***************** * 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 12:04:57 2026 * Host name: algochem-pc1 * Process ID: 28217 * Working dir.: /home/kilian/NMRProject/Vanilla/p-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 -4.029043 -0.730186 -0.616464 C -3.718406 0.366143 0.138622 O -4.582360 1.092368 0.609104 C -2.271726 0.570798 0.318475 C -1.316835 -0.244249 -0.205724 C 0.129340 -0.114854 -0.075006 C 0.967308 -1.071494 -0.696265 C 2.359603 -0.996461 -0.603228 C 2.960124 0.051564 0.123306 O 4.303683 0.183832 0.253670 C 2.142143 1.018152 0.751586 C 0.756603 0.931424 0.651039 H -5.009091 -0.737467 -0.647627 H -2.026800 1.455084 0.925423 H -1.667274 -1.105349 -0.799644 H 0.507896 -1.894202 -1.266241 H 2.990745 -1.754257 -1.096281 H 4.738834 -0.545140 -0.227237 H 2.625491 1.829652 1.314393 H 0.139767 1.694641 1.148098 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948 1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958 2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040 3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741 6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750 7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 9 O 8.0000 0 15.999 8.132782 0.347392 0.479367 10 C 6.0000 0 12.011 4.048064 1.924028 1.420292 11 C 6.0000 0 12.011 1.429772 1.760136 1.230285 12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838 13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416 18 H 1.0000 0 1.008 4.961459 3.457541 2.483843 19 H 1.0000 0 1.008 0.264121 3.202407 2.169591 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366962870529 0.00000000 0.00000000 O 2 1 0 1.222772496037 121.89125012 0.00000000 C 2 1 3 1.472112017828 113.72231210 179.98787994 C 4 2 1 1.360478969220 124.01382398 359.83455661 C 5 4 2 1.457824540942 127.48447407 180.07400522 C 6 5 4 1.415384472045 119.20678408 179.90740281 C 7 6 5 1.397415901399 121.62508215 180.02637128 C 8 7 6 1.409550823923 119.91502557 0.00000000 O 9 8 7 1.356333433489 122.96131365 179.99466014 C 9 8 7 1.413549092358 119.40494291 0.00000000 C 11 9 8 1.391888119352 120.08721029 0.00000000 H 1 2 3 0.980570358431 104.51510521 359.94996128 H 4 2 1 1.100152875730 113.44874666 179.90909575 H 5 4 2 1.103196115440 116.87817919 0.05926792 H 7 6 5 1.101263129131 119.02049433 0.00000000 H 8 7 6 1.102586170142 120.24153764 179.99674340 H 10 9 8 0.975719279421 108.75663909 0.08054266 H 11 9 8 1.099504096560 118.54260640 180.01559766 H 12 11 9 1.100024767660 118.83683076 179.99554880 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.583185460539 0.00000000 0.00000000 O 2 1 0 2.310705141602 121.89125012 0.00000000 C 2 1 3 2.781888552149 113.72231210 179.98787994 C 4 2 1 2.570932662786 124.01382398 359.83455661 C 5 4 2 2.754889133691 127.48447407 180.07400522 C 6 5 4 2.674689026369 119.20678408 179.90740281 C 7 6 5 2.640733348831 121.62508215 180.02637128 C 8 7 6 2.663665029058 119.91502557 0.00000000 O 9 8 7 2.563098735576 122.96131365 179.99466014 C 9 8 7 2.671220661409 119.40494291 0.00000000 C 11 9 8 2.630287354634 120.08721029 0.00000000 H 1 2 3 1.853009432476 104.51510521 359.94996128 H 4 2 1 2.078987640575 113.44874666 179.90909575 H 5 4 2 2.084738530187 116.87817919 0.05926792 H 7 6 5 2.081085715443 119.02049433 0.00000000 H 8 7 6 2.083585900618 120.24153764 179.99674340 H 10 9 8 1.843842221693 108.75663909 0.08054266 H 11 9 8 2.077761625624 118.54260640 180.01559766 H 12 11 9 2.078745551408 118.83683076 179.99554880 --------------------- 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 2O basis set group => 1 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 11C basis set group => 2 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 2O basis set group => 1 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 11C basis set group => 2 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 2O basis set group => 1 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 11C basis set group => 2 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 2O basis set group => 1 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 11C basis set group => 2 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 2O basis set group => 1 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 11C basis set group => 2 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 ... 37851 Total number of primitive shell pairs ... 136092 Primitive shell pairs kept ... 68973 la=0 lb=0: 3395 shell pairs la=1 lb=0: 8709 shell pairs la=1 lb=1: 5554 shell pairs la=2 lb=0: 4368 shell pairs la=2 lb=1: 5511 shell pairs la=2 lb=2: 1410 shell pairs la=3 lb=0: 2107 shell pairs la=3 lb=1: 2604 shell pairs la=3 lb=2: 1295 shell pairs la=3 lb=3: 314 shell pairs la=4 lb=0: 799 shell pairs la=4 lb=1: 1000 shell pairs la=4 lb=2: 505 shell pairs la=4 lb=3: 229 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 = 56.13 MB left = 4039.87 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 ( 1.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.186e-06 Time for diagonalization ... 0.135 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.082 sec Total time needed ... 0.226 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 ... 102879 Total number of batches ... 1619 Average number of points per batch ... 63 Average number of grid points per atom ... 5144 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 .... 613.3177737589 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 ( 0.3 sec) promolecular density results # of electrons = 85.995570458 EX = -72.797885794 EC = -2.868842950 EX+EC = -75.666728744 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 ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.9 sec Maximum memory used throughout the entire GUESS-calculation: 100.8 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 -573.5000420505363081 0.00e+00 1.20e-03 4.41e-02 2.83e-01 0.700 6.7 2 -573.6478321523183013 -1.48e-01 8.58e-04 2.82e-02 8.86e-02 0.700 6.9 ***Turning on AO-DIIS*** 3 -573.6968017785715119 -4.90e-02 5.42e-04 1.51e-02 2.58e-02 0.700 5.8 4 -573.7283076255192782 -3.15e-02 1.20e-03 3.14e-02 1.47e-02 0.000 5.2 5 -573.7997139684331387 -7.14e-02 1.69e-04 3.55e-03 6.60e-03 0.000 4.7 6 -573.8003220389504122 -6.08e-04 8.61e-05 2.28e-03 3.47e-03 0.000 6.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -573.8003695665018995 -4.75e-05 4.12e-05 1.07e-03 2.18e-03 5.1 *** Restarting incremental Fock matrix formation *** 8 -573.8003807321807699 -1.12e-05 3.20e-05 7.27e-04 1.52e-04 5.9 9 -573.8003764140481735 4.32e-06 8.70e-06 2.22e-04 3.75e-04 4.6 10 -573.8003826615353091 -6.25e-06 8.09e-06 1.80e-04 1.08e-04 4.8 11 -573.8003817657801164 8.96e-07 3.41e-06 7.66e-05 1.58e-04 4.8 12 -573.8003828815432144 -1.12e-06 2.70e-06 8.53e-05 3.43e-05 5.9 13 -573.8003828085987834 7.29e-08 1.33e-06 3.84e-05 8.97e-05 5.4 14 -573.8003829104171700 -1.02e-07 1.37e-06 3.16e-05 1.11e-05 5.0 15 -573.8003829026823723 7.73e-09 9.30e-07 3.10e-05 2.23e-05 4.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -573.80038290675463 Eh -15613.90221 eV Components: Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV Electronic Energy : -1187.11815666562188 Eh -32303.12730 eV One Electron Energy: -1996.08925007931180 Eh -54316.34988 eV Two Electron Energy: 808.97109341368991 Eh 22013.22258 eV Virial components: Potential Energy : -1145.01992586993538 Eh -31157.57620 eV Kinetic Energy : 571.21954296318086 Eh 15543.67399 eV Virial Ratio : 2.00451812262967 DFT components: N(Alpha) : 43.000054849843 electrons N(Beta) : 43.000054849843 electrons N(Total) : 86.000109699686 electrons E(X) : -74.785694489140 Eh E(C) : -2.885521150419 Eh E(XC) : -77.671215639559 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7348e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0978e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.2971e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1779e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2337e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5689e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.940664 -515.4017 1 2.0000 -18.923180 -514.9259 2 2.0000 -18.863324 -513.2972 3 2.0000 -10.107508 -275.0393 4 2.0000 -10.074958 -274.1535 5 2.0000 -10.019819 -272.6531 6 2.0000 -10.018106 -272.6065 7 2.0000 -10.016085 -272.5515 8 2.0000 -10.015756 -272.5426 9 2.0000 -10.014925 -272.5200 10 2.0000 -10.010634 -272.4032 11 2.0000 -10.004481 -272.2358 12 2.0000 -1.024494 -27.8779 13 2.0000 -1.020417 -27.7670 14 2.0000 -0.936064 -25.4716 15 2.0000 -0.812126 -22.0991 16 2.0000 -0.750973 -20.4350 17 2.0000 -0.711815 -19.3695 18 2.0000 -0.694234 -18.8911 19 2.0000 -0.617605 -16.8059 20 2.0000 -0.589386 -16.0380 21 2.0000 -0.557840 -15.1796 22 2.0000 -0.535270 -14.5654 23 2.0000 -0.516912 -14.0659 24 2.0000 -0.466453 -12.6928 25 2.0000 -0.455287 -12.3890 26 2.0000 -0.430429 -11.7126 27 2.0000 -0.422824 -11.5056 28 2.0000 -0.409892 -11.1537 29 2.0000 -0.399173 -10.8620 30 2.0000 -0.397021 -10.8035 31 2.0000 -0.391249 -10.6464 32 2.0000 -0.379180 -10.3180 33 2.0000 -0.356326 -9.6961 34 2.0000 -0.344106 -9.3636 35 2.0000 -0.340300 -9.2600 36 2.0000 -0.335695 -9.1347 37 2.0000 -0.315433 -8.5834 38 2.0000 -0.278937 -7.5903 39 2.0000 -0.268579 -7.3084 40 2.0000 -0.250432 -6.8146 41 2.0000 -0.232333 -6.3221 42 2.0000 -0.206856 -5.6288 43 0.0000 -0.097360 -2.6493 44 0.0000 -0.057753 -1.5715 45 0.0000 -0.026123 -0.7108 46 0.0000 -0.019988 -0.5439 47 0.0000 -0.005394 -0.1468 48 0.0000 0.005053 0.1375 49 0.0000 0.006747 0.1836 50 0.0000 0.030116 0.8195 51 0.0000 0.036177 0.9844 52 0.0000 0.037016 1.0072 53 0.0000 0.047982 1.3057 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.369806 1 C : 0.495932 2 O : -0.440493 3 C : -0.292141 4 C : 0.048033 5 C : -0.030723 6 C : -0.076288 7 C : -0.201090 8 C : 0.270777 9 O : -0.321566 10 C : -0.199670 11 C : -0.055240 12 H : 0.286355 13 H : 0.091929 14 H : 0.095118 15 H : 0.106149 16 H : 0.091566 17 H : 0.265568 18 H : 0.127723 19 H : 0.107866 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.746874 s : 3.746874 pz : 1.655071 p : 4.586687 px : 1.382719 py : 1.548897 dz2 : 0.007608 d : 0.033191 dxz : 0.002411 dyz : 0.007247 dx2y2 : 0.011951 dxy : 0.003974 f0 : 0.000271 f : 0.002793 f+1 : 0.000276 f-1 : 0.000625 f+2 : 0.000499 f-2 : 0.000402 f+3 : 0.000503 f-3 : 0.000217 g0 : 0.000026 g : 0.000261 g+1 : 0.000005 g-1 : 0.000028 g+2 : 0.000047 g-2 : 0.000012 g+3 : 0.000037 g-3 : 0.000032 g+4 : 0.000051 g-4 : 0.000024 1 C s : 3.051271 s : 3.051271 pz : 0.732757 p : 2.199302 px : 0.784471 py : 0.682074 dz2 : 0.037602 d : 0.235538 dxz : 0.041795 dyz : 0.045719 dx2y2 : 0.062595 dxy : 0.047826 f0 : 0.000967 f : 0.016447 f+1 : 0.001767 f-1 : 0.002706 f+2 : 0.002676 f-2 : 0.002052 f+3 : 0.002860 f-3 : 0.003419 g0 : 0.000141 g : 0.001511 g+1 : 0.000076 g-1 : 0.000115 g+2 : 0.000092 g-2 : 0.000184 g+3 : 0.000205 g-3 : 0.000237 g+4 : 0.000225 g-4 : 0.000236 2 O s : 3.760355 s : 3.760355 pz : 1.487421 p : 4.632118 px : 1.589319 py : 1.555378 dz2 : 0.006812 d : 0.043404 dxz : 0.009353 dyz : 0.006368 dx2y2 : 0.008396 dxy : 0.012475 f0 : 0.000417 f : 0.004245 f+1 : 0.000504 f-1 : 0.000342 f+2 : 0.000324 f-2 : 0.001017 f+3 : 0.000772 f-3 : 0.000869 g0 : 0.000034 g : 0.000372 g+1 : 0.000035 g-1 : 0.000026 g+2 : 0.000003 g-2 : 0.000056 g+3 : 0.000042 g-3 : 0.000072 g+4 : 0.000063 g-4 : 0.000042 3 C s : 3.306749 s : 3.306749 pz : 1.012159 p : 2.896808 px : 0.875551 py : 1.009098 dz2 : 0.011331 d : 0.080284 dxz : 0.017603 dyz : 0.008497 dx2y2 : 0.024054 dxy : 0.018799 f0 : 0.001099 f : 0.007731 f+1 : 0.000817 f-1 : 0.000606 f+2 : 0.001190 f-2 : 0.001049 f+3 : 0.001338 f-3 : 0.001631 g0 : 0.000049 g : 0.000569 g+1 : 0.000048 g-1 : 0.000016 g+2 : 0.000026 g-2 : 0.000059 g+3 : 0.000080 g-3 : 0.000082 g+4 : 0.000103 g-4 : 0.000106 4 C s : 3.238702 s : 3.238702 pz : 0.904630 p : 2.638510 px : 0.800189 py : 0.933691 dz2 : 0.005526 d : 0.066183 dxz : 0.023767 dyz : 0.008640 dx2y2 : 0.009118 dxy : 0.019132 f0 : 0.000997 f : 0.008002 f+1 : 0.000898 f-1 : 0.000576 f+2 : 0.001292 f-2 : 0.000942 f+3 : 0.001383 f-3 : 0.001914 g0 : 0.000046 g : 0.000569 g+1 : 0.000049 g-1 : 0.000017 g+2 : 0.000026 g-2 : 0.000071 g+3 : 0.000095 g-3 : 0.000061 g+4 : 0.000099 g-4 : 0.000107 5 C s : 3.353528 s : 3.353528 pz : 0.920844 p : 2.574604 px : 0.789757 py : 0.864003 dz2 : 0.019576 d : 0.090699 dxz : 0.022979 dyz : 0.004653 dx2y2 : 0.021815 dxy : 0.021677 f0 : 0.000904 f : 0.011211 f+1 : 0.001052 f-1 : 0.001575 f+2 : 0.001954 f-2 : 0.001359 f+3 : 0.001735 f-3 : 0.002633 g0 : 0.000045 g : 0.000679 g+1 : 0.000052 g-1 : 0.000035 g+2 : 0.000036 g-2 : 0.000094 g+3 : 0.000118 g-3 : 0.000073 g+4 : 0.000112 g-4 : 0.000115 6 C s : 3.212278 s : 3.212278 pz : 0.937961 p : 2.768962 px : 0.878934 py : 0.952068 dz2 : 0.009161 d : 0.085555 dxz : 0.027194 dyz : 0.007988 dx2y2 : 0.014042 dxy : 0.027170 f0 : 0.001113 f : 0.008911 f+1 : 0.000934 f-1 : 0.000855 f+2 : 0.001625 f-2 : 0.000872 f+3 : 0.001390 f-3 : 0.002123 g0 : 0.000041 g : 0.000581 g+1 : 0.000057 g-1 : 0.000020 g+2 : 0.000034 g-2 : 0.000058 g+3 : 0.000115 g-3 : 0.000039 g+4 : 0.000104 g-4 : 0.000115 7 C s : 3.243085 s : 3.243085 pz : 0.987219 p : 2.880384 px : 0.933847 py : 0.959318 dz2 : 0.009687 d : 0.068268 dxz : 0.020566 dyz : 0.005963 dx2y2 : 0.007516 dxy : 0.024536 f0 : 0.001079 f : 0.008764 f+1 : 0.000846 f-1 : 0.001143 f+2 : 0.001628 f-2 : 0.000998 f+3 : 0.001305 f-3 : 0.001765 g0 : 0.000033 g : 0.000588 g+1 : 0.000059 g-1 : 0.000032 g+2 : 0.000049 g-2 : 0.000046 g+3 : 0.000114 g-3 : 0.000041 g+4 : 0.000109 g-4 : 0.000105 8 C s : 3.180948 s : 3.180948 pz : 0.884649 p : 2.381631 px : 0.650686 py : 0.846296 dz2 : 0.025033 d : 0.151263 dxz : 0.044835 dyz : 0.003916 dx2y2 : 0.036338 dxy : 0.041141 f0 : 0.001597 f : 0.014384 f+1 : 0.001017 f-1 : 0.001739 f+2 : 0.003017 f-2 : 0.001384 f+3 : 0.001337 f-3 : 0.004293 g0 : 0.000057 g : 0.000997 g+1 : 0.000112 g-1 : 0.000037 g+2 : 0.000061 g-2 : 0.000128 g+3 : 0.000171 g-3 : 0.000072 g+4 : 0.000163 g-4 : 0.000196 9 O s : 3.714014 s : 3.714014 pz : 1.689246 p : 4.568060 px : 1.291742 py : 1.587072 dz2 : 0.003208 d : 0.036113 dxz : 0.009827 dyz : 0.005383 dx2y2 : 0.007469 dxy : 0.010226 f0 : 0.000428 f : 0.003096 f+1 : 0.000503 f-1 : 0.000110 f+2 : 0.000472 f-2 : 0.000259 f+3 : 0.000791 f-3 : 0.000534 g0 : 0.000024 g : 0.000283 g+1 : 0.000032 g-1 : 0.000011 g+2 : 0.000031 g-2 : 0.000011 g+3 : 0.000048 g-3 : 0.000003 g+4 : 0.000069 g-4 : 0.000054 10 C s : 3.211577 s : 3.211577 pz : 0.990957 p : 2.900213 px : 0.918930 py : 0.990326 dz2 : 0.008342 d : 0.078538 dxz : 0.023746 dyz : 0.007929 dx2y2 : 0.010651 dxy : 0.027870 f0 : 0.001171 f : 0.008743 f+1 : 0.000957 f-1 : 0.000876 f+2 : 0.001541 f-2 : 0.000891 f+3 : 0.001380 f-3 : 0.001926 g0 : 0.000041 g : 0.000598 g+1 : 0.000062 g-1 : 0.000020 g+2 : 0.000036 g-2 : 0.000053 g+3 : 0.000119 g-3 : 0.000039 g+4 : 0.000112 g-4 : 0.000117 11 C s : 3.225554 s : 3.225554 pz : 0.923573 p : 2.741615 px : 0.884443 py : 0.933600 dz2 : 0.011912 d : 0.078725 dxz : 0.023852 dyz : 0.004386 dx2y2 : 0.010459 dxy : 0.028115 f0 : 0.001080 f : 0.008767 f+1 : 0.000810 f-1 : 0.001027 f+2 : 0.001713 f-2 : 0.000786 f+3 : 0.001262 f-3 : 0.002089 g0 : 0.000032 g : 0.000580 g+1 : 0.000060 g-1 : 0.000029 g+2 : 0.000046 g-2 : 0.000047 g+3 : 0.000115 g-3 : 0.000040 g+4 : 0.000104 g-4 : 0.000107 12 H s : 0.627527 s : 0.627527 pz : 0.029681 p : 0.076677 px : 0.021577 py : 0.025419 dz2 : 0.000473 d : 0.009113 dxz : 0.003700 dyz : 0.000301 dx2y2 : 0.001300 dxy : 0.003339 f0 : 0.000025 f : 0.000327 f+1 : 0.000072 f-1 : 0.000005 f+2 : 0.000046 f-2 : 0.000002 f+3 : 0.000117 f-3 : 0.000061 13 H s : 0.852070 s : 0.852070 pz : 0.018219 p : 0.050291 px : 0.013120 py : 0.018953 dz2 : 0.000983 d : 0.005623 dxz : 0.000662 dyz : 0.001562 dx2y2 : 0.001115 dxy : 0.001303 f0 : 0.000016 f : 0.000086 f+1 : 0.000001 f-1 : 0.000007 f+2 : 0.000035 f-2 : 0.000011 f+3 : 0.000009 f-3 : 0.000007 14 H s : 0.849376 s : 0.849376 pz : 0.015913 p : 0.049636 px : 0.016333 py : 0.017389 dz2 : 0.000902 d : 0.005785 dxz : 0.000776 dyz : 0.001438 dx2y2 : 0.001282 dxy : 0.001387 f0 : 0.000016 f : 0.000085 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000022 f-2 : 0.000024 f+3 : 0.000017 f-3 : 0.000001 15 H s : 0.841692 s : 0.841692 pz : 0.017196 p : 0.046953 px : 0.012638 py : 0.017119 dz2 : 0.000811 d : 0.005123 dxz : 0.000661 dyz : 0.001356 dx2y2 : 0.001197 dxy : 0.001099 f0 : 0.000017 f : 0.000082 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000011 f-2 : 0.000034 f+3 : 0.000021 f-3 : -0.000003 16 H s : 0.855390 s : 0.855390 pz : 0.017930 p : 0.047819 px : 0.012820 py : 0.017069 dz2 : 0.000789 d : 0.005142 dxz : 0.000731 dyz : 0.001203 dx2y2 : 0.001263 dxy : 0.001156 f0 : 0.000019 f : 0.000083 f+1 : -0.000001 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000040 f+3 : 0.000021 f-3 : 0.000003 17 H s : 0.634715 s : 0.634715 pz : 0.036016 p : 0.089710 px : 0.020218 py : 0.033476 dz2 : 0.002334 d : 0.009675 dxz : 0.001213 dyz : 0.001928 dx2y2 : 0.002966 dxy : 0.001234 f0 : 0.000043 f : 0.000332 f+1 : 0.000019 f-1 : 0.000045 f+2 : 0.000035 f-2 : 0.000093 f+3 : 0.000062 f-3 : 0.000035 18 H s : 0.821390 s : 0.821390 pz : 0.017156 p : 0.045729 px : 0.010652 py : 0.017921 dz2 : 0.000784 d : 0.005075 dxz : 0.000683 dyz : 0.001389 dx2y2 : 0.001140 dxy : 0.001080 f0 : 0.000018 f : 0.000082 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000037 f+3 : 0.000022 f-3 : -0.000004 19 H s : 0.837421 s : 0.837421 pz : 0.016239 p : 0.049366 px : 0.016760 py : 0.016367 dz2 : 0.000757 d : 0.005263 dxz : 0.000795 dyz : 0.001172 dx2y2 : 0.001288 dxy : 0.001251 f0 : 0.000019 f : 0.000083 f+1 : -0.000001 f-1 : -0.000000 f+2 : -0.000001 f-2 : 0.000042 f+3 : 0.000022 f-3 : 0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.575933 1 C : -0.618878 2 O : 0.241323 3 C : 0.086528 4 C : 0.105209 5 C : -0.102954 6 C : 0.104014 7 C : 0.090564 8 C : -0.250219 9 O : 0.600550 10 C : 0.105620 11 C : 0.111431 12 H : -0.323018 13 H : -0.074030 14 H : -0.062707 15 H : -0.063207 16 H : -0.074098 17 H : -0.321882 18 H : -0.064916 19 H : -0.065261 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.024915 s : 3.024915 pz : 1.448772 p : 4.198589 px : 1.333085 py : 1.416732 dz2 : 0.029618 d : 0.179559 dxz : 0.018663 dyz : 0.040937 dx2y2 : 0.055657 dxy : 0.034685 f0 : 0.001108 f : 0.019709 f+1 : 0.001750 f-1 : 0.003017 f+2 : 0.003491 f-2 : 0.002579 f+3 : 0.004787 f-3 : 0.002976 g0 : 0.000129 g : 0.001294 g+1 : 0.000096 g-1 : 0.000145 g+2 : 0.000192 g-2 : 0.000059 g+3 : 0.000173 g-3 : 0.000200 g+4 : 0.000203 g-4 : 0.000096 1 C s : 2.569137 s : 2.569137 pz : 0.766338 p : 2.615397 px : 1.001811 py : 0.847247 dz2 : 0.178737 d : 1.219263 dxz : 0.200310 dyz : 0.217915 dx2y2 : 0.348560 dxy : 0.273741 f0 : 0.015517 f : 0.199870 f+1 : 0.021119 f-1 : 0.019075 f+2 : 0.029431 f-2 : 0.032838 f+3 : 0.040071 f-3 : 0.041818 g0 : 0.002089 g : 0.015211 g+1 : 0.001036 g-1 : 0.001520 g+2 : 0.000747 g-2 : 0.001685 g+3 : 0.002119 g-3 : 0.002599 g+4 : 0.001581 g-4 : 0.001835 2 O s : 3.248289 s : 3.248289 pz : 1.367134 p : 4.343803 px : 1.524888 py : 1.451781 dz2 : 0.019103 d : 0.146005 dxz : 0.024883 dyz : 0.023801 dx2y2 : 0.040263 dxy : 0.037954 f0 : 0.001514 f : 0.018739 f+1 : 0.002045 f-1 : 0.001457 f+2 : 0.002113 f-2 : 0.003867 f+3 : 0.003765 f-3 : 0.003978 g0 : 0.000147 g : 0.001842 g+1 : 0.000136 g-1 : 0.000107 g+2 : 0.000015 g-2 : 0.000254 g+3 : 0.000304 g-3 : 0.000291 g+4 : 0.000257 g-4 : 0.000330 3 C s : 2.561215 s : 2.561215 pz : 0.870973 p : 2.795791 px : 0.982058 py : 0.942760 dz2 : 0.049729 d : 0.501947 dxz : 0.090925 dyz : 0.073371 dx2y2 : 0.167567 dxy : 0.120356 f0 : 0.004940 f : 0.051598 f+1 : 0.006671 f-1 : 0.001881 f+2 : 0.008457 f-2 : 0.006391 f+3 : 0.011331 f-3 : 0.011927 g0 : 0.000383 g : 0.002921 g+1 : 0.000337 g-1 : 0.000152 g+2 : 0.000144 g-2 : 0.000231 g+3 : 0.000413 g-3 : 0.000391 g+4 : 0.000383 g-4 : 0.000486 4 C s : 2.553302 s : 2.553302 pz : 0.813206 p : 2.725489 px : 0.996575 py : 0.915707 dz2 : 0.050367 d : 0.557965 dxz : 0.128509 dyz : 0.067602 dx2y2 : 0.161632 dxy : 0.149855 f0 : 0.005111 f : 0.055053 f+1 : 0.007603 f-1 : 0.001974 f+2 : 0.008495 f-2 : 0.006944 f+3 : 0.011591 f-3 : 0.013336 g0 : 0.000376 g : 0.002983 g+1 : 0.000391 g-1 : 0.000144 g+2 : 0.000110 g-2 : 0.000309 g+3 : 0.000502 g-3 : 0.000263 g+4 : 0.000347 g-4 : 0.000541 5 C s : 2.544782 s : 2.544782 pz : 0.868976 p : 2.785618 px : 0.976136 py : 0.940506 dz2 : 0.094792 d : 0.697151 dxz : 0.132007 dyz : 0.099987 dx2y2 : 0.188668 dxy : 0.181697 f0 : 0.005792 f : 0.072028 f+1 : 0.007910 f-1 : 0.005965 f+2 : 0.012708 f-2 : 0.009032 f+3 : 0.011173 f-3 : 0.019447 g0 : 0.000390 g : 0.003375 g+1 : 0.000364 g-1 : 0.000205 g+2 : 0.000148 g-2 : 0.000360 g+3 : 0.000504 g-3 : 0.000487 g+4 : 0.000456 g-4 : 0.000460 6 C s : 2.547971 s : 2.547971 pz : 0.826574 p : 2.733476 px : 0.998667 py : 0.908236 dz2 : 0.051298 d : 0.554729 dxz : 0.129364 dyz : 0.067509 dx2y2 : 0.144124 dxy : 0.162435 f0 : 0.005859 f : 0.056876 f+1 : 0.006565 f-1 : 0.003246 f+2 : 0.009628 f-2 : 0.006502 f+3 : 0.009898 f-3 : 0.015178 g0 : 0.000324 g : 0.002934 g+1 : 0.000383 g-1 : 0.000161 g+2 : 0.000127 g-2 : 0.000340 g+3 : 0.000560 g-3 : 0.000222 g+4 : 0.000319 g-4 : 0.000498 7 C s : 2.549668 s : 2.549668 pz : 0.866651 p : 2.780677 px : 0.991988 py : 0.922037 dz2 : 0.056242 d : 0.520628 dxz : 0.113444 dyz : 0.066339 dx2y2 : 0.121298 dxy : 0.163305 f0 : 0.006263 f : 0.055526 f+1 : 0.005004 f-1 : 0.004341 f+2 : 0.009719 f-2 : 0.006727 f+3 : 0.009000 f-3 : 0.014473 g0 : 0.000283 g : 0.002937 g+1 : 0.000391 g-1 : 0.000230 g+2 : 0.000187 g-2 : 0.000245 g+3 : 0.000524 g-3 : 0.000290 g+4 : 0.000406 g-4 : 0.000381 8 C s : 2.546279 s : 2.546279 pz : 0.855545 p : 2.656298 px : 0.846451 py : 0.954303 dz2 : 0.118593 d : 0.912234 dxz : 0.208256 dyz : 0.099781 dx2y2 : 0.239615 dxy : 0.245989 f0 : 0.012666 f : 0.127470 f+1 : 0.014546 f-1 : 0.007309 f+2 : 0.024726 f-2 : 0.009404 f+3 : 0.020458 f-3 : 0.038362 g0 : 0.000719 g : 0.007937 g+1 : 0.001186 g-1 : 0.000220 g+2 : 0.000630 g-2 : 0.000714 g+3 : 0.001120 g-3 : 0.000563 g+4 : 0.001282 g-4 : 0.001503 9 O s : 3.009652 s : 3.009652 pz : 1.471011 p : 4.174964 px : 1.268400 py : 1.435553 dz2 : 0.016188 d : 0.192992 dxz : 0.052093 dyz : 0.012810 dx2y2 : 0.047636 dxy : 0.064264 f0 : 0.002068 f : 0.020442 f+1 : 0.001831 f-1 : 0.000900 f+2 : 0.004199 f-2 : 0.002237 f+3 : 0.004077 f-3 : 0.005130 g0 : 0.000121 g : 0.001400 g+1 : 0.000249 g-1 : 0.000070 g+2 : 0.000081 g-2 : 0.000100 g+3 : 0.000234 g-3 : 0.000099 g+4 : 0.000123 g-4 : 0.000323 10 C s : 2.549689 s : 2.549689 pz : 0.851954 p : 2.766503 px : 0.998243 py : 0.916307 dz2 : 0.049399 d : 0.519680 dxz : 0.116719 dyz : 0.063878 dx2y2 : 0.130164 dxy : 0.159521 f0 : 0.005824 f : 0.055549 f+1 : 0.006275 f-1 : 0.003277 f+2 : 0.009065 f-2 : 0.006788 f+3 : 0.009913 f-3 : 0.014405 g0 : 0.000314 g : 0.002959 g+1 : 0.000390 g-1 : 0.000174 g+2 : 0.000141 g-2 : 0.000320 g+3 : 0.000560 g-3 : 0.000202 g+4 : 0.000356 g-4 : 0.000501 11 C s : 2.546103 s : 2.546103 pz : 0.826895 p : 2.735997 px : 0.999191 py : 0.909911 dz2 : 0.058976 d : 0.546795 dxz : 0.123190 dyz : 0.066861 dx2y2 : 0.127332 dxy : 0.170435 f0 : 0.006307 f : 0.056744 f+1 : 0.005018 f-1 : 0.004319 f+2 : 0.010110 f-2 : 0.006656 f+3 : 0.009051 f-3 : 0.015284 g0 : 0.000290 g : 0.002930 g+1 : 0.000388 g-1 : 0.000217 g+2 : 0.000177 g-2 : 0.000260 g+3 : 0.000519 g-3 : 0.000305 g+4 : 0.000395 g-4 : 0.000378 12 H s : 0.652737 s : 0.652737 pz : 0.118259 p : 0.470088 px : 0.239654 py : 0.112175 dz2 : 0.016553 d : 0.189624 dxz : 0.061554 dyz : 0.001539 dx2y2 : 0.049567 dxy : 0.060411 f0 : 0.001345 f : 0.010569 f+1 : 0.001324 f-1 : 0.000209 f+2 : 0.002262 f-2 : 0.000034 f+3 : 0.002196 f-3 : 0.003199 13 H s : 0.767099 s : 0.767099 pz : 0.081527 p : 0.240172 px : 0.058177 py : 0.100468 dz2 : 0.013096 d : 0.065033 dxz : 0.007312 dyz : 0.016583 dx2y2 : 0.013490 dxy : 0.014552 f0 : 0.000135 f : 0.001727 f+1 : 0.000040 f-1 : 0.000460 f+2 : 0.000305 f-2 : 0.000309 f+3 : 0.000231 f-3 : 0.000247 14 H s : 0.755019 s : 0.755019 pz : 0.075450 p : 0.241273 px : 0.068393 py : 0.097430 dz2 : 0.011498 d : 0.064726 dxz : 0.007876 dyz : 0.016042 dx2y2 : 0.014701 dxy : 0.014608 f0 : 0.000127 f : 0.001689 f+1 : 0.000060 f-1 : 0.000376 f+2 : 0.000310 f-2 : 0.000316 f+3 : 0.000220 f-3 : 0.000281 15 H s : 0.767317 s : 0.767317 pz : 0.076691 p : 0.231046 px : 0.062553 py : 0.091803 dz2 : 0.011225 d : 0.063149 dxz : 0.008393 dyz : 0.014642 dx2y2 : 0.015140 dxy : 0.013749 f0 : 0.000116 f : 0.001695 f+1 : 0.000113 f-1 : 0.000339 f+2 : 0.000302 f-2 : 0.000301 f+3 : 0.000218 f-3 : 0.000306 16 H s : 0.773434 s : 0.773434 pz : 0.076506 p : 0.235016 px : 0.071161 py : 0.087350 dz2 : 0.010712 d : 0.063942 dxz : 0.009727 dyz : 0.012526 dx2y2 : 0.017045 dxy : 0.013933 f0 : 0.000106 f : 0.001705 f+1 : 0.000189 f-1 : 0.000270 f+2 : 0.000240 f-2 : 0.000299 f+3 : 0.000272 f-3 : 0.000329 17 H s : 0.647559 s : 0.647559 pz : 0.163029 p : 0.475893 px : 0.109691 py : 0.203173 dz2 : 0.036592 d : 0.187732 dxz : 0.022707 dyz : 0.044861 dx2y2 : 0.048959 dxy : 0.034613 f0 : 0.000705 f : 0.010698 f+1 : 0.000923 f-1 : 0.002379 f+2 : 0.001634 f-2 : 0.001783 f+3 : 0.001455 f-3 : 0.001820 18 H s : 0.769588 s : 0.769588 pz : 0.077462 p : 0.229794 px : 0.061423 py : 0.090909 dz2 : 0.011662 d : 0.063817 dxz : 0.008743 dyz : 0.014451 dx2y2 : 0.015176 dxy : 0.013785 f0 : 0.000115 f : 0.001718 f+1 : 0.000131 f-1 : 0.000347 f+2 : 0.000293 f-2 : 0.000303 f+3 : 0.000225 f-3 : 0.000303 19 H s : 0.764144 s : 0.764144 pz : 0.071167 p : 0.236038 px : 0.078854 py : 0.086017 dz2 : 0.010048 d : 0.063379 dxz : 0.009530 dyz : 0.012636 dx2y2 : 0.016997 dxy : 0.014167 f0 : 0.000109 f : 0.001700 f+1 : 0.000174 f-1 : 0.000256 f+2 : 0.000249 f-2 : 0.000306 f+3 : 0.000269 f-3 : 0.000337 ***************************** * 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 8.3698 8.0000 -0.3698 2.1068 2.1068 0.0000 1 C 5.5041 6.0000 0.4959 4.1212 4.1212 -0.0000 2 O 8.4405 8.0000 -0.4405 2.0900 2.0900 0.0000 3 C 6.2921 6.0000 -0.2921 3.8660 3.8660 -0.0000 4 C 5.9520 6.0000 0.0480 3.7023 3.7023 -0.0000 5 C 6.0307 6.0000 -0.0307 3.5987 3.5987 0.0000 6 C 6.0763 6.0000 -0.0763 3.8740 3.8740 0.0000 7 C 6.2011 6.0000 -0.2011 3.9056 3.9056 0.0000 8 C 5.7292 6.0000 0.2708 3.8080 3.8080 -0.0000 9 O 8.3216 8.0000 -0.3216 2.1509 2.1509 -0.0000 10 C 6.1997 6.0000 -0.1997 3.8834 3.8834 0.0000 11 C 6.0552 6.0000 -0.0552 3.8103 3.8103 -0.0000 12 H 0.7136 1.0000 0.2864 0.9928 0.9928 0.0000 13 H 0.9081 1.0000 0.0919 1.0506 1.0506 0.0000 14 H 0.9049 1.0000 0.0951 1.0325 1.0325 -0.0000 15 H 0.8939 1.0000 0.1061 1.0176 1.0176 0.0000 16 H 0.9084 1.0000 0.0916 1.0315 1.0315 0.0000 17 H 0.7344 1.0000 0.2656 1.0152 1.0152 -0.0000 18 H 0.8723 1.0000 0.1277 1.0381 1.0381 0.0000 19 H 0.8921 1.0000 0.1079 1.0238 1.0238 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1155 B( 0-O , 12-H ) : 0.9095 B( 1-C , 2-O ) : 1.8952 B( 1-C , 3-C ) : 1.0778 B( 3-C , 4-C ) : 1.5896 B( 3-C , 13-H ) : 1.0421 B( 4-C , 5-C ) : 0.9971 B( 4-C , 14-H ) : 1.0322 B( 5-C , 6-C ) : 1.2702 B( 5-C , 11-C ) : 1.2104 B( 6-C , 7-C ) : 1.4182 B( 6-C , 15-H ) : 1.0236 B( 7-C , 8-C ) : 1.3361 B( 7-C , 16-H ) : 1.0212 B( 8-C , 9-O ) : 1.0908 B( 8-C , 10-C ) : 1.2934 B( 9-O , 17-H ) : 0.9615 B( 10-C , 11-C ) : 1.4399 B( 10-C , 18-H ) : 1.0240 B( 11-C , 19-H ) : 1.0251 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 27 sec Total time .... 87.474 sec Sum of individual times .... 83.270 sec ( 95.2%) SCF preparation .... 0.698 sec ( 0.8%) Fock matrix formation .... 73.954 sec ( 84.5%) Startup .... 0.178 sec ( 0.2% of F) Split-RI-J .... 50.008 sec ( 67.6% of F) XC integration .... 26.891 sec ( 36.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.978 sec ( 7.4% of XC) Density eval. .... 8.722 sec ( 32.4% of XC) XC-Functional eval. .... 0.168 sec ( 0.6% of XC) XC-Potential eval. .... 13.579 sec ( 50.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.789 sec ( 0.9%) Total Energy calculation .... 0.305 sec ( 0.3%) Population analysis .... 0.297 sec ( 0.3%) Orbital Transformation .... 0.753 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.742 sec ( 4.3%) SOSCF solution .... 2.733 sec ( 3.1%) Finished LeanSCF after 87.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 126.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 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 ... ( -0.4890, 0.1590, 0.0935) 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 ( 28.9 sec) DFT XC-terms ... done ( 37.7 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 ( 0.4 sec) Recalculating density on grid ... done ( 1.0 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 7.6 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 77.0 sec) Property integrals calculated in 77.1 sec Maximum memory used throughout the entire PROPINT-calculation: 285.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -573.800382906755 ------------------------- -------------------- ************************************************************ * 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 ... -0.489023 0.158952 0.093525 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 = 1.4951e-01 ( 2.0 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.0407e-03 ( 2.2 sec 0/ 3 done) ITERATION 2: ||err||_max = 3.1729e-05 ( 2.5 sec 3/ 3 done) CP-SCF equations solved in 6.7 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 161.7 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 ... -0.489023 0.158952 0.093525 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 : -573.8003829067546349 Eh Basis : AO X Y Z Electronic contribution: -2.472669074 0.679867529 0.388471751 Nuclear contribution : 4.047423500 -1.618651717 -0.978991134 ----------------------------------------- Total Dipole Moment : 1.574754426 -0.938784188 -0.590519384 ----------------------------------------- Magnitude (a.u.) : 1.926104981 Magnitude (Debye) : 4.895769788 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.118624 0.011638 0.010599 Rotational constants in MHz : 3556.261488 348.908765 317.735601 Dipole components along the rotational axes: x,y,z [a.u.] : 1.605867 -1.063518 -0.000862 x,y,z [Debye]: 4.081790 -2.703248 -0.002192 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.9 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) : 402.258 9.468 7.944 5.683 382.892 22.215 5.216 22.358 365.776 Paramagnetic contribution to the shielding tensor (ppm): -400.929 17.280 6.566 103.503 -191.462 17.881 65.204 15.570 -201.121 Total shielding tensor (ppm): 1.329 26.748 14.510 109.187 191.430 40.096 70.420 37.929 164.655 Diagonalized sT*s matrix: sDSO 392.559 350.435 407.931 iso= 383.642 sPSO -405.573 -213.524 -174.415 iso= -264.504 --------------- --------------- --------------- Total -13.013 136.911 233.516 iso= 119.138 Orientation: X 0.8630188 0.0237538 0.5046131 Y -0.4289863 0.5619654 0.7072239 Z -0.2667759 -0.8268196 0.4951768 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.956 -3.381 -1.106 -4.557 245.224 18.831 -1.929 18.900 230.109 Paramagnetic contribution to the shielding tensor (ppm): -266.302 -33.832 -26.300 -58.920 -248.002 -69.100 -43.323 -68.419 -196.622 Total shielding tensor (ppm): -6.346 -37.213 -27.407 -63.477 -2.778 -50.269 -45.252 -49.519 33.487 Diagonalized sT*s matrix: sDSO 262.464 217.322 255.503 iso= 245.096 sPSO -232.562 -148.861 -329.503 iso= -236.975 --------------- --------------- --------------- Total 29.902 68.461 -74.000 iso= 8.121 Orientation: X 0.5619334 -0.0234896 -0.8268489 Y -0.6908194 -0.5631309 -0.4534888 Z -0.4549719 0.8260338 -0.3326692 -------------- Nucleus 2O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 410.428 -10.172 -5.578 -7.350 393.067 19.272 -3.774 19.149 377.401 Paramagnetic contribution to the shielding tensor (ppm): -651.817 45.537 16.519 55.697 -522.402 -266.068 23.453 -266.244 -310.086 Total shielding tensor (ppm): -241.390 35.365 10.941 48.347 -129.335 -246.797 19.678 -247.095 67.315 Diagonalized sT*s matrix: sDSO 400.887 364.465 415.544 iso= 393.632 sPSO -618.855 -129.427 -736.023 iso= -494.768 --------------- --------------- --------------- Total -217.968 235.038 -320.480 iso= -101.136 Orientation: X 0.8695785 0.0237720 -0.4932221 Y 0.3958291 0.5636012 0.7250332 Z 0.2952160 -0.8257049 0.4806858 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.993 -4.633 -2.336 -0.968 252.220 5.067 0.167 4.956 247.991 Paramagnetic contribution to the shielding tensor (ppm): -247.740 -38.232 -29.950 -31.595 -189.965 -55.477 -25.433 -55.695 -147.857 Total shielding tensor (ppm): 25.253 -42.865 -32.286 -32.563 62.256 -50.411 -25.266 -50.739 100.134 Diagonalized sT*s matrix: sDSO 263.644 264.908 244.652 iso= 257.735 sPSO -283.549 -192.612 -109.400 iso= -195.187 --------------- --------------- --------------- Total -19.905 72.296 135.252 iso= 62.548 Orientation: X 0.7910282 -0.6113042 -0.0241145 Y 0.4954589 0.6632508 -0.5609089 Z 0.3588800 0.4317470 0.8275262 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.227 -5.305 -2.578 -3.247 247.341 7.574 -1.176 7.515 241.094 Paramagnetic contribution to the shielding tensor (ppm): -289.894 -44.012 -35.344 -30.163 -220.132 -80.249 -25.893 -80.637 -158.447 Total shielding tensor (ppm): -19.667 -49.317 -37.922 -33.410 27.209 -72.675 -27.069 -73.122 82.646 Diagonalized sT*s matrix: sDSO 269.363 253.268 236.032 iso= 252.888 sPSO -242.879 -322.560 -103.034 iso= -222.825 --------------- --------------- --------------- Total 26.484 -69.293 132.998 iso= 30.063 Orientation: X 0.8479135 0.5295986 -0.0238313 Y -0.4499674 0.6951953 -0.5605648 Z -0.2803070 0.4860338 0.8277676 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.630 1.573 1.898 -0.697 250.713 7.462 0.354 7.535 244.702 Paramagnetic contribution to the shielding tensor (ppm): -302.196 -1.362 -7.861 0.718 -192.845 -81.980 -6.486 -82.014 -127.096 Total shielding tensor (ppm): -34.566 0.210 -5.963 0.022 57.868 -74.518 -6.133 -74.479 117.605 Diagonalized sT*s matrix: sDSO 255.704 267.729 239.612 iso= 254.348 sPSO -247.976 -302.676 -71.485 iso= -207.379 --------------- --------------- --------------- Total 7.728 -34.948 168.127 iso= 46.969 Orientation: X -0.0727010 0.9970363 -0.0251624 Y 0.8274599 0.0462128 -0.5596200 Z 0.5567986 0.0615058 0.8283673 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.629 -4.390 -2.164 -0.934 251.993 6.526 0.165 6.465 246.664 Paramagnetic contribution to the shielding tensor (ppm): -249.319 -17.163 -16.295 -24.150 -236.039 -96.234 -21.042 -96.073 -160.260 Total shielding tensor (ppm): 19.310 -21.553 -18.459 -25.084 15.954 -89.708 -20.877 -89.608 86.404 Diagonalized sT*s matrix: sDSO 268.424 256.571 242.291 iso= 255.762 sPSO -237.740 -313.174 -94.704 iso= -215.206 --------------- --------------- --------------- Total 30.684 -56.603 147.587 iso= 40.556 Orientation: X 0.8958628 0.4436073 -0.0253464 Y -0.3803810 0.7361950 -0.5597564 Z -0.2296521 0.5111062 0.8282695 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.331 1.823 2.247 3.849 254.805 14.434 3.630 14.309 243.381 Paramagnetic contribution to the shielding tensor (ppm): -233.201 32.843 17.774 28.060 -204.771 -77.957 14.450 -77.717 -140.236 Total shielding tensor (ppm): 34.129 34.666 20.021 31.909 50.034 -63.522 18.079 -63.409 103.145 Diagonalized sT*s matrix: sDSO 261.739 270.172 233.607 iso= 255.172 sPSO -281.129 -208.926 -88.154 iso= -192.736 --------------- --------------- --------------- Total -19.390 61.246 145.453 iso= 62.436 Orientation: X -0.6131771 0.7895216 -0.0258736 Y 0.6632781 0.4967888 -0.5596991 Z 0.4290408 0.3603561 0.8282919 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.969 -0.267 0.533 0.213 251.918 7.511 0.841 7.460 245.828 Paramagnetic contribution to the shielding tensor (ppm): -333.288 3.746 -3.638 -1.893 -217.034 -58.008 -7.363 -57.775 -170.474 Total shielding tensor (ppm): -69.319 3.479 -3.105 -1.681 34.884 -50.497 -6.523 -50.314 75.354 Diagonalized sT*s matrix: sDSO 256.969 263.969 240.777 iso= 253.905 sPSO -256.254 -333.313 -131.230 iso= -240.265 --------------- --------------- --------------- Total 0.715 -69.344 109.547 iso= 13.639 Orientation: X 0.0172381 0.9995538 -0.0243937 Y 0.8283736 -0.0279399 -0.5594788 Z 0.5599107 0.0105628 0.8284856 -------------- Nucleus 9O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 407.214 -2.286 -0.423 -10.987 384.693 9.763 -6.310 9.937 376.323 Paramagnetic contribution to the shielding tensor (ppm): -193.036 16.622 10.279 20.345 -232.048 -47.481 12.868 -47.373 -192.678 Total shielding tensor (ppm): 214.178 14.335 9.856 9.357 152.645 -37.718 6.557 -37.436 183.645 Diagonalized sT*s matrix: sDSO 394.117 369.786 404.328 iso= 389.410 sPSO -268.946 -160.999 -187.817 iso= -205.921 --------------- --------------- --------------- Total 125.171 208.787 216.511 iso= 183.490 Orientation: X 0.1684157 -0.0291023 0.9852864 Y -0.8191658 -0.5601079 0.1234767 Z -0.5482732 0.8279083 0.1181706 -------------- Nucleus 10C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.305 -4.607 -2.103 -4.499 254.360 10.987 -1.954 10.995 245.221 Paramagnetic contribution to the shielding tensor (ppm): -235.832 -16.038 -15.539 -13.769 -213.978 -90.869 -14.057 -90.952 -141.890 Total shielding tensor (ppm): 35.473 -20.645 -17.642 -18.268 40.382 -79.882 -16.011 -79.957 103.331 Diagonalized sT*s matrix: sDSO 259.700 273.320 237.866 iso= 256.962 sPSO -284.247 -227.411 -80.041 iso= -197.233 --------------- --------------- --------------- Total -24.547 45.909 157.824 iso= 59.729 Orientation: X 0.4510271 0.8921634 -0.0248819 Y 0.7332377 -0.3862899 -0.5595914 Z 0.5088586 -0.2341465 0.8283950 -------------- Nucleus 11C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.575 4.836 3.970 2.695 253.342 5.504 2.570 5.549 249.099 Paramagnetic contribution to the shielding tensor (ppm): -260.220 28.586 13.754 30.862 -225.155 -99.260 15.339 -99.286 -143.437 Total shielding tensor (ppm): 8.355 33.422 17.724 33.556 28.188 -93.756 17.910 -93.736 105.662 Diagonalized sT*s matrix: sDSO 269.975 255.756 245.286 iso= 257.006 sPSO -239.729 -312.251 -76.832 iso= -209.604 --------------- --------------- --------------- Total 30.246 -56.495 168.454 iso= 47.402 Orientation: X 0.8616623 -0.5068831 -0.0246491 Y 0.4082746 0.7212466 -0.5595669 Z 0.3014131 0.4720941 0.8284186 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.662 3.117 3.160 3.668 19.287 8.716 3.486 8.681 12.670 Paramagnetic contribution to the shielding tensor (ppm): -13.163 -1.674 -1.968 0.754 3.639 -8.526 -0.277 -8.572 10.307 Total shielding tensor (ppm): 30.499 1.443 1.192 4.422 22.925 0.190 3.209 0.109 22.977 Diagonalized sT*s matrix: sDSO 24.464 6.654 44.501 iso= 25.206 sPSO -2.874 16.164 -12.507 iso= 0.261 --------------- --------------- --------------- Total 21.589 22.818 31.994 iso= 25.467 Orientation: X 0.3484158 0.0215147 0.9370932 Y -0.7783267 0.5637257 0.2764431 Z -0.5223159 -0.8256818 0.2131564 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.532 1.713 1.114 1.990 37.430 1.905 1.314 1.914 35.991 Paramagnetic contribution to the shielding tensor (ppm): -4.650 -3.924 -2.401 -3.146 -13.975 -0.684 -1.921 -0.709 -13.598 Total shielding tensor (ppm): 28.882 -2.211 -1.287 -1.157 23.455 1.221 -0.607 1.206 22.393 Diagonalized sT*s matrix: sDSO 34.671 39.563 32.719 iso= 35.651 sPSO -13.074 -16.010 -3.139 iso= -10.741 --------------- --------------- --------------- Total 21.597 23.553 29.580 iso= 24.910 Orientation: X -0.0221903 0.3505812 -0.9362694 Y -0.5603866 0.7711893 0.3020494 Z 0.8279338 0.5313755 0.1793481 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.206 2.037 1.500 1.939 35.251 3.269 1.423 3.262 32.780 Paramagnetic contribution to the shielding tensor (ppm): -6.158 -5.035 -3.310 -3.702 -13.640 -2.650 -2.381 -2.680 -11.803 Total shielding tensor (ppm): 28.049 -2.997 -1.810 -1.763 21.610 0.619 -0.957 0.583 20.977 Diagonalized sT*s matrix: sDSO 30.522 38.755 32.960 iso= 34.079 sPSO -9.909 -17.841 -3.852 iso= -10.534 --------------- --------------- --------------- Total 20.614 20.914 29.109 iso= 23.545 Orientation: X 0.0237635 0.3730229 -0.9275178 Y 0.5574134 0.7652333 0.3220377 Z -0.8298949 0.5246636 0.1897433 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.306 3.353 2.269 4.207 36.830 3.820 2.836 3.799 34.014 Paramagnetic contribution to the shielding tensor (ppm): -3.624 -5.047 -3.209 -5.297 -14.096 -2.593 -3.374 -2.583 -12.343 Total shielding tensor (ppm): 27.682 -1.694 -0.939 -1.091 22.733 1.227 -0.538 1.216 21.670 Diagonalized sT*s matrix: sDSO 31.362 41.421 29.366 iso= 34.050 sPSO -10.496 -18.413 -1.155 iso= -10.021 --------------- --------------- --------------- Total 20.866 23.009 28.211 iso= 24.029 Orientation: X -0.0247758 0.3243391 -0.9456163 Y -0.5600709 0.7790180 0.2818714 Z 0.8280741 0.5365958 0.1623521 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.496 -5.643 -3.546 -5.830 33.864 6.153 -3.676 6.137 28.520 Paramagnetic contribution to the shielding tensor (ppm): -6.592 7.254 4.792 6.859 -9.543 -4.383 4.516 -4.350 -5.543 Total shielding tensor (ppm): 26.905 1.611 1.246 1.030 24.321 1.770 0.840 1.787 22.977 Diagonalized sT*s matrix: sDSO 24.489 42.808 28.584 iso= 31.960 sPSO -2.743 -18.390 -0.545 iso= -7.226 --------------- --------------- --------------- Total 21.746 24.418 28.039 iso= 24.734 Orientation: X -0.0243422 -0.5644125 -0.8251339 Y -0.5596183 0.6916335 -0.4565856 Z 0.8283929 0.4506457 -0.3326915 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.666 -7.534 -4.351 -7.957 28.027 13.148 -4.643 13.126 17.003 Paramagnetic contribution to the shielding tensor (ppm): -4.120 3.082 1.644 5.104 -0.756 -7.824 2.981 -7.856 5.797 Total shielding tensor (ppm): 29.546 -4.452 -2.707 -2.853 27.271 5.324 -1.661 5.270 22.799 Diagonalized sT*s matrix: sDSO 8.255 26.151 44.289 iso= 26.232 sPSO 11.026 -0.276 -9.829 iso= 0.307 --------------- --------------- --------------- Total 19.281 25.875 34.460 iso= 26.539 Orientation: X -0.0231856 0.7662162 -0.6421644 Y -0.5597423 0.5222688 0.6433692 Z 0.8283423 0.3743635 0.4167745 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.855 4.345 3.287 4.724 33.149 9.530 3.555 9.527 25.761 Paramagnetic contribution to the shielding tensor (ppm): -3.786 -5.732 -4.042 -5.750 -9.595 -7.865 -4.054 -7.874 -3.621 Total shielding tensor (ppm): 27.069 -1.387 -0.755 -1.027 23.554 1.665 -0.498 1.652 22.140 Diagonalized sT*s matrix: sDSO 19.229 42.438 28.098 iso= 29.922 sPSO 1.811 -18.391 -0.422 iso= -5.667 --------------- --------------- --------------- Total 21.040 24.047 27.676 iso= 24.254 Orientation: X -0.0256660 0.4114713 -0.9110613 Y -0.5591596 0.7495510 0.3542793 Z 0.8286626 0.5185216 0.2108402 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.886 -4.174 -2.856 -4.655 36.873 0.431 -3.160 0.447 36.173 Paramagnetic contribution to the shielding tensor (ppm): -7.340 6.074 4.385 5.896 -15.068 1.299 4.250 1.305 -15.658 Total shielding tensor (ppm): 27.546 1.900 1.530 1.241 21.805 1.730 1.090 1.752 20.516 Diagonalized sT*s matrix: sDSO 35.986 40.403 31.544 iso= 35.978 sPSO -16.686 -18.166 -3.214 iso= -12.689 --------------- --------------- --------------- Total 19.299 22.237 28.330 iso= 23.289 Orientation: X -0.0248615 -0.3647950 -0.9307559 Y -0.5599024 0.7763963 -0.2893407 Z 0.8281855 0.5139390 -0.2235519 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 119.138 171.567 1 C 8.121 -123.181 2 O -101.136 -329.015 3 C 62.548 109.056 4 C 30.063 154.402 5 C 46.969 181.737 6 C 40.556 160.547 7 C 62.436 124.526 8 C 13.639 143.862 9 O 183.490 49.531 10 C 59.729 147.143 11 C 47.402 181.578 12 H 25.467 9.791 13 H 24.910 7.005 14 H 23.545 8.345 15 H 24.029 6.274 16 H 24.734 4.957 17 H 26.539 11.882 18 H 24.254 5.133 19 H 23.289 7.562 NMR shielding tensor and spin rotation calculation done in 3.0 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 ... 185.695 sec (= 3.095 min) Startup calculation ... 5.669 sec (= 0.094 min) 3.1 % SCF iterations ... 89.847 sec (= 1.497 min) 48.4 % Property integrals ... 77.949 sec (= 1.299 min) 42.0 % SCF Response ... 8.191 sec (= 0.137 min) 4.4 % Property calculations ... 4.039 sec (= 0.067 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 6 seconds 628 msec