***************** * 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 12:00:54 2026 * Host name: algochem-pc1 * Process ID: 36144 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} *********************************** *************************************** 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 -0.702780 1.349067 -0.348642 C -1.484823 0.062473 -0.267559 C -0.694234 -1.054700 0.429140 C 0.755359 -1.097025 -0.070272 C 1.476625 0.227852 0.218527 C 0.623492 1.425968 -0.113232 H -1.258693 2.265561 -0.611875 H -1.776100 -0.256012 -1.296736 H -2.448648 0.241560 0.257783 H -0.693134 -0.870301 1.526581 H -1.193269 -2.034128 0.276421 H 0.754585 -1.279497 -1.168033 H 1.305897 -1.944777 0.387800 H 1.777243 0.276328 1.292219 H 2.433228 0.279934 -0.346476 H 1.125252 2.407698 -0.165646 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 4 C 6.0000 0 12.011 2.790417 0.430578 0.412956 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977 6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276 7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476 8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820 10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360 11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262 12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745 15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507809612509 0.00000000 0.00000000 C 2 1 0 1.535739553261 112.21696364 0.00000000 C 3 2 1 1.533793863926 111.03226572 315.83656787 C 4 3 2 1.535880389316 111.02660413 60.48392808 C 1 2 3 1.349195704813 123.30541268 13.80365465 H 1 2 3 1.103762713582 117.39447764 194.00247922 H 2 1 3 1.116010879554 109.22555985 237.50303374 H 2 1 3 1.112211760933 109.72274370 123.15227832 H 3 2 1 1.112825660057 109.10820734 75.93053073 H 3 2 1 1.109791976620 110.37025103 192.50943701 H 4 3 2 1.112823365580 108.96957260 300.29375387 H 4 3 2 1.109777229957 110.82586395 183.54466863 H 5 4 3 1.116035669396 110.17352983 77.90296746 H 5 4 3 1.112218604566 110.41260697 193.15572270 H 6 1 2 1.103768144991 119.29291936 181.57290417 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849347229736 0.00000000 0.00000000 C 2 1 0 2.902127168694 112.21696364 0.00000000 C 3 2 1 2.898450348710 111.03226572 315.83656787 C 4 3 2 2.902393310268 111.02660413 60.48392808 C 1 2 3 2.549610383159 123.30541268 13.80365465 H 1 2 3 2.085809245504 117.39447764 194.00247922 H 2 1 3 2.108954924834 109.22555985 237.50303374 H 2 1 3 2.101775631090 109.72274370 123.15227832 H 3 2 1 2.102935732308 109.10820734 75.93053073 H 3 2 1 2.097202901435 110.37025103 192.50943701 H 4 3 2 2.102931396375 108.96957260 300.29375387 H 4 3 2 2.097175034281 110.82586395 183.54466863 H 5 4 3 2.109001770846 110.17352983 77.90296746 H 5 4 3 2.101788563681 110.41260697 193.15572270 H 6 1 2 2.085819509379 119.29291936 181.57290417 --------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 ---------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 ************************************************************ * 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 ... 16 Number of basis functions ... 762 Number of shells ... 230 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 ... 3326 # of shells in Aux-J ... 790 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3326 # of shells in Aux-JK ... 790 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3326 # of shells in Aux-C ... 790 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 230 => 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 ... 26565 Shell pairs after pre-screening ... 23872 Total number of primitive shell pairs ... 66115 Primitive shell pairs kept ... 45016 la=0 lb=0: 2391 shell pairs la=1 lb=0: 5665 shell pairs la=1 lb=1: 3289 shell pairs la=2 lb=0: 2902 shell pairs la=2 lb=1: 3365 shell pairs la=2 lb=2: 895 shell pairs la=3 lb=0: 1426 shell pairs la=3 lb=1: 1601 shell pairs la=3 lb=2: 836 shell pairs la=3 lb=3: 210 shell pairs la=4 lb=0: 414 shell pairs la=4 lb=1: 483 shell pairs la=4 lb=2: 255 shell pairs la=4 lb=3: 119 shell pairs la=4 lb=4: 21 shell pairs Checking whether 4 symmetric matrices of dimension 762 fit in memory :Max Core in MB = 4096.00 MB in use = 37.86 MB left = 4058.14 MB needed = 8.87 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910298638 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.338e-06 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.026 sec Total time needed ... 0.087 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 ... 71441 Total number of batches ... 1124 Average number of points per batch ... 63 Average number of grid points per atom ... 4465 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 62.9 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 .... 3326 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 762 Nuclear Repulsion ENuc .... 235.3989102986 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 ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 45.994329030 EX = -33.596370154 EC = -1.495315369 EX+EC = -35.091685522 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 ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 61.0 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 -234.6005556469375790 0.00e+00 1.32e-03 1.89e-02 1.51e-01 0.700 1.9 2 -234.6920936144944392 -9.15e-02 9.41e-04 1.45e-02 7.16e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -234.7239414465819607 -3.18e-02 4.56e-04 6.00e-03 2.38e-02 0.700 1.8 4 -234.7429699629842332 -1.90e-02 9.56e-04 1.82e-02 1.48e-02 0.000 1.8 5 -234.7863126730140095 -4.33e-02 1.38e-04 2.23e-03 5.91e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -234.7867010755629451 -3.88e-04 5.45e-05 7.00e-04 1.16e-03 1.8 *** Restarting incremental Fock matrix formation *** 7 -234.7867250175072797 -2.39e-05 4.90e-05 6.86e-04 2.17e-04 1.8 8 -234.7867271473787412 -2.13e-06 1.26e-05 1.92e-04 1.00e-04 1.6 9 -234.7867276071883396 -4.60e-07 9.62e-06 1.20e-04 6.55e-05 1.7 10 -234.7867278981460402 -2.91e-07 2.04e-06 4.81e-05 2.23e-05 1.5 11 -234.7867279971723917 -9.90e-08 1.53e-06 3.72e-05 8.47e-06 1.4 12 -234.7867279546780708 4.25e-08 1.93e-06 6.13e-05 4.47e-06 1.4 13 -234.7867279475424027 7.14e-09 6.71e-07 2.26e-05 8.22e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.78672799035789 Eh -6388.87167 eV Components: Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV Electronic Energy : -470.18563828899556 Eh -12794.40167 eV One Electron Energy: -780.84014226077170 Eh -21247.74049 eV Two Electron Energy: 310.65450397177614 Eh 8453.33881 eV Virial components: Potential Energy : -468.19349410977895 Eh -12740.19267 eV Kinetic Energy : 233.40676611942104 Eh 6351.32100 eV Virial Ratio : 2.00591226164468 DFT components: N(Alpha) : 23.000001931925 electrons N(Beta) : 23.000001931925 electrons N(Total) : 46.000003863851 electrons E(X) : -34.851050617106 Eh E(C) : -1.495494643446 Eh E(XC) : -36.346545260552 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1357e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2559e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7072e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1617e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2178e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3997e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.989943 -271.8402 1 2.0000 -9.989918 -271.8395 2 2.0000 -9.986343 -271.7422 3 2.0000 -9.986224 -271.7390 4 2.0000 -9.982450 -271.6363 5 2.0000 -9.981850 -271.6200 6 2.0000 -0.768490 -20.9117 7 2.0000 -0.682416 -18.5695 8 2.0000 -0.679457 -18.4890 9 2.0000 -0.564601 -15.3636 10 2.0000 -0.546456 -14.8698 11 2.0000 -0.462553 -12.5867 12 2.0000 -0.446203 -12.1418 13 2.0000 -0.402736 -10.9590 14 2.0000 -0.383076 -10.4240 15 2.0000 -0.362733 -9.8705 16 2.0000 -0.347608 -9.4589 17 2.0000 -0.339808 -9.2467 18 2.0000 -0.339040 -9.2257 19 2.0000 -0.290112 -7.8943 20 2.0000 -0.279578 -7.6077 21 2.0000 -0.269453 -7.3322 22 2.0000 -0.211599 -5.7579 23 0.0000 -0.014941 -0.4066 24 0.0000 -0.002603 -0.0708 25 0.0000 0.014020 0.3815 26 0.0000 0.016194 0.4407 27 0.0000 0.019573 0.5326 28 0.0000 0.041402 1.1266 29 0.0000 0.042363 1.1528 30 0.0000 0.049802 1.3552 31 0.0000 0.050621 1.3775 32 0.0000 0.070510 1.9187 33 0.0000 0.076620 2.0849 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.164277 1 C : -0.168750 2 C : -0.255512 3 C : -0.254112 4 C : -0.168800 5 C : -0.163465 6 H : 0.109481 7 H : 0.115823 8 H : 0.116726 9 H : 0.125993 10 H : 0.120266 11 H : 0.125344 12 H : 0.120136 13 H : 0.115775 14 H : 0.116508 15 H : 0.108862 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.246087 s : 3.246087 pz : 0.968198 p : 2.825792 px : 0.899828 py : 0.957766 dz2 : 0.005156 d : 0.083554 dxz : 0.021367 dyz : 0.011895 dx2y2 : 0.019400 dxy : 0.025735 f0 : 0.001083 f : 0.008264 f+1 : 0.000894 f-1 : 0.000593 f+2 : 0.000944 f-2 : 0.000737 f+3 : 0.001419 f-3 : 0.002594 g0 : 0.000029 g : 0.000579 g+1 : 0.000057 g-1 : 0.000024 g+2 : 0.000057 g-2 : 0.000020 g+3 : 0.000099 g-3 : 0.000012 g+4 : 0.000137 g-4 : 0.000145 1 C s : 3.263636 s : 3.263636 pz : 0.989362 p : 2.796338 px : 0.953802 py : 0.853174 dz2 : 0.025747 d : 0.101342 dxz : 0.017138 dyz : 0.016289 dx2y2 : 0.029094 dxy : 0.013074 f0 : 0.000779 f : 0.006973 f+1 : 0.000577 f-1 : 0.001081 f+2 : 0.000847 f-2 : 0.000989 f+3 : 0.001018 f-3 : 0.001682 g0 : 0.000041 g : 0.000461 g+1 : 0.000052 g-1 : 0.000057 g+2 : 0.000017 g-2 : 0.000061 g+3 : 0.000062 g-3 : 0.000032 g+4 : 0.000071 g-4 : 0.000068 2 C s : 3.288131 s : 3.288131 pz : 1.027116 p : 2.857376 px : 0.871447 py : 0.958813 dz2 : 0.036905 d : 0.102421 dxz : 0.012393 dyz : 0.010242 dx2y2 : 0.017814 dxy : 0.025067 f0 : 0.000656 f : 0.007132 f+1 : 0.001201 f-1 : 0.000809 f+2 : 0.001058 f-2 : 0.000851 f+3 : 0.001007 f-3 : 0.001550 g0 : 0.000083 g : 0.000452 g+1 : 0.000037 g-1 : 0.000046 g+2 : 0.000031 g-2 : 0.000029 g+3 : 0.000051 g-3 : 0.000030 g+4 : 0.000060 g-4 : 0.000086 3 C s : 3.287291 s : 3.287291 pz : 1.046624 p : 2.856769 px : 0.877537 py : 0.932608 dz2 : 0.033241 d : 0.102468 dxz : 0.013187 dyz : 0.015007 dx2y2 : 0.015073 dxy : 0.025960 f0 : 0.000882 f : 0.007132 f+1 : 0.000991 f-1 : 0.000539 f+2 : 0.000884 f-2 : 0.001036 f+3 : 0.000997 f-3 : 0.001802 g0 : 0.000082 g : 0.000452 g+1 : 0.000040 g-1 : 0.000051 g+2 : 0.000030 g-2 : 0.000017 g+3 : 0.000056 g-3 : 0.000014 g+4 : 0.000078 g-4 : 0.000083 4 C s : 3.263251 s : 3.263251 pz : 1.003951 p : 2.796536 px : 0.953143 py : 0.839443 dz2 : 0.026064 d : 0.101578 dxz : 0.018840 dyz : 0.014428 dx2y2 : 0.029340 dxy : 0.012906 f0 : 0.000817 f : 0.006974 f+1 : 0.000492 f-1 : 0.000920 f+2 : 0.000886 f-2 : 0.001028 f+3 : 0.001079 f-3 : 0.001752 g0 : 0.000069 g : 0.000461 g+1 : 0.000066 g-1 : 0.000035 g+2 : 0.000015 g-2 : 0.000040 g+3 : 0.000059 g-3 : 0.000011 g+4 : 0.000089 g-4 : 0.000076 5 C s : 3.246248 s : 3.246248 pz : 0.968030 p : 2.824749 px : 0.895104 py : 0.961615 dz2 : 0.009446 d : 0.083628 dxz : 0.021540 dyz : 0.006710 dx2y2 : 0.022608 dxy : 0.023324 f0 : 0.000831 f : 0.008261 f+1 : 0.001011 f-1 : 0.000869 f+2 : 0.000868 f-2 : 0.000644 f+3 : 0.001472 f-3 : 0.002565 g0 : 0.000036 g : 0.000579 g+1 : 0.000053 g-1 : 0.000012 g+2 : 0.000060 g-2 : 0.000031 g+3 : 0.000087 g-3 : 0.000017 g+4 : 0.000128 g-4 : 0.000154 6 H s : 0.843157 s : 0.843157 pz : 0.017084 p : 0.042464 px : 0.010645 py : 0.014735 dz2 : 0.000667 d : 0.004819 dxz : 0.000508 dyz : 0.000875 dx2y2 : 0.001563 dxy : 0.001205 f0 : 0.000010 f : 0.000080 f+1 : 0.000005 f-1 : 0.000012 f+2 : 0.000003 f-2 : 0.000012 f+3 : 0.000045 f-3 : -0.000006 7 H s : 0.835072 s : 0.835072 pz : 0.011778 p : 0.043415 px : 0.018388 py : 0.013248 dz2 : 0.001448 d : 0.005607 dxz : 0.001834 dyz : 0.001534 dx2y2 : 0.000253 dxy : 0.000537 f0 : 0.000026 f : 0.000085 f+1 : 0.000025 f-1 : 0.000025 f+2 : 0.000000 f-2 : 0.000009 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.836960 s : 0.836960 pz : 0.012284 p : 0.040500 px : 0.014351 py : 0.013865 dz2 : 0.001181 d : 0.005728 dxz : 0.001230 dyz : 0.000428 dx2y2 : 0.001156 dxy : 0.001733 f0 : 0.000017 f : 0.000086 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000035 f-2 : 0.000005 f+3 : 0.000018 f-3 : 0.000009 9 H s : 0.825590 s : 0.825590 pz : 0.014757 p : 0.042894 px : 0.013983 py : 0.014154 dz2 : 0.001630 d : 0.005440 dxz : 0.001859 dyz : 0.001614 dx2y2 : 0.000165 dxy : 0.000173 f0 : 0.000067 f : 0.000083 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.836170 s : 0.836170 pz : 0.013640 p : 0.037885 px : 0.012562 py : 0.011684 dz2 : 0.000650 d : 0.005594 dxz : 0.000350 dyz : 0.001312 dx2y2 : 0.001757 dxy : 0.001524 f0 : 0.000003 f : 0.000085 f+1 : 0.000005 f-1 : 0.000021 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000048 f-3 : 0.000003 11 H s : 0.826212 s : 0.826212 pz : 0.012940 p : 0.042920 px : 0.014056 py : 0.015925 dz2 : 0.001421 d : 0.005441 dxz : 0.001826 dyz : 0.001819 dx2y2 : 0.000183 dxy : 0.000193 f0 : 0.000066 f : 0.000083 f+1 : 0.000001 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.836216 s : 0.836216 pz : 0.012636 p : 0.037968 px : 0.012493 py : 0.012839 dz2 : 0.001129 d : 0.005594 dxz : 0.000542 dyz : 0.000918 dx2y2 : 0.001680 dxy : 0.001326 f0 : 0.000017 f : 0.000085 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000028 f+3 : 0.000030 f-3 : 0.000003 13 H s : 0.835142 s : 0.835142 pz : 0.011036 p : 0.043392 px : 0.018468 py : 0.013889 dz2 : 0.001358 d : 0.005606 dxz : 0.001984 dyz : 0.001723 dx2y2 : 0.000151 dxy : 0.000390 f0 : 0.000048 f : 0.000085 f+1 : 0.000032 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.837108 s : 0.837108 pz : 0.012481 p : 0.040562 px : 0.014459 py : 0.013623 dz2 : 0.001324 d : 0.005735 dxz : 0.001178 dyz : 0.000364 dx2y2 : 0.001114 dxy : 0.001755 f0 : 0.000017 f : 0.000086 f+1 : 0.000004 f-1 : -0.000000 f+2 : 0.000041 f-2 : -0.000001 f+3 : 0.000022 f-3 : 0.000004 15 H s : 0.843710 s : 0.843710 pz : 0.017289 p : 0.042520 px : 0.010385 py : 0.014846 dz2 : 0.000582 d : 0.004827 dxz : 0.000388 dyz : 0.000961 dx2y2 : 0.001627 dxy : 0.001270 f0 : 0.000001 f : 0.000080 f+1 : 0.000006 f-1 : 0.000026 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000051 f-3 : -0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.083027 1 C : 0.089124 2 C : 0.110469 3 C : 0.110561 4 C : 0.089171 5 C : 0.083009 6 H : -0.078873 7 H : -0.050287 8 H : -0.051639 9 H : -0.047722 10 H : -0.054122 11 H : -0.047780 12 H : -0.054132 13 H : -0.050294 14 H : -0.051648 15 H : -0.078865 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.558621 s : 2.558621 pz : 0.797945 p : 2.756371 px : 1.016730 py : 0.941695 dz2 : 0.041711 d : 0.546309 dxz : 0.091505 dyz : 0.057582 dx2y2 : 0.151178 dxy : 0.204333 f0 : 0.003819 f : 0.052792 f+1 : 0.004523 f-1 : 0.003005 f+2 : 0.007709 f-2 : 0.005041 f+3 : 0.010780 f-3 : 0.017916 g0 : 0.000193 g : 0.002879 g+1 : 0.000417 g-1 : 0.000262 g+2 : 0.000321 g-2 : 0.000268 g+3 : 0.000297 g-3 : 0.000100 g+4 : 0.000410 g-4 : 0.000610 1 C s : 2.496583 s : 2.496583 pz : 0.935975 p : 2.768434 px : 0.924785 py : 0.907675 dz2 : 0.114575 d : 0.583699 dxz : 0.098977 dyz : 0.103315 dx2y2 : 0.143988 dxy : 0.122843 f0 : 0.008028 f : 0.060329 f+1 : 0.005469 f-1 : 0.008993 f+2 : 0.008191 f-2 : 0.007967 f+3 : 0.009073 f-3 : 0.012608 g0 : 0.000104 g : 0.001831 g+1 : 0.000225 g-1 : 0.000241 g+2 : 0.000063 g-2 : 0.000213 g+3 : 0.000270 g-3 : 0.000156 g+4 : 0.000304 g-4 : 0.000254 2 C s : 2.494720 s : 2.494720 pz : 0.931434 p : 2.751041 px : 0.894449 py : 0.925158 dz2 : 0.166968 d : 0.582703 dxz : 0.091546 dyz : 0.054015 dx2y2 : 0.122473 dxy : 0.147701 f0 : 0.008366 f : 0.059315 f+1 : 0.008563 f-1 : 0.006918 f+2 : 0.008603 f-2 : 0.007017 f+3 : 0.009861 f-3 : 0.009989 g0 : 0.000333 g : 0.001752 g+1 : 0.000055 g-1 : 0.000081 g+2 : 0.000197 g-2 : 0.000204 g+3 : 0.000159 g-3 : 0.000222 g+4 : 0.000138 g-4 : 0.000363 3 C s : 2.494733 s : 2.494733 pz : 0.941504 p : 2.751030 px : 0.896939 py : 0.912587 dz2 : 0.141143 d : 0.582619 dxz : 0.087543 dyz : 0.079279 dx2y2 : 0.119837 dxy : 0.154817 f0 : 0.009926 f : 0.059306 f+1 : 0.006799 f-1 : 0.004594 f+2 : 0.007551 f-2 : 0.009265 f+3 : 0.009198 f-3 : 0.011972 g0 : 0.000257 g : 0.001751 g+1 : 0.000070 g-1 : 0.000170 g+2 : 0.000215 g-2 : 0.000096 g+3 : 0.000267 g-3 : 0.000117 g+4 : 0.000267 g-4 : 0.000292 4 C s : 2.496597 s : 2.496597 pz : 0.943435 p : 2.768447 px : 0.925201 py : 0.899810 dz2 : 0.116662 d : 0.583635 dxz : 0.099896 dyz : 0.089246 dx2y2 : 0.151730 dxy : 0.126100 f0 : 0.008980 f : 0.060320 f+1 : 0.005093 f-1 : 0.006881 f+2 : 0.009208 f-2 : 0.008035 f+3 : 0.009432 f-3 : 0.012692 g0 : 0.000167 g : 0.001830 g+1 : 0.000215 g-1 : 0.000132 g+2 : 0.000120 g-2 : 0.000195 g+3 : 0.000307 g-3 : 0.000100 g+4 : 0.000350 g-4 : 0.000244 5 C s : 2.558619 s : 2.558619 pz : 0.794386 p : 2.756370 px : 1.014947 py : 0.947037 dz2 : 0.055562 d : 0.546331 dxz : 0.094999 dyz : 0.039734 dx2y2 : 0.157492 dxy : 0.198544 f0 : 0.002616 f : 0.052792 f+1 : 0.004945 f-1 : 0.004806 f+2 : 0.006877 f-2 : 0.004899 f+3 : 0.011131 f-3 : 0.017517 g0 : 0.000277 g : 0.002879 g+1 : 0.000364 g-1 : 0.000134 g+2 : 0.000377 g-2 : 0.000393 g+3 : 0.000196 g-3 : 0.000129 g+4 : 0.000311 g-4 : 0.000698 6 H s : 0.779149 s : 0.779149 pz : 0.068270 p : 0.234975 px : 0.067831 py : 0.098875 dz2 : 0.006988 d : 0.063064 dxz : 0.006527 dyz : 0.013016 dx2y2 : 0.019475 dxy : 0.017057 f0 : 0.000147 f : 0.001684 f+1 : 0.000099 f-1 : 0.000213 f+2 : 0.000118 f-2 : 0.000284 f+3 : 0.000323 f-3 : 0.000500 7 H s : 0.747245 s : 0.747245 pz : 0.109382 p : 0.236254 px : 0.064238 py : 0.062633 dz2 : 0.020254 d : 0.065126 dxz : 0.020240 dyz : 0.017685 dx2y2 : 0.002495 dxy : 0.004451 f0 : 0.000463 f : 0.001662 f+1 : 0.000454 f-1 : 0.000363 f+2 : 0.000145 f-2 : 0.000210 f+3 : 0.000019 f-3 : 0.000008 8 H s : 0.750664 s : 0.750664 pz : 0.074898 p : 0.233867 px : 0.100407 py : 0.058562 dz2 : 0.013671 d : 0.065422 dxz : 0.015967 dyz : 0.004990 dx2y2 : 0.013163 dxy : 0.017632 f0 : 0.000121 f : 0.001685 f+1 : 0.000454 f-1 : 0.000032 f+2 : 0.000269 f-2 : 0.000234 f+3 : 0.000231 f-3 : 0.000344 9 H s : 0.747971 s : 0.747971 pz : 0.115230 p : 0.232565 px : 0.056713 py : 0.060621 dz2 : 0.021381 d : 0.065499 dxz : 0.021372 dyz : 0.020792 dx2y2 : 0.000977 dxy : 0.000976 f0 : 0.000556 f : 0.001687 f+1 : 0.000540 f-1 : 0.000496 f+2 : 0.000048 f-2 : 0.000045 f+3 : 0.000001 f-3 : 0.000001 10 H s : 0.756612 s : 0.756612 pz : 0.062689 p : 0.230856 px : 0.067669 py : 0.100498 dz2 : 0.007064 d : 0.064964 dxz : 0.004238 dyz : 0.016895 dx2y2 : 0.019356 dxy : 0.017411 f0 : 0.000170 f : 0.001690 f+1 : 0.000090 f-1 : 0.000244 f+2 : 0.000128 f-2 : 0.000204 f+3 : 0.000324 f-3 : 0.000530 11 H s : 0.748018 s : 0.748018 pz : 0.117201 p : 0.232579 px : 0.056860 py : 0.058518 dz2 : 0.020574 d : 0.065497 dxz : 0.021575 dyz : 0.021678 dx2y2 : 0.000866 dxy : 0.000805 f0 : 0.000504 f : 0.001687 f+1 : 0.000539 f-1 : 0.000548 f+2 : 0.000047 f-2 : 0.000047 f+3 : 0.000002 f-3 : 0.000001 12 H s : 0.756605 s : 0.756605 pz : 0.071705 p : 0.230869 px : 0.070195 py : 0.088969 dz2 : 0.012743 d : 0.064968 dxz : 0.007225 dyz : 0.012626 dx2y2 : 0.017682 dxy : 0.014690 f0 : 0.000110 f : 0.001690 f+1 : 0.000156 f-1 : 0.000336 f+2 : 0.000174 f-2 : 0.000255 f+3 : 0.000245 f-3 : 0.000414 13 H s : 0.747244 s : 0.747244 pz : 0.114491 p : 0.236265 px : 0.064742 py : 0.057033 dz2 : 0.020324 d : 0.065124 dxz : 0.021994 dyz : 0.019103 dx2y2 : 0.000998 dxy : 0.002705 f0 : 0.000496 f : 0.001662 f+1 : 0.000535 f-1 : 0.000413 f+2 : 0.000064 f-2 : 0.000145 f+3 : 0.000002 f-3 : 0.000007 14 H s : 0.750640 s : 0.750640 pz : 0.077654 p : 0.233897 px : 0.099903 py : 0.056341 dz2 : 0.015347 d : 0.065426 dxz : 0.015880 dyz : 0.004458 dx2y2 : 0.012442 dxy : 0.017298 f0 : 0.000145 f : 0.001685 f+1 : 0.000493 f-1 : 0.000002 f+2 : 0.000273 f-2 : 0.000229 f+3 : 0.000203 f-3 : 0.000340 15 H s : 0.779140 s : 0.779140 pz : 0.064760 p : 0.234976 px : 0.064697 py : 0.105520 dz2 : 0.005531 d : 0.063065 dxz : 0.004641 dyz : 0.014545 dx2y2 : 0.019835 dxy : 0.018512 f0 : 0.000198 f : 0.001684 f+1 : 0.000068 f-1 : 0.000163 f+2 : 0.000099 f-2 : 0.000248 f+3 : 0.000352 f-3 : 0.000555 ***************************** * 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 6.1643 6.0000 -0.1643 3.8372 3.8372 0.0000 1 C 6.1688 6.0000 -0.1688 3.7855 3.7855 0.0000 2 C 6.2555 6.0000 -0.2555 3.7681 3.7681 0.0000 3 C 6.2541 6.0000 -0.2541 3.7684 3.7684 -0.0000 4 C 6.1688 6.0000 -0.1688 3.7870 3.7870 -0.0000 5 C 6.1635 6.0000 -0.1635 3.8374 3.8374 0.0000 6 H 0.8905 1.0000 0.1095 1.0131 1.0131 0.0000 7 H 0.8842 1.0000 0.1158 1.0036 1.0036 0.0000 8 H 0.8833 1.0000 0.1167 0.9951 0.9951 -0.0000 9 H 0.8740 1.0000 0.1260 1.0204 1.0204 0.0000 10 H 0.8797 1.0000 0.1203 0.9914 0.9914 0.0000 11 H 0.8747 1.0000 0.1253 1.0205 1.0205 -0.0000 12 H 0.8799 1.0000 0.1201 0.9918 0.9918 -0.0000 13 H 0.8842 1.0000 0.1158 1.0037 1.0037 -0.0000 14 H 0.8835 1.0000 0.1165 0.9953 0.9953 -0.0000 15 H 0.8911 1.0000 0.1089 1.0133 1.0133 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9595 B( 0-C , 5-C ) : 1.8043 B( 0-C , 6-H ) : 1.0104 B( 1-C , 2-C ) : 0.8802 B( 1-C , 7-H ) : 0.9685 B( 1-C , 8-H ) : 0.9767 B( 2-C , 3-C ) : 0.8854 B( 2-C , 9-H ) : 0.9892 B( 2-C , 10-H ) : 0.9898 B( 3-C , 4-C ) : 0.8810 B( 3-C , 11-H ) : 0.9890 B( 3-C , 12-H ) : 0.9901 B( 4-C , 5-C ) : 0.9597 B( 4-C , 13-H ) : 0.9685 B( 4-C , 14-H ) : 0.9769 B( 5-C , 15-H ) : 1.0107 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 23 sec Total time .... 23.761 sec Sum of individual times .... 22.610 sec ( 95.2%) SCF preparation .... 0.485 sec ( 2.0%) Fock matrix formation .... 19.673 sec ( 82.8%) Startup .... 0.042 sec ( 0.2% of F) Split-RI-J .... 11.731 sec ( 59.6% of F) XC integration .... 8.826 sec ( 44.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.714 sec ( 8.1% of XC) Density eval. .... 2.994 sec ( 33.9% of XC) XC-Functional eval. .... 0.068 sec ( 0.8% of XC) XC-Potential eval. .... 4.189 sec ( 47.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.190 sec ( 0.8%) Total Energy calculation .... 0.076 sec ( 0.3%) Population analysis .... 0.106 sec ( 0.4%) Orbital Transformation .... 0.269 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.060 sec ( 4.5%) SOSCF solution .... 0.752 sec ( 3.2%) Finished LeanSCF after 23.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 76.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 762 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 ( 16 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0067, 0.2313, -0.0385) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 7.2 sec) DFT XC-terms ... done ( 13.5 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 23 NV= 739 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.1 sec) Recalculating density on grid ... done ( 0.4 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 3.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 24.6 sec) Property integrals calculated in 24.7 sec Maximum memory used throughout the entire PROPINT-calculation: 149.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.786727990358 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 762 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 ... -0.006672 0.231258 -0.038484 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 48 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 ... 762 Dimension of the CPSCF-problem ... 16997 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 = 8.1238e-02 ( 1.0 sec 0/ 3 done) ITERATION 1: ||err||_max = 9.2759e-04 ( 1.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.1386e-05 ( 1.0 sec 3/ 3 done) CP-SCF equations solved in 3.1 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 92.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 762 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 ... -0.006672 0.231258 -0.038484 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 ( 16 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 : -234.7867279903578890 Eh Basis : AO X Y Z Electronic contribution: -0.053572300 1.859917382 -0.309641541 Nuclear contribution : 0.057857428 -2.005255843 0.333694761 ----------------------------------------- Total Dipole Moment : 0.004285128 -0.145338461 0.024053220 ----------------------------------------- Magnitude (a.u.) : 0.147377705 Magnitude (Debye) : 0.374604357 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.156633 0.150076 0.084424 Rotational constants in MHz : 4695.726007 4499.179405 2530.956985 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000331 -0.147377 -0.000165 x,y,z [Debye]: 0.000842 -0.374603 -0.000420 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.7 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) : 266.628 5.140 5.971 4.338 262.745 -5.500 6.506 -6.356 229.247 Paramagnetic contribution to the shielding tensor (ppm): -216.949 9.183 -24.875 15.823 -319.037 45.252 -29.441 46.681 -90.859 Total shielding tensor (ppm): 49.679 14.323 -18.904 20.161 -56.292 39.752 -22.935 40.325 138.388 Diagonalized sT*s matrix: sDSO 269.670 261.947 227.002 iso= 252.873 sPSO -222.680 -326.445 -77.720 iso= -208.948 --------------- --------------- --------------- Total 46.990 -64.497 149.282 iso= 43.925 Orientation: X 0.9234636 -0.3375707 -0.1823759 Y 0.3694920 0.9105063 0.1856177 Z 0.1033953 -0.2387977 0.9655491 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.613 2.025 2.249 0.801 247.460 -3.964 3.059 -5.072 234.595 Paramagnetic contribution to the shielding tensor (ppm): -107.861 -0.510 -7.794 -3.044 -92.512 1.944 -4.745 4.304 -82.292 Total shielding tensor (ppm): 137.752 1.515 -5.545 -2.243 154.948 -2.020 -1.686 -0.768 152.302 Diagonalized sT*s matrix: sDSO 246.253 232.980 248.435 iso= 242.556 sPSO -109.374 -80.483 -92.809 iso= -94.222 --------------- --------------- --------------- Total 136.879 152.497 155.626 iso= 148.334 Orientation: X -0.9734331 -0.2194803 -0.0652416 Y -0.0440996 0.4593088 -0.8871813 Z -0.2246849 0.8607345 0.4567853 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.208 -0.494 -2.427 -1.439 247.073 -5.369 -2.408 -6.515 239.091 Paramagnetic contribution to the shielding tensor (ppm): -94.706 -1.872 -0.156 -0.290 -99.582 3.428 5.543 13.169 -86.529 Total shielding tensor (ppm): 154.502 -2.366 -2.583 -1.728 147.491 -1.941 3.135 6.654 152.562 Diagonalized sT*s matrix: sDSO 250.001 236.028 249.343 iso= 245.124 sPSO -103.914 -82.680 -94.223 iso= -93.606 --------------- --------------- --------------- Total 146.087 153.348 155.121 iso= 151.518 Orientation: X 0.2273352 0.2850523 -0.9311627 Y 0.9062580 0.2880161 0.3094239 Z -0.3563918 0.9142166 0.1928547 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.141 -0.416 -2.632 0.530 249.855 1.532 -3.007 2.613 236.297 Paramagnetic contribution to the shielding tensor (ppm): -94.746 2.199 -0.794 2.651 -103.036 2.229 5.662 -7.086 -82.807 Total shielding tensor (ppm): 154.395 1.783 -3.426 3.181 146.820 3.761 2.655 -4.473 153.490 Diagonalized sT*s matrix: sDSO 249.999 235.907 249.387 iso= 245.098 sPSO -103.926 -82.538 -94.125 iso= -93.529 --------------- --------------- --------------- Total 146.074 153.370 155.262 iso= 151.568 Orientation: X 0.2787646 -0.2697446 0.9216985 Y -0.9592178 -0.0314216 0.2809163 Z -0.0468144 -0.9624191 -0.2675030 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 245.736 -1.360 2.719 0.088 248.789 -0.820 2.960 0.332 233.037 Paramagnetic contribution to the shielding tensor (ppm): -107.888 -2.865 -7.376 0.476 -93.331 1.474 -5.087 -0.771 -81.284 Total shielding tensor (ppm): 137.848 -4.225 -4.657 0.564 155.458 0.654 -2.127 -0.439 151.753 Diagonalized sT*s matrix: sDSO 246.243 232.894 248.426 iso= 242.521 sPSO -109.344 -80.440 -92.719 iso= -94.168 --------------- --------------- --------------- Total 136.900 152.453 155.707 iso= 148.353 Orientation: X 0.9724004 -0.2011365 -0.1182439 Y 0.0861340 -0.1615275 0.9831021 Z 0.2168373 0.9661537 0.1397447 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.006 -2.735 7.291 -1.822 262.559 -5.584 7.490 -4.680 228.886 Paramagnetic contribution to the shielding tensor (ppm): -215.368 -10.382 -21.264 -18.142 -325.187 33.270 -23.331 31.617 -86.037 Total shielding tensor (ppm): 51.638 -13.117 -13.973 -19.964 -62.628 27.686 -15.841 26.938 142.849 Diagonalized sT*s matrix: sDSO 269.642 261.907 226.902 iso= 252.817 sPSO -222.678 -326.345 -77.568 iso= -208.864 --------------- --------------- --------------- Total 46.964 -64.438 149.334 iso= 43.953 Orientation: X -0.9414223 0.2848129 -0.1805704 Y 0.2649314 0.9559289 0.1265357 Z -0.2086515 -0.0712847 0.9753887 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.751 -5.595 3.172 -8.444 38.244 -5.426 3.984 -5.219 19.049 Paramagnetic contribution to the shielding tensor (ppm): -4.848 5.926 -2.652 9.254 -12.901 5.306 -3.708 4.957 4.654 Total shielding tensor (ppm): 26.903 0.331 0.520 0.810 25.342 -0.120 0.276 -0.262 23.703 Diagonalized sT*s matrix: sDSO 17.464 42.924 28.655 iso= 29.681 sPSO 6.149 -17.709 -1.536 iso= -4.365 --------------- --------------- --------------- Total 23.613 25.215 27.119 iso= 25.316 Orientation: X -0.1468953 -0.2689813 -0.9518775 Y 0.1553555 0.9440998 -0.2907582 Z 0.9768759 -0.1905904 -0.0968961 -------------- Nucleus 7H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.573 3.548 5.580 1.409 25.601 4.113 4.251 1.569 34.636 Paramagnetic contribution to the shielding tensor (ppm): 0.768 -2.696 -1.683 -0.121 1.801 -3.222 -0.170 -0.191 -3.501 Total shielding tensor (ppm): 28.340 0.852 3.897 1.288 27.402 0.891 4.081 1.379 31.135 Diagonalized sT*s matrix: sDSO 25.107 24.756 37.947 iso= 29.270 sPSO 0.376 2.329 -3.637 iso= -0.311 --------------- --------------- --------------- Total 25.482 27.085 34.310 iso= 28.959 Orientation: X 0.8209029 0.0135101 0.5709079 Y -0.1367943 -0.9659624 0.2195540 Z -0.5544418 0.2583295 0.7911133 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.187 0.089 -6.669 -1.733 23.796 1.072 -4.061 1.967 25.401 Paramagnetic contribution to the shielding tensor (ppm): -4.584 -2.143 4.586 -0.306 3.533 -1.383 1.159 -2.306 0.893 Total shielding tensor (ppm): 33.603 -2.054 -2.084 -2.038 27.329 -0.311 -2.902 -0.339 26.295 Diagonalized sT*s matrix: sDSO 24.395 23.354 39.636 iso= 29.128 sPSO 0.686 3.954 -4.798 iso= -0.053 --------------- --------------- --------------- Total 25.081 27.308 34.838 iso= 29.076 Orientation: X 0.3418534 0.0901635 -0.9354180 Y 0.4360808 0.8665092 0.2428895 Z 0.8324481 -0.4909504 0.2569006 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.832 0.650 -2.153 0.810 27.655 -0.990 -1.357 2.043 38.572 Paramagnetic contribution to the shielding tensor (ppm): 3.335 -1.057 0.325 -1.388 -1.426 -0.339 0.008 -3.409 -4.260 Total shielding tensor (ppm): 28.166 -0.408 -1.827 -0.578 26.230 -1.329 -1.350 -1.366 34.312 Diagonalized sT*s matrix: sDSO 28.219 24.481 38.358 iso= 30.353 sPSO -2.463 3.606 -3.493 iso= -0.784 --------------- --------------- --------------- Total 25.756 28.087 34.865 iso= 29.569 Orientation: X 0.3237057 0.9214027 -0.2150157 Y 0.9237642 -0.3569246 -0.1387969 Z 0.2046322 0.1536944 0.9666973 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.366 8.169 0.526 7.860 37.892 1.266 -1.338 -0.570 25.062 Paramagnetic contribution to the shielding tensor (ppm): 3.217 -4.812 -0.510 -4.757 -4.530 -1.965 1.474 0.243 0.162 Total shielding tensor (ppm): 29.584 3.357 0.016 3.103 33.362 -0.699 0.136 -0.327 25.224 Diagonalized sT*s matrix: sDSO 25.199 22.199 41.922 iso= 29.773 sPSO -0.032 5.572 -6.691 iso= -0.384 --------------- --------------- --------------- Total 25.167 27.771 35.231 iso= 29.390 Orientation: X -0.0872316 -0.8651643 -0.4938434 Y 0.0996701 0.4856659 -0.8684437 Z 0.9911894 -0.1249772 0.0438656 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.947 -1.498 -1.944 -1.366 28.344 4.366 -1.004 1.385 37.752 Paramagnetic contribution to the shielding tensor (ppm): 3.205 1.339 -0.065 1.531 -0.431 -0.945 -0.617 2.100 -5.088 Total shielding tensor (ppm): 28.152 -0.159 -2.009 0.165 27.912 3.421 -1.620 3.485 32.664 Diagonalized sT*s matrix: sDSO 28.216 24.474 38.353 iso= 30.348 sPSO -2.461 3.631 -3.485 iso= -0.771 --------------- --------------- --------------- Total 25.755 28.105 34.868 iso= 29.576 Orientation: X -0.3723072 0.8988454 -0.2312234 Y 0.7878650 0.4377670 0.4331614 Z -0.4905671 0.0209037 0.8711527 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.300 -8.094 3.431 -8.405 35.442 -4.878 1.465 -3.157 26.577 Paramagnetic contribution to the shielding tensor (ppm): 2.650 4.742 -2.260 5.339 -2.971 3.057 -0.241 0.967 -0.832 Total shielding tensor (ppm): 29.950 -3.352 1.171 -3.066 32.472 -1.821 1.224 -2.190 25.745 Diagonalized sT*s matrix: sDSO 25.187 22.206 41.926 iso= 29.773 sPSO -0.022 5.564 -6.694 iso= -0.384 --------------- --------------- --------------- Total 25.165 27.770 35.232 iso= 29.389 Orientation: X -0.0902974 0.8358623 -0.5414616 Y 0.2233181 0.5468317 0.8069103 Z 0.9705542 -0.0480563 -0.2360406 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.757 -1.363 6.546 0.195 24.728 -0.395 4.459 2.050 35.294 Paramagnetic contribution to the shielding tensor (ppm): 0.627 1.891 -2.583 -0.022 2.413 1.105 -0.149 -1.810 -3.946 Total shielding tensor (ppm): 28.383 0.528 3.963 0.174 27.141 0.711 4.310 0.240 31.348 Diagonalized sT*s matrix: sDSO 25.087 24.755 37.936 iso= 29.259 sPSO 0.384 2.337 -3.627 iso= -0.302 --------------- --------------- --------------- Total 25.471 27.092 34.309 iso= 28.957 Orientation: X 0.8163353 0.0442518 0.5758806 Y -0.0027712 -0.9967491 0.0805205 Z -0.5775716 0.0673276 0.8135589 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.133 -1.420 -6.374 1.167 22.977 -0.620 -4.459 -1.391 26.271 Paramagnetic contribution to the shielding tensor (ppm): -4.738 3.017 3.666 0.151 4.582 0.389 0.986 1.141 -0.008 Total shielding tensor (ppm): 33.396 1.597 -2.707 1.318 27.560 -0.231 -3.473 -0.250 26.263 Diagonalized sT*s matrix: sDSO 24.394 23.351 39.636 iso= 29.127 sPSO 0.681 3.955 -4.800 iso= -0.055 --------------- --------------- --------------- Total 25.075 27.306 34.837 iso= 29.073 Orientation: X 0.3588735 0.1416948 0.9225684 Y -0.1239312 -0.9724252 0.1975607 Z 0.9251221 -0.1852343 -0.3314172 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.939 5.825 1.151 8.780 40.331 -1.587 1.016 -1.768 17.791 Paramagnetic contribution to the shielding tensor (ppm): -3.985 -5.876 -0.559 -9.362 -15.083 1.203 -0.507 1.519 5.956 Total shielding tensor (ppm): 26.954 -0.051 0.592 -0.582 25.248 -0.384 0.509 -0.249 23.748 Diagonalized sT*s matrix: sDSO 17.476 42.898 28.688 iso= 29.687 sPSO 6.137 -17.679 -1.570 iso= -4.371 --------------- --------------- --------------- Total 23.613 25.219 27.117 iso= 25.316 Orientation: X -0.1474273 0.2120693 -0.9660703 Y 0.1611058 0.9688477 0.1880934 Z 0.9758638 -0.1279094 -0.1770002 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 43.925 158.035 1 C 148.334 10.938 2 C 151.518 5.404 3 C 151.568 5.540 4 C 148.353 11.031 5 C 43.953 158.071 6 H 25.316 2.705 7 H 28.959 8.026 8 H 29.076 8.644 9 H 29.569 7.943 10 H 29.390 8.762 11 H 29.576 7.938 12 H 29.389 8.764 13 H 28.957 8.027 14 H 29.073 8.646 15 H 25.316 2.702 NMR shielding tensor and spin rotation calculation done in 1.7 sec Maximum memory used throughout the entire PROP-calculation: 71.3 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 ... 59.605 sec (= 0.993 min) Startup calculation ... 2.163 sec (= 0.036 min) 3.6 % SCF iterations ... 25.194 sec (= 0.420 min) 42.3 % Property integrals ... 25.404 sec (= 0.423 min) 42.6 % SCF Response ... 4.133 sec (= 0.069 min) 6.9 % Property calculations ... 2.711 sec (= 0.045 min) 4.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 478 msec