***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:24:34 2026 * Host name: algochem-pc1 * Process ID: 17480 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285980 0.353763 -0.195471 C -1.688450 -1.026040 -0.286331 C -0.165875 -0.994419 -0.478295 C 0.494296 0.025829 0.458387 C 2.001284 0.027558 0.444898 C 2.806276 -0.714844 -0.335323 C -0.050515 1.443806 0.165603 C -1.546332 1.465471 -0.008244 H -3.381900 0.441800 -0.290971 H -1.948883 -1.601622 0.633331 H -2.167820 -1.588275 -1.117447 H 0.261853 -2.004529 -0.311355 H 0.069295 -0.719647 -1.530399 H 0.177477 -0.222214 1.500654 H 2.466284 0.741720 1.150914 H 2.413180 -1.441547 -1.063906 H 3.901649 -0.623576 -0.271126 H 0.246351 2.139381 0.981597 H 0.442229 1.847665 -0.750394 H -2.044418 2.449723 0.023198 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387 1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 3 C 6.0000 0 12.011 0.934084 0.048810 0.866226 4 C 6.0000 0 12.011 3.781879 0.052077 0.840735 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944 7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579 8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856 9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822 10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669 11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376 12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035 13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825 14 H 1.0000 0 1.008 4.660601 1.401648 2.174912 15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491 16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354 17 H 1.0000 0 1.008 0.465536 4.042844 1.854950 18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506371122702 0.00000000 0.00000000 C 2 1 0 1.534954297548 112.46649250 0.00000000 C 3 2 1 1.534309258223 111.35539143 44.44974206 C 4 3 2 1.507049360408 115.18570659 173.92783773 C 5 4 3 1.344588285874 127.10131104 3.36610197 C 4 3 2 1.546997178054 110.02478611 299.54430011 C 1 2 3 1.348342608797 123.09318233 346.37372168 H 1 2 3 1.103590236351 117.50090020 166.22749559 H 2 1 3 1.115750052860 109.28216097 122.71574100 H 2 1 3 1.112051076876 109.70587608 237.03393442 H 3 2 1 1.109568572772 110.17027370 167.22043476 H 3 2 1 1.112531980529 109.45307368 284.12240027 H 4 3 2 1.117237713246 107.45046236 54.83269770 H 5 4 3 1.106666595909 114.53152326 182.10556208 H 6 5 4 1.101569291200 122.30286360 359.01220536 H 6 5 4 1.101041830160 121.06477020 179.17447512 H 7 4 3 1.112564699520 109.89378793 167.27427801 H 7 4 3 1.115772936321 109.36682303 281.98348063 H 8 1 2 1.103553470505 119.45438459 178.42574169 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846628877953 0.00000000 0.00000000 C 2 1 0 2.900643250452 112.46649250 0.00000000 C 3 2 1 2.899424302781 111.35539143 44.44974206 C 4 3 2 2.847910561472 115.18570659 173.92783773 C 5 4 3 2.540903623180 127.10131104 3.36610197 C 4 3 2 2.923400996470 110.02478611 299.54430011 C 1 2 3 2.547998265323 123.09318233 346.37372168 H 1 2 3 2.085483310773 117.50090020 166.22749559 H 2 1 3 2.108462033813 109.28216097 122.71574100 H 2 1 3 2.101471982228 109.70587608 237.03393442 H 3 2 1 2.096780729346 110.17027370 167.22043476 H 3 2 1 2.102380758429 109.45307368 284.12240027 H 4 3 2 2.111273304523 107.45046236 54.83269770 H 5 4 3 2.091296787826 114.53152326 182.10556208 H 6 5 4 2.081664277905 122.30286360 359.01220536 H 6 5 4 2.080667520994 121.06477020 179.17447512 H 7 4 3 2.102442588360 109.89378793 167.27427801 H 7 4 3 2.108505277288 109.36682303 281.98348063 H 8 1 2 2.085413833393 119.45438459 178.42574169 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ************************************************************ * 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 ... 972 Number of shells ... 292 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 ... 4252 # of shells in Aux-J ... 1004 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4252 # of shells in Aux-JK ... 1004 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4252 # of shells in Aux-C ... 1004 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 292 => 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 ... 42778 Shell pairs after pre-screening ... 35790 Total number of primitive shell pairs ... 106558 Primitive shell pairs kept ... 65791 la=0 lb=0: 3628 shell pairs la=1 lb=0: 8612 shell pairs la=1 lb=1: 4956 shell pairs la=2 lb=0: 4370 shell pairs la=2 lb=1: 5000 shell pairs la=2 lb=2: 1305 shell pairs la=3 lb=0: 2120 shell pairs la=3 lb=1: 2339 shell pairs la=3 lb=2: 1215 shell pairs la=3 lb=3: 298 shell pairs la=4 lb=0: 637 shell pairs la=4 lb=1: 730 shell pairs la=4 lb=2: 375 shell pairs la=4 lb=3: 173 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 972 fit in memory :Max Core in MB = 4096.00 MB in use = 52.90 MB left = 4043.10 MB needed = 14.43 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.285e-06 Time for diagonalization ... 0.152 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.059 sec Total time needed ... 0.235 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 ... 90421 Total number of batches ... 1423 Average number of points per batch ... 63 Average number of grid points per atom ... 4521 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 92.5 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 .... 4252 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 972 Nuclear Repulsion ENuc .... 360.0933680557 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 ( 0.3 sec) promolecular density results # of electrons = 59.992342911 EX = -44.388791228 EC = -1.955030188 EX+EC = -46.343821417 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.6 sec Maximum memory used throughout the entire GUESS-calculation: 89.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.9994899988307679 0.00e+00 1.18e-03 2.08e-02 1.53e-01 0.700 4.4 2 -312.1084775283001136 -1.09e-01 8.77e-04 1.76e-02 7.49e-02 0.700 4.4 ***Turning on AO-DIIS*** 3 -312.1484878419387314 -4.00e-02 4.67e-04 9.12e-03 2.50e-02 0.700 4.4 4 -312.1717815084833774 -2.33e-02 1.01e-03 2.91e-02 1.47e-02 0.000 4.1 5 -312.2239102965348820 -5.21e-02 1.26e-04 2.17e-03 5.84e-03 0.000 3.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -312.2243499292391107 -4.40e-04 5.11e-05 8.54e-04 1.08e-03 4.5 *** Restarting incremental Fock matrix formation *** 7 -312.2243773903421697 -2.75e-05 5.24e-05 7.83e-04 2.65e-04 4.1 8 -312.2243777976472074 -4.07e-07 1.82e-05 3.17e-04 6.40e-04 3.3 9 -312.2243806616490929 -2.86e-06 1.70e-05 2.56e-04 3.11e-04 3.3 10 -312.2243808903496074 -2.29e-07 3.83e-06 1.25e-04 9.79e-05 3.1 11 -312.2243815581784929 -6.68e-07 4.63e-06 6.83e-05 3.59e-05 3.2 12 -312.2243815623231740 -4.14e-09 1.24e-06 4.32e-05 6.45e-05 3.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.22438145846729 Eh -8496.05735 eV Components: Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV Electronic Energy : -672.31774951419050 Eh -18294.69605 eV One Electron Energy: -1132.61899454862260 Eh -30820.12971 eV Two Electron Energy: 460.30124503443210 Eh 12525.43366 eV Virial components: Potential Energy : -622.63986461653155 Eh -16942.89208 eV Kinetic Energy : 310.41548315806426 Eh 8446.83473 eV Virial Ratio : 2.00582734560145 DFT components: N(Alpha) : 30.000025096660 electrons N(Beta) : 30.000025096660 electrons N(Total) : 60.000050193320 electrons E(X) : -45.979718012913 Eh E(C) : -1.953964307577 Eh E(XC) : -47.933682320490 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1447e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3184e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2401e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0826e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4511e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3731e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.999605 -272.1031 1 2.0000 -9.994829 -271.9731 2 2.0000 -9.993582 -271.9392 3 2.0000 -9.992751 -271.9166 4 2.0000 -9.988832 -271.8099 5 2.0000 -9.985893 -271.7300 6 2.0000 -9.985247 -271.7124 7 2.0000 -9.983277 -271.6588 8 2.0000 -0.780678 -21.2433 9 2.0000 -0.721263 -19.6266 10 2.0000 -0.686442 -18.6790 11 2.0000 -0.662261 -18.0210 12 2.0000 -0.571034 -15.5386 13 2.0000 -0.567987 -15.4557 14 2.0000 -0.497146 -13.5280 15 2.0000 -0.469639 -12.7795 16 2.0000 -0.446305 -12.1446 17 2.0000 -0.420591 -11.4449 18 2.0000 -0.398615 -10.8469 19 2.0000 -0.381180 -10.3724 20 2.0000 -0.374892 -10.2013 21 2.0000 -0.352730 -9.5983 22 2.0000 -0.347444 -9.4544 23 2.0000 -0.341870 -9.3028 24 2.0000 -0.319741 -8.7006 25 2.0000 -0.296314 -8.0631 26 2.0000 -0.279350 -7.6015 27 2.0000 -0.276106 -7.5132 28 2.0000 -0.229329 -6.2404 29 2.0000 -0.215102 -5.8532 30 0.0000 -0.022950 -0.6245 31 0.0000 -0.016698 -0.4544 32 0.0000 -0.003555 -0.0967 33 0.0000 0.007113 0.1936 34 0.0000 0.012709 0.3458 35 0.0000 0.015202 0.4137 36 0.0000 0.032848 0.8938 37 0.0000 0.036056 0.9811 38 0.0000 0.044918 1.2223 39 0.0000 0.046471 1.2645 40 0.0000 0.058325 1.5871 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.177493 1 C : -0.197472 2 C : -0.265087 3 C : -0.137519 4 C : -0.104498 5 C : -0.265114 6 C : -0.114421 7 C : -0.176735 8 H : 0.114039 9 H : 0.121369 10 H : 0.115288 11 H : 0.132521 12 H : 0.149927 13 H : 0.136282 14 H : 0.095763 15 H : 0.094610 16 H : 0.122572 17 H : 0.115727 18 H : 0.129310 19 H : 0.110932 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.250836 s : 3.250836 pz : 0.968886 p : 2.833449 px : 0.976914 py : 0.887649 dz2 : 0.005806 d : 0.084346 dxz : 0.006408 dyz : 0.026572 dx2y2 : 0.034409 dxy : 0.011151 f0 : 0.000984 f : 0.008282 f+1 : 0.000865 f-1 : 0.000758 f+2 : 0.000603 f-2 : 0.000899 f+3 : 0.001517 f-3 : 0.002656 g0 : 0.000027 g : 0.000581 g+1 : 0.000022 g-1 : 0.000056 g+2 : 0.000030 g-2 : 0.000053 g+3 : 0.000085 g-3 : 0.000013 g+4 : 0.000160 g-4 : 0.000135 1 C s : 3.286310 s : 3.286310 pz : 1.007775 p : 2.803370 px : 0.875737 py : 0.919858 dz2 : 0.014596 d : 0.100302 dxz : 0.019988 dyz : 0.027520 dx2y2 : 0.012022 dxy : 0.026175 f0 : 0.000709 f : 0.007026 f+1 : 0.000783 f-1 : 0.000740 f+2 : 0.001077 f-2 : 0.000728 f+3 : 0.001134 f-3 : 0.001854 g0 : 0.000040 g : 0.000465 g+1 : 0.000034 g-1 : 0.000063 g+2 : 0.000053 g-2 : 0.000046 g+3 : 0.000056 g-3 : 0.000010 g+4 : 0.000079 g-4 : 0.000083 2 C s : 3.315890 s : 3.315890 pz : 1.035815 p : 2.837029 px : 0.835905 py : 0.965309 dz2 : 0.032679 d : 0.104365 dxz : 0.019129 dyz : 0.009194 dx2y2 : 0.017139 dxy : 0.026223 f0 : 0.000977 f : 0.007348 f+1 : 0.000814 f-1 : 0.000946 f+2 : 0.001240 f-2 : 0.000877 f+3 : 0.000949 f-3 : 0.001545 g0 : 0.000049 g : 0.000455 g+1 : 0.000052 g-1 : 0.000064 g+2 : 0.000045 g-2 : 0.000032 g+3 : 0.000049 g-3 : 0.000026 g+4 : 0.000052 g-4 : 0.000085 3 C s : 3.413293 s : 3.413293 pz : 0.992131 p : 2.595483 px : 0.783816 py : 0.819535 dz2 : 0.036178 d : 0.119083 dxz : 0.024415 dyz : 0.017813 dx2y2 : 0.020011 dxy : 0.020667 f0 : 0.001207 f : 0.009130 f+1 : 0.000947 f-1 : 0.001075 f+2 : 0.001491 f-2 : 0.000903 f+3 : 0.001283 f-3 : 0.002226 g0 : 0.000049 g : 0.000530 g+1 : 0.000063 g-1 : 0.000063 g+2 : 0.000051 g-2 : 0.000040 g+3 : 0.000063 g-3 : 0.000032 g+4 : 0.000085 g-4 : 0.000084 4 C s : 3.232300 s : 3.232300 pz : 0.951930 p : 2.790857 px : 0.888001 py : 0.950927 dz2 : 0.010375 d : 0.072436 dxz : 0.025414 dyz : 0.009879 dx2y2 : 0.006136 dxy : 0.020634 f0 : 0.000951 f : 0.008327 f+1 : 0.000912 f-1 : 0.000859 f+2 : 0.001716 f-2 : 0.001148 f+3 : 0.000973 f-3 : 0.001768 g0 : 0.000041 g : 0.000577 g+1 : 0.000063 g-1 : 0.000030 g+2 : 0.000039 g-2 : 0.000099 g+3 : 0.000109 g-3 : 0.000056 g+4 : 0.000073 g-4 : 0.000067 5 C s : 3.246414 s : 3.246414 pz : 0.976142 p : 2.954478 px : 1.003932 py : 0.974404 dz2 : 0.011457 d : 0.058176 dxz : 0.008924 dyz : 0.009685 dx2y2 : 0.018824 dxy : 0.009287 f0 : 0.000590 f : 0.005576 f+1 : 0.000759 f-1 : 0.000798 f+2 : 0.000954 f-2 : 0.001068 f+3 : 0.000711 f-3 : 0.000697 g0 : 0.000037 g : 0.000470 g+1 : 0.000041 g-1 : 0.000029 g+2 : 0.000033 g-2 : 0.000090 g+3 : 0.000087 g-3 : 0.000057 g+4 : 0.000059 g-4 : 0.000036 6 C s : 3.232679 s : 3.232679 pz : 1.016915 p : 2.769570 px : 0.860368 py : 0.892286 dz2 : 0.015207 d : 0.104539 dxz : 0.024937 dyz : 0.026749 dx2y2 : 0.014808 dxy : 0.022838 f0 : 0.000672 f : 0.007176 f+1 : 0.000873 f-1 : 0.000782 f+2 : 0.001077 f-2 : 0.000762 f+3 : 0.001116 f-3 : 0.001893 g0 : 0.000041 g : 0.000458 g+1 : 0.000046 g-1 : 0.000043 g+2 : 0.000060 g-2 : 0.000042 g+3 : 0.000055 g-3 : 0.000020 g+4 : 0.000076 g-4 : 0.000074 7 C s : 3.260861 s : 3.260861 pz : 0.972919 p : 2.821685 px : 0.901047 py : 0.947719 dz2 : 0.006388 d : 0.085264 dxz : 0.020802 dyz : 0.012528 dx2y2 : 0.014616 dxy : 0.030929 f0 : 0.000963 f : 0.008344 f+1 : 0.000759 f-1 : 0.000922 f+2 : 0.000837 f-2 : 0.000674 f+3 : 0.001528 f-3 : 0.002661 g0 : 0.000028 g : 0.000581 g+1 : 0.000038 g-1 : 0.000038 g+2 : 0.000031 g-2 : 0.000052 g+3 : 0.000088 g-3 : 0.000011 g+4 : 0.000134 g-4 : 0.000161 8 H s : 0.838469 s : 0.838469 pz : 0.017725 p : 0.042583 px : 0.015329 py : 0.009530 dz2 : 0.000603 d : 0.004829 dxz : 0.001285 dyz : 0.000051 dx2y2 : 0.001276 dxy : 0.001614 f0 : 0.000002 f : 0.000080 f+1 : 0.000030 f-1 : -0.000000 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000048 f-3 : -0.000002 9 H s : 0.831297 s : 0.831297 pz : 0.010409 p : 0.041732 px : 0.014391 py : 0.016932 dz2 : 0.001473 d : 0.005517 dxz : 0.001258 dyz : 0.001305 dx2y2 : 0.000886 dxy : 0.000595 f0 : 0.000005 f : 0.000085 f+1 : 0.000009 f-1 : 0.000044 f+2 : 0.000011 f-2 : 0.000012 f+3 : 0.000002 f-3 : 0.000002 10 H s : 0.838312 s : 0.838312 pz : 0.011296 p : 0.040622 px : 0.013832 py : 0.015494 dz2 : 0.001542 d : 0.005692 dxz : 0.001034 dyz : 0.001229 dx2y2 : 0.001163 dxy : 0.000724 f0 : 0.000003 f : 0.000087 f+1 : 0.000017 f-1 : 0.000025 f+2 : 0.000002 f-2 : 0.000032 f+3 : 0.000004 f-3 : 0.000003 11 H s : 0.824701 s : 0.824701 pz : 0.012045 p : 0.037191 px : 0.014334 py : 0.010812 dz2 : 0.000639 d : 0.005502 dxz : 0.000268 dyz : 0.001346 dx2y2 : 0.001731 dxy : 0.001519 f0 : 0.000004 f : 0.000085 f+1 : 0.000004 f-1 : 0.000022 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000042 f-3 : 0.000007 12 H s : 0.802267 s : 0.802267 pz : 0.014907 p : 0.042425 px : 0.014671 py : 0.012847 dz2 : 0.001684 d : 0.005300 dxz : 0.001579 dyz : 0.001344 dx2y2 : 0.000496 dxy : 0.000197 f0 : 0.000038 f : 0.000081 f+1 : 0.000016 f-1 : 0.000023 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.808220 s : 0.808220 pz : 0.018277 p : 0.049064 px : 0.014947 py : 0.015840 dz2 : 0.001965 d : 0.006354 dxz : 0.001538 dyz : 0.001860 dx2y2 : 0.000732 dxy : 0.000260 f0 : 0.000031 f : 0.000080 f+1 : 0.000025 f-1 : 0.000018 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000001 14 H s : 0.855563 s : 0.855563 pz : 0.015519 p : 0.043639 px : 0.011944 py : 0.016176 dz2 : 0.001048 d : 0.004955 dxz : 0.000942 dyz : 0.001141 dx2y2 : 0.000878 dxy : 0.000947 f0 : 0.000009 f : 0.000080 f+1 : 0.000006 f-1 : 0.000013 f+2 : 0.000004 f-2 : 0.000038 f+3 : 0.000011 f-3 : -0.000001 15 H s : 0.854137 s : 0.854137 pz : 0.016447 p : 0.046523 px : 0.013317 py : 0.016759 dz2 : 0.001060 d : 0.004642 dxz : 0.000756 dyz : 0.001239 dx2y2 : 0.000840 dxy : 0.000748 f0 : 0.000007 f : 0.000087 f+1 : 0.000006 f-1 : 0.000021 f+2 : 0.000013 f-2 : 0.000032 f+3 : 0.000010 f-3 : -0.000001 16 H s : 0.830435 s : 0.830435 pz : 0.014405 p : 0.042528 px : 0.013659 py : 0.014464 dz2 : 0.000390 d : 0.004379 dxz : 0.001381 dyz : 0.000063 dx2y2 : 0.001178 dxy : 0.001367 f0 : -0.000000 f : 0.000085 f+1 : 0.000031 f-1 : 0.000000 f+2 : 0.000001 f-2 : -0.000000 f+3 : 0.000050 f-3 : 0.000002 17 H s : 0.837404 s : 0.837404 pz : 0.011296 p : 0.041148 px : 0.014838 py : 0.015014 dz2 : 0.001487 d : 0.005636 dxz : 0.001041 dyz : 0.001191 dx2y2 : 0.001119 dxy : 0.000798 f0 : 0.000004 f : 0.000086 f+1 : 0.000006 f-1 : 0.000033 f+2 : 0.000017 f-2 : 0.000018 f+3 : 0.000005 f-3 : 0.000003 18 H s : 0.820374 s : 0.820374 pz : 0.012188 p : 0.044613 px : 0.015250 py : 0.017174 dz2 : 0.001495 d : 0.005618 dxz : 0.001150 dyz : 0.001455 dx2y2 : 0.000939 dxy : 0.000579 f0 : 0.000004 f : 0.000085 f+1 : 0.000031 f-1 : 0.000022 f+2 : 0.000003 f-2 : 0.000021 f+3 : 0.000001 f-3 : 0.000002 19 H s : 0.841200 s : 0.841200 pz : 0.017715 p : 0.042957 px : 0.011343 py : 0.013899 dz2 : 0.000591 d : 0.004831 dxz : 0.000216 dyz : 0.001112 dx2y2 : 0.001319 dxy : 0.001593 f0 : 0.000001 f : 0.000080 f+1 : 0.000007 f-1 : 0.000026 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000053 f-3 : -0.000006 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.085979 1 C : 0.095682 2 C : 0.113044 3 C : -0.055242 4 C : 0.076700 5 C : 0.222319 6 C : 0.100787 7 C : 0.088266 8 H : -0.077485 9 H : -0.048626 10 H : -0.050332 11 H : -0.046870 12 H : -0.039729 13 H : -0.031998 14 H : -0.069935 15 H : -0.098888 16 H : -0.097997 17 H : -0.045485 18 H : -0.042619 19 H : -0.077570 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.557636 s : 2.557636 pz : 0.787500 p : 2.753837 px : 0.984120 py : 0.982216 dz2 : 0.043857 d : 0.546642 dxz : 0.022457 dyz : 0.118045 dx2y2 : 0.220895 dxy : 0.141388 f0 : 0.002970 f : 0.053021 f+1 : 0.004050 f-1 : 0.004487 f+2 : 0.003821 f-2 : 0.008032 f+3 : 0.011404 f-3 : 0.018256 g0 : 0.000181 g : 0.002886 g+1 : 0.000190 g-1 : 0.000434 g+2 : 0.000390 g-2 : 0.000370 g+3 : 0.000165 g-3 : 0.000096 g+4 : 0.000680 g-4 : 0.000380 1 C s : 2.494672 s : 2.494672 pz : 0.946237 p : 2.763859 px : 0.896058 py : 0.921565 dz2 : 0.076755 d : 0.583437 dxz : 0.103634 dyz : 0.132058 dx2y2 : 0.129242 dxy : 0.141747 f0 : 0.005033 f : 0.060511 f+1 : 0.007489 f-1 : 0.008963 f+2 : 0.007976 f-2 : 0.008048 f+3 : 0.009089 f-3 : 0.013913 g0 : 0.000114 g : 0.001839 g+1 : 0.000159 g-1 : 0.000167 g+2 : 0.000152 g-2 : 0.000275 g+3 : 0.000288 g-3 : 0.000053 g+4 : 0.000322 g-4 : 0.000309 2 C s : 2.486458 s : 2.486458 pz : 0.927329 p : 2.755259 px : 0.897184 py : 0.930746 dz2 : 0.150765 d : 0.583593 dxz : 0.105377 dyz : 0.066433 dx2y2 : 0.136150 dxy : 0.124867 f0 : 0.008594 f : 0.059861 f+1 : 0.007328 f-1 : 0.008108 f+2 : 0.009260 f-2 : 0.007217 f+3 : 0.009361 f-3 : 0.009993 g0 : 0.000134 g : 0.001785 g+1 : 0.000250 g-1 : 0.000192 g+2 : 0.000139 g-2 : 0.000183 g+3 : 0.000198 g-3 : 0.000203 g+4 : 0.000103 g-4 : 0.000383 3 C s : 2.496245 s : 2.496245 pz : 0.931841 p : 2.755214 px : 0.926304 py : 0.897070 dz2 : 0.159092 d : 0.727967 dxz : 0.113357 dyz : 0.122285 dx2y2 : 0.184178 dxy : 0.149055 f0 : 0.010052 f : 0.073479 f+1 : 0.008789 f-1 : 0.008749 f+2 : 0.011122 f-2 : 0.008426 f+3 : 0.010524 f-3 : 0.015816 g0 : 0.000139 g : 0.002336 g+1 : 0.000337 g-1 : 0.000266 g+2 : 0.000148 g-2 : 0.000231 g+3 : 0.000276 g-3 : 0.000245 g+4 : 0.000349 g-4 : 0.000345 4 C s : 2.560847 s : 2.560847 pz : 0.893389 p : 2.748282 px : 0.966913 py : 0.887980 dz2 : 0.073630 d : 0.559001 dxz : 0.141496 dyz : 0.077013 dx2y2 : 0.132061 dxy : 0.134800 f0 : 0.005879 f : 0.052289 f+1 : 0.006615 f-1 : 0.004122 f+2 : 0.010033 f-2 : 0.007135 f+3 : 0.007498 f-3 : 0.011007 g0 : 0.000307 g : 0.002881 g+1 : 0.000290 g-1 : 0.000238 g+2 : 0.000169 g-2 : 0.000435 g+3 : 0.000534 g-3 : 0.000238 g+4 : 0.000292 g-4 : 0.000378 5 C s : 2.568773 s : 2.568773 pz : 0.904237 p : 2.800530 px : 0.998104 py : 0.898189 dz2 : 0.059655 d : 0.368296 dxz : 0.060269 dyz : 0.077919 dx2y2 : 0.113138 dxy : 0.057317 f0 : 0.002801 f : 0.037708 f+1 : 0.006504 f-1 : 0.004014 f+2 : 0.006110 f-2 : 0.006775 f+3 : 0.006871 f-3 : 0.004633 g0 : 0.000302 g : 0.002375 g+1 : 0.000147 g-1 : 0.000253 g+2 : 0.000188 g-2 : 0.000388 g+3 : 0.000381 g-3 : 0.000289 g+4 : 0.000270 g-4 : 0.000156 6 C s : 2.492527 s : 2.492527 pz : 0.944695 p : 2.761475 px : 0.919430 py : 0.897350 dz2 : 0.078248 d : 0.583042 dxz : 0.107742 dyz : 0.130701 dx2y2 : 0.139200 dxy : 0.127151 f0 : 0.004903 f : 0.060329 f+1 : 0.008218 f-1 : 0.008611 f+2 : 0.008312 f-2 : 0.007669 f+3 : 0.009222 f-3 : 0.013394 g0 : 0.000151 g : 0.001839 g+1 : 0.000193 g-1 : 0.000088 g+2 : 0.000160 g-2 : 0.000276 g+3 : 0.000266 g-3 : 0.000088 g+4 : 0.000293 g-4 : 0.000323 7 C s : 2.557156 s : 2.557156 pz : 0.789769 p : 2.753722 px : 0.950332 py : 1.013621 dz2 : 0.044924 d : 0.544989 dxz : 0.096772 dyz : 0.042693 dx2y2 : 0.180312 dxy : 0.180289 f0 : 0.002827 f : 0.052977 f+1 : 0.004146 f-1 : 0.004608 f+2 : 0.006512 f-2 : 0.005354 f+3 : 0.011445 f-3 : 0.018085 g0 : 0.000192 g : 0.002889 g+1 : 0.000299 g-1 : 0.000304 g+2 : 0.000358 g-2 : 0.000410 g+3 : 0.000181 g-3 : 0.000086 g+4 : 0.000378 g-4 : 0.000682 8 H s : 0.778342 s : 0.778342 pz : 0.065348 p : 0.234430 px : 0.117541 py : 0.051542 dz2 : 0.005767 d : 0.063029 dxz : 0.018795 dyz : 0.000233 dx2y2 : 0.016875 dxy : 0.021358 f0 : 0.000187 f : 0.001685 f+1 : 0.000211 f-1 : 0.000036 f+2 : 0.000333 f-2 : 0.000016 f+3 : 0.000355 f-3 : 0.000548 9 H s : 0.745714 s : 0.745714 pz : 0.101559 p : 0.236103 px : 0.058469 py : 0.076075 dz2 : 0.020439 d : 0.065146 dxz : 0.014621 dyz : 0.016078 dx2y2 : 0.007996 dxy : 0.006012 f0 : 0.000447 f : 0.001663 f+1 : 0.000201 f-1 : 0.000317 f+2 : 0.000308 f-2 : 0.000275 f+3 : 0.000036 f-3 : 0.000080 10 H s : 0.749404 s : 0.749404 pz : 0.093602 p : 0.233743 px : 0.066285 py : 0.073856 dz2 : 0.019792 d : 0.065498 dxz : 0.012680 dyz : 0.014224 dx2y2 : 0.010962 dxy : 0.007840 f0 : 0.000375 f : 0.001687 f+1 : 0.000209 f-1 : 0.000246 f+2 : 0.000353 f-2 : 0.000292 f+3 : 0.000079 f-3 : 0.000132 11 H s : 0.746769 s : 0.746769 pz : 0.062433 p : 0.232774 px : 0.066432 py : 0.103909 dz2 : 0.006967 d : 0.065627 dxz : 0.002803 dyz : 0.018800 dx2y2 : 0.019338 dxy : 0.017719 f0 : 0.000171 f : 0.001700 f+1 : 0.000074 f-1 : 0.000254 f+2 : 0.000206 f-2 : 0.000145 f+3 : 0.000334 f-3 : 0.000516 12 H s : 0.740610 s : 0.740610 pz : 0.110739 p : 0.231610 px : 0.057882 py : 0.062989 dz2 : 0.021740 d : 0.065815 dxz : 0.019066 dyz : 0.019610 dx2y2 : 0.003605 dxy : 0.001794 f0 : 0.000563 f : 0.001694 f+1 : 0.000417 f-1 : 0.000422 f+2 : 0.000178 f-2 : 0.000098 f+3 : 0.000005 f-3 : 0.000011 13 H s : 0.729426 s : 0.729426 pz : 0.111306 p : 0.232860 px : 0.062407 py : 0.059147 dz2 : 0.022310 d : 0.067977 dxz : 0.018617 dyz : 0.020174 dx2y2 : 0.004833 dxy : 0.002043 f0 : 0.000553 f : 0.001736 f+1 : 0.000384 f-1 : 0.000440 f+2 : 0.000216 f-2 : 0.000119 f+3 : 0.000012 f-3 : 0.000012 14 H s : 0.771883 s : 0.771883 pz : 0.084161 p : 0.233145 px : 0.062693 py : 0.086291 dz2 : 0.014546 d : 0.063241 dxz : 0.010732 dyz : 0.014525 dx2y2 : 0.012318 dxy : 0.011120 f0 : 0.000196 f : 0.001666 f+1 : 0.000143 f-1 : 0.000331 f+2 : 0.000331 f-2 : 0.000322 f+3 : 0.000137 f-3 : 0.000205 15 H s : 0.783849 s : 0.783849 pz : 0.089505 p : 0.251156 px : 0.072225 py : 0.089426 dz2 : 0.015438 d : 0.062253 dxz : 0.010180 dyz : 0.014725 dx2y2 : 0.011764 dxy : 0.010146 f0 : 0.000216 f : 0.001630 f+1 : 0.000118 f-1 : 0.000366 f+2 : 0.000336 f-2 : 0.000295 f+3 : 0.000118 f-3 : 0.000181 16 H s : 0.791827 s : 0.791827 pz : 0.062361 p : 0.242679 px : 0.117254 py : 0.063063 dz2 : 0.005346 d : 0.061855 dxz : 0.020061 dyz : 0.000386 dx2y2 : 0.016033 dxy : 0.020030 f0 : 0.000205 f : 0.001636 f+1 : 0.000200 f-1 : 0.000034 f+2 : 0.000333 f-2 : 0.000021 f+3 : 0.000337 f-3 : 0.000506 17 H s : 0.746149 s : 0.746149 pz : 0.092498 p : 0.232218 px : 0.061984 py : 0.077736 dz2 : 0.019221 d : 0.065433 dxz : 0.011857 dyz : 0.014798 dx2y2 : 0.010724 dxy : 0.008832 f0 : 0.000346 f : 0.001686 f+1 : 0.000120 f-1 : 0.000344 f+2 : 0.000331 f-2 : 0.000316 f+3 : 0.000079 f-3 : 0.000149 18 H s : 0.740384 s : 0.740384 pz : 0.100632 p : 0.235099 px : 0.071328 py : 0.063140 dz2 : 0.020232 d : 0.065468 dxz : 0.014545 dyz : 0.016387 dx2y2 : 0.008463 dxy : 0.005842 f0 : 0.000425 f : 0.001668 f+1 : 0.000269 f-1 : 0.000270 f+2 : 0.000328 f-2 : 0.000258 f+3 : 0.000052 f-3 : 0.000065 19 H s : 0.777929 s : 0.777929 pz : 0.065167 p : 0.234835 px : 0.065566 py : 0.104102 dz2 : 0.005597 d : 0.063120 dxz : 0.003268 dyz : 0.015820 dx2y2 : 0.020057 dxy : 0.018378 f0 : 0.000196 f : 0.001686 f+1 : 0.000071 f-1 : 0.000164 f+2 : 0.000150 f-2 : 0.000195 f+3 : 0.000360 f-3 : 0.000550 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1775 6.0000 -0.1775 3.8523 3.8523 -0.0000 1 C 6.1975 6.0000 -0.1975 3.7935 3.7935 0.0000 2 C 6.2651 6.0000 -0.2651 3.6819 3.6819 0.0000 3 C 6.1375 6.0000 -0.1375 3.5303 3.5303 -0.0000 4 C 6.1045 6.0000 -0.1045 3.7401 3.7401 -0.0000 5 C 6.2651 6.0000 -0.2651 3.9020 3.9020 0.0000 6 C 6.1144 6.0000 -0.1144 3.7060 3.7060 0.0000 7 C 6.1767 6.0000 -0.1767 3.8435 3.8435 -0.0000 8 H 0.8860 1.0000 0.1140 1.0138 1.0138 -0.0000 9 H 0.8786 1.0000 0.1214 0.9967 0.9967 0.0000 10 H 0.8847 1.0000 0.1153 0.9977 0.9977 -0.0000 11 H 0.8675 1.0000 0.1325 0.9877 0.9877 -0.0000 12 H 0.8501 1.0000 0.1499 1.0145 1.0145 -0.0000 13 H 0.8637 1.0000 0.1363 1.0294 1.0294 -0.0000 14 H 0.9042 1.0000 0.0958 1.0197 1.0197 -0.0000 15 H 0.9054 1.0000 0.0946 1.0365 1.0365 0.0000 16 H 0.8774 1.0000 0.1226 1.0192 1.0192 0.0000 17 H 0.8843 1.0000 0.1157 1.0048 1.0048 -0.0000 18 H 0.8707 1.0000 0.1293 1.0110 1.0110 0.0000 19 H 0.8891 1.0000 0.1109 1.0142 1.0142 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9740 B( 0-C , 7-C ) : 1.7973 B( 0-C , 8-H ) : 1.0099 B( 1-C , 2-C ) : 0.8758 B( 1-C , 9-H ) : 0.9661 B( 1-C , 10-H ) : 0.9776 B( 2-C , 3-C ) : 0.7971 B( 2-C , 11-H ) : 0.9848 B( 2-C , 12-H ) : 0.9754 B( 3-C , 4-C ) : 0.9312 B( 3-C , 6-C ) : 0.7941 B( 3-C , 13-H ) : 0.9750 B( 4-C , 5-C ) : 1.8263 B( 4-C , 14-H ) : 1.0132 B( 5-C , 15-H ) : 1.0075 B( 5-C , 16-H ) : 0.9981 B( 6-C , 7-C ) : 0.9757 B( 6-C , 17-H ) : 0.9741 B( 6-C , 18-H ) : 0.9668 B( 7-C , 19-H ) : 1.0101 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 49 sec Total time .... 49.200 sec Sum of individual times .... 46.845 sec ( 95.2%) SCF preparation .... 0.600 sec ( 1.2%) Fock matrix formation .... 40.670 sec ( 82.7%) Startup .... 0.091 sec ( 0.2% of F) Split-RI-J .... 25.136 sec ( 61.8% of F) XC integration .... 17.438 sec ( 42.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.212 sec ( 7.0% of XC) Density eval. .... 5.932 sec ( 34.0% of XC) XC-Functional eval. .... 0.100 sec ( 0.6% of XC) XC-Potential eval. .... 9.415 sec ( 54.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.355 sec ( 0.7%) Total Energy calculation .... 0.148 sec ( 0.3%) Population analysis .... 0.256 sec ( 0.5%) Orbital Transformation .... 0.695 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.635 sec ( 5.4%) SOSCF solution .... 1.484 sec ( 3.0%) Finished LeanSCF after 49.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 110.9 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 ... 972 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 ... ( -0.0837, 0.1117, -0.0677) 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 ( 0.2 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 16.7 sec) DFT XC-terms ... done ( 33.5 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 30 NV= 942 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.2 sec) Recalculating density on grid ... done ( 0.7 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 7.0 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 59.0 sec) Property integrals calculated in 59.1 sec Maximum memory used throughout the entire PROPINT-calculation: 228.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.224381458467 ------------------------- -------------------- ************************************************************ * 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 ... 972 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 ... -0.083663 0.111690 -0.067673 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 ... 972 Dimension of the CPSCF-problem ... 28260 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 = 1.3098e-01 ( 2.1 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.6020e-03 ( 1.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.7478e-05 ( 1.6 sec 3/ 3 done) CP-SCF equations solved in 5.5 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 135.9 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 ... 972 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 ... -0.083663 0.111690 -0.067673 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 : -312.2243814584672918 Eh Basis : AO X Y Z Electronic contribution: -0.988546733 1.183837631 0.625323386 Nuclear contribution : 0.906808776 -1.210594103 -0.578079231 ----------------------------------------- Total Dipole Moment : -0.081737956 -0.026756472 0.047244155 ----------------------------------------- Magnitude (a.u.) : 0.098127532 Magnitude (Debye) : 0.249420365 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.137295 0.048628 0.038361 Rotational constants in MHz : 4115.989600 1457.821684 1150.023012 Dipole components along the rotational axes: x,y,z [a.u.] : -0.073774 -0.027250 0.058685 x,y,z [Debye]: -0.187518 -0.069265 0.149165 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.7 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.066 0.215 4.060 -1.093 267.798 3.534 3.898 4.675 225.779 Paramagnetic contribution to the shielding tensor (ppm): -307.222 43.001 -19.251 50.889 -237.293 -12.875 -15.811 -13.645 -78.222 Total shielding tensor (ppm): -45.155 43.217 -15.191 49.795 30.506 -9.340 -11.913 -8.970 147.557 Diagonalized sT*s matrix: sDSO 267.840 262.820 224.984 iso= 251.881 sPSO -221.522 -326.115 -75.100 iso= -207.579 --------------- --------------- --------------- Total 46.318 -63.295 149.884 iso= 44.302 Orientation: X 0.2367260 0.9679956 -0.0833390 Y 0.9628608 -0.2452014 -0.1130283 Z 0.1298457 0.0534871 0.9900905 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.182 -1.171 -0.189 -0.198 245.281 0.037 -0.895 0.141 233.962 Paramagnetic contribution to the shielding tensor (ppm): -99.164 -5.675 -0.236 -10.869 -100.947 0.488 -2.238 -2.098 -84.514 Total shielding tensor (ppm): 150.018 -6.847 -0.425 -11.066 144.334 0.525 -3.134 -1.957 149.448 Diagonalized sT*s matrix: sDSO 245.675 234.361 248.389 iso= 242.808 sPSO -108.118 -84.833 -91.674 iso= -94.875 --------------- --------------- --------------- Total 137.557 149.528 156.715 iso= 147.933 Orientation: X -0.5845362 0.0317224 0.8107473 Y -0.7987698 -0.1978988 -0.5681574 Z -0.1424226 0.9797090 -0.1410179 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 254.036 2.608 1.529 2.022 249.293 5.400 3.784 2.384 242.811 Paramagnetic contribution to the shielding tensor (ppm): -105.781 3.092 -0.355 2.029 -99.275 -4.128 -1.136 -8.135 -89.487 Total shielding tensor (ppm): 148.255 5.700 1.174 4.052 150.018 1.273 2.648 -5.751 153.324 Diagonalized sT*s matrix: sDSO 249.464 254.049 242.627 iso= 248.713 sPSO -106.126 -100.394 -88.023 iso= -98.181 --------------- --------------- --------------- Total 143.338 153.655 154.604 iso= 150.532 Orientation: X -0.7308059 -0.6250353 -0.2743240 Y 0.6189015 -0.4372505 -0.6525128 Z 0.2878952 -0.6466397 0.7063805 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 254.764 -1.012 5.042 -2.114 245.331 1.923 4.126 -1.395 232.683 Paramagnetic contribution to the shielding tensor (ppm): -112.999 7.794 -1.033 9.419 -115.377 -8.556 -12.205 -7.802 -93.014 Total shielding tensor (ppm): 141.765 6.782 4.009 7.305 129.955 -6.633 -8.080 -9.197 139.669 Diagonalized sT*s matrix: sDSO 244.168 247.534 241.075 iso= 244.259 sPSO -120.250 -108.812 -92.327 iso= -107.130 --------------- --------------- --------------- Total 123.918 138.723 148.748 iso= 137.129 Orientation: X 0.3054170 0.6746278 -0.6720102 Y -0.8674374 -0.0939871 -0.4885885 Z -0.3927757 0.7321500 0.5564922 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.695 -3.925 -5.007 -5.082 245.496 13.965 -1.077 12.354 250.591 Paramagnetic contribution to the shielding tensor (ppm): -291.836 -48.601 -38.165 -39.581 -188.136 -102.308 -39.655 -101.603 -204.230 Total shielding tensor (ppm): -21.141 -52.526 -43.172 -44.663 57.360 -88.342 -40.731 -89.250 46.360 Diagonalized sT*s matrix: sDSO 272.229 259.837 234.715 iso= 255.594 sPSO -237.697 -352.576 -93.929 iso= -228.067 --------------- --------------- --------------- Total 34.532 -92.739 140.786 iso= 27.526 Orientation: X 0.7864551 0.6173844 0.0180275 Y -0.3925026 0.5220995 -0.7572013 Z -0.4768964 0.5884289 0.6529328 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.993 -6.208 -5.959 -5.480 248.194 16.729 -4.727 16.394 247.604 Paramagnetic contribution to the shielding tensor (ppm): -267.287 -36.358 -32.656 -31.047 -148.604 -79.997 -28.591 -80.782 -148.409 Total shielding tensor (ppm): -3.294 -42.566 -38.614 -36.527 99.590 -63.269 -33.318 -64.389 99.195 Diagonalized sT*s matrix: sDSO 257.530 270.889 231.373 iso= 253.264 sPSO -296.561 -199.630 -68.109 iso= -188.100 --------------- --------------- --------------- Total -39.031 71.258 163.264 iso= 65.164 Orientation: X 0.8826886 -0.4697176 0.0150422 Y 0.3372327 0.6107825 -0.7163930 Z 0.3273148 0.6374246 0.6975348 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 251.357 -4.077 2.466 -3.988 248.361 -4.331 2.197 -2.462 239.022 Paramagnetic contribution to the shielding tensor (ppm): -105.799 -8.719 -3.094 -10.329 -110.547 2.279 -1.980 -2.656 -98.885 Total shielding tensor (ppm): 145.559 -12.797 -0.628 -14.317 137.814 -2.052 0.217 -5.118 140.137 Diagonalized sT*s matrix: sDSO 244.622 239.252 254.866 iso= 246.247 sPSO -117.715 -98.690 -98.826 iso= -105.077 --------------- --------------- --------------- Total 126.907 140.563 156.040 iso= 141.170 Orientation: X 0.5730974 -0.2336762 -0.7854647 Y 0.7876866 -0.1073419 0.6066528 Z 0.2260736 0.9663711 -0.1225462 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.188 2.012 5.500 1.583 261.802 2.481 4.932 3.842 227.229 Paramagnetic contribution to the shielding tensor (ppm): -279.253 61.185 -19.384 54.860 -261.244 -10.464 -18.692 -5.105 -81.959 Total shielding tensor (ppm): -11.065 63.197 -13.884 56.443 0.558 -7.983 -13.760 -1.263 145.270 Diagonalized sT*s matrix: sDSO 268.851 262.007 226.362 iso= 252.406 sPSO -224.183 -319.062 -79.211 iso= -207.485 --------------- --------------- --------------- Total 44.667 -57.055 147.151 iso= 44.921 Orientation: X 0.8346046 0.5369455 -0.1229827 Y 0.5344759 -0.8433858 -0.0550981 Z 0.1333065 0.0197461 0.9908781 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.331 -0.133 2.937 -3.245 25.713 0.664 2.422 0.662 15.089 Paramagnetic contribution to the shielding tensor (ppm): -18.789 0.362 -2.670 3.970 0.988 -0.148 -1.989 -0.074 8.505 Total shielding tensor (ppm): 25.542 0.229 0.266 0.724 26.701 0.516 0.434 0.588 23.594 Diagonalized sT*s matrix: sDSO 14.874 43.123 27.135 iso= 28.378 sPSO 8.590 -17.742 -0.143 iso= -3.098 --------------- --------------- --------------- Total 23.464 25.381 26.992 iso= 25.279 Orientation: X -0.1300867 0.9270582 0.3516257 Y -0.1467019 -0.3687323 0.9178862 Z 0.9805896 0.0678206 0.1839684 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.594 3.321 -2.998 3.119 30.243 -8.657 -4.563 -5.299 32.082 Paramagnetic contribution to the shielding tensor (ppm): 1.763 -1.535 0.577 -0.995 -0.330 5.384 2.007 1.294 -3.724 Total shielding tensor (ppm): 28.357 1.786 -2.421 2.124 29.913 -3.273 -2.556 -4.004 28.358 Diagonalized sT*s matrix: sDSO 24.613 24.748 39.558 iso= 29.640 sPSO 0.548 2.283 -5.122 iso= -0.764 --------------- --------------- --------------- Total 25.161 27.031 34.435 iso= 28.876 Orientation: X 0.3362369 0.8229405 -0.4579450 Y 0.4756702 -0.5680715 -0.6715897 Z 0.8128238 -0.0079824 0.5824549 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.009 5.674 6.189 5.054 29.945 5.276 5.802 2.797 31.415 Paramagnetic contribution to the shielding tensor (ppm): 3.202 -3.465 -3.459 -2.738 -1.703 -1.964 -2.645 1.258 -3.186 Total shielding tensor (ppm): 30.211 2.209 2.731 2.316 28.242 3.312 3.156 4.055 28.230 Diagonalized sT*s matrix: sDSO 26.546 22.250 39.573 iso= 29.457 sPSO -2.054 5.088 -4.721 iso= -0.562 --------------- --------------- --------------- Total 24.492 27.338 34.852 iso= 28.894 Orientation: X 0.1211326 0.7709160 0.6253123 Y 0.6517708 -0.5369011 0.5356603 Z -0.7486800 -0.3426744 0.5674967 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.230 -4.825 -0.399 -5.162 42.657 -3.872 2.824 -3.087 28.718 Paramagnetic contribution to the shielding tensor (ppm): 1.750 3.196 0.714 3.067 -9.395 4.486 -3.093 2.617 -4.475 Total shielding tensor (ppm): 29.980 -1.629 0.315 -2.095 33.262 0.614 -0.269 -0.471 24.244 Diagonalized sT*s matrix: sDSO 28.824 26.928 43.854 iso= 33.202 sPSO -4.580 2.212 -9.751 iso= -4.040 --------------- --------------- --------------- Total 24.244 29.140 34.103 iso= 29.162 Orientation: X -0.0123984 0.9100397 -0.4143357 Y -0.0191397 0.4140757 0.9100412 Z 0.9997399 0.0192133 0.0122840 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.073 -0.230 -3.052 0.943 28.447 -2.749 -0.628 -6.187 41.905 Paramagnetic contribution to the shielding tensor (ppm): 1.239 0.983 1.779 -1.195 -2.500 3.168 -0.910 7.625 -8.014 Total shielding tensor (ppm): 29.312 0.752 -1.273 -0.252 25.947 0.419 -1.538 1.438 33.891 Diagonalized sT*s matrix: sDSO 29.808 27.805 40.812 iso= 32.809 sPSO -4.019 1.186 -6.444 iso= -3.092 --------------- --------------- --------------- Total 25.790 28.991 34.369 iso= 29.717 Orientation: X -0.1318664 -0.9554257 -0.2641457 Y 0.9808930 -0.1642199 0.1043104 Z -0.1430388 -0.2453436 0.9588255 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.831 0.169 -2.508 -1.835 27.592 -4.368 -5.039 -4.731 39.212 Paramagnetic contribution to the shielding tensor (ppm): -3.890 0.016 2.455 2.773 -1.397 2.897 4.894 3.759 -5.853 Total shielding tensor (ppm): 26.941 0.185 -0.052 0.938 26.194 -1.470 -0.145 -0.972 33.359 Diagonalized sT*s matrix: sDSO 28.253 28.812 40.570 iso= 32.545 sPSO -2.504 -1.633 -7.003 iso= -3.713 --------------- --------------- --------------- Total 25.749 27.179 33.567 iso= 28.832 Orientation: X -0.4061557 0.9132873 -0.0307233 Y 0.9037644 0.3964963 -0.1612468 Z 0.1350830 0.0932579 0.9864358 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.135 4.849 4.034 2.713 28.743 8.873 3.072 8.480 32.935 Paramagnetic contribution to the shielding tensor (ppm): -5.585 -6.627 -4.643 -4.173 -5.247 -8.626 -3.285 -8.634 -9.212 Total shielding tensor (ppm): 27.549 -1.778 -0.609 -1.460 23.497 0.247 -0.212 -0.154 23.724 Diagonalized sT*s matrix: sDSO 33.944 30.653 30.217 iso= 31.605 sPSO -11.025 -6.955 -2.063 iso= -6.681 --------------- --------------- --------------- Total 22.918 23.698 28.153 iso= 24.923 Orientation: X 0.3404742 -0.0493107 -0.9389599 Y 0.9325824 0.1450156 0.3305460 Z 0.1198643 -0.9881998 0.0953604 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.429 -0.470 -0.689 0.894 32.953 7.172 2.229 7.480 32.858 Paramagnetic contribution to the shielding tensor (ppm): -2.367 -3.075 -2.791 -2.411 -7.682 -6.350 -3.987 -6.368 -7.842 Total shielding tensor (ppm): 28.062 -3.545 -3.480 -1.518 25.271 0.822 -1.758 1.112 25.016 Diagonalized sT*s matrix: sDSO 36.814 25.805 33.622 iso= 32.080 sPSO -13.515 -1.607 -2.770 iso= -5.964 --------------- --------------- --------------- Total 23.299 24.199 30.852 iso= 26.116 Orientation: X -0.6186325 0.1086060 -0.7781379 Y -0.4272328 0.7846742 0.4491755 Z -0.6593678 -0.6103206 0.4390249 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.086 -1.340 -0.287 -0.257 18.816 6.824 -0.349 7.078 20.140 Paramagnetic contribution to the shielding tensor (ppm): -15.659 -0.099 -0.970 -1.896 6.664 -6.208 -1.730 -6.461 5.207 Total shielding tensor (ppm): 27.428 -1.438 -1.256 -2.152 25.480 0.615 -2.079 0.616 25.347 Diagonalized sT*s matrix: sDSO 31.551 12.552 37.938 iso= 27.347 sPSO -7.369 12.243 -8.661 iso= -1.262 --------------- --------------- --------------- Total 24.182 24.795 29.277 iso= 26.085 Orientation: X 0.5941653 0.0191269 -0.8041155 Y 0.5703793 0.6948648 0.4379845 Z 0.5671288 -0.7188860 0.4019549 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.076 2.601 2.624 3.476 33.439 5.233 -0.259 5.205 33.415 Paramagnetic contribution to the shielding tensor (ppm): 0.292 -2.266 -1.216 -3.159 -2.253 -1.429 2.089 -1.076 -5.255 Total shielding tensor (ppm): 27.368 0.334 1.408 0.317 31.186 3.804 1.830 4.130 28.160 Diagonalized sT*s matrix: sDSO 28.924 25.878 39.128 iso= 31.310 sPSO -4.058 1.839 -4.997 iso= -2.405 --------------- --------------- --------------- Total 24.866 27.717 34.132 iso= 28.905 Orientation: X 0.4357273 0.8821799 0.1786066 Y 0.4593601 -0.3886001 0.7987354 Z -0.7740349 0.2659861 0.5745620 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.044 1.866 -5.947 3.239 29.291 -8.188 -4.313 -7.232 34.293 Paramagnetic contribution to the shielding tensor (ppm): 0.290 -0.382 4.147 -2.140 0.624 5.431 2.645 3.576 -5.506 Total shielding tensor (ppm): 29.334 1.484 -1.801 1.099 29.915 -2.757 -1.668 -3.656 28.788 Diagonalized sT*s matrix: sDSO 24.381 26.874 41.374 iso= 30.876 sPSO 1.622 1.518 -7.731 iso= -1.531 --------------- --------------- --------------- Total 26.003 28.391 33.642 iso= 29.346 Orientation: X 0.1834330 0.8797893 -0.4385467 Y 0.5804224 -0.4569834 -0.6740000 Z 0.7933865 0.1309084 0.5944752 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.243 -8.786 1.296 -6.552 40.221 0.839 1.054 0.819 16.210 Paramagnetic contribution to the shielding tensor (ppm): -3.923 9.820 -0.858 6.868 -14.069 -0.349 -0.490 -0.103 7.212 Total shielding tensor (ppm): 26.320 1.035 0.437 0.316 26.151 0.489 0.564 0.716 23.423 Diagonalized sT*s matrix: sDSO 16.260 43.104 27.311 iso= 28.891 sPSO 6.993 -17.543 -0.230 iso= -3.593 --------------- --------------- --------------- Total 23.253 25.561 27.081 iso= 25.298 Orientation: X -0.1187472 -0.6855346 -0.7182906 Y -0.1732500 0.7266171 -0.6648399 Z 0.9776930 0.0454959 -0.2050526 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 44.302 158.373 1 C 147.933 13.173 2 C 150.532 6.107 3 C 137.129 17.428 4 C 27.526 169.889 5 C 65.164 147.150 6 C 141.170 22.305 7 C 44.921 153.344 8 H 25.279 2.569 9 H 28.876 8.339 10 H 28.894 8.937 11 H 29.162 7.411 12 H 29.717 6.978 13 H 28.832 7.103 14 H 24.923 4.845 15 H 26.116 7.103 16 H 26.085 4.789 17 H 28.905 7.840 18 H 29.346 6.445 19 H 25.298 2.674 NMR shielding tensor and spin rotation calculation done in 2.7 sec Maximum memory used throughout the entire PROP-calculation: 103.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 124.765 sec (= 2.079 min) Startup calculation ... 3.241 sec (= 0.054 min) 2.6 % SCF iterations ... 51.219 sec (= 0.854 min) 41.1 % Property integrals ... 59.918 sec (= 0.999 min) 48.0 % SCF Response ... 6.760 sec (= 0.113 min) 5.4 % Property calculations ... 3.625 sec (= 0.060 min) 2.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 5 seconds 434 msec