***************** * 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 11:20:43 2026 * Host name: algochem-pc1 * Process ID: 13082 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0} *********************************** *************************************** 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 0.669546 -0.025845 -0.014868 C -0.669828 0.025287 0.014881 H 1.213458 -0.984808 -0.017445 H 1.284394 0.888921 -0.038086 H -1.211962 0.985303 0.017406 H -1.285608 -0.888858 0.038113 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.265259 -0.048840 -0.028096 1 C 6.0000 0 12.011 -1.265791 0.047786 0.028121 2 H 1.0000 0 1.008 2.293103 -1.861017 -0.032966 3 H 1.0000 0 1.008 2.427153 1.679817 -0.071972 4 H 1.0000 0 1.008 -2.290276 1.861953 0.032893 5 H 1.0000 0 1.008 -2.429447 -1.679698 0.072023 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.340679751582 0.00000000 0.00000000 H 1 2 0 1.102477636980 121.74230675 0.00000000 H 1 2 3 1.102440008973 121.73514641 179.99650350 H 2 1 3 1.102518194787 121.63490351 180.00007043 H 2 1 3 1.102445379712 121.79335541 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.533517563783 0.00000000 0.00000000 H 1 2 0 2.083380802666 121.74230675 0.00000000 H 1 2 3 2.083309696036 121.73514641 179.99650350 H 2 1 3 2.083457445813 121.63490351 180.00007043 H 2 1 3 2.083319845263 121.79335541 0.00000000 --------------------- 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 ... 6 Number of basis functions ... 276 Number of shells ... 84 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 ... 1200 # of shells in Aux-J ... 288 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 1200 # of shells in Aux-JK ... 288 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 1200 # of shells in Aux-C ... 288 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3503 Total number of primitive shell pairs ... 8926 Primitive shell pairs kept ... 7459 la=0 lb=0: 350 shell pairs la=1 lb=0: 824 shell pairs la=1 lb=1: 502 shell pairs la=2 lb=0: 416 shell pairs la=2 lb=1: 500 shell pairs la=2 lb=2: 134 shell pairs la=3 lb=0: 208 shell pairs la=3 lb=1: 244 shell pairs la=3 lb=2: 124 shell pairs la=3 lb=3: 34 shell pairs la=4 lb=0: 52 shell pairs la=4 lb=1: 64 shell pairs la=4 lb=2: 32 shell pairs la=4 lb=3: 16 shell pairs la=4 lb=4: 3 shell pairs Checking whether 4 symmetric matrices of dimension 276 fit in memory :Max Core in MB = 4096.00 MB in use = 11.09 MB left = 4084.91 MB needed = 1.17 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998199432698 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.271e-05 Time for diagonalization ... 0.013 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.015 sec Total time needed ... 0.033 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 ... 26781 Total number of batches ... 422 Average number of points per batch ... 63 Average number of grid points per atom ... 4464 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 32.5 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 .... 1200 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 16 Basis Dimension Dim .... 276 Nuclear Repulsion ENuc .... 32.9981994327 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 ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 15.998999959 EX = -11.338964877 EC = -0.486834323 EX+EC = -11.825799200 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 18.3 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 -78.5619191309586427 0.00e+00 1.40e-03 2.00e-02 1.69e-01 0.700 0.2 2 -78.5990228499399564 -3.71e-02 1.00e-03 1.11e-02 8.34e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -78.6130639909585085 -1.40e-02 6.29e-04 7.93e-03 2.70e-02 0.700 0.3 4 -78.6209276142108990 -7.86e-03 1.47e-03 2.36e-02 1.43e-02 0.000 0.6 5 -78.6383784176178295 -1.75e-02 1.56e-04 1.51e-03 6.45e-03 0.000 0.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -78.6385451250164067 -1.67e-04 5.83e-05 7.18e-04 1.70e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -78.6385563249090609 -1.12e-05 4.85e-05 4.46e-04 4.44e-04 0.2 8 -78.6385571457755503 -8.21e-07 1.33e-05 1.41e-04 1.92e-04 0.3 9 -78.6385577149265202 -5.69e-07 9.19e-06 7.29e-05 5.73e-05 0.3 10 -78.6385577781730092 -6.32e-08 1.36e-06 1.23e-05 1.17e-05 0.3 11 -78.6385577749046405 3.27e-09 4.12e-07 5.30e-06 4.63e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.63855777432781 Eh -2139.86395 eV Components: Nuclear Repulsion : 32.99819943269802 Eh 897.92666 eV Electronic Energy : -111.63675720702582 Eh -3037.79060 eV One Electron Energy: -169.63547946570617 Eh -4616.01607 eV Two Electron Energy: 57.99872225868035 Eh 1578.22547 eV Virial components: Potential Energy : -156.77409535531751 Eh -4266.04002 eV Kinetic Energy : 78.13553758098972 Eh 2126.17607 eV Virial Ratio : 2.00643779013892 DFT components: N(Alpha) : 8.000002540377 electrons N(Beta) : 8.000002540377 electrons N(Total) : 16.000005080754 electrons E(X) : -11.798475588494 Eh E(C) : -0.494032060997 Eh E(XC) : -12.292507649492 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2684e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.2970e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1228e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7007e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6284e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7673e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.994733 -271.9705 1 2.0000 -9.994088 -271.9530 2 2.0000 -0.703480 -19.1427 3 2.0000 -0.533932 -14.5290 4 2.0000 -0.425873 -11.5886 5 2.0000 -0.378510 -10.2998 6 2.0000 -0.320686 -8.7263 7 2.0000 -0.247083 -6.7235 8 0.0000 -0.033318 -0.9066 9 0.0000 0.008972 0.2441 10 0.0000 0.027758 0.7553 11 0.0000 0.029899 0.8136 12 0.0000 0.069117 1.8808 13 0.0000 0.072724 1.9789 14 0.0000 0.083071 2.2605 15 0.0000 0.126445 3.4408 16 0.0000 0.133911 3.6439 17 0.0000 0.135335 3.6827 18 0.0000 0.148346 4.0367 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.206533 1 C : -0.206633 2 H : 0.102959 3 H : 0.103598 4 H : 0.103074 5 H : 0.103535 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.199714 s : 3.199714 pz : 0.948968 p : 2.938866 px : 0.947906 py : 1.041991 dz2 : 0.003795 d : 0.061960 dxz : 0.013433 dyz : 0.000038 dx2y2 : 0.013750 dxy : 0.030943 f0 : 0.000598 f : 0.005513 f+1 : 0.000750 f-1 : 0.000802 f+2 : 0.000780 f-2 : 0.000007 f+3 : 0.001009 f-3 : 0.001567 g0 : 0.000016 g : 0.000481 g+1 : 0.000064 g-1 : 0.000000 g+2 : 0.000047 g-2 : 0.000026 g+3 : 0.000065 g-3 : 0.000001 g+4 : 0.000123 g-4 : 0.000140 1 C s : 3.199774 s : 3.199774 pz : 0.949043 p : 2.938913 px : 0.947907 py : 1.041963 dz2 : 0.003793 d : 0.061949 dxz : 0.013433 dyz : 0.000037 dx2y2 : 0.013775 dxy : 0.030911 f0 : 0.000598 f : 0.005514 f+1 : 0.000749 f-1 : 0.000802 f+2 : 0.000780 f-2 : 0.000007 f+3 : 0.001009 f-3 : 0.001568 g0 : 0.000016 g : 0.000481 g+1 : 0.000064 g-1 : 0.000000 g+2 : 0.000047 g-2 : 0.000026 g+3 : 0.000065 g-3 : 0.000001 g+4 : 0.000123 g-4 : 0.000140 2 H s : 0.847344 s : 0.847344 pz : 0.016733 p : 0.045128 px : 0.012319 py : 0.016076 dz2 : 0.000522 d : 0.004485 dxz : 0.000405 dyz : 0.000869 dx2y2 : 0.001445 dxy : 0.001244 f0 : 0.000001 f : 0.000084 f+1 : 0.000008 f-1 : 0.000025 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000055 f-3 : -0.000005 3 H s : 0.846786 s : 0.846786 pz : 0.016740 p : 0.045052 px : 0.012817 py : 0.015495 dz2 : 0.000521 d : 0.004480 dxz : 0.000497 dyz : 0.000777 dx2y2 : 0.001467 dxy : 0.001217 f0 : 0.000001 f : 0.000084 f+1 : 0.000010 f-1 : 0.000023 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000053 f-3 : -0.000003 4 H s : 0.847236 s : 0.847236 pz : 0.016742 p : 0.045122 px : 0.012302 py : 0.016078 dz2 : 0.000521 d : 0.004484 dxz : 0.000403 dyz : 0.000871 dx2y2 : 0.001446 dxy : 0.001243 f0 : 0.000001 f : 0.000084 f+1 : 0.000008 f-1 : 0.000025 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000055 f-3 : -0.000005 5 H s : 0.846835 s : 0.846835 pz : 0.016737 p : 0.045065 px : 0.012835 py : 0.015493 dz2 : 0.000522 d : 0.004481 dxz : 0.000498 dyz : 0.000776 dx2y2 : 0.001466 dxy : 0.001219 f0 : 0.000001 f : 0.000084 f+1 : 0.000010 f-1 : 0.000023 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000053 f-3 : -0.000003 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.201640 1 C : 0.201634 2 H : -0.100854 3 H : -0.100791 4 H : -0.100811 5 H : -0.100817 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.586294 s : 2.586294 pz : 0.780547 p : 2.798166 px : 1.033012 py : 0.984607 dz2 : 0.029402 d : 0.374894 dxz : 0.047858 dyz : 0.000181 dx2y2 : 0.093286 dxy : 0.204167 f0 : 0.000745 f : 0.036677 f+1 : 0.004364 f-1 : 0.003407 f+2 : 0.005974 f-2 : 0.000055 f+3 : 0.010530 f-3 : 0.011603 g0 : 0.000133 g : 0.002328 g+1 : 0.000462 g-1 : 0.000002 g+2 : 0.000379 g-2 : 0.000484 g+3 : 0.000027 g-3 : 0.000002 g+4 : 0.000285 g-4 : 0.000554 1 C s : 2.586313 s : 2.586313 pz : 0.780607 p : 2.798236 px : 1.033005 py : 0.984625 dz2 : 0.029392 d : 0.374811 dxz : 0.047843 dyz : 0.000182 dx2y2 : 0.093371 dxy : 0.204023 f0 : 0.000745 f : 0.036679 f+1 : 0.004362 f-1 : 0.003409 f+2 : 0.005976 f-2 : 0.000055 f+3 : 0.010524 f-3 : 0.011608 g0 : 0.000133 g : 0.002327 g+1 : 0.000462 g-1 : 0.000002 g+2 : 0.000380 g-2 : 0.000483 g+3 : 0.000027 g-3 : 0.000002 g+4 : 0.000284 g-4 : 0.000555 2 H s : 0.797681 s : 0.797681 pz : 0.063374 p : 0.240310 px : 0.068279 py : 0.108657 dz2 : 0.005202 d : 0.061254 dxz : 0.005103 dyz : 0.013229 dx2y2 : 0.019553 dxy : 0.018167 f0 : 0.000190 f : 0.001610 f+1 : 0.000073 f-1 : 0.000147 f+2 : 0.000056 f-2 : 0.000263 f+3 : 0.000344 f-3 : 0.000536 3 H s : 0.797619 s : 0.797619 pz : 0.063417 p : 0.240301 px : 0.072467 py : 0.104418 dz2 : 0.005213 d : 0.061261 dxz : 0.006398 dyz : 0.011940 dx2y2 : 0.020374 dxy : 0.017336 f0 : 0.000190 f : 0.001611 f+1 : 0.000084 f-1 : 0.000137 f+2 : 0.000025 f-2 : 0.000295 f+3 : 0.000344 f-3 : 0.000536 4 H s : 0.797596 s : 0.797596 pz : 0.063401 p : 0.240337 px : 0.068209 py : 0.108726 dz2 : 0.005203 d : 0.061269 dxz : 0.005077 dyz : 0.013263 dx2y2 : 0.019533 dxy : 0.018193 f0 : 0.000191 f : 0.001610 f+1 : 0.000073 f-1 : 0.000147 f+2 : 0.000057 f-2 : 0.000262 f+3 : 0.000345 f-3 : 0.000536 5 H s : 0.797702 s : 0.797702 pz : 0.063407 p : 0.240259 px : 0.072515 py : 0.104337 dz2 : 0.005212 d : 0.061245 dxz : 0.006414 dyz : 0.011923 dx2y2 : 0.020376 dxy : 0.017320 f0 : 0.000190 f : 0.001610 f+1 : 0.000084 f-1 : 0.000137 f+2 : 0.000025 f-2 : 0.000295 f+3 : 0.000344 f-3 : 0.000535 ***************************** * 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 6.2065 6.0000 -0.2065 3.9140 3.9140 -0.0000 1 C 6.2066 6.0000 -0.2066 3.9140 3.9140 0.0000 2 H 0.8970 1.0000 0.1030 1.0362 1.0362 -0.0000 3 H 0.8964 1.0000 0.1036 1.0359 1.0359 -0.0000 4 H 0.8969 1.0000 0.1031 1.0361 1.0361 0.0000 5 H 0.8965 1.0000 0.1035 1.0359 1.0359 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8845 B( 0-C , 2-H ) : 1.0027 B( 0-C , 3-H ) : 1.0025 B( 1-C , 4-H ) : 1.0027 B( 1-C , 5-H ) : 1.0025 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.144 sec Sum of individual times .... 3.909 sec ( 94.3%) SCF preparation .... 0.480 sec ( 11.6%) Fock matrix formation .... 2.856 sec ( 68.9%) Startup .... 0.004 sec ( 0.1% of F) Split-RI-J .... 1.303 sec ( 45.6% of F) XC integration .... 1.698 sec ( 59.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.146 sec ( 8.6% of XC) Density eval. .... 0.387 sec ( 22.8% of XC) XC-Functional eval. .... 0.028 sec ( 1.7% of XC) XC-Potential eval. .... 0.635 sec ( 37.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.040 sec ( 1.0%) Total Energy calculation .... 0.122 sec ( 3.0%) Population analysis .... 0.032 sec ( 0.8%) Orbital Transformation .... 0.046 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.173 sec ( 4.2%) SOSCF solution .... 0.159 sec ( 3.8%) Finished LeanSCF after 4.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 6 Number of basis functions ... 276 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 ( 6 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0002, -0.0004, 0.0000) 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 ( 0.0 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 1.0 sec) DFT XC-terms ... done ( 2.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 8 NV= 268 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.0 sec) Recalculating density on grid ... done ( 0.1 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 0.9 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 4.8 sec) Property integrals calculated in 4.8 sec Maximum memory used throughout the entire PROPINT-calculation: 31.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.638557774328 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 6 Number of basis functions ... 276 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 ... -0.000209 -0.000414 0.000010 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 18 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 ... 276 Dimension of the CPSCF-problem ... 2144 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 = 3.6291e-02 ( 0.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 3.1637e-04 ( 0.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 5.4937e-06 ( 0.5 sec 3/ 3 done) CP-SCF equations solved in 1.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 21.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 6 Number of basis functions ... 276 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 ... -0.000209 -0.000414 0.000010 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 ( 6 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 : -78.6385577743278077 Eh Basis : AO X Y Z Electronic contribution: -0.000526703 -0.001337326 0.000026510 Nuclear contribution : 0.000679625 0.001344790 -0.000030527 ----------------------------------------- Total Dipole Moment : 0.000152921 0.000007464 -0.000004016 ----------------------------------------- Magnitude (a.u.) : 0.000153156 Magnitude (Debye) : 0.000389292 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 4.754707 0.986096 0.816715 Rotational constants in MHz : 142542.516885 29562.420478 24484.491180 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000153 -0.000013 -0.000000 x,y,z [Debye]: 0.000388 -0.000034 -0.000001 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.2 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) : 268.713 -0.470 -0.612 -0.469 256.733 -0.145 -0.606 -0.149 241.440 Paramagnetic contribution to the shielding tensor (ppm): -207.994 -4.604 2.939 -4.446 -324.518 2.583 2.932 2.591 -80.220 Total shielding tensor (ppm): 60.719 -5.074 2.327 -4.914 -67.784 2.438 2.325 2.441 161.220 Diagonalized sT*s matrix: sDSO 268.744 256.718 241.425 iso= 255.629 sPSO -207.896 -324.708 -80.128 iso= -204.244 --------------- --------------- --------------- Total 60.848 -67.990 161.298 iso= 51.385 Orientation: X 0.9993575 -0.0278065 0.0226146 Y -0.0280417 -0.9995552 0.0101506 Z -0.0223223 0.0107782 0.9996927 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.715 -0.470 -0.612 -0.478 256.731 -0.145 -0.606 -0.149 241.447 Paramagnetic contribution to the shielding tensor (ppm): -207.932 -4.467 2.936 -4.551 -324.517 2.586 2.931 2.588 -80.225 Total shielding tensor (ppm): 60.783 -4.937 2.324 -5.029 -67.786 2.441 2.325 2.438 161.222 Diagonalized sT*s matrix: sDSO 268.746 256.715 241.432 iso= 255.631 sPSO -207.825 -324.716 -80.132 iso= -204.225 --------------- --------------- --------------- Total 60.921 -68.002 161.299 iso= 51.406 Orientation: X 0.9987134 -0.0453898 0.0226144 Y -0.0456284 -0.9989069 0.0101505 Z -0.0221289 0.0111693 0.9996927 -------------- Nucleus 2H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.343 -6.855 -0.109 -7.136 35.977 0.035 -0.104 0.027 23.469 Paramagnetic contribution to the shielding tensor (ppm): -2.944 5.480 0.056 7.629 -12.881 -0.022 0.033 0.028 2.006 Total shielding tensor (ppm): 28.399 -1.375 -0.052 0.494 23.095 0.013 -0.071 0.055 25.476 Diagonalized sT*s matrix: sDSO 34.534 23.467 32.787 iso= 30.263 sPSO -11.474 2.007 -4.352 iso= -4.606 --------------- --------------- --------------- Total 23.061 25.475 28.435 iso= 25.657 Orientation: X 0.1000994 -0.0226291 -0.9947201 Y 0.9949002 -0.0101774 0.1003491 Z -0.0123945 -0.9996921 0.0214949 -------------- Nucleus 3H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.418 7.123 -0.275 7.400 34.886 -0.284 -0.278 -0.277 23.476 Paramagnetic contribution to the shielding tensor (ppm): -3.995 -6.171 0.198 -8.302 -11.831 0.329 0.221 0.280 1.992 Total shielding tensor (ppm): 28.423 0.952 -0.077 -0.903 23.055 0.045 -0.057 0.003 25.468 Diagonalized sT*s matrix: sDSO 34.559 23.467 32.754 iso= 30.260 sPSO -11.503 2.000 -4.331 iso= -4.611 --------------- --------------- --------------- Total 23.056 25.467 28.423 iso= 25.649 Orientation: X -0.0227367 -0.0225642 -0.9994868 Y 0.9996961 -0.0100408 -0.0225148 Z -0.0095276 -0.9996950 0.0227856 -------------- Nucleus 4H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.325 -6.849 -0.108 -7.129 35.997 0.034 -0.104 0.027 23.471 Paramagnetic contribution to the shielding tensor (ppm): -2.918 5.472 0.056 7.612 -12.904 -0.021 0.033 0.029 1.997 Total shielding tensor (ppm): 28.407 -1.377 -0.053 0.483 23.093 0.013 -0.071 0.055 25.468 Diagonalized sT*s matrix: sDSO 34.541 23.469 32.782 iso= 30.264 sPSO -11.485 1.998 -4.338 iso= -4.608 --------------- --------------- --------------- Total 23.057 25.467 28.444 iso= 25.656 Orientation: X 0.1010546 -0.0226285 -0.9946235 Y 0.9948034 -0.0101763 0.1013044 Z -0.0124139 -0.9996921 0.0214825 -------------- Nucleus 5H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.427 7.124 -0.275 7.402 34.869 -0.284 -0.278 -0.277 23.468 Paramagnetic contribution to the shielding tensor (ppm): -4.010 -6.165 0.199 -8.311 -11.818 0.329 0.221 0.280 2.003 Total shielding tensor (ppm): 28.417 0.959 -0.077 -0.909 23.051 0.045 -0.057 0.002 25.470 Diagonalized sT*s matrix: sDSO 34.540 23.458 32.765 iso= 30.254 sPSO -11.488 2.011 -4.349 iso= -4.608 --------------- --------------- --------------- Total 23.052 25.469 28.417 iso= 25.646 Orientation: X -0.0228903 -0.0225628 -0.9994833 Y 0.9996926 -0.0100414 -0.0226685 Z -0.0095247 -0.9996950 0.0227857 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 51.385 164.869 1 C 51.406 164.840 2 H 25.657 4.168 3 H 25.649 4.162 4 H 25.656 4.182 5 H 25.646 4.156 NMR shielding tensor and spin rotation calculation done in 0.2 sec Maximum memory used throughout the entire PROP-calculation: 20.3 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 ... 15.044 sec (= 0.251 min) Startup calculation ... 1.207 sec (= 0.020 min) 8.0 % SCF iterations ... 5.239 sec (= 0.087 min) 34.8 % Property integrals ... 5.562 sec (= 0.093 min) 37.0 % SCF Response ... 2.072 sec (= 0.035 min) 13.8 % Property calculations ... 0.963 sec (= 0.016 min) 6.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 797 msec