001691 0.0460 49 0.0000 0.017518 0.4767 50 0.0000 0.021414 0.5827 51 0.0000 0.036253 0.9865 52 0.0000 0.037282 1.0145 53 0.0000 0.046849 1.2748 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.358139 1 C : 0.494643 2 C : -0.281863 3 C : 0.029062 4 C : 0.022006 5 C : -0.124225 6 C : -0.104259 7 C : -0.203345 8 C : 0.212377 9 O : -0.332350 10 C : -0.102866 11 O : -0.449148 12 H : 0.286590 13 H : 0.098352 14 H : 0.105892 15 H : 0.117784 16 H : 0.099346 17 H : 0.140788 18 H : 0.265402 19 H : 0.083952 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.745406 s : 3.745406 pz : 1.741090 p : 4.577033 px : 1.242927 py : 1.593016 dz2 : 0.004762 d : 0.032585 dxz : 0.003646 dyz : 0.005681 dx2y2 : 0.004368 dxy : 0.014128 f0 : 0.000396 f : 0.002847 f+1 : 0.000502 f-1 : 0.000330 f+2 : 0.000052 f-2 : 0.000320 f+3 : 0.000424 f-3 : 0.000822 g0 : 0.000020 g : 0.000268 g+1 : 0.000012 g-1 : 0.000018 g+2 : 0.000005 g-2 : 0.000046 g+3 : 0.000006 g-3 : 0.000021 g+4 : 0.000079 g-4 : 0.000063 1 C s : 3.046183 s : 3.046183 pz : 0.771017 p : 2.198770 px : 0.760133 py : 0.667620 dz2 : 0.015100 d : 0.242379 dxz : 0.029840 dyz : 0.056188 dx2y2 : 0.063873 dxy : 0.077377 f0 : 0.002085 f : 0.016514 f+1 : 0.000671 f-1 : 0.000830 f+2 : 0.001872 f-2 : 0.002487 f+3 : 0.006179 f-3 : 0.002389 g0 : 0.000046 g : 0.001511 g+1 : 0.000079 g-1 : 0.000194 g+2 : 0.000090 g-2 : 0.000091 g+3 : 0.000042 g-3 : 0.000188 g+4 : 0.000391 g-4 : 0.000390 2 C s : 3.302581 s : 3.302581 pz : 1.003928 p : 2.896826 px : 0.900490 py : 0.992409 dz2 : 0.005923 d : 0.074003 dxz : 0.017367 dyz : 0.008231 dx2y2 : 0.025482 dxy : 0.017001 f0 : 0.001184 f : 0.007877 f+1 : 0.000864 f-1 : 0.000940 f+2 : 0.000466 f-2 : 0.000682 f+3 : 0.002086 f-3 : 0.001656 g0 : 0.000020 g : 0.000575 g+1 : 0.000039 g-1 : 0.000027 g+2 : 0.000035 g-2 : 0.000044 g+3 : 0.000003 g-3 : 0.000095 g+4 : 0.000165 g-4 : 0.000146 3 C s : 3.247102 s : 3.247102 pz : 0.866257 p : 2.643060 px : 0.791354 py : 0.985448 dz2 : 0.004321 d : 0.072084 dxz : 0.027499 dyz : 0.005550 dx2y2 : 0.018073 dxy : 0.016641 f0 : 0.001038 f : 0.008120 f+1 : 0.000673 f-1 : 0.000756 f+2 : 0.000575 f-2 : 0.000832 f+3 : 0.002497 f-3 : 0.001749 g0 : 0.000021 g : 0.000571 g+1 : 0.000058 g-1 : 0.000023 g+2 : 0.000032 g-2 : 0.000041 g+3 : 0.000009 g-3 : 0.000084 g+4 : 0.000157 g-4 : 0.000146 4 C s : 3.327882 s : 3.327882 pz : 0.937005 p : 2.536947 px : 0.790250 py : 0.809691 dz2 : 0.003340 d : 0.101235 dxz : 0.024135 dyz : 0.027850 dx2y2 : 0.028895 dxy : 0.017013 f0 : 0.001659 f : 0.011245 f+1 : 0.000783 f-1 : 0.000828 f+2 : 0.000892 f-2 : 0.000994 f+3 : 0.003326 f-3 : 0.002764 g0 : 0.000027 g : 0.000685 g+1 : 0.000043 g-1 : 0.000049 g+2 : 0.000039 g-2 : 0.000042 g+3 : 0.000043 g-3 : 0.000086 g+4 : 0.000174 g-4 : 0.000182 5 C s : 3.230721 s : 3.230721 pz : 0.967857 p : 2.810434 px : 0.922900 py : 0.919677 dz2 : 0.006248 d : 0.073694 dxz : 0.015493 dyz : 0.015751 dx2y2 : 0.009720 dxy : 0.026481 f0 : 0.001203 f : 0.008802 f+1 : 0.000822 f-1 : 0.000967 f+2 : 0.001102 f-2 : 0.000389 f+3 : 0.002272 f-3 : 0.002046 g0 : 0.000021 g : 0.000574 g+1 : 0.000037 g-1 : 0.000033 g+2 : 0.000044 g-2 : 0.000033 g+3 : 0.000040 g-3 : 0.000058 g+4 : 0.000168 g-4 : 0.000140 6 C s : 3.190804 s : 3.190804 pz : 0.934566 p : 2.826745 px : 0.874473 py : 1.017706 dz2 : 0.005000 d : 0.077208 dxz : 0.024983 dyz : 0.007962 dx2y2 : 0.024740 dxy : 0.014523 f0 : 0.001191 f : 0.008902 f+1 : 0.000828 f-1 : 0.000955 f+2 : 0.000534 f-2 : 0.001068 f+3 : 0.002276 f-3 : 0.002051 g0 : 0.000021 g : 0.000600 g+1 : 0.000052 g-1 : 0.000028 g+2 : 0.000035 g-2 : 0.000043 g+3 : 0.000037 g-3 : 0.000062 g+4 : 0.000156 g-4 : 0.000166 7 C s : 3.227503 s : 3.227503 pz : 0.978066 p : 2.890063 px : 1.021805 py : 0.890192 dz2 : 0.005577 d : 0.076511 dxz : 0.009155 dyz : 0.021222 dx2y2 : 0.029199 dxy : 0.011359 f0 : 0.001228 f : 0.008679 f+1 : 0.001051 f-1 : 0.000947 f+2 : 0.000638 f-2 : 0.000878 f+3 : 0.002066 f-3 : 0.001871 g0 : 0.000021 g : 0.000589 g+1 : 0.000029 g-1 : 0.000041 g+2 : 0.000042 g-2 : 0.000039 g+3 : 0.000037 g-3 : 0.000062 g+4 : 0.000151 g-4 : 0.000165 8 C s : 3.191081 s : 3.191081 pz : 0.931221 p : 2.425334 px : 0.747934 py : 0.746179 dz2 : 0.008050 d : 0.155736 dxz : 0.037766 dyz : 0.033882 dx2y2 : 0.032016 dxy : 0.044022 f0 : 0.002123 f : 0.014471 f+1 : 0.000917 f-1 : 0.000957 f+2 : 0.001009 f-2 : 0.002394 f+3 : 0.003554 f-3 : 0.003516 g0 : 0.000034 g : 0.001001 g+1 : 0.000106 g-1 : 0.000087 g+2 : 0.000064 g-2 : 0.000056 g+3 : 0.000055 g-3 : 0.000102 g+4 : 0.000246 g-4 : 0.000251 9 O s : 3.714845 s : 3.714845 pz : 1.777706 p : 4.578074 px : 1.551527 py : 1.248841 dz2 : 0.004272 d : 0.036091 dxz : 0.007444 dyz : 0.004022 dx2y2 : 0.009845 dxy : 0.010508 f0 : 0.000424 f : 0.003063 f+1 : 0.000394 f-1 : 0.000537 f+2 : 0.000046 f-2 : 0.000345 f+3 : 0.000678 f-3 : 0.000638 g0 : 0.000020 g : 0.000278 g+1 : 0.000022 g-1 : 0.000010 g+2 : 0.000012 g-2 : 0.000042 g+3 : 0.000010 g-3 : 0.000018 g+4 : 0.000069 g-4 : 0.000075 10 C s : 3.249578 s : 3.249578 pz : 0.998811 p : 2.774846 px : 0.838594 py : 0.937441 dz2 : 0.006630 d : 0.069106 dxz : 0.023311 dyz : 0.006687 dx2y2 : 0.022890 dxy : 0.009587 f0 : 0.001326 f : 0.008770 f+1 : 0.000872 f-1 : 0.000992 f+2 : 0.000571 f-2 : 0.001014 f+3 : 0.002219 f-3 : 0.001777 g0 : 0.000021 g : 0.000567 g+1 : 0.000048 g-1 : 0.000025 g+2 : 0.000034 g-2 : 0.000039 g+3 : 0.000034 g-3 : 0.000063 g+4 : 0.000150 g-4 : 0.000152 11 O s : 3.755736 s : 3.755736 pz : 1.432213 p : 4.643755 px : 1.792274 py : 1.419268 dz2 : 0.005190 d : 0.044988 dxz : 0.000854 dyz : 0.014288 dx2y2 : 0.014452 dxy : 0.010204 f0 : 0.000410 f : 0.004294 f+1 : 0.000068 f-1 : 0.000754 f+2 : 0.000724 f-2 : 0.000098 f+3 : 0.000940 f-3 : 0.001301 g0 : 0.000027 g : 0.000374 g+1 : 0.000002 g-1 : 0.000062 g+2 : 0.000054 g-2 : 0.000013 g+3 : 0.000011 g-3 : 0.000043 g+4 : 0.000091 g-4 : 0.000071 12 H s : 0.626760 s : 0.626760 pz : 0.032512 p : 0.077483 px : 0.015666 py : 0.029304 dz2 : 0.000446 d : 0.008849 dxz : 0.002697 dyz : 0.001353 dx2y2 : 0.002063 dxy : 0.002291 f0 : 0.000027 f : 0.000318 f+1 : 0.000053 f-1 : 0.000024 f+2 : 0.000009 f-2 : 0.000035 f+3 : 0.000057 f-3 : 0.000114 13 H s : 0.846666 s : 0.846666 pz : 0.016776 p : 0.049426 px : 0.012297 py : 0.020353 dz2 : 0.000696 d : 0.005472 dxz : 0.000057 dyz : 0.001412 dx2y2 : 0.001742 dxy : 0.001565 f0 : 0.000002 f : 0.000084 f+1 : -0.000000 f-1 : 0.000033 f+2 : 0.000002 f-2 : -0.000000 f+3 : -0.000006 f-3 : 0.000053 14 H s : 0.837006 s : 0.837006 pz : 0.013711 p : 0.051260 px : 0.015218 py : 0.022331 dz2 : 0.000665 d : 0.005755 dxz : 0.000120 dyz : 0.001277 dx2y2 : 0.001897 dxy : 0.001797 f0 : 0.000001 f : 0.000086 f+1 : 0.000000 f-1 : 0.000032 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000004 f-3 : 0.000046 15 H s : 0.828078 s : 0.828078 pz : 0.017815 p : 0.048908 px : 0.017638 py : 0.013455 dz2 : 0.000689 d : 0.005147 dxz : 0.000712 dyz : 0.000605 dx2y2 : 0.001521 dxy : 0.001620 f0 : 0.000001 f : 0.000083 f+1 : 0.000018 f-1 : 0.000016 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000018 f-3 : 0.000030 16 H s : 0.848646 s : 0.848646 pz : 0.016966 p : 0.046921 px : 0.010703 py : 0.019252 dz2 : 0.000650 d : 0.005006 dxz : 0.000116 dyz : 0.001194 dx2y2 : 0.001504 dxy : 0.001541 f0 : 0.000001 f : 0.000081 f+1 : 0.000001 f-1 : 0.000031 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000016 f-3 : 0.000031 17 H s : 0.808964 s : 0.808964 pz : 0.016250 p : 0.045092 px : 0.019048 py : 0.009794 dz2 : 0.000686 d : 0.005075 dxz : 0.001170 dyz : 0.000106 dx2y2 : 0.001492 dxy : 0.001622 f0 : 0.000001 f : 0.000082 f+1 : 0.000032 f-1 : 0.000002 f+2 : -0.000001 f-2 : -0.000000 f+3 : 0.000020 f-3 : 0.000028 18 H s : 0.633897 s : 0.633897 pz : 0.038358 p : 0.090630 px : 0.029523 py : 0.022749 dz2 : 0.000571 d : 0.009736 dxz : 0.000607 dyz : 0.003870 dx2y2 : 0.001451 dxy : 0.003237 f0 : 0.000033 f : 0.000335 f+1 : 0.000011 f-1 : 0.000072 f+2 : 0.000030 f-2 : 0.000020 f+3 : 0.000097 f-3 : 0.000073 19 H s : 0.861301 s : 0.861301 pz : 0.018696 p : 0.049310 px : 0.011172 py : 0.019442 dz2 : 0.000693 d : 0.005351 dxz : 0.000126 dyz : 0.001236 dx2y2 : 0.001635 dxy : 0.001661 f0 : 0.000002 f : 0.000085 f+1 : 0.000002 f-1 : 0.000031 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000019 f-3 : 0.000030 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.583774 1 C : -0.620289 2 C : 0.092072 3 C : 0.115554 4 C : -0.097891 5 C : 0.097474 6 C : 0.084191 7 C : 0.107252 8 C : -0.255950 9 O : 0.593558 10 C : 0.112401 11 O : 0.241502 12 H : -0.318754 13 H : -0.076739 14 H : -0.055604 15 H : -0.072450 16 H : -0.068411 17 H : -0.066878 18 H : -0.325787 19 H : -0.069026 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.028221 s : 3.028221 pz : 1.469972 p : 4.188023 px : 1.239339 py : 1.478711 dz2 : 0.023533 d : 0.178831 dxz : 0.019009 dyz : 0.015181 dx2y2 : 0.055189 dxy : 0.065918 f0 : 0.001508 f : 0.019854 f+1 : 0.001966 f-1 : 0.001161 f+2 : 0.000157 f-2 : 0.002541 f+3 : 0.006196 f-3 : 0.006326 g0 : 0.000085 g : 0.001296 g+1 : 0.000132 g-1 : 0.000094 g+2 : 0.000105 g-2 : 0.000230 g+3 : 0.000064 g-3 : 0.000122 g+4 : 0.000118 g-4 : 0.000347 1 C s : 2.567627 s : 2.567627 pz : 0.699381 p : 2.615133 px : 0.897105 py : 1.018647 dz2 : 0.100818 d : 1.221973 dxz : 0.123429 dyz : 0.219503 dx2y2 : 0.336814 dxy : 0.441410 f0 : 0.010138 f : 0.200164 f+1 : 0.008475 f-1 : 0.017011 f+2 : 0.022704 f-2 : 0.023532 f+3 : 0.075403 f-3 : 0.042902 g0 : 0.000733 g : 0.015391 g+1 : 0.000841 g-1 : 0.002786 g+2 : 0.001518 g-2 : 0.001978 g+3 : 0.000354 g-3 : 0.000962 g+4 : 0.003116 g-4 : 0.003103 2 C s : 2.561510 s : 2.561510 pz : 0.806126 p : 2.790765 px : 0.993092 py : 0.991546 dz2 : 0.047170 d : 0.500570 dxz : 0.068501 dyz : 0.024030 dx2y2 : 0.204194 dxy : 0.156675 f0 : 0.002938 f : 0.052188 f+1 : 0.004971 f-1 : 0.004225 f+2 : 0.002855 f-2 : 0.006208 f+3 : 0.018485 f-3 : 0.012506 g0 : 0.000139 g : 0.002896 g+1 : 0.000313 g-1 : 0.000205 g+2 : 0.000444 g-2 : 0.000389 g+3 : 0.000026 g-3 : 0.000179 g+4 : 0.000730 g-4 : 0.000471 3 C s : 2.553199 s : 2.553199 pz : 0.721549 p : 2.719021 px : 1.009361 py : 0.988111 dz2 : 0.045790 d : 0.554073 dxz : 0.115044 dyz : 0.020977 dx2y2 : 0.217624 dxy : 0.154639 f0 : 0.002719 f : 0.055168 f+1 : 0.005166 f-1 : 0.003716 f+2 : 0.003732 f-2 : 0.007669 f+3 : 0.019120 f-3 : 0.013045 g0 : 0.000129 g : 0.002984 g+1 : 0.000499 g-1 : 0.000189 g+2 : 0.000457 g-2 : 0.000357 g+3 : 0.000043 g-3 : 0.000139 g+4 : 0.000712 g-4 : 0.000460 4 C s : 2.545694 s : 2.545694 pz : 0.786263 p : 2.765712 px : 0.973962 py : 1.005487 dz2 : 0.057435 d : 0.710296 dxz : 0.090973 dyz : 0.111203 dx2y2 : 0.220940 dxy : 0.229745 f0 : 0.004423 f : 0.072777 f+1 : 0.004944 f-1 : 0.004829 f+2 : 0.007624 f-2 : 0.009272 f+3 : 0.023895 f-3 : 0.017790 g0 : 0.000130 g : 0.003412 g+1 : 0.000357 g-1 : 0.000436 g+2 : 0.000389 g-2 : 0.000418 g+3 : 0.000106 g-3 : 0.000178 g+4 : 0.000688 g-4 : 0.000710 5 C s : 2.545613 s : 2.545613 pz : 0.788977 p : 2.761655 px : 0.993441 py : 0.979237 dz2 : 0.046544 d : 0.536277 dxz : 0.058578 dyz : 0.062504 dx2y2 : 0.152871 dxy : 0.215780 f0 : 0.002778 f : 0.056093 f+1 : 0.004540 f-1 : 0.004628 f+2 : 0.009125 f-2 : 0.002848 f+3 : 0.017256 f-3 : 0.014918 g0 : 0.000135 g : 0.002888 g+1 : 0.000313 g-1 : 0.000288 g+2 : 0.000395 g-2 : 0.000450 g+3 : 0.000080 g-3 : 0.000092 g+4 : 0.000756 g-4 : 0.000379 6 C s : 2.552994 s : 2.552994 pz : 0.768375 p : 2.749931 px : 1.003737 py : 0.977819 dz2 : 0.044009 d : 0.553416 dxz : 0.108893 dyz : 0.027821 dx2y2 : 0.207842 dxy : 0.164851 f0 : 0.002649 f : 0.056540 f+1 : 0.004600 f-1 : 0.004287 f+2 : 0.004185 f-2 : 0.008887 f+3 : 0.017120 f-3 : 0.014812 g0 : 0.000126 g : 0.002928 g+1 : 0.000471 g-1 : 0.000214 g+2 : 0.000427 g-2 : 0.000405 g+3 : 0.000059 g-3 : 0.000095 g+4 : 0.000524 g-4 : 0.000606 7 C s : 2.551756 s : 2.551756 pz : 0.792429 p : 2.763102 px : 0.986916 py : 0.983757 dz2 : 0.047231 d : 0.519644 dxz : 0.031487 dyz : 0.087546 dx2y2 : 0.194882 dxy : 0.158499 f0 : 0.002865 f : 0.055319 f+1 : 0.004582 f-1 : 0.004729 f+2 : 0.005116 f-2 : 0.007116 f+3 : 0.016688 f-3 : 0.014223 g0 : 0.000141 g : 0.002927 g+1 : 0.000227 g-1 : 0.000380 g+2 : 0.000463 g-2 : 0.000370 g+3 : 0.000064 g-3 : 0.000135 g+4 : 0.000431 g-4 : 0.000715 8 C s : 2.544589 s : 2.544589 pz : 0.784496 p : 2.665837 px : 0.942943 py : 0.938397 dz2 : 0.074628 d : 0.910417 dxz : 0.149299 dyz : 0.130786 dx2y2 : 0.274176 dxy : 0.281527 f0 : 0.007592 f : 0.127230 f+1 : 0.009510 f-1 : 0.007562 f+2 : 0.009760 f-2 : 0.023051 f+3 : 0.034878 f-3 : 0.034877 g0 : 0.000360 g : 0.007878 g+1 : 0.001137 g-1 : 0.000860 g+2 : 0.000671 g-2 : 0.001064 g+3 : 0.000194 g-3 : 0.000502 g+4 : 0.001521 g-4 : 0.001568 9 O s : 3.010550 s : 3.010550 pz : 1.505033 p : 4.182084 px : 1.431930 py : 1.245121 dz2 : 0.020661 d : 0.192091 dxz : 0.026370 dyz : 0.019104 dx2y2 : 0.070318 dxy : 0.055637 f0 : 0.002082 f : 0.020326 f+1 : 0.001021 f-1 : 0.002012 f+2 : 0.000417 f-2 : 0.002691 f+3 : 0.007560 f-3 : 0.004544 g0 : 0.000077 g : 0.001392 g+1 : 0.000136 g-1 : 0.000137 g+2 : 0.000157 g-2 : 0.000190 g+3 : 0.000109 g-3 : 0.000138 g+4 : 0.000080 g-4 : 0.000367 10 C s : 2.544616 s : 2.544616 pz : 0.807910 p : 2.761668 px : 0.986428 py : 0.967331 dz2 : 0.049092 d : 0.522468 dxz : 0.096458 dyz : 0.025619 dx2y2 : 0.197482 dxy : 0.153817 f0 : 0.002979 f : 0.055914 f+1 : 0.005078 f-1 : 0.004373 f+2 : 0.004217 f-2 : 0.008165 f+3 : 0.016469 f-3 : 0.014633 g0 : 0.000132 g : 0.002933 g+1 : 0.000431 g-1 : 0.000200 g+2 : 0.000456 g-2 : 0.000376 g+3 : 0.000082 g-3 : 0.000106 g+4 : 0.000528 g-4 : 0.000623 11 O s : 3.243026 s : 3.243026 pz : 1.307278 p : 4.348761 px : 1.551577 py : 1.489907 dz2 : 0.017036 d : 0.146160 dxz : 0.001428 dyz : 0.031266 dx2y2 : 0.046155 dxy : 0.050275 f0 : 0.001469 f : 0.018702 f+1 : 0.000427 f-1 : 0.002725 f+2 : 0.002480 f-2 : 0.000353 f+3 : 0.006272 f-3 : 0.004975 g0 : 0.000101 g : 0.001848 g+1 : 0.000008 g-1 : 0.000225 g+2 : 0.000211 g-2 : 0.000084 g+3 : 0.000053 g-3 : 0.000168 g+4 : 0.000469 g-4 : 0.000529 12 H s : 0.654499 s : 0.654499 pz : 0.122182 p : 0.465506 px : 0.173509 py : 0.169815 dz2 : 0.016734 d : 0.188254 dxz : 0.042834 dyz : 0.019792 dx2y2 : 0.053399 dxy : 0.055495 f0 : 0.001381 f : 0.010495 f+1 : 0.000952 f-1 : 0.000556 f+2 : 0.000367 f-2 : 0.001997 f+3 : 0.003099 f-3 : 0.002143 13 H s : 0.769762 s : 0.769762 pz : 0.064380 p : 0.240864 px : 0.054744 py : 0.121740 dz2 : 0.005830 d : 0.064394 dxz : 0.000201 dyz : 0.019880 dx2y2 : 0.017273 dxy : 0.021210 f0 : 0.000201 f : 0.001719 f+1 : 0.000033 f-1 : 0.000214 f+2 : 0.000354 f-2 : 0.000014 f+3 : 0.000550 f-3 : 0.000353 14 H s : 0.751653 s : 0.751653 pz : 0.053099 p : 0.237909 px : 0.059541 py : 0.125268 dz2 : 0.005928 d : 0.064359 dxz : 0.000408 dyz : 0.017428 dx2y2 : 0.018289 dxy : 0.022305 f0 : 0.000171 f : 0.001683 f+1 : 0.000038 f-1 : 0.000212 f+2 : 0.000301 f-2 : 0.000022 f+3 : 0.000561 f-3 : 0.000380 15 H s : 0.767043 s : 0.767043 pz : 0.066603 p : 0.239800 px : 0.092275 py : 0.080922 dz2 : 0.005667 d : 0.063884 dxz : 0.010692 dyz : 0.009005 dx2y2 : 0.021551 dxy : 0.016970 f0 : 0.000203 f : 0.001722 f+1 : 0.000125 f-1 : 0.000114 f+2 : 0.000012 f-2 : 0.000349 f+3 : 0.000483 f-3 : 0.000436 16 H s : 0.774464 s : 0.774464 pz : 0.062587 p : 0.229544 px : 0.052899 py : 0.114058 dz2 : 0.005668 d : 0.062717 dxz : 0.001131 dyz : 0.017464 dx2y2 : 0.017597 dxy : 0.020857 f0 : 0.000187 f : 0.001685 f+1 : 0.000043 f-1 : 0.000199 f+2 : 0.000266 f-2 : 0.000074 f+3 : 0.000483 f-3 : 0.000434 17 H s : 0.770993 s : 0.770993 pz : 0.064649 p : 0.230401 px : 0.112112 py : 0.053640 dz2 : 0.005557 d : 0.063766 dxz : 0.018171 dyz : 0.001533 dx2y2 : 0.018078 dxy : 0.020427 f0 : 0.000204 f : 0.001718 f+1 : 0.000187 f-1 : 0.000049 f+2 : 0.000251 f-2 : 0.000109 f+3 : 0.000479 f-3 : 0.000439 18 H s : 0.648388 s : 0.648388 pz : 0.133396 p : 0.478454 px : 0.143545 py : 0.201514 dz2 : 0.016800 d : 0.188222 dxz : 0.009031 dyz : 0.056396 dx2y2 : 0.044541 dxy : 0.061455 f0 : 0.001468 f : 0.010722 f+1 : 0.000356 f-1 : 0.001189 f+2 : 0.001395 f-2 : 0.001156 f+3 : 0.002534 f-3 : 0.002625 19 H s : 0.765906 s : 0.765906 pz : 0.069019 p : 0.236868 px : 0.053690 py : 0.114159 dz2 : 0.005734 d : 0.064536 dxz : 0.001190 dyz : 0.019082 dx2y2 : 0.017838 dxy : 0.020692 f0 : 0.000204 f : 0.001716 f+1 : 0.000042 f-1 : 0.000198 f+2 : 0.000294 f-2 : 0.000078 f+3 : 0.000469 f-3 : 0.000431 ***************************** * 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 O 8.3581 8.0000 -0.3581 2.1301 2.1301 -0.0000 1 C 5.5054 6.0000 0.4946 4.1356 4.1356 0.0000 2 C 6.2819 6.0000 -0.2819 3.8942 3.8942 -0.0000 3 C 5.9709 6.0000 0.0291 3.7216 3.7216 -0.0000 4 C 5.9780 6.0000 0.0220 3.6364 3.6364 0.0000 5 C 6.1242 6.0000 -0.1242 3.8302 3.8302 0.0000 6 C 6.1043 6.0000 -0.1043 3.9304 3.9304 0.0000 7 C 6.2033 6.0000 -0.2033 3.8570 3.8570 -0.0000 8 C 5.7876 6.0000 0.2124 3.8680 3.8680 0.0000 9 O 8.3323 8.0000 -0.3323 2.1377 2.1377 -0.0000 10 C 6.1029 6.0000 -0.1029 3.7803 3.7803 0.0000 11 O 8.4491 8.0000 -0.4491 2.0975 2.0975 0.0000 12 H 0.7134 1.0000 0.2866 0.9976 0.9976 -0.0000 13 H 0.9016 1.0000 0.0984 1.0368 1.0368 -0.0000 14 H 0.8941 1.0000 0.1059 1.0249 1.0249 -0.0000 15 H 0.8822 1.0000 0.1178 1.0135 1.0135 0.0000 16 H 0.9007 1.0000 0.0993 1.0356 1.0356 0.0000 17 H 0.8592 1.0000 0.1408 1.0259 1.0259 -0.0000 18 H 0.7346 1.0000 0.2654 1.0168 1.0168 -0.0000 19 H 0.9160 1.0000 0.0840 1.0375 1.0375 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1214 B( 0-O , 12-H ) : 0.9193 B( 1-C , 2-C ) : 1.0723 B( 1-C , 11-O ) : 1.9070 B( 2-C , 3-C ) : 1.6255 B( 2-C , 13-H ) : 1.0340 B( 3-C , 4-C ) : 0.9953 B( 3-C , 14-H ) : 1.0328 B( 4-C , 5-C ) : 1.2497 B( 4-C , 10-C ) : 1.2848 B( 5-C , 6-C ) : 1.3960 B( 5-C , 15-H ) : 1.0202 B( 6-C , 7-C ) : 1.3754 B( 6-C , 16-H ) : 1.0234 B( 7-C , 8-C ) : 1.3199 B( 7-C , 17-H ) : 1.0171 B( 8-C , 9-O ) : 1.0979 B( 8-C , 10-C ) : 1.3533 B( 9-O , 18-H ) : 0.9646 B( 10-C , 19-H ) : 1.0306 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 18 sec Total time .... 78.827 sec Sum of individual times .... 75.784 sec ( 96.1%) SCF preparation .... 0.714 sec ( 0.9%) Fock matrix formation .... 67.507 sec ( 85.6%) Startup .... 0.180 sec ( 0.3% of F) Split-RI-J .... 44.545 sec ( 66.0% of F) XC integration .... 24.996 sec ( 37.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.938 sec ( 7.8% of XC) Density eval. .... 8.514 sec ( 34.1% of XC) XC-Functional eval. .... 0.165 sec ( 0.7% of XC) XC-Potential eval. .... 12.568 sec ( 50.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.727 sec ( 0.9%) Total Energy calculation .... 0.318 sec ( 0.4%) Population analysis .... 0.187 sec ( 0.2%) Orbital Transformation .... 0.735 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.578 sec ( 4.5%) SOSCF solution .... 2.018 sec ( 2.6%) Finished LeanSCF after 78.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 126.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 1128 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 ( 20 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.4155, -0.2769, -0.0395) 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 ( 21.3 sec) DFT XC-terms ... done ( 29.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 43 NV=1085 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 ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 8.0 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 61.4 sec) Property integrals calculated in 61.5 sec Maximum memory used throughout the entire PROPINT-calculation: 284.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -573.799378064077 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 1128 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 ... 0.415527 -0.276903 -0.039475 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 60 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 ... 1128 Dimension of the CPSCF-problem ... 46655 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 = 1.8326e-01 ( 2.3 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.1936e-03 ( 2.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 3.7537e-05 ( 2.1 sec 3/ 3 done) CP-SCF equations solved in 6.4 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 160.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 1128 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 ... 0.415527 -0.276903 -0.039475 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 ( 20 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 : -573.7993780640773593 Eh Basis : AO X Y Z Electronic contribution: 2.595059842 -1.929417354 0.151527351 Nuclear contribution : -3.114369467 2.183385539 -0.173783666 ----------------------------------------- Total Dipole Moment : -0.519309625 0.253968185 -0.022256316 ----------------------------------------- Magnitude (a.u.) : 0.578513327 Magnitude (Debye) : 1.470464017 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087399 0.012642 0.011044 Rotational constants in MHz : 2620.150791 378.992512 331.100608 Dipole components along the rotational axes: x,y,z [a.u.] : -0.530671 0.230354 -0.001627 x,y,z [Debye]: -1.348860 0.585513 -0.004136 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.3 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 409.518 4.526 -0.440 0.921 390.319 -1.251 0.046 -1.583 370.384 Paramagnetic contribution to the shielding tensor (ppm): -273.862 71.502 -5.392 178.671 -331.917 6.315 -13.930 6.268 -254.524 Total shielding tensor (ppm): 135.655 76.028 -5.832 179.592 58.403 5.064 -13.885 4.685 115.860 Diagonalized sT*s matrix: sDSO 391.279 370.285 408.657 iso= 390.074 sPSO -412.487 -254.017 -193.799 iso= -286.768 --------------- --------------- --------------- Total -21.208 116.268 214.858 iso= 103.306 Orientation: X -0.3821827 -0.0030004 -0.9240819 Y 0.9212501 0.0770572 -0.3812617 Z -0.0723511 0.9970222 0.0266858 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 255.289 -0.783 0.075 -2.951 261.732 -2.771 0.330 -2.950 223.323 Paramagnetic contribution to the shielding tensor (ppm): -333.946 -15.523 0.766 -38.322 -225.590 4.815 2.435 5.057 -159.278 Total shielding tensor (ppm): -78.657 -16.306 0.842 -41.273 36.142 2.044 2.764 2.107 64.045 Diagonalized sT*s matrix: sDSO 261.815 223.111 255.417 iso= 246.781 sPSO -227.806 -158.912 -332.096 iso= -239.605 --------------- --------------- --------------- Total 34.010 64.199 -76.680 iso= 7.176 Orientation: X 0.0322510 -0.0028615 -0.9994757 Y 0.9965450 0.0766691 0.0319369 Z -0.0765375 0.9970525 -0.0053243 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.948 -0.835 0.065 -2.285 257.751 -1.120 0.236 -0.981 245.336 Paramagnetic contribution to the shielding tensor (ppm): -228.402 49.932 -4.125 42.890 -260.056 12.345 -3.441 12.219 -103.190 Total shielding tensor (ppm): 43.546 49.098 -4.060 40.605 -2.306 11.224 -3.205 11.238 142.146 Diagonalized sT*s matrix: sDSO 264.518 265.269 245.248 iso= 258.345 sPSO -293.936 -195.478 -102.234 iso= -197.216 --------------- --------------- --------------- Total -29.418 69.791 143.015 iso= 61.129 Orientation: X -0.6052851 0.7960076 -0.0013570 Y 0.7936290 0.6036063 0.0762390 Z -0.0615060 -0.0450694 0.9970886 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.807 1.056 -0.055 -2.000 252.084 -0.390 0.205 -0.713 243.539 Paramagnetic contribution to the shielding tensor (ppm): -266.616 44.108 -3.728 41.834 -311.993 15.298 -3.620 15.697 -110.693 Total shielding tensor (ppm): 5.191 45.163 -3.783 39.834 -59.909 14.907 -3.415 14.984 132.846 Diagonalized sT*s matrix: sDSO 268.367 255.558 243.505 iso= 255.810 sPSO -242.545 -337.251 -109.506 iso= -229.767 --------------- --------------- --------------- Total 25.822 -81.693 133.999 iso= 26.043 Orientation: X 0.9180900 -0.3963606 -0.0030150 Y 0.3954018 0.9152842 0.0768914 Z -0.0277171 -0.0717853 0.9970349 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.884 -2.026 0.269 -1.337 255.469 -1.177 0.172 -1.192 239.222 Paramagnetic contribution to the shielding tensor (ppm): -310.459 12.639 -1.771 13.556 -256.221 13.260 -1.881 13.211 -77.571 Total shielding tensor (ppm): -45.575 10.613 -1.502 12.219 -0.752 12.084 -1.709 12.019 161.651 Diagonalized sT*s matrix: sDSO 255.282 265.157 239.136 iso= 253.192 sPSO -254.108 -313.550 -76.593 iso= -214.750 --------------- --------------- --------------- Total 1.174 -48.393 162.543 iso= 38.441 Orientation: X 0.2221890 0.9749953 -0.0040327 Y 0.9724539 -0.2213071 0.0731886 Z -0.0704660 0.0201833 0.9973100 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.210 -6.707 0.567 -4.199 260.786 -1.173 0.406 -1.033 246.626 Paramagnetic contribution to the shielding tensor (ppm): -264.366 -37.913 2.111 -38.223 -256.683 13.182 2.255 12.900 -77.643 Total shielding tensor (ppm): 2.844 -44.620 2.678 -42.422 4.103 12.009 2.661 11.866 168.983 Diagonalized sT*s matrix: sDSO 259.988 268.094 246.540 iso= 258.207 sPSO -297.963 -224.033 -76.696 iso= -199.564 --------------- --------------- --------------- Total -37.975 44.062 169.844 iso= 58.643 Orientation: X 0.8195546 -0.5729949 -0.0026458 Y 0.5716537 0.8173023 0.0723116 Z -0.0392718 -0.0607758 0.9973786 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.327 3.144 -0.027 2.918 259.557 -1.933 -0.084 -1.683 236.388 Paramagnetic contribution to the shielding tensor (ppm): -241.348 17.286 -1.938 15.611 -315.495 18.181 -1.772 17.855 -73.623 Total shielding tensor (ppm): 28.979 20.430 -1.966 18.529 -55.938 16.248 -1.856 16.171 162.766 Diagonalized sT*s matrix: sDSO 271.053 258.972 236.248 iso= 255.424 sPSO -237.945 -320.235 -72.286 iso= -210.155 --------------- --------------- --------------- Total 33.107 -61.263 163.962 iso= 45.269 Orientation: X 0.9839239 -0.1785519 -0.0035957 Y 0.1783367 0.9812715 0.0728167 Z -0.0094732 -0.0722873 0.9973389 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.175 5.214 -0.106 4.684 270.198 -2.498 -0.255 -2.397 236.723 Paramagnetic contribution to the shielding tensor (ppm): -281.687 14.972 -1.983 11.744 -233.418 11.416 -1.710 11.378 -79.883 Total shielding tensor (ppm): -19.512 20.185 -2.089 16.427 36.781 8.918 -1.965 8.981 156.840 Diagonalized sT*s matrix: sDSO 260.689 271.863 236.544 iso= 256.366 sPSO -284.919 -231.030 -79.038 iso= -198.329 --------------- --------------- --------------- Total -24.230 40.833 157.506 iso= 58.036 Orientation: X 0.9836542 0.1800138 -0.0044051 Y -0.1792095 0.9810586 0.0735385 Z 0.0175596 -0.0715471 0.9972826 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.725 3.638 -0.123 3.248 260.948 -1.827 -0.195 -1.744 236.702 Paramagnetic contribution to the shielding tensor (ppm): -292.784 -43.433 2.507 -36.759 -290.891 11.917 2.168 11.854 -127.966 Total shielding tensor (ppm): -32.059 -39.796 2.384 -33.511 -29.943 10.090 1.973 10.110 108.736 Diagonalized sT*s matrix: sDSO 257.454 264.350 236.571 iso= 252.792 sPSO -252.284 -332.255 -127.101 iso= -237.214 --------------- --------------- --------------- Total 5.170 -67.905 109.469 iso= 15.578 Orientation: X -0.7352117 0.6778307 -0.0030376 Y 0.6758228 0.7333643 0.0737589 Z -0.0522237 -0.0521756 0.9972715 -------------- Nucleus 9O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 391.984 4.094 -0.349 12.930 408.622 -1.077 -0.886 -1.453 388.260 Paramagnetic contribution to the shielding tensor (ppm): -199.835 36.950 -2.671 34.206 -227.258 3.058 -2.817 3.293 -182.249 Total shielding tensor (ppm): 192.149 41.044 -3.020 47.137 181.364 1.981 -3.703 1.840 206.011 Diagonalized sT*s matrix: sDSO 393.049 388.185 407.631 iso= 396.289 sPSO -250.915 -182.027 -176.400 iso= -203.114 --------------- --------------- --------------- Total 142.134 206.158 231.232 iso= 193.175 Orientation: X -0.6561436 -0.0008145 -0.7546356 Y 0.7524311 0.0756818 -0.6543086 Z -0.0576451 0.9971317 0.0490452 -------------- Nucleus 10C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.259 2.847 -0.061 0.706 257.997 -0.858 -0.021 -0.979 243.991 Paramagnetic contribution to the shielding tensor (ppm): -214.454 5.302 -0.826 10.651 -271.837 11.655 -0.982 11.775 -112.859 Total shielding tensor (ppm): 54.805 8.149 -0.886 11.358 -13.840 10.797 -1.004 10.796 131.132 Diagonalized sT*s matrix: sDSO 257.818 269.497 243.932 iso= 257.082 sPSO -273.698 -213.452 -112.000 iso= -199.717 --------------- --------------- --------------- Total -15.880 56.046 131.932 iso= 57.366 Orientation: X -0.0974900 0.9952331 -0.0025832 Y 0.9925126 0.0974148 0.0736821 Z -0.0735825 -0.0046194 0.9972784 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 401.530 -6.131 0.248 -2.707 417.707 -2.839 0.286 -3.060 378.206 Paramagnetic contribution to the shielding tensor (ppm): -609.015 -25.112 0.790 -15.660 -667.581 43.210 -0.375 43.445 -107.288 Total shielding tensor (ppm): -207.485 -31.243 1.038 -18.368 -249.874 40.371 -0.089 40.385 270.918 Diagonalized sT*s matrix: sDSO 407.189 412.266 377.988 iso= 399.148 sPSO -603.810 -676.120 -103.954 iso= -461.295 --------------- --------------- --------------- Total -196.621 -263.854 274.034 iso= -62.147 Orientation: X -0.9210883 0.3893341 -0.0039247 Y 0.3878989 0.9184703 0.0771145 Z -0.0336281 -0.0695069 0.9970145 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.688 -7.273 0.456 -6.232 26.732 -1.691 0.595 -1.733 4.865 Paramagnetic contribution to the shielding tensor (ppm): -10.500 3.713 -0.151 6.484 -4.785 1.729 -0.586 1.756 17.548 Total shielding tensor (ppm): 31.188 -3.560 0.304 0.252 21.947 0.039 0.009 0.023 22.413 Diagonalized sT*s matrix: sDSO 24.757 4.732 43.795 iso= 24.428 sPSO -3.089 17.683 -12.330 iso= 0.755 --------------- --------------- --------------- Total 21.668 22.415 31.465 iso= 25.183 Orientation: X -0.2069317 0.0032888 0.9783499 Y -0.9754996 -0.0770434 -0.2060698 Z 0.0746977 -0.9970223 0.0191509 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.726 -0.770 -0.045 -0.802 39.849 -0.676 0.048 -0.567 32.772 Paramagnetic contribution to the shielding tensor (ppm): -3.315 2.181 -0.039 0.321 -16.912 0.535 0.010 0.426 -11.722 Total shielding tensor (ppm): 29.411 1.410 -0.084 -0.481 22.938 -0.141 0.058 -0.142 21.049 Diagonalized sT*s matrix: sDSO 32.719 39.985 32.644 iso= 35.116 sPSO -11.680 -17.068 -3.202 iso= -10.650 --------------- --------------- --------------- Total 21.039 22.917 29.442 iso= 24.466 Orientation: X -0.0025789 -0.0893351 -0.9959983 Y 0.0748238 0.9931923 -0.0892772 Z 0.9971934 -0.0747546 0.0041230 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.900 -1.644 0.041 -0.833 38.073 0.170 0.046 0.024 38.664 Paramagnetic contribution to the shielding tensor (ppm): -4.371 3.112 -0.126 1.937 -17.364 -0.155 -0.102 -0.010 -17.847 Total shielding tensor (ppm): 28.529 1.469 -0.085 1.104 20.708 0.015 -0.056 0.014 20.817 Diagonalized sT*s matrix: sDSO 38.321 38.676 32.640 iso= 36.546 sPSO -17.821 -17.857 -3.904 iso= -13.194 --------------- --------------- --------------- Total 20.500 20.819 28.735 iso= 23.351 Orientation: X -0.1620480 -0.0043771 -0.9867732 Y 0.9834831 0.0809941 -0.1618670 Z -0.0806314 0.9967050 0.0088201 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.691 5.306 -0.429 5.773 34.897 -0.046 -0.403 0.121 35.753 Paramagnetic contribution to the shielding tensor (ppm): -11.091 -8.158 0.660 -7.820 -10.159 -0.337 0.568 -0.487 -16.057 Total shielding tensor (ppm): 26.599 -2.852 0.232 -2.047 24.738 -0.384 0.165 -0.366 19.696 Diagonalized sT*s matrix: sDSO 35.754 41.060 31.527 iso= 36.114 sPSO -16.085 -18.001 -3.221 iso= -12.436 --------------- --------------- --------------- Total 19.668 23.060 28.305 iso= 23.678 Orientation: X -0.0030597 0.5767435 -0.8169195 Y 0.0725490 0.8148987 0.5750451 Z 0.9973602 -0.0575072 -0.0443355 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.281 -3.454 0.352 -3.591 42.116 -1.829 0.288 -1.606 20.425 Paramagnetic contribution to the shielding tensor (ppm): -1.342 4.032 -0.373 4.175 -18.022 1.576 -0.314 1.353 0.251 Total shielding tensor (ppm): 26.939 0.579 -0.021 0.585 24.094 -0.254 -0.026 -0.253 20.676 Diagonalized sT*s matrix: sDSO 20.290 43.071 27.461 iso= 30.274 sPSO 0.367 -19.074 -0.407 iso= -6.371 --------------- --------------- --------------- Total 20.658 23.998 27.054 iso= 23.903 Orientation: X -0.0031268 -0.1939528 -0.9810059 Y 0.0740593 0.9782717 -0.1936483 Z 0.9972489 -0.0732581 0.0113051 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.493 -3.787 0.601 -4.435 28.880 -1.224 0.426 -1.177 13.115 Paramagnetic contribution to the shielding tensor (ppm): -17.270 4.906 -0.672 4.987 -1.636 0.789 -0.462 0.745 8.208 Total shielding tensor (ppm): 24.223 1.119 -0.071 0.552 27.243 -0.436 -0.036 -0.432 21.323 Diagonalized sT*s matrix: sDSO 13.023 42.705 27.760 iso= 27.829 sPSO 8.268 -18.696 -0.270 iso= -3.566 --------------- --------------- --------------- Total 21.292 24.009 27.490 iso= 24.263 Orientation: X -0.0026747 -0.9700349 -0.2429509 Y 0.0730831 0.2421125 -0.9674918 Z 0.9973223 -0.0203434 0.0702456 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.893 -2.170 0.294 -2.416 44.051 -1.691 0.207 -1.893 18.108 Paramagnetic contribution to the shielding tensor (ppm): -0.519 2.016 -0.259 0.125 -9.338 0.555 0.002 0.775 1.215 Total shielding tensor (ppm): 26.375 -0.154 0.035 -2.291 34.714 -1.136 0.210 -1.117 19.324 Diagonalized sT*s matrix: sDSO 17.985 26.607 44.461 iso= 29.684 sPSO 1.257 -0.405 -9.493 iso= -2.880 --------------- --------------- --------------- Total 19.241 26.202 34.968 iso= 26.804 Orientation: X -0.0045022 -0.9873071 0.1587589 Y 0.0723606 -0.1586659 -0.9846771 Z 0.9973684 0.0070547 0.0721565 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.073 -1.520 0.103 -2.386 40.139 -0.075 0.144 -0.173 37.681 Paramagnetic contribution to the shielding tensor (ppm): -2.113 2.418 -0.144 3.337 -16.655 -0.064 -0.183 0.032 -16.076 Total shielding tensor (ppm): 28.961 0.898 -0.041 0.951 23.483 -0.139 -0.039 -0.141 21.605 Diagonalized sT*s matrix: sDSO 37.677 40.531 30.686 iso= 36.298 sPSO -16.082 -17.189 -1.573 iso= -11.615 --------------- --------------- --------------- Total 21.595 23.342 29.113 iso= 24.683 Orientation: X -0.0040568 -0.1618829 -0.9868016 Y 0.0758567 0.9839166 -0.1617215 Z 0.9971105 -0.0755116 0.0082883 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 103.306 167.328 1 C 7.176 -125.784 2 C 61.129 122.828 3 C 26.043 161.934 4 C 38.441 186.153 5 C 58.643 166.801 6 C 45.269 178.040 7 C 58.036 149.205 8 C 15.578 140.837 9 O 193.175 57.085 10 C 57.366 111.849 11 O -62.147 504.272 12 H 25.183 9.423 13 H 24.466 7.464 14 H 23.351 8.076 15 H 23.678 6.942 16 H 23.903 4.727 17 H 24.263 4.839 18 H 26.804 12.247 19 H 24.683 6.645 NMR shielding tensor and spin rotation calculation done in 3.3 sec Maximum memory used throughout the entire PROP-calculation: 121.9 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 ... 161.279 sec (= 2.688 min) Startup calculation ... 5.652 sec (= 0.094 min) 3.5 % SCF iterations ... 81.244 sec (= 1.354 min) 50.4 % Property integrals ... 62.352 sec (= 1.039 min) 38.7 % SCF Response ... 7.730 sec (= 0.129 min) 4.8 % Property calculations ... 4.302 sec (= 0.072 min) 2.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 42 seconds 40 msec