***************** * 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 15:12:13 2026 * Host name: algochem-pc1 * Process ID: 85149 * Working dir.: /home/kilian/NMRProject/Butadien/alt_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 3.093801 0.113562 -0.337575 C 1.815285 0.492786 -0.580287 C 0.643270 -0.193961 -0.080644 C -0.642987 0.193396 -0.328726 C -1.815412 -0.493000 0.170674 C -3.093613 -0.113251 -0.072414 H 3.318540 -0.773270 0.277779 H 3.948921 0.674013 -0.743630 H 1.630294 1.387947 -1.201918 H 0.815268 -1.091196 0.542484 H -0.815273 1.090581 -0.951816 H -1.630900 -1.388234 0.792357 H -3.949371 -0.673050 0.333189 H -3.317822 0.773677 -0.687838 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924 1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584 2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296 9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146 10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338 12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636 13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355478926201 0.00000000 0.00000000 C 2 1 0 1.447371317141 124.69576483 0.00000000 C 3 2 1 1.366033379615 124.41809069 179.99272602 C 4 3 2 1.447453007680 124.44129637 179.99979881 C 5 4 3 1.355396205966 124.68880154 180.00744568 H 1 2 3 1.102560274843 121.14642161 0.00000000 H 1 2 3 1.100098268713 121.63821267 179.99770681 H 2 1 3 1.105422989703 119.01879844 179.99403164 H 3 2 1 1.105849203831 116.97128478 0.00000000 H 4 3 2 1.105832056924 118.62587062 0.00000000 H 5 4 3 1.105431293835 116.28748335 0.00000000 H 6 5 4 1.100095663374 121.66106569 180.00208939 H 6 5 4 1.102568661191 121.14836972 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561483950822 0.00000000 0.00000000 C 2 1 0 2.735135403490 124.69576483 0.00000000 C 3 2 1 2.581428977267 124.41809069 179.99272602 C 4 3 2 2.735289776235 124.44129637 179.99979881 C 5 4 3 2.561327632231 124.68880154 180.00744568 H 1 2 3 2.083536965593 121.14642161 0.00000000 H 1 2 3 2.078884448269 121.63821267 179.99770681 H 2 1 3 2.088946712678 119.01879844 179.99403164 H 3 2 1 2.089752140655 116.97128478 0.00000000 H 4 3 2 2.089719737697 118.62587062 0.00000000 H 5 4 3 2.088962405214 116.28748335 0.00000000 H 6 5 4 2.078879524891 121.66106569 180.00208939 H 6 5 4 2.083552813496 121.14836972 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 ... 17624 Total number of primitive shell pairs ... 54336 Primitive shell pairs kept ... 33352 la=0 lb=0: 1770 shell pairs la=1 lb=0: 4226 shell pairs la=1 lb=1: 2486 shell pairs la=2 lb=0: 2114 shell pairs la=2 lb=1: 2474 shell pairs la=2 lb=2: 637 shell pairs la=3 lb=0: 1038 shell pairs la=3 lb=1: 1168 shell pairs la=3 lb=2: 580 shell pairs la=3 lb=3: 145 shell pairs la=4 lb=0: 316 shell pairs la=4 lb=1: 374 shell pairs la=4 lb=2: 190 shell pairs la=4 lb=3: 88 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 = 29.87 MB left = 4066.13 MB needed = 7.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.874e-05 Time for diagonalization ... 0.058 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.026 sec Total time needed ... 0.089 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 ... 65596 Total number of batches ... 1030 Average number of points per batch ... 63 Average number of grid points per atom ... 4685 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 50.1 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 .... 192.3986053971 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 ( 0.2 sec) promolecular density results # of electrons = 43.993206388 EX = -32.929755536 EC = -1.398372464 EX+EC = -34.328127999 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 47.6 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 -233.3867025869727456 0.00e+00 9.67e-04 1.92e-02 1.40e-01 0.700 1.7 2 -233.4601588803526226 -7.35e-02 7.13e-04 1.11e-02 7.24e-02 0.700 1.6 ***Turning on AO-DIIS*** 3 -233.4900850331199251 -2.99e-02 4.28e-04 9.09e-03 2.61e-02 0.700 1.9 4 -233.5067484708956442 -1.67e-02 9.66e-04 2.64e-02 1.42e-02 0.000 1.7 5 -233.5428279503567239 -3.61e-02 1.03e-04 1.67e-03 5.44e-03 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -233.5430857650669907 -2.58e-04 4.01e-05 5.64e-04 1.41e-03 1.7 *** Restarting incremental Fock matrix formation *** 7 -233.5431076656214771 -2.19e-05 3.53e-05 6.43e-04 3.60e-04 1.8 8 -233.5431011459599233 6.52e-06 1.41e-05 2.87e-04 1.01e-03 1.3 9 -233.5431108559053257 -9.71e-06 7.73e-06 1.09e-04 8.96e-05 1.2 10 -233.5431108394572846 1.64e-08 2.35e-06 5.58e-05 7.77e-05 1.2 11 -233.5431110494416487 -2.10e-07 1.59e-06 2.42e-05 1.52e-05 1.2 12 -233.5431110427357737 6.71e-09 6.52e-07 1.15e-05 1.06e-05 1.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -233.54311098503601 Eh -6355.03113 eV Components: Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV Electronic Energy : -425.94171638217182 Eh -11590.46335 eV One Electron Energy: -693.28034233572441 Eh -18865.11720 eV Two Electron Energy: 267.33862595355259 Eh 7274.65385 eV Virial components: Potential Energy : -465.72292075049285 Eh -12672.96495 eV Kinetic Energy : 232.17980976545684 Eh 6317.93382 eV Virial Ratio : 2.00587174750878 DFT components: N(Alpha) : 22.000017972432 electrons N(Beta) : 22.000017972432 electrons N(Total) : 44.000035944863 electrons E(X) : -34.076224362331 Eh E(C) : -1.407961188366 Eh E(XC) : -35.484185550697 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.7059e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1492e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.5218e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4096e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0580e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9275e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.002511 -272.1822 1 2.0000 -10.002490 -272.1816 2 2.0000 -10.002041 -272.1694 3 2.0000 -10.001543 -272.1558 4 2.0000 -9.994624 -271.9676 5 2.0000 -9.994616 -271.9673 6 2.0000 -0.762244 -20.7417 7 2.0000 -0.723189 -19.6790 8 2.0000 -0.665841 -18.1185 9 2.0000 -0.575581 -15.6623 10 2.0000 -0.513023 -13.9601 11 2.0000 -0.510163 -13.8822 12 2.0000 -0.442516 -12.0415 13 2.0000 -0.418687 -11.3931 14 2.0000 -0.390397 -10.6233 15 2.0000 -0.366799 -9.9811 16 2.0000 -0.342747 -9.3266 17 2.0000 -0.327395 -8.9089 18 2.0000 -0.313085 -8.5195 19 2.0000 -0.312482 -8.5031 20 2.0000 -0.265567 -7.2264 21 2.0000 -0.195757 -5.3268 22 0.0000 -0.083884 -2.2826 23 0.0000 -0.004830 -0.1314 24 0.0000 0.003658 0.0995 25 0.0000 0.008979 0.2443 26 0.0000 0.012885 0.3506 27 0.0000 0.020881 0.5682 28 0.0000 0.033560 0.9132 29 0.0000 0.036386 0.9901 30 0.0000 0.058800 1.6000 31 0.0000 0.060222 1.6387 32 0.0000 0.066506 1.8097 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.258047 1 C : -0.042852 2 C : -0.087388 3 C : -0.087179 4 C : -0.042863 5 C : -0.258046 6 H : 0.102005 7 H : 0.117904 8 H : 0.088187 9 H : 0.080141 10 H : 0.080067 11 H : 0.088184 12 H : 0.117921 13 H : 0.101967 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.250860 s : 3.250860 pz : 0.981058 p : 2.939997 px : 0.958454 py : 1.000485 dz2 : 0.003919 d : 0.061255 dxz : 0.016006 dyz : 0.007301 dx2y2 : 0.014902 dxy : 0.019127 f0 : 0.000878 f : 0.005483 f+1 : 0.000712 f-1 : 0.000183 f+2 : 0.000883 f-2 : 0.000617 f+3 : 0.001171 f-3 : 0.001039 g0 : 0.000029 g : 0.000453 g+1 : 0.000055 g-1 : 0.000007 g+2 : 0.000039 g-2 : 0.000022 g+3 : 0.000046 g-3 : 0.000072 g+4 : 0.000089 g-4 : 0.000094 1 C s : 3.170735 s : 3.170735 pz : 0.945832 p : 2.778382 px : 0.875744 py : 0.956806 dz2 : 0.007195 d : 0.084913 dxz : 0.026444 dyz : 0.007251 dx2y2 : 0.021731 dxy : 0.022291 f0 : 0.001006 f : 0.008225 f+1 : 0.001108 f-1 : 0.000419 f+2 : 0.001261 f-2 : 0.000935 f+3 : 0.002032 f-3 : 0.001463 g0 : 0.000048 g : 0.000598 g+1 : 0.000063 g-1 : 0.000010 g+2 : 0.000048 g-2 : 0.000037 g+3 : 0.000059 g-3 : 0.000098 g+4 : 0.000118 g-4 : 0.000116 2 C s : 3.208840 s : 3.208840 pz : 0.945034 p : 2.783588 px : 0.885708 py : 0.952847 dz2 : 0.007887 d : 0.086306 dxz : 0.026337 dyz : 0.006958 dx2y2 : 0.022269 dxy : 0.022855 f0 : 0.000997 f : 0.008079 f+1 : 0.001112 f-1 : 0.000412 f+2 : 0.001238 f-2 : 0.000880 f+3 : 0.002012 f-3 : 0.001427 g0 : 0.000046 g : 0.000575 g+1 : 0.000060 g-1 : 0.000010 g+2 : 0.000047 g-2 : 0.000035 g+3 : 0.000056 g-3 : 0.000097 g+4 : 0.000114 g-4 : 0.000111 3 C s : 3.208823 s : 3.208823 pz : 0.945018 p : 2.783413 px : 0.885569 py : 0.952826 dz2 : 0.007881 d : 0.086291 dxz : 0.026339 dyz : 0.006962 dx2y2 : 0.022255 dxy : 0.022855 f0 : 0.000997 f : 0.008078 f+1 : 0.001112 f-1 : 0.000411 f+2 : 0.001238 f-2 : 0.000880 f+3 : 0.002012 f-3 : 0.001427 g0 : 0.000046 g : 0.000575 g+1 : 0.000060 g-1 : 0.000010 g+2 : 0.000047 g-2 : 0.000035 g+3 : 0.000056 g-3 : 0.000097 g+4 : 0.000114 g-4 : 0.000111 4 C s : 3.170677 s : 3.170677 pz : 0.945825 p : 2.778441 px : 0.875821 py : 0.956795 dz2 : 0.007197 d : 0.084921 dxz : 0.026438 dyz : 0.007256 dx2y2 : 0.021746 dxy : 0.022284 f0 : 0.001006 f : 0.008225 f+1 : 0.001109 f-1 : 0.000419 f+2 : 0.001260 f-2 : 0.000936 f+3 : 0.002033 f-3 : 0.001462 g0 : 0.000048 g : 0.000598 g+1 : 0.000063 g-1 : 0.000010 g+2 : 0.000048 g-2 : 0.000037 g+3 : 0.000059 g-3 : 0.000098 g+4 : 0.000118 g-4 : 0.000116 5 C s : 3.250852 s : 3.250852 pz : 0.981024 p : 2.939986 px : 0.958526 py : 1.000437 dz2 : 0.003924 d : 0.061271 dxz : 0.016002 dyz : 0.007305 dx2y2 : 0.014920 dxy : 0.019119 f0 : 0.000878 f : 0.005484 f+1 : 0.000713 f-1 : 0.000183 f+2 : 0.000882 f-2 : 0.000618 f+3 : 0.001172 f-3 : 0.001039 g0 : 0.000029 g : 0.000453 g+1 : 0.000055 g-1 : 0.000007 g+2 : 0.000039 g-2 : 0.000022 g+3 : 0.000046 g-3 : 0.000072 g+4 : 0.000089 g-4 : 0.000095 6 H s : 0.847517 s : 0.847517 pz : 0.017504 p : 0.045802 px : 0.011059 py : 0.017239 dz2 : 0.000852 d : 0.004590 dxz : 0.000551 dyz : 0.001264 dx2y2 : 0.000900 dxy : 0.001023 f0 : 0.000014 f : 0.000087 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000038 f-2 : 0.000010 f+3 : 0.000007 f-3 : 0.000009 7 H s : 0.832574 s : 0.832574 pz : 0.016251 p : 0.044939 px : 0.014745 py : 0.013944 dz2 : 0.000602 d : 0.004496 dxz : 0.001012 dyz : 0.000547 dx2y2 : 0.001227 dxy : 0.001108 f0 : 0.000017 f : 0.000087 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000028 f+3 : -0.000001 f-3 : 0.000035 8 H s : 0.859624 s : 0.859624 pz : 0.017765 p : 0.046810 px : 0.010272 py : 0.018773 dz2 : 0.000879 d : 0.005299 dxz : 0.000601 dyz : 0.001597 dx2y2 : 0.001116 dxy : 0.001105 f0 : 0.000014 f : 0.000080 f+1 : 0.000000 f-1 : 0.000007 f+2 : 0.000041 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000011 9 H s : 0.866806 s : 0.866806 pz : 0.018088 p : 0.047479 px : 0.010303 py : 0.019087 dz2 : 0.000905 d : 0.005492 dxz : 0.000629 dyz : 0.001655 dx2y2 : 0.001143 dxy : 0.001159 f0 : 0.000014 f : 0.000082 f+1 : 0.000000 f-1 : 0.000008 f+2 : 0.000042 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000012 10 H s : 0.866863 s : 0.866863 pz : 0.018092 p : 0.047495 px : 0.010309 py : 0.019094 dz2 : 0.000905 d : 0.005494 dxz : 0.000630 dyz : 0.001655 dx2y2 : 0.001143 dxy : 0.001160 f0 : 0.000014 f : 0.000082 f+1 : 0.000000 f-1 : 0.000008 f+2 : 0.000042 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000012 11 H s : 0.859630 s : 0.859630 pz : 0.017765 p : 0.046809 px : 0.010270 py : 0.018774 dz2 : 0.000879 d : 0.005298 dxz : 0.000601 dyz : 0.001597 dx2y2 : 0.001116 dxy : 0.001105 f0 : 0.000014 f : 0.000080 f+1 : 0.000000 f-1 : 0.000007 f+2 : 0.000041 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000011 12 H s : 0.832564 s : 0.832564 pz : 0.016247 p : 0.044933 px : 0.014746 py : 0.013940 dz2 : 0.000601 d : 0.004495 dxz : 0.001012 dyz : 0.000546 dx2y2 : 0.001227 dxy : 0.001108 f0 : 0.000017 f : 0.000087 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000028 f+3 : -0.000001 f-3 : 0.000035 13 H s : 0.847556 s : 0.847556 pz : 0.017503 p : 0.045801 px : 0.011059 py : 0.017239 dz2 : 0.000852 d : 0.004590 dxz : 0.000551 dyz : 0.001264 dx2y2 : 0.000900 dxy : 0.001023 f0 : 0.000014 f : 0.000087 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000038 f-2 : 0.000010 f+3 : 0.000007 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.238822 1 C : 0.032230 2 C : 0.064671 3 C : 0.064685 4 C : 0.032258 5 C : 0.238783 6 H : -0.097304 7 H : -0.099890 8 H : -0.070746 9 H : -0.067784 10 H : -0.067805 11 H : -0.070758 12 H : -0.099874 13 H : -0.097286 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.576681 s : 2.576681 pz : 0.845151 p : 2.782332 px : 1.019555 py : 0.917626 dz2 : 0.024838 d : 0.363131 dxz : 0.080208 dyz : 0.039646 dx2y2 : 0.101926 dxy : 0.116513 f0 : 0.004414 f : 0.036738 f+1 : 0.004391 f-1 : 0.000854 f+2 : 0.005240 f-2 : 0.004924 f+3 : 0.008538 f-3 : 0.008376 g0 : 0.000236 g : 0.002295 g+1 : 0.000381 g-1 : 0.000097 g+2 : 0.000148 g-2 : 0.000195 g+3 : 0.000221 g-3 : 0.000347 g+4 : 0.000365 g-4 : 0.000305 1 C s : 2.565926 s : 2.565926 pz : 0.841043 p : 2.776496 px : 1.026306 py : 0.909146 dz2 : 0.045986 d : 0.568325 dxz : 0.134377 dyz : 0.066213 dx2y2 : 0.166173 dxy : 0.155576 f0 : 0.004828 f : 0.054102 f+1 : 0.008280 f-1 : 0.001429 f+2 : 0.007266 f-2 : 0.007433 f+3 : 0.014822 f-3 : 0.010044 g0 : 0.000352 g : 0.002921 g+1 : 0.000393 g-1 : 0.000106 g+2 : 0.000171 g-2 : 0.000282 g+3 : 0.000332 g-3 : 0.000384 g+4 : 0.000475 g-4 : 0.000427 2 C s : 2.559696 s : 2.559696 pz : 0.837861 p : 2.763508 px : 1.019456 py : 0.906191 dz2 : 0.045536 d : 0.554995 dxz : 0.128824 dyz : 0.068058 dx2y2 : 0.163126 dxy : 0.149451 f0 : 0.004818 f : 0.054234 f+1 : 0.008197 f-1 : 0.001499 f+2 : 0.007404 f-2 : 0.007410 f+3 : 0.014991 f-3 : 0.009915 g0 : 0.000351 g : 0.002896 g+1 : 0.000386 g-1 : 0.000108 g+2 : 0.000179 g-2 : 0.000259 g+3 : 0.000321 g-3 : 0.000393 g+4 : 0.000485 g-4 : 0.000415 3 C s : 2.559696 s : 2.559696 pz : 0.837844 p : 2.763474 px : 1.019464 py : 0.906166 dz2 : 0.045532 d : 0.555021 dxz : 0.128847 dyz : 0.068037 dx2y2 : 0.163131 dxy : 0.149474 f0 : 0.004817 f : 0.054228 f+1 : 0.008197 f-1 : 0.001497 f+2 : 0.007401 f-2 : 0.007409 f+3 : 0.014993 f-3 : 0.009913 g0 : 0.000351 g : 0.002896 g+1 : 0.000386 g-1 : 0.000108 g+2 : 0.000179 g-2 : 0.000258 g+3 : 0.000321 g-3 : 0.000392 g+4 : 0.000485 g-4 : 0.000415 4 C s : 2.565930 s : 2.565930 pz : 0.841047 p : 2.776490 px : 1.026288 py : 0.909155 dz2 : 0.045976 d : 0.568297 dxz : 0.134348 dyz : 0.066243 dx2y2 : 0.166195 dxy : 0.155535 f0 : 0.004827 f : 0.054104 f+1 : 0.008283 f-1 : 0.001427 f+2 : 0.007263 f-2 : 0.007438 f+3 : 0.014829 f-3 : 0.010038 g0 : 0.000352 g : 0.002921 g+1 : 0.000393 g-1 : 0.000106 g+2 : 0.000171 g-2 : 0.000282 g+3 : 0.000331 g-3 : 0.000384 g+4 : 0.000475 g-4 : 0.000426 5 C s : 2.576664 s : 2.576664 pz : 0.845134 p : 2.782327 px : 1.019586 py : 0.917607 dz2 : 0.024859 d : 0.363185 dxz : 0.080171 dyz : 0.039683 dx2y2 : 0.102027 dxy : 0.116444 f0 : 0.004411 f : 0.036744 f+1 : 0.004396 f-1 : 0.000854 f+2 : 0.005241 f-2 : 0.004924 f+3 : 0.008543 f-3 : 0.008375 g0 : 0.000236 g : 0.002296 g+1 : 0.000381 g-1 : 0.000097 g+2 : 0.000148 g-2 : 0.000195 g+3 : 0.000220 g-3 : 0.000347 g+4 : 0.000365 g-4 : 0.000305 6 H s : 0.791569 s : 0.791569 pz : 0.083721 p : 0.242302 px : 0.055727 py : 0.102853 dz2 : 0.012012 d : 0.061805 dxz : 0.007669 dyz : 0.015390 dx2y2 : 0.011919 dxy : 0.014816 f0 : 0.000118 f : 0.001628 f+1 : 0.000053 f-1 : 0.000412 f+2 : 0.000285 f-2 : 0.000313 f+3 : 0.000241 f-3 : 0.000207 7 H s : 0.793760 s : 0.793760 pz : 0.074098 p : 0.242755 px : 0.089653 py : 0.079005 dz2 : 0.008357 d : 0.061735 dxz : 0.013463 dyz : 0.007377 dx2y2 : 0.017842 dxy : 0.014696 f0 : 0.000116 f : 0.001640 f+1 : 0.000265 f-1 : 0.000106 f+2 : 0.000208 f-2 : 0.000274 f+3 : 0.000379 f-3 : 0.000292 8 H s : 0.774425 s : 0.774425 pz : 0.079028 p : 0.231632 px : 0.051959 py : 0.100646 dz2 : 0.011744 d : 0.063028 dxz : 0.007620 dyz : 0.016462 dx2y2 : 0.012331 dxy : 0.014871 f0 : 0.000124 f : 0.001662 f+1 : 0.000041 f-1 : 0.000412 f+2 : 0.000310 f-2 : 0.000319 f+3 : 0.000247 f-3 : 0.000209 9 H s : 0.770954 s : 0.770954 pz : 0.079919 p : 0.231783 px : 0.050471 py : 0.101393 dz2 : 0.011983 d : 0.063374 dxz : 0.007586 dyz : 0.016561 dx2y2 : 0.012300 dxy : 0.014944 f0 : 0.000127 f : 0.001674 f+1 : 0.000039 f-1 : 0.000423 f+2 : 0.000308 f-2 : 0.000319 f+3 : 0.000249 f-3 : 0.000209 10 H s : 0.770940 s : 0.770940 pz : 0.079923 p : 0.231809 px : 0.050484 py : 0.101402 dz2 : 0.011983 d : 0.063382 dxz : 0.007588 dyz : 0.016563 dx2y2 : 0.012302 dxy : 0.014945 f0 : 0.000127 f : 0.001674 f+1 : 0.000039 f-1 : 0.000423 f+2 : 0.000308 f-2 : 0.000319 f+3 : 0.000249 f-3 : 0.000209 11 H s : 0.774444 s : 0.774444 pz : 0.079030 p : 0.231628 px : 0.051945 py : 0.100653 dz2 : 0.011744 d : 0.063025 dxz : 0.007618 dyz : 0.016463 dx2y2 : 0.012327 dxy : 0.014872 f0 : 0.000124 f : 0.001661 f+1 : 0.000041 f-1 : 0.000412 f+2 : 0.000310 f-2 : 0.000319 f+3 : 0.000247 f-3 : 0.000209 12 H s : 0.793755 s : 0.793755 pz : 0.074076 p : 0.242747 px : 0.089701 py : 0.078970 dz2 : 0.008349 d : 0.061733 dxz : 0.013474 dyz : 0.007364 dx2y2 : 0.017844 dxy : 0.014702 f0 : 0.000117 f : 0.001640 f+1 : 0.000265 f-1 : 0.000105 f+2 : 0.000208 f-2 : 0.000274 f+3 : 0.000379 f-3 : 0.000292 13 H s : 0.791547 s : 0.791547 pz : 0.083722 p : 0.242305 px : 0.055720 py : 0.102862 dz2 : 0.012012 d : 0.061806 dxz : 0.007668 dyz : 0.015393 dx2y2 : 0.011915 dxy : 0.014818 f0 : 0.000118 f : 0.001628 f+1 : 0.000053 f-1 : 0.000412 f+2 : 0.000285 f-2 : 0.000313 f+3 : 0.000241 f-3 : 0.000207 ***************************** * 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 6.2580 6.0000 -0.2580 3.8892 3.8892 -0.0000 1 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000 2 C 6.0874 6.0000 -0.0874 3.8687 3.8687 0.0000 3 C 6.0872 6.0000 -0.0872 3.8686 3.8686 -0.0000 4 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000 5 C 6.2580 6.0000 -0.2580 3.8893 3.8893 0.0000 6 H 0.8980 1.0000 0.1020 1.0389 1.0389 -0.0000 7 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000 8 H 0.9118 1.0000 0.0882 1.0310 1.0310 -0.0000 9 H 0.9199 1.0000 0.0801 1.0392 1.0392 0.0000 10 H 0.9199 1.0000 0.0801 1.0392 1.0392 -0.0000 11 H 0.9118 1.0000 0.0882 1.0310 1.0310 0.0000 12 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000 13 H 0.8980 1.0000 0.1020 1.0389 1.0389 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.6845 B( 0-C , 6-H ) : 1.0131 B( 0-C , 7-H ) : 1.0028 B( 1-C , 2-C ) : 1.1037 B( 1-C , 8-H ) : 1.0181 B( 2-C , 3-C ) : 1.5816 B( 2-C , 9-H ) : 1.0217 B( 3-C , 4-C ) : 1.1036 B( 3-C , 10-H ) : 1.0217 B( 4-C , 5-C ) : 1.6846 B( 4-C , 11-H ) : 1.0180 B( 5-C , 12-H ) : 1.0028 B( 5-C , 13-H ) : 1.0131 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.890 sec Sum of individual times .... 19.372 sec ( 92.7%) SCF preparation .... 0.682 sec ( 3.3%) Fock matrix formation .... 16.443 sec ( 78.7%) Startup .... 0.042 sec ( 0.3% of F) Split-RI-J .... 10.466 sec ( 63.7% of F) XC integration .... 7.130 sec ( 43.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.616 sec ( 8.6% of XC) Density eval. .... 2.218 sec ( 31.1% of XC) XC-Functional eval. .... 0.070 sec ( 1.0% of XC) XC-Potential eval. .... 3.595 sec ( 50.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.173 sec ( 0.8%) Total Energy calculation .... 0.064 sec ( 0.3%) Population analysis .... 0.110 sec ( 0.5%) Orbital Transformation .... 0.244 sec ( 1.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.965 sec ( 4.6%) SOSCF solution .... 0.690 sec ( 3.3%) Finished LeanSCF after 20.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 59.2 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 ... ( 0.0001, -0.0001, -0.3871) 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 ( 8.3 sec) DFT XC-terms ... done ( 16.2 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 ( 0.5 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 3.3 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 29.0 sec) Property integrals calculated in 29.0 sec Maximum memory used throughout the entire PROPINT-calculation: 123.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -233.543110985036 ------------------------- -------------------- ************************************************************ * 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 ... 0.000089 -0.000121 -0.387088 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 = 1.3720e-01 ( 0.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.3285e-03 ( 0.9 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.8610e-05 ( 0.8 sec 3/ 3 done) CP-SCF equations solved in 2.4 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 75.0 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 ... 0.000089 -0.000121 -0.387088 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 : -233.5431109850360087 Eh Basis : AO X Y Z Electronic contribution: 0.000494720 -0.000960718 0.000672379 Nuclear contribution : -0.000676416 0.000921388 -0.000644353 ----------------------------------------- Total Dipole Moment : -0.000181696 -0.000039331 0.000028027 ----------------------------------------- Magnitude (a.u.) : 0.000188005 Magnitude (Debye) : 0.000477870 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.875768 0.043910 0.041813 Rotational constants in MHz : 26254.863441 1316.374549 1253.524926 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000186 0.000028 0.000002 x,y,z [Debye]: 0.000473 0.000071 0.000005 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) : 269.433 -4.138 0.880 -3.623 248.780 -11.411 1.883 -11.667 239.940 Paramagnetic contribution to the shielding tensor (ppm): -221.438 -25.295 21.483 -28.103 -217.364 96.034 22.239 96.244 -147.563 Total shielding tensor (ppm): 47.995 -29.433 22.364 -31.726 31.416 84.623 24.122 84.578 92.377 Diagonalized sT*s matrix: sDSO 255.606 270.566 231.980 iso= 252.718 sPSO -299.087 -207.140 -80.139 iso= -195.455 --------------- --------------- --------------- Total -43.480 63.427 151.842 iso= 57.263 Orientation: X 0.3176943 0.9480687 0.0153667 Y 0.7747143 -0.2688799 0.5722948 Z -0.5467066 0.1699100 0.8199040 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.269 1.076 -1.923 0.741 248.144 -10.206 -1.097 -9.003 242.365 Paramagnetic contribution to the shielding tensor (ppm): -234.202 -16.090 14.237 -12.246 -249.657 110.475 10.888 109.342 -170.708 Total shielding tensor (ppm): 36.067 -15.014 12.314 -11.505 -1.513 100.269 9.791 100.339 71.656 Diagonalized sT*s matrix: sDSO 269.846 255.702 235.229 iso= 253.592 sPSO -231.531 -329.667 -93.370 iso= -218.189 --------------- --------------- --------------- Total 38.315 -73.965 141.859 iso= 35.403 Orientation: X 0.9954705 0.0940697 0.0137597 Y -0.0849832 0.8155964 0.5723464 Z 0.0426181 -0.5709233 0.8198965 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.897 1.404 -1.566 1.956 250.948 -4.224 -1.865 -5.112 246.569 Paramagnetic contribution to the shielding tensor (ppm): -235.531 -15.023 12.712 -12.573 -239.923 86.898 10.931 87.854 -175.216 Total shielding tensor (ppm): 35.367 -13.620 11.147 -10.617 11.025 82.675 9.065 82.742 71.354 Diagonalized sT*s matrix: sDSO 270.755 254.045 243.615 iso= 256.138 sPSO -234.568 -301.731 -114.369 iso= -216.890 --------------- --------------- --------------- Total 36.186 -47.686 129.246 iso= 39.249 Orientation: X 0.9994790 0.0288594 0.0144511 Y -0.0319351 0.8194375 0.5722782 Z 0.0046738 -0.5724416 0.8199322 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.906 1.502 -1.427 1.924 249.654 -6.085 -1.864 -5.113 246.557 Paramagnetic contribution to the shielding tensor (ppm): -235.579 -15.119 12.569 -12.533 -238.655 88.745 10.922 87.843 -175.241 Total shielding tensor (ppm): 35.327 -13.617 11.142 -10.609 10.999 82.660 9.057 82.730 71.317 Diagonalized sT*s matrix: sDSO 270.758 254.048 242.311 iso= 255.706 sPSO -234.601 -301.762 -113.112 iso= -216.492 --------------- --------------- --------------- Total 36.157 -47.714 129.199 iso= 39.214 Orientation: X 0.9994667 0.0292923 0.0144336 Y -0.0322800 0.8194139 0.5722926 Z 0.0049367 -0.5724533 0.8199225 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.276 1.617 -1.135 0.775 249.791 -7.841 -1.093 -9.008 242.363 Paramagnetic contribution to the shielding tensor (ppm): -234.239 -16.662 13.474 -12.310 -251.249 108.090 10.907 109.325 -170.665 Total shielding tensor (ppm): 36.038 -15.045 12.339 -11.535 -1.458 100.250 9.814 100.317 71.699 Diagonalized sT*s matrix: sDSO 269.840 255.702 236.889 iso= 254.144 sPSO -231.541 -329.609 -95.002 iso= -218.717 --------------- --------------- --------------- Total 38.298 -73.907 141.887 iso= 35.426 Orientation: X 0.9954375 0.0944166 0.0137740 Y -0.0852766 0.8155798 0.5723264 Z 0.0428033 -0.5708898 0.8199102 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.460 -2.865 2.711 -3.636 248.443 -11.910 1.887 -11.674 239.935 Paramagnetic contribution to the shielding tensor (ppm): -221.539 -26.589 19.656 -28.119 -216.974 96.508 22.256 96.216 -147.532 Total shielding tensor (ppm): 47.921 -29.453 22.367 -31.755 31.469 84.597 24.143 84.542 92.404 Diagonalized sT*s matrix: sDSO 255.612 270.563 231.663 iso= 252.613 sPSO -299.054 -207.176 -79.815 iso= -195.348 --------------- --------------- --------------- Total -43.442 63.387 151.848 iso= 57.265 Orientation: X 0.3179145 0.9479956 0.0153242 Y 0.7746676 -0.2690390 0.5722832 Z -0.5466447 0.1700659 0.8199129 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.214 -4.286 1.960 -3.701 33.556 -7.311 2.436 -7.957 27.129 Paramagnetic contribution to the shielding tensor (ppm): -1.539 2.035 -0.446 3.763 -9.322 8.062 -2.510 8.747 -2.375 Total shielding tensor (ppm): 28.675 -2.251 1.515 0.061 24.233 0.752 -0.075 0.790 24.754 Diagonalized sT*s matrix: sDSO 35.705 22.061 33.134 iso= 30.300 sPSO -12.343 3.246 -4.140 iso= -4.412 --------------- --------------- --------------- Total 23.362 25.307 28.994 iso= 25.887 Orientation: X 0.2650870 -0.0124695 -0.9641439 Y 0.7867816 -0.5752437 0.2237618 Z -0.5574079 -0.8178870 -0.1426789 -------------- Nucleus 7H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.530 5.004 -5.082 5.495 24.342 -8.271 -4.250 -7.844 19.108 Paramagnetic contribution to the shielding tensor (ppm): -9.094 -5.513 5.378 -7.334 0.305 8.620 5.481 8.170 5.745 Total shielding tensor (ppm): 28.436 -0.509 0.296 -1.839 24.647 0.349 1.231 0.327 24.853 Diagonalized sT*s matrix: sDSO 34.580 13.241 33.158 iso= 26.993 sPSO -10.619 11.861 -4.285 iso= -1.015 --------------- --------------- --------------- Total 23.961 25.102 28.873 iso= 25.979 Orientation: X 0.2836842 0.0138867 -0.9588172 Y 0.7839161 0.5725085 0.2402281 Z -0.5522670 0.8197812 -0.1515257 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.595 -1.007 0.252 -1.102 35.432 -7.564 0.721 -6.375 31.535 Paramagnetic contribution to the shielding tensor (ppm): -1.405 0.942 -0.286 0.955 -12.835 8.315 -0.715 7.120 -8.392 Total shielding tensor (ppm): 28.190 -0.065 -0.034 -0.147 22.598 0.750 0.007 0.745 23.143 Diagonalized sT*s matrix: sDSO 40.669 26.263 29.630 iso= 32.187 sPSO -18.596 -2.599 -1.437 iso= -7.544 --------------- --------------- --------------- Total 22.074 23.665 28.192 iso= 24.644 Orientation: X 0.0120728 0.0157522 -0.9998030 Y 0.8196519 0.5725495 0.0189181 Z -0.5727347 0.8197188 0.0059991 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.148 -1.264 0.803 -1.280 38.724 -1.546 0.954 -2.522 36.120 Paramagnetic contribution to the shielding tensor (ppm): -2.375 1.223 -0.854 1.689 -16.202 2.649 -1.313 3.633 -12.780 Total shielding tensor (ppm): 28.773 -0.041 -0.052 0.408 22.523 1.103 -0.359 1.111 23.340 Diagonalized sT*s matrix: sDSO 39.872 35.064 31.057 iso= 35.331 sPSO -18.131 -10.954 -2.273 iso= -10.452 --------------- --------------- --------------- Total 21.741 24.110 28.784 iso= 24.878 Orientation: X -0.0326986 0.0135518 -0.9993734 Y 0.8194037 0.5729005 -0.0190415 Z -0.5722835 0.8195129 0.0298374 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.160 -1.136 0.984 -1.312 37.356 -3.506 0.954 -2.515 36.129 Paramagnetic contribution to the shielding tensor (ppm): -2.386 1.097 -1.038 1.723 -14.833 4.610 -1.315 3.626 -12.789 Total shielding tensor (ppm): 28.773 -0.039 -0.055 0.411 22.523 1.104 -0.361 1.111 23.340 Diagonalized sT*s matrix: sDSO 39.874 33.706 31.064 iso= 34.881 sPSO -18.134 -9.595 -2.280 iso= -10.003 --------------- --------------- --------------- Total 21.740 24.111 28.785 iso= 24.879 Orientation: X -0.0331804 0.0137356 -0.9993550 Y 0.8192930 0.5730493 -0.0193258 Z -0.5724142 0.8194058 0.0302675 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.599 -0.620 0.798 -1.059 37.085 -5.200 0.719 -6.384 31.525 Paramagnetic contribution to the shielding tensor (ppm): -1.409 0.556 -0.830 0.910 -14.485 5.948 -0.710 7.127 -8.381 Total shielding tensor (ppm): 28.190 -0.064 -0.032 -0.149 22.600 0.748 0.008 0.743 23.145 Diagonalized sT*s matrix: sDSO 40.671 27.915 29.623 iso= 32.736 sPSO -18.594 -4.250 -1.431 iso= -8.091 --------------- --------------- --------------- Total 22.077 23.665 28.192 iso= 24.645 Orientation: X 0.0122738 0.0155124 -0.9998043 Y 0.8198500 0.5722649 0.0189436 Z -0.5724468 0.8199221 0.0056939 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.567 6.104 -3.501 5.506 24.942 -7.398 -4.248 -7.840 19.102 Paramagnetic contribution to the shielding tensor (ppm): -9.136 -6.616 3.797 -7.345 -0.291 7.745 5.479 8.164 5.753 Total shielding tensor (ppm): 28.431 -0.512 0.296 -1.839 24.651 0.347 1.231 0.324 24.855 Diagonalized sT*s matrix: sDSO 34.582 13.873 33.156 iso= 27.204 sPSO -10.618 11.230 -4.286 iso= -1.225 --------------- --------------- --------------- Total 23.964 25.103 28.870 iso= 25.979 Orientation: X 0.2844653 0.0141626 -0.9585817 Y 0.7837320 0.5724214 0.2410348 Z -0.5521264 0.8198373 -0.1517344 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.231 -3.452 3.145 -3.718 32.661 -8.602 2.433 -7.954 27.138 Paramagnetic contribution to the shielding tensor (ppm): -1.560 1.200 -1.632 3.777 -8.424 9.353 -2.506 8.742 -2.382 Total shielding tensor (ppm): 28.671 -2.252 1.513 0.059 24.237 0.750 -0.073 0.788 24.756 Diagonalized sT*s matrix: sDSO 35.710 21.182 33.138 iso= 30.010 sPSO -12.345 4.125 -4.147 iso= -4.122 --------------- --------------- --------------- Total 23.365 25.307 28.991 iso= 25.888 Orientation: X 0.2655397 -0.0127461 -0.9640157 Y 0.7866426 -0.5752291 0.2242876 Z -0.5573887 -0.8178930 -0.1427195 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 57.263 141.869 1 C 35.403 159.684 2 C 39.249 134.996 3 C 39.214 134.978 4 C 35.426 159.691 5 C 57.265 141.876 6 H 25.887 4.660 7 H 25.979 4.341 8 H 24.644 5.323 9 H 24.878 5.858 10 H 24.879 5.859 11 H 24.645 5.321 12 H 25.979 4.337 13 H 25.888 4.655 NMR shielding tensor and spin rotation calculation done in 1.1 sec Maximum memory used throughout the entire PROP-calculation: 57.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 59.764 sec (= 0.996 min) Startup calculation ... 2.198 sec (= 0.037 min) 3.7 % SCF iterations ... 22.656 sec (= 0.378 min) 37.9 % Property integrals ... 29.756 sec (= 0.496 min) 49.8 % SCF Response ... 3.300 sec (= 0.055 min) 5.5 % Property calculations ... 1.855 sec (= 0.031 min) 3.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 421 msec