***************** * 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 Jul 16 11:42:03 2026 * Host name: algochem-pc1 * Process ID: 10046 * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** *************************************** 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) --------------------------------- O -2.901107 -0.516925 0.014877 C -1.554445 -0.417131 0.018622 C -0.746054 -1.561417 0.110896 C 0.647893 -1.429232 0.112303 C 1.246837 -0.157587 0.021780 C 2.715112 -0.011057 0.023231 O 3.311932 1.053959 -0.050869 C 0.434785 0.998108 -0.071372 C -0.948367 0.871045 -0.073112 O -1.847214 1.902543 -0.158109 H -3.250413 0.397192 -0.055969 H -1.236161 -2.543073 0.180493 H 1.287639 -2.323170 0.184463 H 3.276076 -0.992237 0.101080 H 0.933887 1.978757 -0.141086 H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028113 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035190 2 C 6.0000 0 12.011 -1.409838 -2.950651 0.209563 3 C 6.0000 0 12.011 1.224340 -2.700857 0.212222 4 C 6.0000 0 12.011 2.356180 -0.297796 0.041158 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043900 6 O 8.0000 0 15.999 6.258644 1.991694 -0.096128 7 C 6.0000 0 12.011 0.821625 1.886151 -0.134874 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138162 9 O 8.0000 0 15.999 -3.490729 3.595285 -0.298783 10 H 1.0000 0 1.008 -6.142390 0.750584 -0.105766 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 12 H 1.0000 0 1.008 2.433285 -4.390155 0.348585 13 H 1.0000 0 1.008 6.190886 -1.875056 0.191014 14 H 1.0000 0 1.008 1.764791 3.739309 -0.266614 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350359733443 0.00000000 0.00000000 C 2 1 0 1.404065863752 120.93913508 0.00000000 C 3 2 1 1.400201090088 119.75596101 179.98543440 C 4 3 2 1.408548662521 120.56300205 0.00000000 C 5 4 3 1.475569253517 120.84435464 179.97671553 O 6 5 4 1.223087896537 124.88700969 180.05156923 C 5 4 3 1.415534061347 119.82655046 0.00000000 C 8 5 4 1.388977137563 119.77934136 0.00000000 O 9 8 5 1.370816743194 125.74606901 180.02255442 H 1 2 3 0.981144090866 106.64202822 179.97566490 H 3 2 1 1.099407620582 118.37157374 0.00000000 H 4 3 2 1.101638397098 120.10516830 179.99957168 H 6 5 4 1.132896848127 114.00230886 0.03779841 H 8 5 4 1.102558528787 118.07569073 180.01200320 H 10 9 8 0.974378322443 109.72593951 359.95037981 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551810078483 0.00000000 0.00000000 C 2 1 0 2.653299956478 120.93913508 0.00000000 C 3 2 1 2.645996592684 119.75596101 179.98543440 C 4 3 2 2.661771218466 120.56300205 0.00000000 C 5 4 3 2.788421780783 120.84435464 179.97671553 O 6 5 4 2.311301162169 124.88700969 180.05156923 C 5 4 3 2.674971709183 119.82655046 0.00000000 C 8 5 4 2.624786396272 119.77934136 0.00000000 O 9 8 5 2.590468224431 125.74606901 180.02255442 H 1 2 3 1.854093629652 106.64202822 179.97566490 H 3 2 1 2.077579312446 118.37157374 0.00000000 H 4 3 2 2.081794869127 120.10516830 179.99957168 H 6 5 4 2.140864780943 114.00230886 0.03779841 H 8 5 4 2.083533666027 118.07569073 180.01200320 H 10 9 8 1.841308180246 109.72593951 359.95037981 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 918 Number of shells ... 266 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 ... 4109 # of shells in Aux-J ... 925 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4109 # of shells in Aux-JK ... 925 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4109 # of shells in Aux-C ... 925 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 266 => 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 ... 35511 Shell pairs after pre-screening ... 27963 Total number of primitive shell pairs ... 89769 Primitive shell pairs kept ... 51876 la=0 lb=0: 2384 shell pairs la=1 lb=0: 6220 shell pairs la=1 lb=1: 4066 shell pairs la=2 lb=0: 3176 shell pairs la=2 lb=1: 4140 shell pairs la=2 lb=2: 1090 shell pairs la=3 lb=0: 1552 shell pairs la=3 lb=1: 1998 shell pairs la=3 lb=2: 1025 shell pairs la=3 lb=3: 258 shell pairs la=4 lb=0: 611 shell pairs la=4 lb=1: 789 shell pairs la=4 lb=2: 413 shell pairs la=4 lb=3: 196 shell pairs la=4 lb=4: 45 shell pairs Checking whether 4 symmetric matrices of dimension 918 fit in memory :Max Core in MB = 4096.00 MB in use = 43.62 MB left = 4052.38 MB needed = 12.87 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.010e-06 Time for diagonalization ... 0.098 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.148 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 ... 83505 Total number of batches ... 1312 Average number of points per batch ... 63 Average number of grid points per atom ... 5219 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 80.3 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 .... 4109 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 918 Nuclear Repulsion ENuc .... 487.7747802987 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 = 71.996361766 EX = -61.999737409 EC = -2.413087859 EX+EC = -64.412825267 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 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 75.7 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 -496.0851260618343304 0.00e+00 1.49e-03 4.19e-02 2.66e-01 0.700 2.7 2 -496.2039041459415785 -1.19e-01 1.01e-03 2.63e-02 8.08e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -496.2411959756406077 -3.73e-02 6.17e-04 1.34e-02 2.42e-02 0.700 2.5 4 -496.2661900777994788 -2.50e-02 1.38e-03 2.80e-02 1.48e-02 0.000 2.4 5 -496.3233594803501774 -5.72e-02 2.14e-04 4.59e-03 6.99e-03 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -496.3239155192122780 -5.56e-04 1.16e-04 2.63e-03 2.16e-03 2.6 *** Restarting incremental Fock matrix formation *** 7 -496.3239613533205556 -4.58e-05 1.01e-04 2.73e-03 5.14e-04 2.5 8 -496.3239378186291333 2.35e-05 2.67e-05 5.34e-04 1.38e-03 2.1 9 -496.3239705416870038 -3.27e-05 2.33e-05 5.57e-04 1.06e-04 2.1 10 -496.3239699002410816 6.41e-07 4.10e-06 1.26e-04 1.82e-04 2.1 11 -496.3239710607713278 -1.16e-06 1.04e-05 2.88e-04 8.20e-05 2.0 12 -496.3239709764484360 8.43e-08 3.57e-06 8.83e-05 1.34e-04 2.0 13 -496.3239711400244687 -1.64e-07 5.15e-06 1.21e-04 2.22e-05 2.0 14 -496.3239710909430187 4.91e-08 2.51e-06 5.94e-05 3.46e-05 2.0 15 -496.3239712362430964 -1.45e-07 1.57e-06 2.95e-05 6.69e-06 1.9 16 -496.3239712735449984 -3.73e-08 1.10e-06 2.75e-05 1.09e-05 1.9 17 -496.3239712000394093 7.35e-08 1.94e-06 5.18e-05 2.95e-06 1.8 18 -496.3239712012430118 -1.20e-09 1.16e-06 3.04e-05 4.25e-06 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -496.32397126325191 Eh -13505.66187 eV Components: Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV Electronic Energy : -984.09875156197586 Eh -26778.68843 eV One Electron Energy: -1642.38105617363931 Eh -44691.46061 eV Two Electron Energy: 658.28230461166345 Eh 17912.77218 eV Virial components: Potential Energy : -990.49519257298084 Eh -26952.74444 eV Kinetic Energy : 494.17122130972894 Eh 13447.08257 eV Virial Ratio : 2.00435628353229 DFT components: N(Alpha) : 36.000048535494 electrons N(Beta) : 36.000048535494 electrons N(Total) : 72.000097070987 electrons E(X) : -63.636633911356 Eh E(C) : -2.428009849348 Eh E(XC) : -66.064643760704 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2036e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0428e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1581e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1570e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2461e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0121e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.948978 -515.6279 1 2.0000 -18.937735 -515.3220 2 2.0000 -18.872889 -513.5574 3 2.0000 -10.075079 -274.1568 4 2.0000 -10.073259 -274.1073 5 2.0000 -10.069550 -274.0064 6 2.0000 -10.015700 -272.5411 7 2.0000 -10.015224 -272.5281 8 2.0000 -10.011645 -272.4307 9 2.0000 -10.009404 -272.3697 10 2.0000 -1.036049 -28.1923 11 2.0000 -1.008306 -27.4374 12 2.0000 -0.965251 -26.2658 13 2.0000 -0.807344 -21.9689 14 2.0000 -0.713421 -19.4132 15 2.0000 -0.707156 -19.2427 16 2.0000 -0.615140 -16.7388 17 2.0000 -0.603195 -16.4138 18 2.0000 -0.534442 -14.5429 19 2.0000 -0.520708 -14.1692 20 2.0000 -0.515230 -14.0201 21 2.0000 -0.456989 -12.4353 22 2.0000 -0.426000 -11.5920 23 2.0000 -0.412691 -11.2299 24 2.0000 -0.410812 -11.1788 25 2.0000 -0.404058 -10.9950 26 2.0000 -0.383539 -10.4366 27 2.0000 -0.364610 -9.9216 28 2.0000 -0.360669 -9.8143 29 2.0000 -0.353116 -9.6088 30 2.0000 -0.350198 -9.5294 31 2.0000 -0.325242 -8.8503 32 2.0000 -0.305316 -8.3081 33 2.0000 -0.236685 -6.4405 34 2.0000 -0.216722 -5.8973 35 2.0000 -0.211949 -5.7674 36 0.0000 -0.091956 -2.5023 37 0.0000 -0.047538 -1.2936 38 0.0000 -0.033297 -0.9061 39 0.0000 0.000752 0.0205 40 0.0000 0.003651 0.0994 41 0.0000 0.004609 0.1254 42 0.0000 0.026057 0.7091 43 0.0000 0.035685 0.9710 44 0.0000 0.049387 1.3439 45 0.0000 0.051940 1.4134 46 0.0000 0.059960 1.6316 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.328959 1 C : 0.228396 2 C : -0.248601 3 C : -0.112346 4 C : -0.034402 5 C : 0.236823 6 O : -0.402593 7 C : -0.102555 8 C : 0.161720 9 O : -0.359930 10 H : 0.291784 11 H : 0.128826 12 H : 0.107519 13 H : 0.046772 14 H : 0.118695 15 H : 0.268851 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.720521 s : 3.720521 pz : 1.756203 p : 4.569162 px : 1.309933 py : 1.503026 dz2 : 0.004403 d : 0.035847 dxz : 0.009714 dyz : 0.001917 dx2y2 : 0.011390 dxy : 0.008423 f0 : 0.000433 f : 0.003144 f+1 : 0.000626 f-1 : 0.000312 f+2 : 0.000370 f-2 : 0.000033 f+3 : 0.000832 f-3 : 0.000539 g0 : 0.000021 g : 0.000285 g+1 : 0.000031 g-1 : 0.000005 g+2 : 0.000045 g-2 : 0.000010 g+3 : 0.000026 g-3 : 0.000001 g+4 : 0.000068 g-4 : 0.000077 1 C s : 3.153138 s : 3.153138 pz : 0.938270 p : 2.456812 px : 0.672885 py : 0.845658 dz2 : 0.007524 d : 0.146529 dxz : 0.048809 dyz : 0.024086 dx2y2 : 0.034284 dxy : 0.031826 f0 : 0.002240 f : 0.014114 f+1 : 0.000912 f-1 : 0.001021 f+2 : 0.002432 f-2 : 0.001013 f+3 : 0.001682 f-3 : 0.004815 g0 : 0.000032 g : 0.001011 g+1 : 0.000152 g-1 : 0.000044 g+2 : 0.000057 g-2 : 0.000065 g+3 : 0.000147 g-3 : 0.000010 g+4 : 0.000241 g-4 : 0.000263 2 C s : 3.219030 s : 3.219030 pz : 0.997024 p : 2.941362 px : 0.946810 py : 0.997528 dz2 : 0.005127 d : 0.078832 dxz : 0.021909 dyz : 0.009653 dx2y2 : 0.010000 dxy : 0.032143 f0 : 0.001302 f : 0.008781 f+1 : 0.000979 f-1 : 0.001088 f+2 : 0.000840 f-2 : 0.000704 f+3 : 0.001586 f-3 : 0.002283 g0 : 0.000022 g : 0.000596 g+1 : 0.000044 g-1 : 0.000030 g+2 : 0.000037 g-2 : 0.000043 g+3 : 0.000093 g-3 : 0.000009 g+4 : 0.000150 g-4 : 0.000168 3 C s : 3.214347 s : 3.214347 pz : 0.934533 p : 2.806492 px : 0.924094 py : 0.947866 dz2 : 0.005595 d : 0.081958 dxz : 0.022031 dyz : 0.013305 dx2y2 : 0.011369 dxy : 0.029658 f0 : 0.001201 f : 0.008965 f+1 : 0.000824 f-1 : 0.000978 f+2 : 0.001129 f-2 : 0.000505 f+3 : 0.001693 f-3 : 0.002635 g0 : 0.000022 g : 0.000584 g+1 : 0.000048 g-1 : 0.000033 g+2 : 0.000042 g-2 : 0.000034 g+3 : 0.000089 g-3 : 0.000007 g+4 : 0.000157 g-4 : 0.000153 4 C s : 3.293344 s : 3.293344 pz : 0.989718 p : 2.648893 px : 0.822252 py : 0.836923 dz2 : 0.004572 d : 0.080537 dxz : 0.016808 dyz : 0.029748 dx2y2 : 0.025177 dxy : 0.004232 f0 : 0.001732 f : 0.010941 f+1 : 0.000885 f-1 : 0.000872 f+2 : 0.000474 f-2 : 0.001211 f+3 : 0.002261 f-3 : 0.003506 g0 : 0.000025 g : 0.000687 g+1 : 0.000034 g-1 : 0.000051 g+2 : 0.000037 g-2 : 0.000045 g+3 : 0.000120 g-3 : 0.000012 g+4 : 0.000185 g-4 : 0.000178 5 C s : 3.158663 s : 3.158663 pz : 0.738661 p : 2.438979 px : 0.875039 py : 0.825279 dz2 : 0.009828 d : 0.154447 dxz : 0.025737 dyz : 0.021451 dx2y2 : 0.049529 dxy : 0.047902 f0 : 0.001016 f : 0.009978 f+1 : 0.000532 f-1 : 0.000596 f+2 : 0.001149 f-2 : 0.001375 f+3 : 0.001370 f-3 : 0.003941 g0 : 0.000027 g : 0.001110 g+1 : 0.000052 g-1 : 0.000101 g+2 : 0.000072 g-2 : 0.000072 g+3 : 0.000164 g-3 : 0.000007 g+4 : 0.000330 g-4 : 0.000284 6 O s : 3.774835 s : 3.774835 pz : 1.338473 p : 4.579098 px : 1.735139 py : 1.505486 dz2 : 0.005021 d : 0.044030 dxz : 0.004236 dyz : 0.011161 dx2y2 : 0.010265 dxy : 0.013347 f0 : 0.000334 f : 0.004248 f+1 : 0.000211 f-1 : 0.000529 f+2 : 0.000219 f-2 : 0.000608 f+3 : 0.001393 f-3 : 0.000954 g0 : 0.000026 g : 0.000382 g+1 : 0.000016 g-1 : 0.000048 g+2 : 0.000020 g-2 : 0.000044 g+3 : 0.000053 g-3 : 0.000001 g+4 : 0.000079 g-4 : 0.000095 7 C s : 3.243435 s : 3.243435 pz : 0.964820 p : 2.775826 px : 0.841570 py : 0.969437 dz2 : 0.006273 d : 0.073647 dxz : 0.021533 dyz : 0.010035 dx2y2 : 0.016625 dxy : 0.019181 f0 : 0.001286 f : 0.009056 f+1 : 0.000924 f-1 : 0.001021 f+2 : 0.000919 f-2 : 0.000788 f+3 : 0.001761 f-3 : 0.002357 g0 : 0.000023 g : 0.000591 g+1 : 0.000053 g-1 : 0.000029 g+2 : 0.000042 g-2 : 0.000034 g+3 : 0.000090 g-3 : 0.000010 g+4 : 0.000145 g-4 : 0.000166 8 C s : 3.209734 s : 3.209734 pz : 0.990605 p : 2.475462 px : 0.742113 py : 0.742743 dz2 : 0.008003 d : 0.137703 dxz : 0.031687 dyz : 0.029439 dx2y2 : 0.003865 dxy : 0.064709 f0 : 0.002266 f : 0.014391 f+1 : 0.001132 f-1 : 0.001019 f+2 : 0.000963 f-2 : 0.002322 f+3 : 0.002118 f-3 : 0.004570 g0 : 0.000037 g : 0.000990 g+1 : 0.000096 g-1 : 0.000095 g+2 : 0.000058 g-2 : 0.000064 g+3 : 0.000128 g-3 : 0.000027 g+4 : 0.000252 g-4 : 0.000232 9 O s : 3.712502 s : 3.712502 pz : 1.799758 p : 4.607590 px : 1.579218 py : 1.228614 dz2 : 0.003807 d : 0.036485 dxz : 0.005805 dyz : 0.005729 dx2y2 : 0.008197 dxy : 0.012947 f0 : 0.000430 f : 0.003085 f+1 : 0.000351 f-1 : 0.000595 f+2 : 0.000044 f-2 : 0.000375 f+3 : 0.000803 f-3 : 0.000487 g0 : 0.000019 g : 0.000268 g+1 : 0.000017 g-1 : 0.000014 g+2 : 0.000006 g-2 : 0.000045 g+3 : 0.000020 g-3 : 0.000007 g+4 : 0.000067 g-4 : 0.000073 10 H s : 0.607223 s : 0.607223 pz : 0.035941 p : 0.090463 px : 0.019043 py : 0.035479 dz2 : 0.000616 d : 0.010204 dxz : 0.000943 dyz : 0.003539 dx2y2 : 0.003159 dxy : 0.001947 f0 : 0.000032 f : 0.000326 f+1 : 0.000016 f-1 : 0.000066 f+2 : 0.000021 f-2 : 0.000026 f+3 : 0.000103 f-3 : 0.000061 11 H s : 0.820631 s : 0.820631 pz : 0.016449 p : 0.045418 px : 0.010759 py : 0.018210 dz2 : 0.000673 d : 0.005042 dxz : 0.000309 dyz : 0.001000 dx2y2 : 0.001590 dxy : 0.001469 f0 : 0.000001 f : 0.000083 f+1 : 0.000006 f-1 : 0.000027 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000053 f-3 : -0.000005 12 H s : 0.839284 s : 0.839284 pz : 0.017204 p : 0.047981 px : 0.015465 py : 0.015312 dz2 : 0.000660 d : 0.005134 dxz : 0.000433 dyz : 0.000862 dx2y2 : 0.001606 dxy : 0.001573 f0 : 0.000001 f : 0.000083 f+1 : 0.000011 f-1 : 0.000022 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000050 f-3 : -0.000002 13 H s : 0.914686 s : 0.914686 pz : 0.009379 p : 0.034563 px : 0.011604 py : 0.013579 dz2 : 0.000414 d : 0.003917 dxz : 0.000344 dyz : 0.000871 dx2y2 : 0.000912 dxy : 0.001377 f0 : 0.000001 f : 0.000061 f+1 : 0.000006 f-1 : 0.000016 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000044 f-3 : -0.000007 14 H s : 0.824493 s : 0.824493 pz : 0.015510 p : 0.051358 px : 0.018077 py : 0.017770 dz2 : 0.000691 d : 0.005369 dxz : 0.000375 dyz : 0.000959 dx2y2 : 0.001718 dxy : 0.001624 f0 : 0.000001 f : 0.000085 f+1 : 0.000008 f-1 : 0.000026 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000054 f-3 : -0.000005 15 H s : 0.633612 s : 0.633612 pz : 0.038787 p : 0.086614 px : 0.027664 py : 0.020164 dz2 : 0.000598 d : 0.010580 dxz : 0.001165 dyz : 0.003863 dx2y2 : 0.002266 dxy : 0.002687 f0 : 0.000034 f : 0.000343 f+1 : 0.000019 f-1 : 0.000066 f+2 : 0.000017 f-2 : 0.000035 f+3 : 0.000118 f-3 : 0.000054 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.606247 1 C : -0.233882 2 C : 0.103638 3 C : 0.092503 4 C : -0.121377 5 C : -0.241347 6 O : 0.248454 7 C : 0.112129 8 C : -0.228863 9 O : 0.590619 10 H : -0.339443 11 H : -0.067024 12 H : -0.067498 13 H : -0.072740 14 H : -0.066056 15 H : -0.315361 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.009351 s : 3.009351 pz : 1.484323 p : 4.170274 px : 1.281253 py : 1.404698 dz2 : 0.020221 d : 0.191594 dxz : 0.043882 dyz : 0.001588 dx2y2 : 0.058854 dxy : 0.067049 f0 : 0.002070 f : 0.021108 f+1 : 0.001715 f-1 : 0.001274 f+2 : 0.003009 f-2 : 0.000358 f+3 : 0.005228 f-3 : 0.007455 g0 : 0.000075 g : 0.001424 g+1 : 0.000217 g-1 : 0.000068 g+2 : 0.000196 g-2 : 0.000145 g+3 : 0.000223 g-3 : 0.000027 g+4 : 0.000074 g-4 : 0.000399 1 C s : 2.542411 s : 2.542411 pz : 0.786762 p : 2.655940 px : 0.853392 py : 1.015786 dz2 : 0.077113 d : 0.900511 dxz : 0.181190 dyz : 0.098118 dx2y2 : 0.268494 dxy : 0.275597 f0 : 0.007930 f : 0.126850 f+1 : 0.011720 f-1 : 0.005641 f+2 : 0.023256 f-2 : 0.009652 f+3 : 0.022978 f-3 : 0.045671 g0 : 0.000357 g : 0.008171 g+1 : 0.001648 g-1 : 0.000402 g+2 : 0.001078 g-2 : 0.000694 g+3 : 0.000653 g-3 : 0.000075 g+4 : 0.001548 g-4 : 0.001715 2 C s : 2.550133 s : 2.550133 pz : 0.804462 p : 2.770710 px : 0.995933 py : 0.970315 dz2 : 0.045283 d : 0.516970 dxz : 0.084506 dyz : 0.037530 dx2y2 : 0.156306 dxy : 0.193345 f0 : 0.002946 f : 0.055579 f+1 : 0.004767 f-1 : 0.004558 f+2 : 0.006657 f-2 : 0.005851 f+3 : 0.012574 f-3 : 0.018226 g0 : 0.000137 g : 0.002969 g+1 : 0.000401 g-1 : 0.000244 g+2 : 0.000366 g-2 : 0.000465 g+3 : 0.000149 g-3 : 0.000048 g+4 : 0.000412 g-4 : 0.000747 3 C s : 2.548489 s : 2.548489 pz : 0.765622 p : 2.747009 px : 0.997147 py : 0.984239 dz2 : 0.045031 d : 0.551775 dxz : 0.088617 dyz : 0.051569 dx2y2 : 0.155400 dxy : 0.211158 f0 : 0.002753 f : 0.057286 f+1 : 0.004567 f-1 : 0.004495 f+2 : 0.009511 f-2 : 0.003753 f+3 : 0.012469 f-3 : 0.019739 g0 : 0.000130 g : 0.002939 g+1 : 0.000413 g-1 : 0.000274 g+2 : 0.000389 g-2 : 0.000442 g+3 : 0.000142 g-3 : 0.000021 g+4 : 0.000621 g-4 : 0.000507 4 C s : 2.554571 s : 2.554571 pz : 0.817501 p : 2.807546 px : 0.987688 py : 1.002357 dz2 : 0.061595 d : 0.685279 dxz : 0.067662 dyz : 0.111953 dx2y2 : 0.238363 dxy : 0.205707 f0 : 0.004590 f : 0.070596 f+1 : 0.005109 f-1 : 0.004893 f+2 : 0.004722 f-2 : 0.010340 f+3 : 0.013667 f-3 : 0.027275 g0 : 0.000139 g : 0.003386 g+1 : 0.000259 g-1 : 0.000451 g+2 : 0.000396 g-2 : 0.000413 g+3 : 0.000249 g-3 : 0.000056 g+4 : 0.000746 g-4 : 0.000678 5 C s : 2.590010 s : 2.590010 pz : 0.657052 p : 2.630625 px : 0.978005 py : 0.995567 dz2 : 0.069224 d : 0.885682 dxz : 0.101382 dyz : 0.081393 dx2y2 : 0.327011 dxy : 0.306672 f0 : 0.006445 f : 0.124053 f+1 : 0.006460 f-1 : 0.011205 f+2 : 0.011364 f-2 : 0.012572 f+3 : 0.025701 f-3 : 0.050306 g0 : 0.000469 g : 0.010978 g+1 : 0.000700 g-1 : 0.001388 g+2 : 0.001157 g-2 : 0.001295 g+3 : 0.000856 g-3 : 0.000079 g+4 : 0.002799 g-4 : 0.002235 6 O s : 3.254689 s : 3.254689 pz : 1.229547 p : 4.321924 px : 1.571953 py : 1.520424 dz2 : 0.015618 d : 0.154585 dxz : 0.007670 dyz : 0.020062 dx2y2 : 0.058739 dxy : 0.052497 f0 : 0.001214 f : 0.018538 f+1 : 0.001015 f-1 : 0.001993 f+2 : 0.000583 f-2 : 0.001742 f+3 : 0.004582 f-3 : 0.007409 g0 : 0.000091 g : 0.001810 g+1 : 0.000053 g-1 : 0.000146 g+2 : 0.000114 g-2 : 0.000177 g+3 : 0.000160 g-3 : 0.000014 g+4 : 0.000613 g-4 : 0.000442 7 C s : 2.544087 s : 2.544087 pz : 0.786673 p : 2.756692 px : 0.989738 py : 0.980280 dz2 : 0.047359 d : 0.526497 dxz : 0.095508 dyz : 0.037698 dx2y2 : 0.174649 dxy : 0.171282 f0 : 0.002986 f : 0.057559 f+1 : 0.005148 f-1 : 0.004416 f+2 : 0.007616 f-2 : 0.006100 f+3 : 0.012598 f-3 : 0.018695 g0 : 0.000138 g : 0.003037 g+1 : 0.000477 g-1 : 0.000229 g+2 : 0.000424 g-2 : 0.000400 g+3 : 0.000162 g-3 : 0.000036 g+4 : 0.000446 g-4 : 0.000726 8 C s : 2.540554 s : 2.540554 pz : 0.822668 p : 2.676128 px : 0.976178 py : 0.877283 dz2 : 0.075163 d : 0.879959 dxz : 0.142634 dyz : 0.128058 dx2y2 : 0.246311 dxy : 0.287792 f0 : 0.007923 f : 0.124476 f+1 : 0.008854 f-1 : 0.008575 f+2 : 0.009018 f-2 : 0.022767 f+3 : 0.023222 f-3 : 0.044116 g0 : 0.000366 g : 0.007746 g+1 : 0.000978 g-1 : 0.000947 g+2 : 0.000583 g-2 : 0.001131 g+3 : 0.000488 g-3 : 0.000235 g+4 : 0.001616 g-4 : 0.001403 9 O s : 3.000693 s : 3.000693 pz : 1.520644 p : 4.186691 px : 1.433706 py : 1.232341 dz2 : 0.021886 d : 0.200713 dxz : 0.022611 dyz : 0.026612 dx2y2 : 0.062006 dxy : 0.067598 f0 : 0.002165 f : 0.019893 f+1 : 0.000928 f-1 : 0.002077 f+2 : 0.000267 f-2 : 0.002962 f+3 : 0.005952 f-3 : 0.005540 g0 : 0.000081 g : 0.001391 g+1 : 0.000123 g-1 : 0.000156 g+2 : 0.000120 g-2 : 0.000221 g+3 : 0.000205 g-3 : 0.000057 g+4 : 0.000060 g-4 : 0.000367 10 H s : 0.633254 s : 0.633254 pz : 0.131911 p : 0.505969 px : 0.109452 py : 0.264607 dz2 : 0.017470 d : 0.189773 dxz : 0.009008 dyz : 0.054618 dx2y2 : 0.060537 dxy : 0.048141 f0 : 0.001405 f : 0.010446 f+1 : 0.000335 f-1 : 0.001226 f+2 : 0.001304 f-2 : 0.001126 f+3 : 0.002063 f-3 : 0.002986 11 H s : 0.771142 s : 0.771142 pz : 0.065416 p : 0.230320 px : 0.061864 py : 0.103039 dz2 : 0.005656 d : 0.063845 dxz : 0.004202 dyz : 0.015782 dx2y2 : 0.019904 dxy : 0.018300 f0 : 0.000203 f : 0.001717 f+1 : 0.000068 f-1 : 0.000174 f+2 : 0.000137 f-2 : 0.000231 f+3 : 0.000364 f-3 : 0.000540 12 H s : 0.770105 s : 0.770105 pz : 0.064197 p : 0.232927 px : 0.074423 py : 0.094308 dz2 : 0.005663 d : 0.062778 dxz : 0.006411 dyz : 0.012313 dx2y2 : 0.021262 dxy : 0.017130 f0 : 0.000189 f : 0.001689 f+1 : 0.000093 f-1 : 0.000149 f+2 : 0.000047 f-2 : 0.000297 f+3 : 0.000374 f-3 : 0.000541 13 H s : 0.804495 s : 0.804495 pz : 0.039513 p : 0.211875 px : 0.063312 py : 0.109050 dz2 : 0.005734 d : 0.054951 dxz : 0.003183 dyz : 0.010674 dx2y2 : 0.017544 dxy : 0.017816 f0 : 0.000124 f : 0.001418 f+1 : 0.000069 f-1 : 0.000157 f+2 : 0.000093 f-2 : 0.000151 f+3 : 0.000373 f-3 : 0.000451 14 H s : 0.761190 s : 0.761190 pz : 0.062710 p : 0.239191 px : 0.073066 py : 0.103415 dz2 : 0.005716 d : 0.063974 dxz : 0.004504 dyz : 0.015211 dx2y2 : 0.020594 dxy : 0.017949 f0 : 0.000197 f : 0.001702 f+1 : 0.000071 f-1 : 0.000172 f+2 : 0.000125 f-2 : 0.000235 f+3 : 0.000355 f-3 : 0.000546 15 H s : 0.643387 s : 0.643387 pz : 0.133062 p : 0.472833 px : 0.158499 py : 0.181272 dz2 : 0.016612 d : 0.188360 dxz : 0.016086 dyz : 0.050022 dx2y2 : 0.047964 dxy : 0.057675 f0 : 0.001495 f : 0.010781 f+1 : 0.000477 f-1 : 0.001061 f+2 : 0.000737 f-2 : 0.001841 f+3 : 0.002190 f-3 : 0.002980 ***************************** * 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 O 8.3290 8.0000 -0.3290 2.1615 2.1615 -0.0000 1 C 5.7716 6.0000 0.2284 3.8873 3.8873 0.0000 2 C 6.2486 6.0000 -0.2486 3.9400 3.9400 -0.0000 3 C 6.1123 6.0000 -0.1123 3.9197 3.9197 -0.0000 4 C 6.0344 6.0000 -0.0344 3.6580 3.6580 0.0000 5 C 5.7632 6.0000 0.2368 3.9973 3.9973 -0.0000 6 O 8.4026 8.0000 -0.4026 2.1036 2.1036 -0.0000 7 C 6.1026 6.0000 -0.1026 3.7924 3.7924 -0.0000 8 C 5.8383 6.0000 0.1617 3.7941 3.7941 -0.0000 9 O 8.3599 8.0000 -0.3599 2.1439 2.1439 0.0000 10 H 0.7082 1.0000 0.2918 0.9986 0.9986 -0.0000 11 H 0.8712 1.0000 0.1288 1.0290 1.0290 -0.0000 12 H 0.8925 1.0000 0.1075 1.0349 1.0349 -0.0000 13 H 0.9532 1.0000 0.0468 1.0015 1.0015 0.0000 14 H 0.8813 1.0000 0.1187 1.0219 1.0219 -0.0000 15 H 0.7311 1.0000 0.2689 1.0029 1.0029 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1258 B( 0-O , 10-H ) : 0.9252 B( 1-C , 2-C ) : 1.3279 B( 1-C , 8-C ) : 1.3072 B( 2-C , 3-C ) : 1.4242 B( 2-C , 11-H ) : 1.0213 B( 3-C , 4-C ) : 1.3012 B( 3-C , 12-H ) : 1.0187 B( 4-C , 5-C ) : 1.0045 B( 4-C , 7-C ) : 1.2703 B( 5-C , 6-O ) : 1.9505 B( 5-C , 13-H ) : 0.9832 B( 7-C , 8-C ) : 1.4045 B( 7-C , 14-H ) : 1.0188 B( 8-C , 9-O ) : 1.0513 B( 9-O , 15-H ) : 0.9549 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 42 sec Total time .... 42.089 sec Sum of individual times .... 40.522 sec ( 96.3%) SCF preparation .... 0.501 sec ( 1.2%) Fock matrix formation .... 35.323 sec ( 83.9%) Startup .... 0.094 sec ( 0.3% of F) Split-RI-J .... 23.144 sec ( 65.5% of F) XC integration .... 13.180 sec ( 37.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.136 sec ( 8.6% of XC) Density eval. .... 4.779 sec ( 36.3% of XC) XC-Functional eval. .... 0.104 sec ( 0.8% of XC) XC-Potential eval. .... 6.651 sec ( 50.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.388 sec ( 0.9%) Total Energy calculation .... 0.155 sec ( 0.4%) Population analysis .... 0.147 sec ( 0.3%) Orbital Transformation .... 0.429 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.711 sec ( 4.1%) SOSCF solution .... 1.868 sec ( 4.4%) Finished LeanSCF after 42.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 94.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 918 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... YES GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 16 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0243, 0.2433, -0.0184) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.9 sec) DFT XC-terms ... done ( 16.0 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 36 NV= 882 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.1 sec) Recalculating density on grid ... done ( 0.4 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 3.0 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 30.1 sec) Property integrals calculated in 30.1 sec Maximum memory used throughout the entire PROPINT-calculation: 201.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -496.323971263252 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 918 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 ... -0.024273 0.243349 -0.018381 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 48 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 918 Dimension of the CPSCF-problem ... 31752 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 = 1.2416e-01 ( 0.9 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.7848e-03 ( 0.8 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.9889e-05 ( 0.9 sec 3/ 3 done) CP-SCF equations solved in 2.6 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 117.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 16 Number of basis functions ... 918 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 ... -0.024273 0.243349 -0.018381 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... YES ( 16 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -496.3239712632519058 Eh Basis : AO X Y Z Electronic contribution: -0.768864353 1.471838753 -0.116293643 Nuclear contribution : -0.285523503 -1.381544523 0.100868260 ----------------------------------------- Total Dipole Moment : -1.054387856 0.090294230 -0.015425384 ----------------------------------------- Magnitude (a.u.) : 1.058359457 Magnitude (Debye) : 2.690135952 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.093913 0.030409 0.022971 Rotational constants in MHz : 2815.437331 911.646520 688.657362 Dipole components along the rotational axes: x,y,z [a.u.] : -1.047877 0.148592 0.000101 x,y,z [Debye]: -2.663490 0.377691 0.000256 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 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 0O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 408.008 -2.591 0.450 -13.238 392.549 -1.271 1.259 -1.149 377.091 Paramagnetic contribution to the shielding tensor (ppm): -234.568 29.706 -3.432 23.285 -261.488 13.296 -3.056 13.338 -87.454 Total shielding tensor (ppm): 173.440 27.115 -2.983 10.047 131.061 12.025 -1.797 12.189 289.637 Diagonalized sT*s matrix: sDSO 400.338 400.315 376.995 iso= 392.549 sPSO -277.115 -219.963 -86.431 iso= -194.503 --------------- --------------- --------------- Total 123.223 180.351 290.564 iso= 198.046 Orientation: X -0.3751070 0.9269417 -0.0085950 Y 0.9241425 0.3746672 0.0747335 Z -0.0724938 -0.0200900 0.9971665 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.238 -0.666 0.255 -1.992 258.049 -1.551 0.310 -1.609 237.783 Paramagnetic contribution to the shielding tensor (ppm): -302.950 -11.763 -0.558 -2.222 -260.931 9.923 -1.217 9.917 -129.232 Total shielding tensor (ppm): -40.713 -12.429 -0.302 -4.214 -2.882 8.372 -0.907 8.308 108.551 Diagonalized sT*s matrix: sDSO 259.290 261.120 237.660 iso= 252.690 sPSO -261.390 -303.246 -128.478 iso= -231.038 --------------- --------------- --------------- Total -2.099 -42.126 109.182 iso= 21.652 Orientation: X -0.2962640 0.9550719 -0.0080856 Y 0.9522447 0.2960206 0.0748454 Z -0.0738762 -0.0144745 0.9971624 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.368 -4.705 0.591 -4.772 262.736 -1.668 0.630 -1.678 241.136 Paramagnetic contribution to the shielding tensor (ppm): -237.497 -22.454 0.446 -19.813 -266.348 13.548 0.198 13.520 -84.568 Total shielding tensor (ppm): 32.871 -27.159 1.037 -24.585 -3.612 11.880 0.828 11.842 156.568 Diagonalized sT*s matrix: sDSO 260.600 272.635 241.005 iso= 258.080 sPSO -278.187 -226.671 -83.556 iso= -196.138 --------------- --------------- --------------- Total -17.586 45.964 157.450 iso= 61.942 Orientation: X 0.4952710 0.8687007 -0.0081045 Y 0.8666042 -0.4933791 0.0746606 Z -0.0608592 0.0440006 0.9971761 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.286 4.848 -0.155 4.205 261.057 -1.445 -0.085 -1.448 241.461 Paramagnetic contribution to the shielding tensor (ppm): -269.600 39.598 -4.526 20.854 -282.833 15.599 -3.155 15.767 -78.391 Total shielding tensor (ppm): -2.314 44.446 -4.681 25.060 -21.776 14.154 -3.240 14.319 163.070 Diagonalized sT*s matrix: sDSO 269.360 259.091 241.353 iso= 256.601 sPSO -253.115 -300.526 -77.183 iso= -210.275 --------------- --------------- --------------- Total 16.245 -41.436 164.170 iso= 46.327 Orientation: X 0.9511128 -0.3087361 -0.0081481 Y 0.3084600 0.9482861 0.0748723 Z -0.0153890 -0.0737253 0.9971598 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.377 0.255 0.166 1.828 262.231 -1.502 -0.024 -1.502 242.157 Paramagnetic contribution to the shielding tensor (ppm): -290.262 -8.033 -1.066 -3.818 -253.933 12.375 -1.259 12.382 -89.363 Total shielding tensor (ppm): -25.886 -7.777 -0.901 -1.990 8.298 10.874 -1.283 10.880 152.794 Diagonalized sT*s matrix: sDSO 261.941 264.779 242.044 iso= 256.255 sPSO -254.586 -290.548 -88.424 iso= -211.186 --------------- --------------- --------------- Total 7.355 -25.768 153.620 iso= 45.069 Orientation: X -0.2880964 0.9575689 -0.0078925 Y 0.9547248 0.2878596 0.0750833 Z -0.0741693 -0.0140961 0.9971460 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.614 10.088 -0.347 7.578 256.094 -3.259 -0.140 -3.292 211.643 Paramagnetic contribution to the shielding tensor (ppm): -321.818 27.877 -3.647 36.482 -300.919 12.382 -4.334 12.311 -139.642 Total shielding tensor (ppm): -62.204 37.965 -3.994 44.061 -44.826 9.123 -4.473 9.019 72.002 Diagonalized sT*s matrix: sDSO 266.097 211.400 249.854 iso= 242.451 sPSO -277.983 -138.689 -345.708 iso= -254.127 --------------- --------------- --------------- Total -11.886 72.711 -95.853 iso= -11.676 Orientation: X -0.6108437 -0.0092831 0.7916967 Y -0.7899985 0.0736421 -0.6086700 Z 0.0526519 0.9972415 0.0523174 -------------- Nucleus 6O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 407.717 8.644 -0.444 13.466 414.811 -2.169 -0.872 -2.214 384.361 Paramagnetic contribution to the shielding tensor (ppm): -911.279 -252.265 11.152 -188.827 -1084.479 77.423 6.279 76.537 -27.576 Total shielding tensor (ppm): -503.562 -243.621 10.708 -175.361 -669.669 75.253 5.407 74.323 356.786 Diagonalized sT*s matrix: sDSO 384.203 399.789 422.896 iso= 402.296 sPSO -21.938 -763.144 -1238.253 iso= -674.445 --------------- --------------- --------------- Total 362.266 -363.355 -815.356 iso= -272.148 Orientation: X -0.0072468 0.8460674 -0.5330267 Y 0.0736899 -0.5311395 -0.8440738 Z 0.9972549 0.0453955 0.0584975 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.357 -5.290 0.602 -1.699 256.408 -0.932 0.348 -0.906 244.307 Paramagnetic contribution to the shielding tensor (ppm): -222.729 -10.628 -0.324 -9.716 -264.596 13.583 -0.406 13.529 -83.867 Total shielding tensor (ppm): 47.628 -15.918 0.278 -11.416 -8.188 12.651 -0.058 12.622 160.441 Diagonalized sT*s matrix: sDSO 255.671 271.165 244.236 iso= 257.024 sPSO -267.693 -220.652 -82.847 iso= -190.397 --------------- --------------- --------------- Total -12.022 50.513 161.390 iso= 66.627 Orientation: X 0.2786473 0.9603599 -0.0080357 Y 0.9578552 -0.2772932 0.0749796 Z -0.0697791 0.0285899 0.9971527 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.560 -3.085 0.423 -4.872 260.691 -1.542 0.556 -1.519 240.969 Paramagnetic contribution to the shielding tensor (ppm): -254.651 28.790 -3.171 13.863 -286.848 11.715 -2.115 11.869 -133.476 Total shielding tensor (ppm): 9.908 25.704 -2.748 8.991 -26.157 10.173 -1.559 10.351 107.492 Diagonalized sT*s matrix: sDSO 264.634 260.735 240.849 iso= 255.406 sPSO -255.057 -287.352 -132.566 iso= -224.992 --------------- --------------- --------------- Total 9.577 -26.617 108.283 iso= 30.414 Orientation: X 0.9999182 0.0091842 -0.0089041 Y -0.0084880 0.9971243 0.0753062 Z 0.0095701 -0.0752244 0.9971207 -------------- Nucleus 9O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 388.074 2.668 -0.172 -7.591 412.566 -2.077 0.659 -1.974 385.845 Paramagnetic contribution to the shielding tensor (ppm): -195.077 -30.475 1.814 -21.607 -188.948 3.467 1.162 3.445 -140.459 Total shielding tensor (ppm): 192.998 -27.808 1.642 -29.198 223.619 1.391 1.822 1.471 245.386 Diagonalized sT*s matrix: sDSO 392.439 408.355 385.692 iso= 395.495 sPSO -216.556 -167.716 -140.211 iso= -174.828 --------------- --------------- --------------- Total 175.883 240.639 245.481 iso= 220.667 Orientation: X -0.8568682 0.5154642 0.0085690 Y -0.5145309 -0.8540433 -0.0766022 Z 0.0321673 0.0700470 -0.9970249 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.509 -6.437 0.600 -5.964 38.831 -1.724 0.583 -1.723 16.503 Paramagnetic contribution to the shielding tensor (ppm): -4.357 4.254 -0.340 4.725 -6.673 0.431 -0.403 0.425 -1.402 Total shielding tensor (ppm): 27.152 -2.183 0.260 -1.239 32.158 -1.293 0.180 -1.298 15.101 Diagonalized sT*s matrix: sDSO 16.369 28.713 41.760 iso= 28.947 sPSO -1.367 -2.087 -8.977 iso= -4.144 --------------- --------------- --------------- Total 15.002 26.626 32.782 iso= 24.804 Orientation: X -0.0076767 -0.9585075 0.2849638 Y 0.0745606 -0.2847276 -0.9557044 Z 0.9971869 0.0139104 0.0736526 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.731 5.301 -0.317 6.084 40.045 -1.381 -0.370 -1.397 21.095 Paramagnetic contribution to the shielding tensor (ppm): -4.206 -7.024 0.491 -7.240 -14.936 1.061 0.502 1.074 -0.074 Total shielding tensor (ppm): 26.524 -1.724 0.174 -1.156 25.109 -0.319 0.133 -0.323 21.021 Diagonalized sT*s matrix: sDSO 20.993 42.597 28.280 iso= 30.623 sPSO 0.003 -18.373 -0.845 iso= -6.405 --------------- --------------- --------------- Total 20.996 24.224 27.435 iso= 24.218 Orientation: X -0.0080991 0.5370535 -0.8435093 Y 0.0750194 0.8414861 0.5350451 Z 0.9971492 -0.0589462 -0.0471047 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.372 -6.066 0.524 -7.399 37.495 -1.019 0.628 -1.008 24.783 Paramagnetic contribution to the shielding tensor (ppm): -7.540 7.698 -0.610 8.132 -13.007 0.802 -0.648 0.799 -3.251 Total shielding tensor (ppm): 25.832 1.633 -0.087 0.732 24.488 -0.217 -0.021 -0.208 21.532 Diagonalized sT*s matrix: sDSO 24.702 42.419 28.528 iso= 31.883 sPSO -3.185 -18.609 -2.004 iso= -7.933 --------------- --------------- --------------- Total 21.517 23.811 26.524 iso= 23.950 Orientation: X -0.0080584 -0.5127723 -0.8584868 Y 0.0745697 0.8558161 -0.5118771 Z 0.9971832 -0.0681420 0.0313408 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.208 -5.498 0.572 -6.044 35.124 -1.814 0.623 -1.821 11.542 Paramagnetic contribution to the shielding tensor (ppm): -7.748 7.195 -0.659 4.522 -13.517 1.580 -0.475 1.611 7.133 Total shielding tensor (ppm): 23.460 1.696 -0.086 -1.522 21.606 -0.234 0.148 -0.210 18.676 Diagonalized sT*s matrix: sDSO 11.402 36.179 30.293 iso= 25.958 sPSO 7.257 -14.558 -6.831 iso= -4.711 --------------- --------------- --------------- Total 18.659 21.622 23.462 iso= 21.247 Orientation: X -0.0078250 -0.0816143 -0.9966333 Y 0.0753590 0.9937814 -0.0819724 Z 0.9971258 -0.0757467 -0.0016260 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.523 3.715 -0.306 3.909 37.170 -0.121 -0.308 -0.122 35.267 Paramagnetic contribution to the shielding tensor (ppm): -4.929 -3.949 0.385 -5.000 -13.732 -0.136 0.451 -0.126 -15.105 Total shielding tensor (ppm): 27.594 -0.235 0.079 -1.092 23.439 -0.256 0.143 -0.248 20.161 Diagonalized sT*s matrix: sDSO 35.260 38.193 31.507 iso= 34.987 sPSO -15.118 -14.840 -3.808 iso= -11.255 --------------- --------------- --------------- Total 20.142 23.353 27.700 iso= 23.731 Orientation: X -0.0082391 0.1475699 -0.9890173 Y 0.0746356 0.9863829 0.1465550 Z 0.9971768 -0.0726084 -0.0191408 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.571 5.353 -0.362 5.112 43.413 -1.432 -0.345 -1.424 23.720 Paramagnetic contribution to the shielding tensor (ppm): -1.300 -3.030 0.253 -0.377 -8.544 0.273 0.052 0.251 -4.828 Total shielding tensor (ppm): 26.271 2.322 -0.109 4.735 34.868 -1.159 -0.292 -1.172 18.892 Diagonalized sT*s matrix: sDSO 23.617 26.096 44.991 iso= 31.568 sPSO -4.810 -1.076 -8.786 iso= -4.891 --------------- --------------- --------------- Total 18.807 25.020 36.205 iso= 26.677 Orientation: X -0.0082725 -0.9353678 -0.3535798 Y 0.0742607 0.3520408 -0.9330341 Z 0.9972045 -0.0339756 0.0665488 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 198.046 138.777 1 C 21.652 131.295 2 C 61.942 143.261 3 C 46.327 176.765 4 C 45.069 162.826 5 C -11.676 -126.266 6 O -272.148 -814.812 7 C 66.627 142.144 8 C 30.414 116.803 9 O 220.667 37.220 10 H 24.804 11.968 11 H 24.218 4.825 12 H 23.950 3.861 13 H 21.247 3.322 14 H 23.731 5.953 15 H 26.677 14.292 NMR shielding tensor and spin rotation calculation done in 1.0 sec Maximum memory used throughout the entire PROP-calculation: 88.8 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 ... 83.096 sec (= 1.385 min) Startup calculation ... 2.903 sec (= 0.048 min) 3.5 % SCF iterations ... 43.817 sec (= 0.730 min) 52.7 % Property integrals ... 30.940 sec (= 0.516 min) 37.2 % SCF Response ... 3.609 sec (= 0.060 min) 4.3 % Property calculations ... 1.828 sec (= 0.030 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 23 seconds 821 msec