***************** * 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 11:22:31 2026 * Host name: algochem-pc1 * Process ID: 15108 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,1} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.831189 -0.220113 0.705959 C 1.494764 -0.307656 0.497770 C 0.743541 0.613147 -0.332614 C -0.602270 0.582178 -0.583690 C -1.560445 -0.378021 -0.072057 C -2.884566 -0.351423 -0.360288 H 3.430437 0.579731 0.239815 H 3.364391 -0.940147 1.344460 H 0.939839 -1.126666 0.986945 H 1.332463 1.418726 -0.805198 H -1.015894 1.364842 -1.243608 H -1.183558 -1.175687 0.591085 H -3.579516 -1.099691 0.049151 H -3.310374 0.424815 -1.017727 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069 1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661 8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079 11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989 12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882 13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355373829316 0.00000000 0.00000000 C 2 1 0 1.449741959107 123.90994935 0.00000000 C 3 2 1 1.369381424023 126.86367469 180.02629415 C 4 3 2 1.449775767805 126.85628006 0.00000000 C 5 4 3 1.355389606573 123.89144625 179.96781600 H 1 2 3 1.102786841858 121.17919587 0.00000000 H 1 2 3 1.100198555244 121.65062742 179.98876244 H 2 1 3 1.103635499769 118.40070957 180.00209996 H 3 2 1 1.104138707039 115.60584798 0.00000000 H 4 3 2 1.104146510657 117.49778401 179.99413666 H 5 4 3 1.103663069278 117.71224352 359.97386406 H 6 5 4 1.100227611472 121.64039318 180.01132696 H 6 5 4 1.102761952658 121.18572658 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561285346492 0.00000000 0.00000000 C 2 1 0 2.739615267566 123.90994935 0.00000000 C 3 2 1 2.587755864282 126.86367469 180.02629415 C 4 3 2 2.739679156747 126.85628006 0.00000000 C 5 4 3 2.561315161186 123.89144625 179.96781600 H 1 2 3 2.083965115204 121.17919587 0.00000000 H 1 2 3 2.079073962347 121.65062742 179.98876244 H 2 1 3 2.085568846236 118.40070957 180.00209996 H 3 2 1 2.086519770165 115.60584798 0.00000000 H 4 3 2 2.086534516866 117.49778401 179.99413666 H 5 4 3 2.085620945059 117.71224352 359.97386406 H 6 5 4 2.079128870660 121.64039318 180.01132696 H 6 5 4 2.083918081431 121.18572658 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 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 --------------------------------- 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 --------------------------------- 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 ---------------------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 14 Number of basis functions ... 696 Number of shells ... 208 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 ... 3052 # of shells in Aux-J ... 716 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3052 # of shells in Aux-JK ... 716 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3052 # of shells in Aux-C ... 716 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 208 => 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 ... 21736 Shell pairs after pre-screening ... 17895 Total number of primitive shell pairs ... 54336 Primitive shell pairs kept ... 33883 la=0 lb=0: 1781 shell pairs la=1 lb=0: 4278 shell pairs la=1 lb=1: 2521 shell pairs la=2 lb=0: 2145 shell pairs la=2 lb=1: 2518 shell pairs la=2 lb=2: 647 shell pairs la=3 lb=0: 1049 shell pairs la=3 lb=1: 1190 shell pairs la=3 lb=2: 598 shell pairs la=3 lb=3: 150 shell pairs la=4 lb=0: 324 shell pairs la=4 lb=1: 384 shell pairs la=4 lb=2: 196 shell pairs la=4 lb=3: 96 shell pairs la=4 lb=4: 18 shell pairs Checking whether 4 symmetric matrices of dimension 696 fit in memory :Max Core in MB = 4096.00 MB in use = 30.22 MB left = 4065.78 MB needed = 7.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.113e-05 Time for diagonalization ... 0.045 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.068 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 ... 65567 Total number of batches ... 1030 Average number of points per batch ... 63 Average number of grid points per atom ... 4683 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 50.6 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 .... 3052 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 696 Nuclear Repulsion ENuc .... 195.0595562739 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 = 43.996102247 EX = -32.930353832 EC = -1.399631811 EX+EC = -34.329985643 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 ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 48.2 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 -233.3843375957710862 0.00e+00 9.89e-04 1.94e-02 1.43e-01 0.700 1.6 2 -233.4577199518732016 -7.34e-02 7.33e-04 1.12e-02 7.39e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -233.4873911458953160 -2.97e-02 4.49e-04 1.02e-02 2.65e-02 0.700 1.3 4 -233.5039786861877644 -1.66e-02 1.02e-03 2.92e-02 1.42e-02 0.000 1.2 5 -233.5399806280717883 -3.60e-02 1.04e-04 1.60e-03 5.33e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -233.5402374150379217 -2.57e-04 4.06e-05 5.98e-04 1.45e-03 1.2 *** Restarting incremental Fock matrix formation *** 7 -233.5402596455129185 -2.22e-05 3.56e-05 6.15e-04 3.30e-04 1.3 8 -233.5402529722834686 6.67e-06 1.39e-05 2.68e-04 9.97e-04 1.2 9 -233.5402626831454711 -9.71e-06 8.26e-06 9.40e-05 8.23e-05 1.1 10 -233.5402626280548759 5.51e-08 2.51e-06 5.92e-05 8.93e-05 1.2 11 -233.5402628968293186 -2.69e-07 1.74e-06 2.16e-05 1.95e-05 1.0 12 -233.5402629099860690 -1.32e-08 9.90e-07 1.67e-05 1.35e-05 1.0 13 -233.5402627927162200 1.17e-07 9.34e-07 1.98e-05 1.88e-06 0.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -233.54026290114089 Eh -6354.95363 eV Components: Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV Electronic Energy : -428.59981917501096 Eh -11662.79400 eV One Electron Energy: -698.59549441775880 Eh -19009.74984 eV Two Electron Energy: 269.99567524274784 Eh 7346.95584 eV Virial components: Potential Energy : -465.71647411744198 Eh -12672.78953 eV Kinetic Energy : 232.17621121630108 Eh 6317.83590 eV Virial Ratio : 2.00587507082528 DFT components: N(Alpha) : 22.000029911671 electrons N(Beta) : 22.000029911671 electrons N(Total) : 44.000059823341 electrons E(X) : -34.076861379234 Eh E(C) : -1.408452311724 Eh E(XC) : -35.485313690958 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1727e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9797e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3408e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4504e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8842e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.9729e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.002619 -272.1851 1 2.0000 -10.002588 -272.1843 2 2.0000 -10.001713 -272.1604 3 2.0000 -10.001215 -272.1469 4 2.0000 -9.995660 -271.9957 5 2.0000 -9.995655 -271.9956 6 2.0000 -0.762051 -20.7365 7 2.0000 -0.721555 -19.6345 8 2.0000 -0.666325 -18.1316 9 2.0000 -0.572571 -15.5805 10 2.0000 -0.536649 -14.6030 11 2.0000 -0.486358 -13.2345 12 2.0000 -0.447498 -12.1770 13 2.0000 -0.418695 -11.3933 14 2.0000 -0.389216 -10.5911 15 2.0000 -0.364740 -9.9251 16 2.0000 -0.345282 -9.3956 17 2.0000 -0.337283 -9.1780 18 2.0000 -0.312147 -8.4939 19 2.0000 -0.302708 -8.2371 20 2.0000 -0.264515 -7.1978 21 2.0000 -0.196539 -5.3481 22 0.0000 -0.083033 -2.2594 23 0.0000 -0.020705 -0.5634 24 0.0000 0.003470 0.0944 25 0.0000 0.007139 0.1943 26 0.0000 0.013553 0.3688 27 0.0000 0.034429 0.9369 28 0.0000 0.036686 0.9983 29 0.0000 0.043415 1.1814 30 0.0000 0.058053 1.5797 31 0.0000 0.062799 1.7088 32 0.0000 0.071275 1.9395 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.251736 1 C : -0.055778 2 C : -0.086473 3 C : -0.086011 4 C : -0.055885 5 C : -0.251895 6 H : 0.104763 7 H : 0.111927 8 H : 0.087454 9 H : 0.089903 10 H : 0.089591 11 H : 0.087034 12 H : 0.112104 13 H : 0.105001 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.249041 s : 3.249041 pz : 0.988341 p : 2.936054 px : 0.936802 py : 1.010911 dz2 : 0.003624 d : 0.060712 dxz : 0.017904 dyz : 0.007503 dx2y2 : 0.009132 dxy : 0.022549 f0 : 0.000861 f : 0.005475 f+1 : 0.000700 f-1 : 0.000172 f+2 : 0.001115 f-2 : 0.000436 f+3 : 0.000948 f-3 : 0.001243 g0 : 0.000030 g : 0.000454 g+1 : 0.000054 g-1 : 0.000009 g+2 : 0.000042 g-2 : 0.000022 g+3 : 0.000098 g-3 : 0.000018 g+4 : 0.000096 g-4 : 0.000085 1 C s : 3.194840 s : 3.194840 pz : 0.936926 p : 2.769400 px : 0.880439 py : 0.952035 dz2 : 0.013767 d : 0.082742 dxz : 0.023246 dyz : 0.004128 dx2y2 : 0.016588 dxy : 0.025014 f0 : 0.000936 f : 0.008201 f+1 : 0.001055 f-1 : 0.000703 f+2 : 0.001774 f-2 : 0.000648 f+3 : 0.001201 f-3 : 0.001885 g0 : 0.000035 g : 0.000595 g+1 : 0.000069 g-1 : 0.000023 g+2 : 0.000052 g-2 : 0.000048 g+3 : 0.000117 g-3 : 0.000044 g+4 : 0.000101 g-4 : 0.000107 2 C s : 3.215690 s : 3.215690 pz : 0.934201 p : 2.777402 px : 0.885932 py : 0.957269 dz2 : 0.013412 d : 0.084751 dxz : 0.024052 dyz : 0.005152 dx2y2 : 0.013160 dxy : 0.028975 f0 : 0.000897 f : 0.008061 f+1 : 0.001145 f-1 : 0.000662 f+2 : 0.001642 f-2 : 0.000749 f+3 : 0.001242 f-3 : 0.001723 g0 : 0.000035 g : 0.000570 g+1 : 0.000062 g-1 : 0.000024 g+2 : 0.000051 g-2 : 0.000044 g+3 : 0.000113 g-3 : 0.000044 g+4 : 0.000100 g-4 : 0.000096 3 C s : 3.215276 s : 3.215276 pz : 0.959592 p : 2.777481 px : 0.865128 py : 0.952761 dz2 : 0.007508 d : 0.084630 dxz : 0.025700 dyz : 0.008530 dx2y2 : 0.017123 dxy : 0.025769 f0 : 0.000958 f : 0.008055 f+1 : 0.001029 f-1 : 0.000539 f+2 : 0.001332 f-2 : 0.000842 f+3 : 0.001521 f-3 : 0.001834 g0 : 0.000046 g : 0.000570 g+1 : 0.000058 g-1 : 0.000013 g+2 : 0.000044 g-2 : 0.000042 g+3 : 0.000109 g-3 : 0.000041 g+4 : 0.000107 g-4 : 0.000109 4 C s : 3.195164 s : 3.195164 pz : 0.946042 p : 2.769265 px : 0.872736 py : 0.950486 dz2 : 0.008009 d : 0.082654 dxz : 0.024879 dyz : 0.006993 dx2y2 : 0.020412 dxy : 0.022361 f0 : 0.000920 f : 0.008208 f+1 : 0.001076 f-1 : 0.000547 f+2 : 0.001404 f-2 : 0.000829 f+3 : 0.001470 f-3 : 0.001961 g0 : 0.000049 g : 0.000595 g+1 : 0.000058 g-1 : 0.000013 g+2 : 0.000051 g-2 : 0.000040 g+3 : 0.000112 g-3 : 0.000048 g+4 : 0.000106 g-4 : 0.000118 5 C s : 3.248904 s : 3.248904 pz : 0.979383 p : 2.936325 px : 0.944274 py : 1.012668 dz2 : 0.004196 d : 0.060736 dxz : 0.016773 dyz : 0.007491 dx2y2 : 0.009479 dxy : 0.022796 f0 : 0.000808 f : 0.005475 f+1 : 0.000808 f-1 : 0.000160 f+2 : 0.001034 f-2 : 0.000482 f+3 : 0.000951 f-3 : 0.001232 g0 : 0.000031 g : 0.000454 g+1 : 0.000052 g-1 : 0.000009 g+2 : 0.000050 g-2 : 0.000016 g+3 : 0.000095 g-3 : 0.000026 g+4 : 0.000095 g-4 : 0.000081 6 H s : 0.844829 s : 0.844829 pz : 0.016211 p : 0.045714 px : 0.013038 py : 0.016466 dz2 : 0.000665 d : 0.004607 dxz : 0.000683 dyz : 0.000951 dx2y2 : 0.001175 dxy : 0.001134 f0 : 0.000017 f : 0.000087 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000037 f+3 : 0.000027 f-3 : 0.000002 7 H s : 0.838322 s : 0.838322 pz : 0.017115 p : 0.045154 px : 0.013017 py : 0.015022 dz2 : 0.000864 d : 0.004510 dxz : 0.000821 dyz : 0.001016 dx2y2 : 0.000933 dxy : 0.000876 f0 : 0.000013 f : 0.000087 f+1 : 0.000004 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000046 f+3 : 0.000014 f-3 : 0.000000 8 H s : 0.858669 s : 0.858669 pz : 0.016371 p : 0.048436 px : 0.014701 py : 0.017364 dz2 : 0.000735 d : 0.005360 dxz : 0.000692 dyz : 0.001374 dx2y2 : 0.001392 dxy : 0.001166 f0 : 0.000018 f : 0.000081 f+1 : -0.000001 f-1 : -0.000001 f+2 : 0.000005 f-2 : 0.000036 f+3 : 0.000027 f-3 : -0.000003 9 H s : 0.855712 s : 0.855712 pz : 0.017016 p : 0.048938 px : 0.013595 py : 0.018327 dz2 : 0.000731 d : 0.005364 dxz : 0.000750 dyz : 0.001311 dx2y2 : 0.001347 dxy : 0.001226 f0 : 0.000018 f : 0.000083 f+1 : -0.000001 f-1 : -0.000000 f+2 : 0.000003 f-2 : 0.000037 f+3 : 0.000027 f-3 : -0.000000 10 H s : 0.855967 s : 0.855967 pz : 0.018681 p : 0.048988 px : 0.012244 py : 0.018063 dz2 : 0.000963 d : 0.005370 dxz : 0.000787 dyz : 0.001515 dx2y2 : 0.001118 dxy : 0.000987 f0 : 0.000012 f : 0.000083 f+1 : 0.000003 f-1 : 0.000011 f+2 : 0.000014 f-2 : 0.000032 f+3 : 0.000014 f-3 : -0.000002 11 H s : 0.858986 s : 0.858986 pz : 0.017880 p : 0.048529 px : 0.013494 py : 0.017156 dz2 : 0.000941 d : 0.005370 dxz : 0.000739 dyz : 0.001565 dx2y2 : 0.001182 dxy : 0.000943 f0 : 0.000011 f : 0.000081 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000019 f-2 : 0.000026 f+3 : 0.000013 f-3 : -0.000001 12 H s : 0.838150 s : 0.838150 pz : 0.015884 p : 0.045151 px : 0.014018 py : 0.015249 dz2 : 0.000599 d : 0.004508 dxz : 0.000742 dyz : 0.000820 dx2y2 : 0.001224 dxy : 0.001123 f0 : 0.000017 f : 0.000087 f+1 : 0.000001 f-1 : 0.000002 f+2 : -0.000001 f-2 : 0.000035 f+3 : 0.000022 f-3 : 0.000012 13 H s : 0.844642 s : 0.844642 pz : 0.017372 p : 0.045668 px : 0.012052 py : 0.016244 dz2 : 0.000906 d : 0.004601 dxz : 0.000766 dyz : 0.001118 dx2y2 : 0.000899 dxy : 0.000912 f0 : 0.000012 f : 0.000087 f+1 : 0.000003 f-1 : 0.000011 f+2 : 0.000013 f-2 : 0.000034 f+3 : 0.000014 f-3 : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.242191 1 C : 0.034874 2 C : 0.064146 3 C : 0.064171 4 C : 0.034911 5 C : 0.242164 6 H : -0.095904 7 H : -0.099257 8 H : -0.077300 9 H : -0.068789 10 H : -0.068784 11 H : -0.077270 12 H : -0.099243 13 H : -0.095909 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.576343 s : 2.576343 pz : 0.852493 p : 2.777194 px : 1.012792 py : 0.911909 dz2 : 0.025742 d : 0.365104 dxz : 0.096051 dyz : 0.029772 dx2y2 : 0.072986 dxy : 0.140554 f0 : 0.004773 f : 0.036868 f+1 : 0.003906 f-1 : 0.001279 f+2 : 0.005758 f-2 : 0.004626 f+3 : 0.007009 f-3 : 0.009517 g0 : 0.000251 g : 0.002300 g+1 : 0.000331 g-1 : 0.000103 g+2 : 0.000160 g-2 : 0.000215 g+3 : 0.000490 g-3 : 0.000079 g+4 : 0.000318 g-4 : 0.000352 1 C s : 2.563708 s : 2.563708 pz : 0.849930 p : 2.779316 px : 1.024648 py : 0.904738 dz2 : 0.067027 d : 0.564911 dxz : 0.134901 dyz : 0.064633 dx2y2 : 0.125686 dxy : 0.172665 f0 : 0.005970 f : 0.054287 f+1 : 0.005952 f-1 : 0.003692 f+2 : 0.010334 f-2 : 0.006089 f+3 : 0.008850 f-3 : 0.013399 g0 : 0.000271 g : 0.002905 g+1 : 0.000367 g-1 : 0.000201 g+2 : 0.000236 g-2 : 0.000269 g+3 : 0.000539 g-3 : 0.000270 g+4 : 0.000331 g-4 : 0.000421 2 C s : 2.559972 s : 2.559972 pz : 0.849387 p : 2.767917 px : 1.016469 py : 0.902061 dz2 : 0.065958 d : 0.552004 dxz : 0.134429 dyz : 0.062811 dx2y2 : 0.121482 dxy : 0.167324 f0 : 0.005700 f : 0.053059 f+1 : 0.006105 f-1 : 0.003532 f+2 : 0.009697 f-2 : 0.006554 f+3 : 0.008710 f-3 : 0.012760 g0 : 0.000273 g : 0.002903 g+1 : 0.000366 g-1 : 0.000197 g+2 : 0.000247 g-2 : 0.000250 g+3 : 0.000519 g-3 : 0.000297 g+4 : 0.000348 g-4 : 0.000407 3 C s : 2.559982 s : 2.559982 pz : 0.848543 p : 2.767942 px : 1.017183 py : 0.902216 dz2 : 0.049346 d : 0.551947 dxz : 0.127595 dyz : 0.068608 dx2y2 : 0.141431 dxy : 0.164966 f0 : 0.004722 f : 0.053056 f+1 : 0.007238 f-1 : 0.003045 f+2 : 0.007995 f-2 : 0.006414 f+3 : 0.009544 f-3 : 0.014098 g0 : 0.000363 g : 0.002903 g+1 : 0.000356 g-1 : 0.000115 g+2 : 0.000159 g-2 : 0.000298 g+3 : 0.000497 g-3 : 0.000194 g+4 : 0.000388 g-4 : 0.000534 4 C s : 2.563725 s : 2.563725 pz : 0.850963 p : 2.779331 px : 1.023811 py : 0.904557 dz2 : 0.048933 d : 0.564845 dxz : 0.130980 dyz : 0.072745 dx2y2 : 0.144744 dxy : 0.167443 f0 : 0.004675 f : 0.054283 f+1 : 0.007661 f-1 : 0.002917 f+2 : 0.008279 f-2 : 0.006674 f+3 : 0.009696 f-3 : 0.014381 g0 : 0.000370 g : 0.002904 g+1 : 0.000337 g-1 : 0.000118 g+2 : 0.000179 g-2 : 0.000292 g+3 : 0.000500 g-3 : 0.000238 g+4 : 0.000367 g-4 : 0.000503 5 C s : 2.576349 s : 2.576349 pz : 0.851340 p : 2.777196 px : 1.013772 py : 0.912084 dz2 : 0.027204 d : 0.365124 dxz : 0.092460 dyz : 0.033847 dx2y2 : 0.074504 dxy : 0.137109 f0 : 0.004263 f : 0.036868 f+1 : 0.004591 f-1 : 0.001244 f+2 : 0.005670 f-2 : 0.004744 f+3 : 0.006797 f-3 : 0.009559 g0 : 0.000261 g : 0.002300 g+1 : 0.000327 g-1 : 0.000111 g+2 : 0.000181 g-2 : 0.000175 g+3 : 0.000449 g-3 : 0.000135 g+4 : 0.000340 g-4 : 0.000319 6 H s : 0.790768 s : 0.790768 pz : 0.075066 p : 0.241773 px : 0.070636 py : 0.096071 dz2 : 0.009381 d : 0.061737 dxz : 0.008842 dyz : 0.012345 dx2y2 : 0.016340 dxy : 0.014829 f0 : 0.000104 f : 0.001625 f+1 : 0.000153 f-1 : 0.000245 f+2 : 0.000217 f-2 : 0.000294 f+3 : 0.000271 f-3 : 0.000340 7 H s : 0.793709 s : 0.793709 pz : 0.085688 p : 0.242252 px : 0.066724 py : 0.089840 dz2 : 0.012439 d : 0.061659 dxz : 0.010871 dyz : 0.012639 dx2y2 : 0.013412 dxy : 0.012297 f0 : 0.000126 f : 0.001638 f+1 : 0.000197 f-1 : 0.000280 f+2 : 0.000312 f-2 : 0.000303 f+3 : 0.000186 f-3 : 0.000233 8 H s : 0.771476 s : 0.771476 pz : 0.070582 p : 0.240774 px : 0.076964 py : 0.093228 dz2 : 0.009661 d : 0.063378 dxz : 0.008530 dyz : 0.013774 dx2y2 : 0.016570 dxy : 0.014844 f0 : 0.000109 f : 0.001672 f+1 : 0.000138 f-1 : 0.000275 f+2 : 0.000252 f-2 : 0.000294 f+3 : 0.000257 f-3 : 0.000347 9 H s : 0.769740 s : 0.769740 pz : 0.070987 p : 0.233606 px : 0.069975 py : 0.092644 dz2 : 0.009463 d : 0.063753 dxz : 0.008956 dyz : 0.013415 dx2y2 : 0.017021 dxy : 0.014899 f0 : 0.000111 f : 0.001690 f+1 : 0.000151 f-1 : 0.000263 f+2 : 0.000237 f-2 : 0.000301 f+3 : 0.000273 f-3 : 0.000353 10 H s : 0.769739 s : 0.769739 pz : 0.083487 p : 0.233604 px : 0.059633 py : 0.090484 dz2 : 0.012861 d : 0.063752 dxz : 0.010051 dyz : 0.014964 dx2y2 : 0.013214 dxy : 0.012663 f0 : 0.000145 f : 0.001690 f+1 : 0.000132 f-1 : 0.000351 f+2 : 0.000336 f-2 : 0.000315 f+3 : 0.000179 f-3 : 0.000233 11 H s : 0.771479 s : 0.771479 pz : 0.082773 p : 0.240751 px : 0.066862 py : 0.091116 dz2 : 0.012706 d : 0.063369 dxz : 0.009818 dyz : 0.015167 dx2y2 : 0.012921 dxy : 0.012757 f0 : 0.000144 f : 0.001671 f+1 : 0.000117 f-1 : 0.000356 f+2 : 0.000336 f-2 : 0.000317 f+3 : 0.000176 f-3 : 0.000227 12 H s : 0.793704 s : 0.793704 pz : 0.073554 p : 0.242245 px : 0.076760 py : 0.091931 dz2 : 0.008422 d : 0.061656 dxz : 0.009982 dyz : 0.010892 dx2y2 : 0.017603 dxy : 0.014757 f0 : 0.000116 f : 0.001638 f+1 : 0.000179 f-1 : 0.000193 f+2 : 0.000180 f-2 : 0.000303 f+3 : 0.000320 f-3 : 0.000347 13 H s : 0.790772 s : 0.790772 pz : 0.085821 p : 0.241771 px : 0.061737 py : 0.094213 dz2 : 0.012783 d : 0.061740 dxz : 0.010129 dyz : 0.013704 dx2y2 : 0.012384 dxy : 0.012740 f0 : 0.000136 f : 0.001626 f+1 : 0.000145 f-1 : 0.000329 f+2 : 0.000306 f-2 : 0.000312 f+3 : 0.000178 f-3 : 0.000219 ***************************** * 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 6.2517 6.0000 -0.2517 3.8800 3.8800 -0.0000 1 C 6.0558 6.0000 -0.0558 3.8305 3.8305 -0.0000 2 C 6.0865 6.0000 -0.0865 3.8458 3.8458 -0.0000 3 C 6.0860 6.0000 -0.0860 3.8455 3.8455 0.0000 4 C 6.0559 6.0000 -0.0559 3.8305 3.8305 0.0000 5 C 6.2519 6.0000 -0.2519 3.8795 3.8795 -0.0000 6 H 0.8952 1.0000 0.1048 1.0349 1.0349 -0.0000 7 H 0.8881 1.0000 0.1119 1.0353 1.0353 -0.0000 8 H 0.9125 1.0000 0.0875 1.0242 1.0242 0.0000 9 H 0.9101 1.0000 0.0899 1.0361 1.0361 -0.0000 10 H 0.9104 1.0000 0.0896 1.0362 1.0362 -0.0000 11 H 0.9130 1.0000 0.0870 1.0246 1.0246 0.0000 12 H 0.8879 1.0000 0.1121 1.0353 1.0353 -0.0000 13 H 0.8950 1.0000 0.1050 1.0348 1.0348 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.6857 B( 0-C , 3-C ) : 0.1000 B( 0-C , 6-H ) : 1.0086 B( 0-C , 7-H ) : 1.0084 B( 1-C , 2-C ) : 1.0890 B( 1-C , 8-H ) : 1.0206 B( 2-C , 3-C ) : 1.5760 B( 2-C , 5-C ) : 0.1001 B( 2-C , 9-H ) : 1.0330 B( 3-C , 4-C ) : 1.0888 B( 3-C , 10-H ) : 1.0331 B( 4-C , 5-C ) : 1.6856 B( 4-C , 11-H ) : 1.0210 B( 5-C , 12-H ) : 1.0084 B( 5-C , 13-H ) : 1.0084 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 17 sec Total time .... 17.121 sec Sum of individual times .... 16.299 sec ( 95.2%) SCF preparation .... 0.481 sec ( 2.8%) Fock matrix formation .... 13.921 sec ( 81.3%) Startup .... 0.032 sec ( 0.2% of F) Split-RI-J .... 8.782 sec ( 63.1% of F) XC integration .... 5.743 sec ( 41.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.513 sec ( 8.9% of XC) Density eval. .... 1.837 sec ( 32.0% of XC) XC-Functional eval. .... 0.061 sec ( 1.1% of XC) XC-Potential eval. .... 2.659 sec ( 46.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.146 sec ( 0.9%) Total Energy calculation .... 0.060 sec ( 0.4%) Population analysis .... 0.079 sec ( 0.5%) Orbital Transformation .... 0.206 sec ( 1.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.817 sec ( 4.8%) SOSCF solution .... 0.590 sec ( 3.4%) Finished LeanSCF after 17.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 696 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 ( 14 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0058, -0.0307, -0.0376) 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 ( 5.2 sec) DFT XC-terms ... done ( 8.9 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 22 NV= 674 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 ( 0.3 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 1.8 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 16.5 sec) Property integrals calculated in 16.6 sec Maximum memory used throughout the entire PROPINT-calculation: 123.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -233.540262901141 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 696 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 ... 0.005764 -0.030702 -0.037605 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 42 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 ... 696 Dimension of the CPSCF-problem ... 14828 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.2546e-01 ( 0.5 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.2441e-03 ( 0.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.7091e-05 ( 0.5 sec 3/ 3 done) CP-SCF equations solved in 1.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 75.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 696 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 ... 0.005764 -0.030702 -0.037605 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 ( 14 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 : -233.5402629011408919 Eh Basis : AO X Y Z Electronic contribution: 0.042505119 0.387777967 -0.277965084 Nuclear contribution : -0.043731604 -0.397883966 0.285317723 ----------------------------------------- Total Dipole Moment : -0.001226485 -0.010105999 0.007352640 ----------------------------------------- Magnitude (a.u.) : 0.012557738 Magnitude (Debye) : 0.031919234 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.491887 0.051627 0.046723 Rotational constants in MHz : 14746.393272 1547.730166 1400.715953 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000086 -0.012557 0.000131 x,y,z [Debye]: 0.000218 -0.031917 0.000332 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.1 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.618 2.739 5.545 2.802 247.656 -11.402 5.760 -11.417 240.912 Paramagnetic contribution to the shielding tensor (ppm): -204.215 -9.244 -18.212 -8.639 -222.601 102.799 -18.945 102.698 -159.815 Total shielding tensor (ppm): 65.403 -6.506 -12.667 -5.837 25.056 91.397 -13.185 91.282 81.097 Diagonalized sT*s matrix: sDSO 256.192 270.609 231.385 iso= 252.729 sPSO -298.680 -207.495 -80.455 iso= -195.544 --------------- --------------- --------------- Total -42.489 63.114 150.930 iso= 57.185 Orientation: X -0.0050340 0.9867175 -0.1623678 Y 0.8049485 0.1003375 0.5847994 Z -0.5933234 0.1277538 0.7947618 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.034 -2.222 7.649 -1.084 249.157 -8.815 6.859 -9.186 245.276 Paramagnetic contribution to the shielding tensor (ppm): -230.908 -27.960 -10.578 -29.471 -242.616 114.924 -9.461 115.380 -164.593 Total shielding tensor (ppm): 36.125 -30.182 -2.929 -30.555 6.540 106.109 -2.603 106.194 80.683 Diagonalized sT*s matrix: sDSO 269.710 254.504 237.252 iso= 253.822 sPSO -231.889 -328.283 -77.945 iso= -212.706 --------------- --------------- --------------- Total 37.821 -73.779 159.306 iso= 41.116 Orientation: X 0.9628823 0.2160046 -0.1618630 Y -0.0827647 0.8070499 0.5846542 Z 0.2569195 -0.5495566 0.7949716 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.690 -3.030 8.425 -0.945 249.077 -9.560 7.030 -9.747 245.373 Paramagnetic contribution to the shielding tensor (ppm): -232.429 -34.016 -1.419 -33.942 -233.124 89.753 -1.611 89.525 -168.281 Total shielding tensor (ppm): 35.261 -37.046 7.006 -34.887 15.953 80.194 5.419 79.778 77.091 Diagonalized sT*s matrix: sDSO 270.286 255.216 236.638 iso= 254.047 sPSO -228.652 -303.202 -101.980 iso= -211.278 --------------- --------------- --------------- Total 41.634 -47.986 134.658 iso= 42.768 Orientation: X 0.9723248 0.1684800 -0.1618612 Y -0.0430072 0.8100326 0.5848056 Z 0.2296409 -0.5616597 0.7948606 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.462 7.255 1.416 5.272 249.456 -8.567 2.812 -7.941 243.231 Paramagnetic contribution to the shielding tensor (ppm): -224.996 -0.458 -24.774 -0.617 -231.567 95.412 -24.585 95.242 -177.208 Total shielding tensor (ppm): 44.466 6.797 -23.358 4.655 17.889 86.845 -21.773 87.301 66.023 Diagonalized sT*s matrix: sDSO 270.267 255.238 236.644 iso= 254.050 sPSO -228.646 -303.150 -101.975 iso= -211.257 --------------- --------------- --------------- Total 41.622 -47.912 134.669 iso= 42.793 Orientation: X 0.9867734 0.0111169 -0.1617243 Y 0.0867683 0.8064792 0.5848612 Z 0.1369291 -0.5911580 0.7948476 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.610 6.254 1.867 5.071 249.454 -7.811 2.674 -7.736 243.338 Paramagnetic contribution to the shielding tensor (ppm): -227.682 -15.045 -19.429 -13.475 -241.925 117.691 -20.544 117.549 -168.450 Total shielding tensor (ppm): 40.928 -8.790 -17.563 -8.404 7.528 109.880 -17.870 109.813 74.887 Diagonalized sT*s matrix: sDSO 269.700 254.493 237.209 iso= 253.800 sPSO -231.829 -328.289 -77.939 iso= -212.686 --------------- --------------- --------------- Total 37.871 -73.796 159.269 iso= 41.115 Orientation: X 0.9861022 -0.0388077 -0.1615441 Y 0.1273216 0.8011704 0.5847352 Z 0.1067321 -0.5971767 0.7949769 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.517 2.576 6.072 2.551 247.678 -11.428 5.887 -11.418 241.067 Paramagnetic contribution to the shielding tensor (ppm): -208.440 -27.829 -5.730 -28.468 -223.520 99.427 -5.013 99.568 -154.779 Total shielding tensor (ppm): 61.077 -25.253 0.342 -25.917 24.158 87.999 0.874 88.150 86.288 Diagonalized sT*s matrix: sDSO 256.206 270.626 231.430 iso= 252.754 sPSO -298.725 -207.531 -80.483 iso= -195.580 --------------- --------------- --------------- Total -42.519 63.094 150.947 iso= 57.174 Orientation: X 0.1824092 0.9699498 -0.1610101 Y 0.8092707 -0.0551084 0.5848453 Z -0.5583976 0.2369819 0.7950042 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.113 6.617 -2.023 6.437 30.202 -6.831 -1.699 -6.711 23.864 Paramagnetic contribution to the shielding tensor (ppm): -5.361 -5.708 2.053 -7.678 -6.106 7.476 3.292 7.800 0.971 Total shielding tensor (ppm): 28.752 0.909 0.030 -1.241 24.096 0.645 1.593 1.089 24.834 Diagonalized sT*s matrix: sDSO 35.584 19.248 33.347 iso= 29.393 sPSO -12.124 6.065 -4.438 iso= -3.499 --------------- --------------- --------------- Total 23.459 25.313 28.910 iso= 25.894 Orientation: X 0.0884362 0.1593138 -0.9832589 Y 0.8089603 -0.5874356 -0.0224206 Z -0.5811732 -0.7934346 -0.1808291 -------------- Nucleus 7H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.689 -4.525 6.267 -4.436 28.158 -9.341 6.347 -9.457 24.715 Paramagnetic contribution to the shielding tensor (ppm): -2.904 4.068 -5.147 5.188 -3.831 9.949 -6.114 9.819 0.011 Total shielding tensor (ppm): 28.785 -0.457 1.119 0.751 24.327 0.608 0.233 0.362 24.726 Diagonalized sT*s matrix: sDSO 34.826 16.562 33.173 iso= 28.187 sPSO -10.837 8.382 -4.269 iso= -2.241 --------------- --------------- --------------- Total 23.989 24.945 28.904 iso= 25.946 Orientation: X 0.0716770 -0.1622702 -0.9841396 Y 0.8099521 0.5852949 -0.0375160 Z -0.5820997 0.7944169 -0.1733832 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.591 3.299 -2.222 3.785 36.434 -1.911 -2.575 -2.157 33.522 Paramagnetic contribution to the shielding tensor (ppm): -5.588 -4.431 4.211 -4.486 -14.719 2.218 4.261 2.369 -11.017 Total shielding tensor (ppm): 28.003 -1.132 1.989 -0.702 21.714 0.307 1.686 0.212 22.505 Diagonalized sT*s matrix: sDSO 39.306 32.575 31.666 iso= 34.516 sPSO -18.057 -10.254 -3.012 iso= -10.441 --------------- --------------- --------------- Total 21.248 22.321 28.654 iso= 24.074 Orientation: X -0.2606486 0.1623364 0.9516876 Y -0.8020111 -0.5851638 -0.1198394 Z 0.5374388 -0.7945000 0.2827177 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.611 4.495 -2.432 4.784 35.016 -4.451 -2.559 -4.320 30.665 Paramagnetic contribution to the shielding tensor (ppm): -5.017 -6.326 4.606 -5.697 -11.476 4.259 4.054 3.940 -6.556 Total shielding tensor (ppm): 27.594 -1.832 2.174 -0.912 23.540 -0.192 1.496 -0.380 24.110 Diagonalized sT*s matrix: sDSO 40.869 27.890 29.533 iso= 32.764 sPSO -17.897 -4.363 -0.788 iso= -7.683 --------------- --------------- --------------- Total 22.971 23.527 28.745 iso= 25.081 Orientation: X 0.4297345 -0.1603200 0.8886089 Y 0.7655529 0.5865316 -0.2644040 Z -0.4788080 0.7939006 0.3747863 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.930 -2.788 2.721 -3.014 34.664 -5.786 2.833 -5.559 32.691 Paramagnetic contribution to the shielding tensor (ppm): -2.686 4.833 -3.264 4.138 -10.993 5.909 -2.698 5.868 -9.368 Total shielding tensor (ppm): 28.244 2.045 -0.543 1.123 23.670 0.123 0.134 0.309 23.323 Diagonalized sT*s matrix: sDSO 40.868 27.880 29.537 iso= 32.762 sPSO -17.896 -4.356 -0.796 iso= -7.683 --------------- --------------- --------------- Total 22.972 23.524 28.741 iso= 25.079 Orientation: X -0.2607117 -0.1623020 -0.9516761 Y 0.7505234 0.5859697 -0.3055391 Z -0.6072430 0.7939128 0.0309578 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.205 -2.472 1.778 -3.007 36.144 -3.073 2.138 -3.120 35.205 Paramagnetic contribution to the shielding tensor (ppm): -3.766 3.750 -1.472 3.855 -14.343 3.628 -1.524 3.758 -13.232 Total shielding tensor (ppm): 28.438 1.277 0.307 0.848 21.801 0.555 0.614 0.638 21.972 Diagonalized sT*s matrix: sDSO 39.301 32.583 31.669 iso= 34.518 sPSO -18.057 -10.265 -3.020 iso= -10.447 --------------- --------------- --------------- Total 21.245 22.318 28.649 iso= 24.071 Orientation: X -0.0842276 -0.1614597 -0.9832784 Y 0.7940570 0.5852667 -0.1641229 Z -0.6019793 0.7946028 -0.0789125 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.340 7.891 -2.026 7.770 28.716 -7.276 -2.099 -7.351 21.488 Paramagnetic contribution to the shielding tensor (ppm): -5.601 -7.402 2.431 -8.492 -4.391 7.598 3.388 7.923 3.311 Total shielding tensor (ppm): 28.739 0.490 0.405 -0.722 24.325 0.322 1.289 0.572 24.799 Diagonalized sT*s matrix: sDSO 34.835 16.547 33.162 iso= 28.181 sPSO -10.845 8.413 -4.249 iso= -2.227 --------------- --------------- --------------- Total 23.991 24.960 28.912 iso= 25.955 Orientation: X 0.1082926 -0.1597918 -0.9811928 Y 0.8088543 0.5879733 -0.0064823 Z -0.5779510 0.7929400 -0.1929215 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.845 -3.632 5.402 -3.421 29.731 -8.505 5.076 -8.472 26.575 Paramagnetic contribution to the shielding tensor (ppm): -3.053 2.613 -3.944 4.547 -5.631 9.625 -5.189 9.158 -1.796 Total shielding tensor (ppm): 28.792 -1.019 1.459 1.126 24.099 1.120 -0.113 0.686 24.780 Diagonalized sT*s matrix: sDSO 35.585 19.220 33.345 iso= 29.384 sPSO -12.129 6.088 -4.439 iso= -3.493 --------------- --------------- --------------- Total 23.456 25.308 28.907 iso= 25.890 Orientation: X 0.0908404 0.1622257 -0.9825634 Y 0.8100151 -0.5860012 -0.0218636 Z -0.5793302 -0.7939051 -0.1846379 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 57.185 140.618 1 C 41.116 177.285 2 C 42.768 137.834 3 C 42.793 137.814 4 C 41.115 177.232 5 C 57.174 140.660 6 H 25.894 4.523 7 H 25.946 4.438 8 H 24.074 6.869 9 H 25.081 5.495 10 H 25.079 5.493 11 H 24.071 6.868 12 H 25.955 4.437 13 H 25.890 4.525 NMR shielding tensor and spin rotation calculation done in 1.1 sec Maximum memory used throughout the entire PROP-calculation: 58.3 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 ... 42.021 sec (= 0.700 min) Startup calculation ... 1.886 sec (= 0.031 min) 4.5 % SCF iterations ... 18.612 sec (= 0.310 min) 44.3 % Property integrals ... 17.340 sec (= 0.289 min) 41.3 % SCF Response ... 2.283 sec (= 0.038 min) 5.4 % Property calculations ... 1.901 sec (= 0.032 min) 4.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 748 msec