***************** * 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 11:55:36 2026 * Host name: algochem-pc1 * Process ID: 23193 * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid *********************************** *************************************** 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 3.831538 0.471754 0.491151 C 3.409389 -0.635586 -0.186110 O 4.190706 -1.462759 -0.631366 C 1.943132 -0.724596 -0.319813 C 1.076805 0.196920 0.175338 C -0.383266 0.177722 0.083464 C -1.103273 -0.858370 -0.561458 C -2.499357 -0.828116 -0.620812 C -3.212312 0.235907 -0.038617 C -2.515879 1.270760 0.604327 C -1.116894 1.240289 0.663839 H 4.809533 0.399303 0.502442 H 1.607338 -1.618686 -0.865903 H 1.510874 1.060058 0.707656 H -0.559402 -1.696886 -1.020930 H -3.041787 -1.641738 -1.125952 H -4.311640 0.255736 -0.087669 H -3.066449 2.106465 1.062208 H -0.569054 2.051823 1.168206 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240557 0.891486 0.928141 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109 3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359 4 C 6.0000 0 12.011 2.034867 0.372125 0.331341 5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724 6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002 7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165 8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976 9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013 10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474 11 H 1.0000 0 1.008 9.088700 0.754573 0.949478 12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278 15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741 16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670 17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364952056272 0.00000000 0.00000000 O 2 1 0 1.221852827453 122.15814113 0.00000000 C 2 1 3 1.475028427644 113.66383850 180.00172667 C 4 2 1 1.358266808100 124.05858370 0.04708837 C 5 4 2 1.463084659246 127.20799731 180.01431643 C 6 5 4 1.416976040234 123.04226176 0.21860806 C 7 6 5 1.397672614344 120.73394800 179.99580996 C 8 7 6 1.406911793461 120.32957553 0.00000000 C 9 8 7 1.403323427523 119.72308268 0.00000000 C 10 9 8 1.400581732785 119.94261192 0.00000000 H 1 2 3 0.980739952335 104.72576778 0.00000000 H 4 2 1 1.100167635697 113.41823865 180.02270367 H 5 4 2 1.103080031969 117.11697449 0.02381825 H 7 6 5 1.100008757093 119.75282197 0.00000000 H 8 7 6 1.100625950714 119.72029338 180.00188438 H 9 8 7 1.100600444998 120.08926145 180.00096634 H 10 9 8 1.100538587277 120.15359724 180.00491277 H 11 10 9 1.101409174397 120.01719070 180.00389635 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579385572287 0.00000000 0.00000000 O 2 1 0 2.308967219843 122.15814113 0.00000000 C 2 1 3 2.787399767996 113.66383850 180.00172667 C 4 2 1 2.566752284104 124.05858370 0.04708837 C 5 4 2 2.764829316716 127.20799731 180.01431643 C 6 5 4 2.677696654370 123.04226176 0.21860806 C 7 6 5 2.641218465992 120.73394800 179.99580996 C 8 7 6 2.658677984225 120.32957553 0.00000000 C 9 8 7 2.651896955334 119.72308268 0.00000000 C 10 9 8 2.646715903136 119.94261192 0.00000000 H 1 2 3 1.853329918509 104.72576778 0.00000000 H 4 2 1 2.079015532872 113.41823865 180.02270367 H 5 4 2 2.084519164219 117.11697449 0.02381825 H 7 6 5 2.078715295821 119.75282197 0.00000000 H 8 7 6 2.079881622735 119.72029338 180.00188438 H 9 8 7 2.079833423917 120.08926145 180.00096634 H 10 9 8 2.079716529766 120.15359724 180.00491277 H 11 10 9 2.081361700998 120.01719070 180.00389635 --------------------- 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 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 --------------------------------- 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 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 --------------------------------- 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 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 ---------------------------------- 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 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 --------------------------------- 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 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 ************************************************************ * 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 ... 19 Number of basis functions ... 1056 Number of shells ... 308 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 ... 4700 # of shells in Aux-J ... 1068 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4700 # of shells in Aux-JK ... 1068 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4700 # of shells in Aux-C ... 1068 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 308 => 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 ... 47586 Shell pairs after pre-screening ... 34585 Total number of primitive shell pairs ... 119906 Primitive shell pairs kept ... 63320 la=0 lb=0: 3126 shell pairs la=1 lb=0: 7970 shell pairs la=1 lb=1: 5043 shell pairs la=2 lb=0: 4017 shell pairs la=2 lb=1: 5024 shell pairs la=2 lb=2: 1288 shell pairs la=3 lb=0: 1944 shell pairs la=3 lb=1: 2380 shell pairs la=3 lb=2: 1184 shell pairs la=3 lb=3: 286 shell pairs la=4 lb=0: 724 shell pairs la=4 lb=1: 893 shell pairs la=4 lb=2: 454 shell pairs la=4 lb=3: 207 shell pairs la=4 lb=4: 45 shell pairs Checking whether 4 symmetric matrices of dimension 1056 fit in memory :Max Core in MB = 4096.00 MB in use = 51.90 MB left = 4044.10 MB needed = 17.03 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.889e-06 Time for diagonalization ... 0.082 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.072 sec Total time needed ... 0.160 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 ... 96548 Total number of batches ... 1519 Average number of points per batch ... 63 Average number of grid points per atom ... 5081 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 98.4 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 .... 4700 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 1056 Nuclear Repulsion ENuc .... 525.7774377094 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 ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 77.996999580 EX = -64.618080263 EC = -2.584533983 EX+EC = -67.202614246 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 91.7 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 -498.2631524302680646 0.00e+00 1.09e-03 4.35e-02 2.80e-01 0.700 5.5 2 -498.3942142249834433 -1.31e-01 7.72e-04 2.78e-02 8.75e-02 0.700 4.5 ***Turning on AO-DIIS*** 3 -498.4375471269063382 -4.33e-02 5.04e-04 1.51e-02 2.67e-02 0.700 5.3 4 -498.4657304358936472 -2.82e-02 1.15e-03 3.15e-02 1.47e-02 0.000 4.7 5 -498.5294213848462732 -6.37e-02 1.47e-04 2.98e-03 6.48e-03 0.000 4.8 6 -498.5299340428257437 -5.13e-04 7.55e-05 2.03e-03 3.66e-03 0.000 4.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -498.5299745179447655 -4.05e-05 3.46e-05 9.72e-04 2.33e-03 4.9 *** Restarting incremental Fock matrix formation *** 8 -498.5299848357215069 -1.03e-05 2.73e-05 7.41e-04 1.41e-04 5.4 9 -498.5299833844260320 1.45e-06 7.14e-06 1.23e-04 3.29e-04 4.2 10 -498.5299860003267440 -2.62e-06 6.58e-06 1.67e-04 6.39e-05 4.3 11 -498.5299857463073749 2.54e-07 2.23e-06 4.65e-05 1.03e-04 4.1 12 -498.5299861369846894 -3.91e-07 2.31e-06 4.47e-05 2.34e-05 3.9 13 -498.5299860422410347 9.47e-08 1.11e-06 2.66e-05 5.58e-05 3.9 14 -498.5299861224050346 -8.02e-08 2.06e-06 5.23e-05 5.51e-06 3.8 15 -498.5299861974706346 -7.51e-08 8.19e-07 1.66e-05 9.91e-06 3.8 16 -498.5299860933812397 1.04e-07 2.15e-06 5.69e-05 1.76e-06 3.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -498.52998609302426 Eh -13565.69059 eV Components: Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV Electronic Energy : -1024.30742380244692 Eh -27872.82203 eV One Electron Energy: -1717.94621972101481 Eh -46747.69325 eV Two Electron Energy: 693.63879591856778 Eh 18874.87122 eV Virial components: Potential Energy : -994.69498371058387 Eh -27067.02657 eV Kinetic Energy : 496.16499761755961 Eh 13501.33598 eV Virial Ratio : 2.00476653630712 DFT components: N(Alpha) : 39.000036427662 electrons N(Beta) : 39.000036427662 electrons N(Total) : 78.000072855325 electrons E(X) : -66.453210628969 Eh E(C) : -2.597868812925 Eh E(XC) : -69.051079441894 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0409e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.6902e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1504e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3328e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7588e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.7232e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.928612 -515.0737 1 2.0000 -18.869238 -513.4581 2 2.0000 -10.113387 -275.1992 3 2.0000 -10.024272 -272.7743 4 2.0000 -10.021654 -272.7031 5 2.0000 -10.013942 -272.4932 6 2.0000 -10.013628 -272.4847 7 2.0000 -10.013385 -272.4781 8 2.0000 -10.012086 -272.4427 9 2.0000 -10.011689 -272.4319 10 2.0000 -10.011602 -272.4295 11 2.0000 -1.030326 -28.0366 12 2.0000 -0.942163 -25.6376 13 2.0000 -0.813095 -22.1254 14 2.0000 -0.755817 -20.5668 15 2.0000 -0.705867 -19.2076 16 2.0000 -0.699253 -19.0276 17 2.0000 -0.616206 -16.7678 18 2.0000 -0.575635 -15.6638 19 2.0000 -0.555849 -15.1254 20 2.0000 -0.530843 -14.4450 21 2.0000 -0.485384 -13.2080 22 2.0000 -0.454967 -12.3803 23 2.0000 -0.441175 -12.0050 24 2.0000 -0.426805 -11.6140 25 2.0000 -0.410741 -11.1768 26 2.0000 -0.402523 -10.9532 27 2.0000 -0.400047 -10.8858 28 2.0000 -0.393435 -10.7059 29 2.0000 -0.356263 -9.6944 30 2.0000 -0.354437 -9.6447 31 2.0000 -0.352608 -9.5950 32 2.0000 -0.327680 -8.9166 33 2.0000 -0.316782 -8.6201 34 2.0000 -0.291514 -7.9325 35 2.0000 -0.281964 -7.6726 36 2.0000 -0.247041 -6.7223 37 2.0000 -0.237695 -6.4680 38 2.0000 -0.224358 -6.1051 39 0.0000 -0.105538 -2.8718 40 0.0000 -0.054738 -1.4895 41 0.0000 -0.027506 -0.7485 42 0.0000 -0.009743 -0.2651 43 0.0000 -0.003839 -0.1045 44 0.0000 0.005816 0.1583 45 0.0000 0.019276 0.5245 46 0.0000 0.029252 0.7960 47 0.0000 0.034041 0.9263 48 0.0000 0.040530 1.1029 49 0.0000 0.046027 1.2525 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.365190 1 C : 0.495424 2 O : -0.433886 3 C : -0.279116 4 C : 0.053863 5 C : -0.014298 6 C : -0.070349 7 C : -0.109059 8 C : -0.110634 9 C : -0.139127 10 C : -0.079985 11 H : 0.287577 12 H : 0.095435 13 H : 0.098535 14 H : 0.107925 15 H : 0.109018 16 H : 0.126666 17 H : 0.115103 18 H : 0.112095 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.745125 s : 3.745125 pz : 1.673971 p : 4.583771 px : 1.357039 py : 1.552761 dz2 : 0.007043 d : 0.033220 dxz : 0.002330 dyz : 0.007349 dx2y2 : 0.011466 dxy : 0.005031 f0 : 0.000277 f : 0.002810 f+1 : 0.000315 f-1 : 0.000569 f+2 : 0.000425 f-2 : 0.000418 f+3 : 0.000566 f-3 : 0.000240 g0 : 0.000026 g : 0.000264 g+1 : 0.000006 g-1 : 0.000026 g+2 : 0.000039 g-2 : 0.000014 g+3 : 0.000044 g-3 : 0.000024 g+4 : 0.000053 g-4 : 0.000032 1 C s : 3.053003 s : 3.053003 pz : 0.739261 p : 2.198220 px : 0.784115 py : 0.674843 dz2 : 0.034548 d : 0.235399 dxz : 0.037330 dyz : 0.049247 dx2y2 : 0.069098 dxy : 0.045175 f0 : 0.000840 f : 0.016438 f+1 : 0.001628 f-1 : 0.002714 f+2 : 0.002730 f-2 : 0.001886 f+3 : 0.002401 f-3 : 0.004240 g0 : 0.000152 g : 0.001516 g+1 : 0.000068 g-1 : 0.000094 g+2 : 0.000074 g-2 : 0.000195 g+3 : 0.000216 g-3 : 0.000212 g+4 : 0.000233 g-4 : 0.000273 2 O s : 3.760469 s : 3.760469 pz : 1.465590 p : 4.625301 px : 1.625890 py : 1.533821 dz2 : 0.006717 d : 0.043492 dxz : 0.007850 dyz : 0.007794 dx2y2 : 0.008625 dxy : 0.012507 f0 : 0.000411 f : 0.004251 f+1 : 0.000407 f-1 : 0.000435 f+2 : 0.000252 f-2 : 0.001042 f+3 : 0.000926 f-3 : 0.000778 g0 : 0.000034 g : 0.000373 g+1 : 0.000029 g-1 : 0.000032 g+2 : 0.000001 g-2 : 0.000058 g+3 : 0.000056 g-3 : 0.000054 g+4 : 0.000066 g-4 : 0.000044 3 C s : 3.309406 s : 3.309406 pz : 0.999984 p : 2.882315 px : 0.882866 py : 0.999464 dz2 : 0.010557 d : 0.079136 dxz : 0.016497 dyz : 0.009338 dx2y2 : 0.023135 dxy : 0.019608 f0 : 0.001132 f : 0.007689 f+1 : 0.000739 f-1 : 0.000659 f+2 : 0.001084 f-2 : 0.001040 f+3 : 0.001346 f-3 : 0.001688 g0 : 0.000046 g : 0.000570 g+1 : 0.000042 g-1 : 0.000021 g+2 : 0.000020 g-2 : 0.000060 g+3 : 0.000100 g-3 : 0.000058 g+4 : 0.000109 g-4 : 0.000113 4 C s : 3.236611 s : 3.236611 pz : 0.895618 p : 2.636024 px : 0.812843 py : 0.927563 dz2 : 0.005502 d : 0.064969 dxz : 0.022802 dyz : 0.008711 dx2y2 : 0.009194 dxy : 0.018760 f0 : 0.001015 f : 0.007964 f+1 : 0.000756 f-1 : 0.000646 f+2 : 0.001196 f-2 : 0.000973 f+3 : 0.001286 f-3 : 0.002092 g0 : 0.000044 g : 0.000569 g+1 : 0.000044 g-1 : 0.000021 g+2 : 0.000021 g-2 : 0.000069 g+3 : 0.000106 g-3 : 0.000046 g+4 : 0.000105 g-4 : 0.000113 5 C s : 3.346736 s : 3.346736 pz : 0.907974 p : 2.560358 px : 0.806174 py : 0.846210 dz2 : 0.018017 d : 0.095391 dxz : 0.022469 dyz : 0.008204 dx2y2 : 0.024534 dxy : 0.022168 f0 : 0.000900 f : 0.011133 f+1 : 0.000999 f-1 : 0.001525 f+2 : 0.001775 f-2 : 0.001283 f+3 : 0.001743 f-3 : 0.002909 g0 : 0.000045 g : 0.000680 g+1 : 0.000046 g-1 : 0.000032 g+2 : 0.000031 g-2 : 0.000093 g+3 : 0.000123 g-3 : 0.000063 g+4 : 0.000122 g-4 : 0.000125 6 C s : 3.229320 s : 3.229320 pz : 0.935852 p : 2.756612 px : 0.869666 py : 0.951094 dz2 : 0.010545 d : 0.075131 dxz : 0.021833 dyz : 0.005593 dx2y2 : 0.011196 dxy : 0.025964 f0 : 0.001074 f : 0.008709 f+1 : 0.000840 f-1 : 0.000917 f+2 : 0.001612 f-2 : 0.000755 f+3 : 0.001317 f-3 : 0.002193 g0 : 0.000032 g : 0.000577 g+1 : 0.000059 g-1 : 0.000023 g+2 : 0.000038 g-2 : 0.000045 g+3 : 0.000118 g-3 : 0.000034 g+4 : 0.000110 g-4 : 0.000118 7 C s : 3.191358 s : 3.191358 pz : 0.953962 p : 2.832904 px : 0.912556 py : 0.966386 dz2 : 0.007801 d : 0.075389 dxz : 0.021027 dyz : 0.010857 dx2y2 : 0.012153 dxy : 0.023551 f0 : 0.001090 f : 0.008810 f+1 : 0.000810 f-1 : 0.000935 f+2 : 0.001574 f-2 : 0.000817 f+3 : 0.001334 f-3 : 0.002251 g0 : 0.000039 g : 0.000598 g+1 : 0.000055 g-1 : 0.000023 g+2 : 0.000039 g-2 : 0.000046 g+3 : 0.000124 g-3 : 0.000031 g+4 : 0.000118 g-4 : 0.000123 8 C s : 3.221583 s : 3.221583 pz : 0.914615 p : 2.806889 px : 1.008402 py : 0.883873 dz2 : 0.018084 d : 0.072842 dxz : 0.008821 dyz : 0.010265 dx2y2 : 0.023655 dxy : 0.012018 f0 : 0.000595 f : 0.008730 f+1 : 0.000951 f-1 : 0.001445 f+2 : 0.001162 f-2 : 0.001483 f+3 : 0.001231 f-3 : 0.001862 g0 : 0.000043 g : 0.000589 g+1 : 0.000020 g-1 : 0.000035 g+2 : 0.000023 g-2 : 0.000100 g+3 : 0.000107 g-3 : 0.000063 g+4 : 0.000114 g-4 : 0.000085 9 C s : 3.209269 s : 3.209269 pz : 0.947311 p : 2.842479 px : 0.929331 py : 0.965838 dz2 : 0.009410 d : 0.077956 dxz : 0.021225 dyz : 0.009621 dx2y2 : 0.012386 dxy : 0.025313 f0 : 0.001043 f : 0.008824 f+1 : 0.000864 f-1 : 0.000981 f+2 : 0.001640 f-2 : 0.000798 f+3 : 0.001301 f-3 : 0.002197 g0 : 0.000034 g : 0.000598 g+1 : 0.000058 g-1 : 0.000026 g+2 : 0.000041 g-2 : 0.000047 g+3 : 0.000121 g-3 : 0.000035 g+4 : 0.000116 g-4 : 0.000120 10 C s : 3.216838 s : 3.216838 pz : 0.940059 p : 2.774112 px : 0.884472 py : 0.949582 dz2 : 0.008413 d : 0.079642 dxz : 0.023535 dyz : 0.008243 dx2y2 : 0.012076 dxy : 0.027375 f0 : 0.001118 f : 0.008815 f+1 : 0.000791 f-1 : 0.000895 f+2 : 0.001544 f-2 : 0.000849 f+3 : 0.001367 f-3 : 0.002251 g0 : 0.000038 g : 0.000578 g+1 : 0.000054 g-1 : 0.000023 g+2 : 0.000036 g-2 : 0.000046 g+3 : 0.000119 g-3 : 0.000031 g+4 : 0.000113 g-4 : 0.000119 11 H s : 0.626683 s : 0.626683 pz : 0.030309 p : 0.076336 px : 0.020528 py : 0.025499 dz2 : 0.000433 d : 0.009079 dxz : 0.003787 dyz : 0.000290 dx2y2 : 0.001102 dxy : 0.003468 f0 : 0.000025 f : 0.000326 f+1 : 0.000073 f-1 : 0.000005 f+2 : 0.000045 f-2 : 0.000001 f+3 : 0.000116 f-3 : 0.000060 12 H s : 0.848534 s : 0.848534 pz : 0.017664 p : 0.050275 px : 0.014422 py : 0.018189 dz2 : 0.000920 d : 0.005669 dxz : 0.000638 dyz : 0.001465 dx2y2 : 0.001176 dxy : 0.001470 f0 : 0.000018 f : 0.000086 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000025 f-2 : 0.000019 f+3 : 0.000018 f-3 : 0.000003 13 H s : 0.845797 s : 0.845797 pz : 0.015427 p : 0.049763 px : 0.017544 py : 0.016792 dz2 : 0.000852 d : 0.005820 dxz : 0.000755 dyz : 0.001325 dx2y2 : 0.001346 dxy : 0.001542 f0 : 0.000019 f : 0.000085 f+1 : -0.000000 f-1 : 0.000001 f+2 : 0.000013 f-2 : 0.000030 f+3 : 0.000025 f-3 : -0.000002 14 H s : 0.837484 s : 0.837484 pz : 0.016501 p : 0.049258 px : 0.015981 py : 0.016777 dz2 : 0.000741 d : 0.005249 dxz : 0.000637 dyz : 0.001237 dx2y2 : 0.001344 dxy : 0.001289 f0 : 0.000019 f : 0.000083 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000005 f-2 : 0.000033 f+3 : 0.000031 f-3 : -0.000004 15 H s : 0.839317 s : 0.839317 pz : 0.017219 p : 0.046581 px : 0.012261 py : 0.017100 dz2 : 0.000751 d : 0.005005 dxz : 0.000668 dyz : 0.001220 dx2y2 : 0.001193 dxy : 0.001173 f0 : 0.000018 f : 0.000080 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000004 f-2 : 0.000037 f+3 : 0.000026 f-3 : -0.000004 16 H s : 0.822577 s : 0.822577 pz : 0.015135 p : 0.045663 px : 0.018758 py : 0.011770 dz2 : 0.000604 d : 0.005013 dxz : 0.001315 dyz : 0.000077 dx2y2 : 0.001548 dxy : 0.001469 f0 : -0.000001 f : 0.000080 f+1 : 0.000033 f-1 : -0.000000 f+2 : -0.000001 f-2 : 0.000000 f+3 : 0.000056 f-3 : -0.000007 17 H s : 0.833471 s : 0.833471 pz : 0.016876 p : 0.046344 px : 0.012228 py : 0.017240 dz2 : 0.000724 d : 0.005002 dxz : 0.000603 dyz : 0.001198 dx2y2 : 0.001229 dxy : 0.001247 f0 : 0.000018 f : 0.000080 f+1 : -0.000001 f-1 : 0.000000 f+2 : 0.000004 f-2 : 0.000033 f+3 : 0.000030 f-3 : -0.000004 18 H s : 0.835871 s : 0.835871 pz : 0.016928 p : 0.046818 px : 0.013622 py : 0.016268 dz2 : 0.000764 d : 0.005133 dxz : 0.000673 dyz : 0.001211 dx2y2 : 0.001279 dxy : 0.001207 f0 : 0.000019 f : 0.000082 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000004 f-2 : 0.000037 f+3 : 0.000026 f-3 : -0.000003 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.579516 1 C : -0.616417 2 O : 0.246404 3 C : 0.093380 4 C : 0.111821 5 C : -0.093731 6 C : 0.109342 7 C : 0.086344 8 C : 0.090247 9 C : 0.084529 10 C : 0.105681 11 H : -0.320113 12 H : -0.072051 13 H : -0.061922 14 H : -0.068177 15 H : -0.069408 16 H : -0.070475 17 H : -0.069980 18 H : -0.064988 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.024065 s : 3.024065 pz : 1.455194 p : 4.195688 px : 1.313967 py : 1.426527 dz2 : 0.028049 d : 0.179702 dxz : 0.017309 dyz : 0.037942 dx2y2 : 0.059053 dxy : 0.037348 f0 : 0.001030 f : 0.019733 f+1 : 0.001704 f-1 : 0.002747 f+2 : 0.003342 f-2 : 0.002401 f+3 : 0.004602 f-3 : 0.003906 g0 : 0.000135 g : 0.001296 g+1 : 0.000111 g-1 : 0.000112 g+2 : 0.000185 g-2 : 0.000063 g+3 : 0.000137 g-3 : 0.000235 g+4 : 0.000237 g-4 : 0.000081 1 C s : 2.569039 s : 2.569039 pz : 0.755471 p : 2.614493 px : 0.986730 py : 0.872292 dz2 : 0.164987 d : 1.217761 dxz : 0.180624 dyz : 0.223666 dx2y2 : 0.362024 dxy : 0.286459 f0 : 0.014230 f : 0.199845 f+1 : 0.018330 f-1 : 0.018706 f+2 : 0.030210 f-2 : 0.030709 f+3 : 0.035704 f-3 : 0.051956 g0 : 0.002188 g : 0.015280 g+1 : 0.001040 g-1 : 0.001391 g+2 : 0.000689 g-2 : 0.001653 g+3 : 0.002161 g-3 : 0.002472 g+4 : 0.001596 g-4 : 0.002089 2 O s : 3.247984 s : 3.247984 pz : 1.349000 p : 4.339090 px : 1.531685 py : 1.458405 dz2 : 0.018466 d : 0.145890 dxz : 0.020513 dyz : 0.026400 dx2y2 : 0.039911 dxy : 0.040601 f0 : 0.001513 f : 0.018780 f+1 : 0.001587 f-1 : 0.001751 f+2 : 0.002062 f-2 : 0.003691 f+3 : 0.003686 f-3 : 0.004491 g0 : 0.000141 g : 0.001851 g+1 : 0.000112 g-1 : 0.000132 g+2 : 0.000012 g-2 : 0.000245 g+3 : 0.000314 g-3 : 0.000264 g+4 : 0.000279 g-4 : 0.000353 3 C s : 2.561901 s : 2.561901 pz : 0.854213 p : 2.788101 px : 0.976875 py : 0.957013 dz2 : 0.047501 d : 0.502107 dxz : 0.084397 dyz : 0.070553 dx2y2 : 0.170473 dxy : 0.129183 f0 : 0.005000 f : 0.051591 f+1 : 0.005912 f-1 : 0.001886 f+2 : 0.008259 f-2 : 0.006193 f+3 : 0.010646 f-3 : 0.013695 g0 : 0.000364 g : 0.002920 g+1 : 0.000335 g-1 : 0.000182 g+2 : 0.000136 g-2 : 0.000211 g+3 : 0.000471 g-3 : 0.000326 g+4 : 0.000380 g-4 : 0.000515 4 C s : 2.554063 s : 2.554063 pz : 0.797813 p : 2.724416 px : 0.990375 py : 0.936228 dz2 : 0.048373 d : 0.551961 dxz : 0.118028 dyz : 0.066088 dx2y2 : 0.162021 dxy : 0.157450 f0 : 0.005060 f : 0.054778 f+1 : 0.006442 f-1 : 0.002155 f+2 : 0.008336 f-2 : 0.006902 f+3 : 0.010601 f-3 : 0.015281 g0 : 0.000359 g : 0.002961 g+1 : 0.000398 g-1 : 0.000170 g+2 : 0.000114 g-2 : 0.000275 g+3 : 0.000503 g-3 : 0.000240 g+4 : 0.000349 g-4 : 0.000553 5 C s : 2.546804 s : 2.546804 pz : 0.844693 p : 2.771920 px : 0.975042 py : 0.952185 dz2 : 0.090343 d : 0.699678 dxz : 0.121522 dyz : 0.101365 dx2y2 : 0.200478 dxy : 0.185970 f0 : 0.005428 f : 0.071963 f+1 : 0.007369 f-1 : 0.005608 f+2 : 0.012342 f-2 : 0.008629 f+3 : 0.010839 f-3 : 0.021747 g0 : 0.000409 g : 0.003366 g+1 : 0.000363 g-1 : 0.000182 g+2 : 0.000147 g-2 : 0.000339 g+3 : 0.000486 g-3 : 0.000472 g+4 : 0.000483 g-4 : 0.000485 6 C s : 2.547051 s : 2.547051 pz : 0.819398 p : 2.744960 px : 1.001403 py : 0.924158 dz2 : 0.053492 d : 0.539661 dxz : 0.112499 dyz : 0.062392 dx2y2 : 0.138677 dxy : 0.172601 f0 : 0.005561 f : 0.056097 f+1 : 0.005125 f-1 : 0.003696 f+2 : 0.009930 f-2 : 0.006142 f+3 : 0.009584 f-3 : 0.016058 g0 : 0.000282 g : 0.002890 g+1 : 0.000402 g-1 : 0.000202 g+2 : 0.000159 g-2 : 0.000250 g+3 : 0.000519 g-3 : 0.000252 g+4 : 0.000352 g-4 : 0.000471 7 C s : 2.554122 s : 2.554122 pz : 0.826520 p : 2.756812 px : 0.998129 py : 0.932163 dz2 : 0.049060 d : 0.543980 dxz : 0.111652 dyz : 0.065357 dx2y2 : 0.143050 dxy : 0.174860 f0 : 0.005408 f : 0.055855 f+1 : 0.005222 f-1 : 0.003615 f+2 : 0.009752 f-2 : 0.005857 f+3 : 0.009333 f-3 : 0.016669 g0 : 0.000303 g : 0.002887 g+1 : 0.000391 g-1 : 0.000182 g+2 : 0.000173 g-2 : 0.000248 g+3 : 0.000522 g-3 : 0.000228 g+4 : 0.000366 g-4 : 0.000474 8 C s : 2.556311 s : 2.556311 pz : 0.825269 p : 2.750983 px : 0.981691 py : 0.944023 dz2 : 0.081172 d : 0.544007 dxz : 0.056331 dyz : 0.101079 dx2y2 : 0.185951 dxy : 0.119474 f0 : 0.003252 f : 0.055594 f+1 : 0.006735 f-1 : 0.005258 f+2 : 0.008040 f-2 : 0.008709 f+3 : 0.009816 f-3 : 0.013784 g0 : 0.000429 g : 0.002858 g+1 : 0.000210 g-1 : 0.000185 g+2 : 0.000166 g-2 : 0.000313 g+3 : 0.000369 g-3 : 0.000498 g+4 : 0.000494 g-4 : 0.000193 9 C s : 2.554390 s : 2.554390 pz : 0.829279 p : 2.760256 px : 0.997805 py : 0.933173 dz2 : 0.053206 d : 0.542158 dxz : 0.112156 dyz : 0.062600 dx2y2 : 0.141867 dxy : 0.172329 f0 : 0.005501 f : 0.055779 f+1 : 0.005007 f-1 : 0.003771 f+2 : 0.010107 f-2 : 0.005871 f+3 : 0.009437 f-3 : 0.016084 g0 : 0.000291 g : 0.002888 g+1 : 0.000395 g-1 : 0.000209 g+2 : 0.000167 g-2 : 0.000232 g+3 : 0.000520 g-3 : 0.000264 g+4 : 0.000349 g-4 : 0.000462 10 C s : 2.549114 s : 2.549114 pz : 0.817288 p : 2.741498 px : 1.002046 py : 0.922164 dz2 : 0.049504 d : 0.544697 dxz : 0.113781 dyz : 0.064747 dx2y2 : 0.141869 dxy : 0.174798 f0 : 0.005448 f : 0.056124 f+1 : 0.005364 f-1 : 0.003514 f+2 : 0.009499 f-2 : 0.006195 f+3 : 0.009471 f-3 : 0.016633 g0 : 0.000298 g : 0.002886 g+1 : 0.000398 g-1 : 0.000178 g+2 : 0.000162 g-2 : 0.000261 g+3 : 0.000512 g-3 : 0.000222 g+4 : 0.000379 g-4 : 0.000475 11 H s : 0.651789 s : 0.651789 pz : 0.119092 p : 0.468488 px : 0.234763 py : 0.114633 dz2 : 0.016336 d : 0.189280 dxz : 0.061734 dyz : 0.001491 dx2y2 : 0.048050 dxy : 0.061669 f0 : 0.001365 f : 0.010556 f+1 : 0.001294 f-1 : 0.000216 f+2 : 0.002260 f-2 : 0.000043 f+3 : 0.002164 f-3 : 0.003214 12 H s : 0.765782 s : 0.765782 pz : 0.077116 p : 0.239643 px : 0.062220 py : 0.100308 dz2 : 0.011713 d : 0.064904 dxz : 0.006737 dyz : 0.016210 dx2y2 : 0.014935 dxy : 0.015309 f0 : 0.000116 f : 0.001722 f+1 : 0.000054 f-1 : 0.000421 f+2 : 0.000291 f-2 : 0.000287 f+3 : 0.000246 f-3 : 0.000307 13 H s : 0.754769 s : 0.754769 pz : 0.071247 p : 0.240760 px : 0.072071 py : 0.097442 dz2 : 0.010427 d : 0.064704 dxz : 0.007404 dyz : 0.015312 dx2y2 : 0.016390 dxy : 0.015172 f0 : 0.000114 f : 0.001690 f+1 : 0.000075 f-1 : 0.000339 f+2 : 0.000287 f-2 : 0.000296 f+3 : 0.000235 f-3 : 0.000344 14 H s : 0.765404 s : 0.765404 pz : 0.070715 p : 0.237565 px : 0.074443 py : 0.092408 dz2 : 0.009489 d : 0.063504 dxz : 0.007897 dyz : 0.013787 dx2y2 : 0.017239 dxy : 0.015092 f0 : 0.000109 f : 0.001704 f+1 : 0.000127 f-1 : 0.000287 f+2 : 0.000237 f-2 : 0.000293 f+3 : 0.000267 f-3 : 0.000384 15 H s : 0.775040 s : 0.775040 pz : 0.073887 p : 0.229941 px : 0.065839 py : 0.090214 dz2 : 0.010110 d : 0.062739 dxz : 0.008407 dyz : 0.013513 dx2y2 : 0.016368 dxy : 0.014342 f0 : 0.000106 f : 0.001688 f+1 : 0.000134 f-1 : 0.000292 f+2 : 0.000259 f-2 : 0.000298 f+3 : 0.000249 f-3 : 0.000349 16 H s : 0.776092 s : 0.776092 pz : 0.059524 p : 0.230103 px : 0.117659 py : 0.052920 dz2 : 0.005605 d : 0.062594 dxz : 0.019209 dyz : 0.000208 dx2y2 : 0.016719 dxy : 0.020853 f0 : 0.000199 f : 0.001686 f+1 : 0.000209 f-1 : 0.000035 f+2 : 0.000337 f-2 : 0.000009 f+3 : 0.000354 f-3 : 0.000543 17 H s : 0.775326 s : 0.775326 pz : 0.071554 p : 0.230226 px : 0.066430 py : 0.092242 dz2 : 0.009427 d : 0.062740 dxz : 0.007780 dyz : 0.013575 dx2y2 : 0.016991 dxy : 0.014968 f0 : 0.000108 f : 0.001688 f+1 : 0.000127 f-1 : 0.000283 f+2 : 0.000230 f-2 : 0.000292 f+3 : 0.000268 f-3 : 0.000381 18 H s : 0.768311 s : 0.768311 pz : 0.073863 p : 0.231765 px : 0.067935 py : 0.089967 dz2 : 0.010113 d : 0.063216 dxz : 0.008467 dyz : 0.013567 dx2y2 : 0.016756 dxy : 0.014314 f0 : 0.000107 f : 0.001696 f+1 : 0.000136 f-1 : 0.000290 f+2 : 0.000262 f-2 : 0.000298 f+3 : 0.000250 f-3 : 0.000353 ***************************** * 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 8.3652 8.0000 -0.3652 2.1118 2.1118 0.0000 1 C 5.5046 6.0000 0.4954 4.1195 4.1195 -0.0000 2 O 8.4339 8.0000 -0.4339 2.0959 2.0959 -0.0000 3 C 6.2791 6.0000 -0.2791 3.8640 3.8640 -0.0000 4 C 5.9461 6.0000 0.0539 3.6928 3.6928 0.0000 5 C 6.0143 6.0000 -0.0143 3.6413 3.6413 0.0000 6 C 6.0703 6.0000 -0.0703 3.7960 3.7960 0.0000 7 C 6.1091 6.0000 -0.1091 3.8976 3.8976 0.0000 8 C 6.1106 6.0000 -0.1106 3.8676 3.8676 -0.0000 9 C 6.1391 6.0000 -0.1391 3.9208 3.9208 -0.0000 10 C 6.0800 6.0000 -0.0800 3.8501 3.8501 -0.0000 11 H 0.7124 1.0000 0.2876 0.9915 0.9915 0.0000 12 H 0.9046 1.0000 0.0954 1.0470 1.0470 -0.0000 13 H 0.9015 1.0000 0.0985 1.0275 1.0275 0.0000 14 H 0.8921 1.0000 0.1079 1.0202 1.0202 -0.0000 15 H 0.8910 1.0000 0.1090 1.0263 1.0263 0.0000 16 H 0.8733 1.0000 0.1267 1.0110 1.0110 -0.0000 17 H 0.8849 1.0000 0.1151 1.0164 1.0164 -0.0000 18 H 0.8879 1.0000 0.1121 1.0189 1.0189 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1218 B( 0-O , 11-H ) : 0.9086 B( 1-C , 2-O ) : 1.9028 B( 1-C , 3-C ) : 1.0668 B( 3-C , 4-C ) : 1.6020 B( 3-C , 12-H ) : 1.0405 B( 4-C , 5-C ) : 0.9908 B( 4-C , 13-H ) : 1.0302 B( 5-C , 6-C ) : 1.2348 B( 5-C , 10-C ) : 1.2758 B( 6-C , 7-C ) : 1.4056 B( 6-C , 14-H ) : 1.0206 B( 7-C , 8-C ) : 1.3449 B( 7-C , 15-H ) : 1.0206 B( 8-C , 9-C ) : 1.3688 B( 8-C , 16-H ) : 1.0107 B( 9-C , 10-C ) : 1.3992 B( 9-C , 17-H ) : 1.0143 B( 10-C , 18-H ) : 1.0226 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 16 sec Total time .... 76.017 sec Sum of individual times .... 72.554 sec ( 95.4%) SCF preparation .... 0.568 sec ( 0.7%) Fock matrix formation .... 65.772 sec ( 86.5%) Startup .... 0.161 sec ( 0.2% of F) Split-RI-J .... 43.930 sec ( 66.8% of F) XC integration .... 24.343 sec ( 37.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.930 sec ( 7.9% of XC) Density eval. .... 8.188 sec ( 33.6% of XC) XC-Functional eval. .... 0.164 sec ( 0.7% of XC) XC-Potential eval. .... 12.897 sec ( 53.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.619 sec ( 0.8%) Total Energy calculation .... 0.251 sec ( 0.3%) Population analysis .... 0.210 sec ( 0.3%) Orbital Transformation .... 0.549 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.713 sec ( 3.6%) SOSCF solution .... 1.871 sec ( 2.5%) Finished LeanSCF after 76.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 114.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 19 Number of basis functions ... 1056 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 ( 19 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.9162, -0.1790, -0.0549) 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 ( 24.1 sec) DFT XC-terms ... done ( 32.4 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 39 NV=1017 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 ( 0.7 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 5.9 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 64.3 sec) Property integrals calculated in 64.4 sec Maximum memory used throughout the entire PROPINT-calculation: 254.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -498.529986093024 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 19 Number of basis functions ... 1056 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 ... 0.916160 -0.178968 -0.054855 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 57 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 ... 1056 Dimension of the CPSCF-problem ... 39663 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 = 1.4997e-01 ( 1.6 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.0470e-03 ( 1.6 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.5897e-05 ( 1.6 sec 3/ 3 done) CP-SCF equations solved in 4.9 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 145.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 19 Number of basis functions ... 1056 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 ... 0.916160 -0.178968 -0.054855 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 ( 19 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 : -498.5299860930242630 Eh Basis : AO X Y Z Electronic contribution: 5.822786112 -0.914609381 -0.217039905 Nuclear contribution : -6.931150420 1.558390694 0.535686711 ----------------------------------------- Total Dipole Moment : -1.108364307 0.643781313 0.318646805 ----------------------------------------- Magnitude (a.u.) : 1.320780679 Magnitude (Debye) : 3.357157690 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.120794 0.015722 0.013911 Rotational constants in MHz : 3621.312703 471.324548 417.045395 Dipole components along the rotational axes: x,y,z [a.u.] : -1.196546 0.559229 0.001732 x,y,z [Debye]: -3.041378 1.421447 0.004403 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.1 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) : 403.804 8.969 8.102 5.022 384.992 19.023 5.760 19.252 364.951 Paramagnetic contribution to the shielding tensor (ppm): -390.583 34.527 10.616 126.729 -203.133 13.512 64.950 8.411 -205.605 Total shielding tensor (ppm): 13.221 43.496 18.719 131.750 181.859 32.535 70.710 27.663 159.346 Diagonalized sT*s matrix: sDSO 392.342 353.260 408.146 iso= 384.582 sPSO -407.933 -214.159 -177.230 iso= -266.441 --------------- --------------- --------------- Total -15.591 139.101 230.916 iso= 118.142 Orientation: X 0.8105026 0.0480034 0.5837647 Y -0.5231957 0.5074209 0.6846827 Z -0.2633473 -0.8603602 0.4363811 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.046 -3.886 -0.047 -5.225 248.533 17.474 -0.849 17.524 228.778 Paramagnetic contribution to the shielding tensor (ppm): -278.180 -35.698 -28.185 -61.707 -246.483 -60.432 -43.527 -58.937 -187.193 Total shielding tensor (ppm): -19.134 -39.584 -28.232 -66.931 2.051 -42.958 -44.376 -41.413 41.585 Diagonalized sT*s matrix: sDSO 262.302 218.471 255.585 iso= 245.452 sPSO -232.066 -149.967 -329.823 iso= -237.285 --------------- --------------- --------------- Total 30.236 68.504 -74.238 iso= 8.167 Orientation: X -0.4729327 -0.0482018 -0.8797791 Y 0.7700813 -0.5078085 -0.3861416 Z 0.4281466 0.8601204 -0.2772785 -------------- Nucleus 2O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 408.448 -11.226 -4.331 -8.266 397.672 17.646 -2.589 17.480 377.225 Paramagnetic contribution to the shielding tensor (ppm): -650.679 51.361 1.536 59.844 -571.256 -256.830 6.473 -257.204 -282.277 Total shielding tensor (ppm): -242.230 40.135 -2.795 51.578 -173.585 -239.184 3.884 -239.724 94.948 Diagonalized sT*s matrix: sDSO 400.639 367.037 415.668 iso= 394.448 sPSO -626.055 -130.744 -747.413 iso= -501.404 --------------- --------------- --------------- Total -225.416 236.293 -331.745 iso= -106.956 Orientation: X 0.9058437 0.0484025 -0.4208377 Y 0.3402504 0.5086565 0.7908844 Z 0.2523426 -0.8596079 0.4442943 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.137 -6.490 -2.283 -2.305 253.145 5.145 0.123 4.876 247.128 Paramagnetic contribution to the shielding tensor (ppm): -261.120 -37.728 -30.705 -31.190 -192.484 -51.114 -26.547 -51.493 -140.600 Total shielding tensor (ppm): 11.016 -44.219 -32.988 -33.495 60.661 -45.969 -26.424 -46.617 106.528 Diagonalized sT*s matrix: sDSO 264.180 263.994 244.235 iso= 257.470 sPSO -290.551 -194.897 -108.756 iso= -198.068 --------------- --------------- --------------- Total -26.371 69.097 135.479 iso= 59.402 Orientation: X 0.8595518 -0.5089702 -0.0460440 Y 0.4185988 0.7528782 -0.5078872 Z 0.2931650 0.4172814 0.8601921 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.294 -6.754 -2.155 -5.079 249.099 7.313 -1.186 7.314 240.487 Paramagnetic contribution to the shielding tensor (ppm): -300.525 -43.067 -36.086 -27.629 -223.933 -71.516 -27.002 -72.598 -149.471 Total shielding tensor (ppm): -31.231 -49.821 -38.240 -32.708 25.166 -64.204 -28.188 -65.285 91.016 Diagonalized sT*s matrix: sDSO 269.050 253.595 236.235 iso= 252.960 sPSO -243.274 -325.463 -105.192 iso= -224.643 --------------- --------------- --------------- Total 25.776 -71.867 131.043 iso= 28.317 Orientation: X 0.7875771 0.6143747 -0.0476030 Y -0.5484724 0.6636867 -0.5086235 Z -0.2808919 0.4266892 0.8596721 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.710 0.100 1.640 -1.975 251.011 8.074 0.396 8.182 241.733 Paramagnetic contribution to the shielding tensor (ppm): -316.089 6.078 -10.059 8.248 -208.050 -80.875 -8.854 -80.884 -116.542 Total shielding tensor (ppm): -50.379 6.178 -8.419 6.273 42.961 -72.801 -8.458 -72.702 125.192 Diagonalized sT*s matrix: sDSO 255.723 265.782 236.950 iso= 252.818 sPSO -255.187 -316.683 -68.811 iso= -213.560 --------------- --------------- --------------- Total 0.535 -50.901 168.139 iso= 39.258 Orientation: X 0.0212305 0.9986212 -0.0480104 Y 0.8629993 -0.0425495 -0.5034101 Z 0.5047588 0.0307453 0.8627127 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.332 3.789 3.652 0.645 253.467 6.037 1.797 6.157 246.814 Paramagnetic contribution to the shielding tensor (ppm): -253.777 32.022 8.690 32.919 -239.428 -95.618 9.597 -95.476 -127.667 Total shielding tensor (ppm): 15.555 35.811 12.341 33.564 14.039 -89.581 11.394 -89.319 119.147 Diagonalized sT*s matrix: sDSO 269.814 256.662 243.138 iso= 256.538 sPSO -236.545 -311.850 -72.476 iso= -206.957 --------------- --------------- --------------- Total 33.268 -55.188 170.661 iso= 49.581 Orientation: X 0.9138576 -0.4034528 -0.0457171 Y 0.3279192 0.7997488 -0.5028627 Z 0.2394436 0.4445534 0.8631565 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.701 -4.833 -0.959 -4.885 255.989 12.645 -0.932 12.635 241.164 Paramagnetic contribution to the shielding tensor (ppm): -255.078 -26.969 -26.099 -26.821 -241.743 -103.461 -26.005 -103.439 -128.907 Total shielding tensor (ppm): 12.624 -31.801 -27.057 -31.707 14.247 -90.816 -26.938 -90.804 112.257 Diagonalized sT*s matrix: sDSO 270.671 260.337 233.847 iso= 254.951 sPSO -235.822 -322.827 -67.079 iso= -208.576 --------------- --------------- --------------- Total 34.849 -62.490 166.768 iso= 46.376 Orientation: X 0.8766712 0.4787768 -0.0471216 Y -0.4347842 0.7465522 -0.5036095 Z -0.2059378 0.4619877 0.8626454 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.792 -1.288 0.881 -0.924 259.876 17.324 1.035 17.182 240.196 Paramagnetic contribution to the shielding tensor (ppm): -323.704 6.961 -10.258 7.121 -195.565 -76.407 -10.212 -76.277 -109.139 Total shielding tensor (ppm): -63.912 5.673 -9.377 6.197 64.311 -59.083 -9.177 -59.095 131.057 Diagonalized sT*s matrix: sDSO 269.900 259.853 230.110 iso= 253.288 sPSO -240.083 -324.288 -64.038 iso= -209.469 --------------- --------------- --------------- Total 29.818 -64.435 166.072 iso= 43.818 Orientation: X -0.0032288 0.9988304 -0.0482442 Y 0.8636617 -0.0215330 -0.5036117 Z 0.5040615 0.0432927 0.8625820 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.783 2.464 3.333 3.861 255.835 13.900 4.125 13.747 240.648 Paramagnetic contribution to the shielding tensor (ppm): -256.162 38.219 11.856 36.635 -243.551 -101.233 10.911 -101.092 -125.205 Total shielding tensor (ppm): 10.621 40.683 15.189 40.497 12.284 -87.333 15.036 -87.344 115.442 Diagonalized sT*s matrix: sDSO 270.150 260.723 232.394 iso= 254.422 sPSO -234.840 -323.316 -66.763 iso= -208.306 --------------- --------------- --------------- Total 35.310 -62.593 165.630 iso= 46.116 Orientation: X 0.8638506 -0.5014604 -0.0479542 Y 0.4125411 0.7588617 -0.5039233 Z 0.2890882 0.4155314 0.8624162 -------------- Nucleus 10C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.194 -5.018 -1.489 -1.701 254.422 7.100 0.439 6.894 246.128 Paramagnetic contribution to the shielding tensor (ppm): -253.819 -21.403 -21.478 -27.029 -244.819 -91.161 -24.674 -90.907 -145.694 Total shielding tensor (ppm): 14.376 -26.422 -22.966 -28.730 9.602 -84.061 -24.234 -84.014 100.434 Diagonalized sT*s matrix: sDSO 268.612 258.047 242.084 iso= 256.248 sPSO -237.070 -316.011 -91.250 iso= -214.777 --------------- --------------- --------------- Total 31.542 -57.964 150.834 iso= 41.471 Orientation: X 0.8721832 0.4868993 -0.0471754 Y -0.4415794 0.7421496 -0.5042039 Z -0.2104853 0.4605898 0.8622952 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.211 1.540 2.937 2.076 20.040 7.445 3.243 7.411 12.204 Paramagnetic contribution to the shielding tensor (ppm): -13.339 -0.672 -1.971 1.913 2.334 -7.406 -0.440 -7.543 10.549 Total shielding tensor (ppm): 30.873 0.868 0.966 3.989 22.374 0.039 2.803 -0.132 22.754 Diagonalized sT*s matrix: sDSO 24.358 7.643 44.455 iso= 25.485 sPSO -2.901 15.035 -12.589 iso= -0.152 --------------- --------------- --------------- Total 21.457 22.678 31.865 iso= 25.334 Orientation: X -0.2747720 -0.0470937 0.9603554 Y 0.8341149 -0.5085052 0.2137167 Z 0.4782811 0.8597701 0.1790045 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.831 2.161 1.209 2.376 37.217 1.573 1.338 1.554 35.828 Paramagnetic contribution to the shielding tensor (ppm): -5.550 -4.819 -2.398 -3.938 -13.548 -0.308 -1.914 -0.320 -13.783 Total shielding tensor (ppm): 28.282 -2.658 -1.189 -1.562 23.669 1.265 -0.576 1.234 22.045 Diagonalized sT*s matrix: sDSO 34.821 39.437 32.618 iso= 35.625 sPSO -13.464 -16.124 -3.292 iso= -10.960 --------------- --------------- --------------- Total 21.356 23.313 29.327 iso= 24.665 Orientation: X -0.0445635 0.4246677 -0.9042519 Y -0.5055605 0.7711029 0.3870515 Z 0.8616395 0.4744024 0.1803322 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.441 2.337 1.588 2.185 35.200 2.718 1.501 2.729 32.520 Paramagnetic contribution to the shielding tensor (ppm): -7.161 -6.010 -3.375 -4.527 -13.070 -1.909 -2.489 -1.997 -11.632 Total shielding tensor (ppm): 27.281 -3.673 -1.787 -2.342 22.130 0.810 -0.988 0.733 20.888 Diagonalized sT*s matrix: sDSO 30.824 38.614 32.723 iso= 34.054 sPSO -10.307 -17.805 -3.750 iso= -10.621 --------------- --------------- --------------- Total 20.517 20.809 28.973 iso= 23.433 Orientation: X 0.0378443 0.4675932 -0.8831333 Y 0.4885241 0.7623002 0.4245500 Z -0.8717293 0.4474987 0.1995818 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.969 -4.035 -2.431 -4.711 37.512 1.087 -2.811 1.105 35.605 Paramagnetic contribution to the shielding tensor (ppm): -6.310 5.859 3.963 5.842 -15.722 0.536 3.931 0.542 -15.459 Total shielding tensor (ppm): 27.659 1.824 1.533 1.131 21.790 1.623 1.120 1.647 20.146 Diagonalized sT*s matrix: sDSO 35.138 40.771 31.177 iso= 35.695 sPSO -16.017 -18.655 -2.818 iso= -12.497 --------------- --------------- --------------- Total 19.121 22.115 28.359 iso= 23.198 Orientation: X -0.0471556 -0.3374457 -0.9401631 Y -0.5028414 0.8212744 -0.2695529 Z 0.8630914 0.4600421 -0.2084094 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.327 5.781 4.074 5.777 33.609 9.053 4.066 9.050 24.131 Paramagnetic contribution to the shielding tensor (ppm): -4.824 -7.102 -4.515 -7.125 -10.246 -7.458 -4.506 -7.455 -2.721 Total shielding tensor (ppm): 26.502 -1.321 -0.441 -1.347 23.362 1.594 -0.439 1.596 21.410 Diagonalized sT*s matrix: sDSO 18.630 43.117 27.319 iso= 29.689 sPSO 1.873 -19.513 -0.153 iso= -5.931 --------------- --------------- --------------- Total 20.503 23.605 27.167 iso= 23.758 Orientation: X -0.0485724 0.4264929 -0.9031858 Y -0.5038049 0.7703340 0.3908531 Z 0.8624508 0.4740141 0.1774522 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.283 -0.763 1.369 -0.721 22.421 7.028 1.391 7.020 14.478 Paramagnetic contribution to the shielding tensor (ppm): -19.726 0.682 -1.262 0.646 2.930 -4.372 -1.290 -4.365 7.876 Total shielding tensor (ppm): 23.557 -0.081 0.107 -0.075 25.351 2.656 0.101 2.655 22.354 Diagonalized sT*s matrix: sDSO 10.306 43.357 26.519 iso= 26.727 sPSO 10.491 -19.794 0.383 iso= -2.973 --------------- --------------- --------------- Total 20.797 23.563 26.902 iso= 23.754 Orientation: X -0.0468139 -0.9988933 0.0045326 Y -0.5038258 0.0196936 -0.8635807 Z 0.8625358 -0.0427112 -0.5041902 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.151 -6.751 -3.078 -6.569 33.389 10.155 -2.949 10.135 21.135 Paramagnetic contribution to the shielding tensor (ppm): -4.844 7.824 4.018 7.623 -10.035 -8.515 3.866 -8.493 0.512 Total shielding tensor (ppm): 26.306 1.073 0.940 1.054 23.353 1.640 0.917 1.642 21.647 Diagonalized sT*s matrix: sDSO 15.379 43.377 26.919 iso= 28.558 sPSO 5.260 -19.745 0.117 iso= -4.789 --------------- --------------- --------------- Total 20.639 23.632 27.036 iso= 23.769 Orientation: X -0.0469757 -0.4586914 -0.8873531 Y -0.5033956 0.7781529 -0.3755942 Z 0.8627782 0.4290458 -0.2674575 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.086 4.090 2.528 5.178 36.280 4.147 3.162 4.079 32.195 Paramagnetic contribution to the shielding tensor (ppm): -5.046 -6.410 -3.531 -7.017 -13.205 -2.836 -3.895 -2.781 -10.823 Total shielding tensor (ppm): 27.039 -2.320 -1.003 -1.839 23.075 1.312 -0.732 1.297 21.373 Diagonalized sT*s matrix: sDSO 29.646 41.841 29.073 iso= 33.520 sPSO -8.991 -19.197 -0.887 iso= -9.691 --------------- --------------- --------------- Total 20.655 22.645 28.186 iso= 23.829 Orientation: X -0.0476088 0.4564708 -0.8884637 Y -0.5052848 0.7562677 0.4156277 Z 0.8616384 0.4687148 0.1946427 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 118.142 169.161 1 C 8.167 -123.609 2 O -106.956 -337.184 3 C 59.402 114.116 4 C 28.317 154.089 5 C 39.258 193.322 6 C 49.581 181.621 7 C 46.376 180.589 8 C 43.818 183.381 9 C 46.116 179.272 10 C 41.471 164.045 11 H 25.334 9.798 12 H 24.665 6.992 13 H 23.433 8.310 14 H 23.198 7.741 15 H 23.758 5.113 16 H 23.754 4.722 17 H 23.769 4.900 18 H 23.829 6.536 NMR shielding tensor and spin rotation calculation done in 3.2 sec Maximum memory used throughout the entire PROP-calculation: 109.9 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 ... 157.118 sec (= 2.619 min) Startup calculation ... 3.908 sec (= 0.065 min) 2.5 % SCF iterations ... 77.825 sec (= 1.297 min) 49.5 % Property integrals ... 65.210 sec (= 1.087 min) 41.5 % SCF Response ... 6.152 sec (= 0.103 min) 3.9 % Property calculations ... 4.023 sec (= 0.067 min) 2.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 37 seconds 821 msec