***************** * 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 13:30:27 2026 * Host name: algochem-pc1 * Process ID: 52149 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.414763 0.484424 -0.136508 C 1.111498 -0.233779 -0.355275 C -0.095024 0.669414 -0.028862 C -1.426009 -0.010568 -0.375049 C -2.655128 0.737251 0.093515 C -2.690669 1.922687 0.724998 C -1.451842 -1.445583 0.117621 C -0.352061 -2.113222 0.516967 C 1.033977 -1.527254 0.484296 C 3.355494 0.702337 -1.070999 H 2.585174 0.851952 0.894290 H 1.045012 -0.519813 -1.429290 H -0.005675 1.634260 -0.568878 H -0.080217 0.907155 1.058360 H -1.509636 -0.054171 -1.491807 H -3.612003 0.228089 -0.128280 H -1.777546 2.484913 0.975938 H -3.648731 2.381545 1.014412 H -2.434919 -1.946317 0.149829 H -0.454827 -3.148334 0.885435 H 1.757587 -2.273365 0.090059 H 1.376698 -1.320482 1.526410 H 4.289302 1.237766 -0.838413 H 3.224783 0.351095 -2.108769 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541 3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271 7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895 10 H 1.0000 0 1.008 4.885271 1.609956 1.689963 11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967 12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024 13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011 14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107 15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136 19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230 20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187 21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497 22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371 23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504052595398 0.00000000 0.00000000 C 2 1 0 1.542075996280 111.56065568 0.00000000 C 3 2 1 1.534191001642 111.80290081 174.62608592 C 4 3 2 1.513115658176 114.56924785 171.97575749 C 5 4 3 1.343611719235 127.09010544 2.26715457 C 4 3 2 1.517451522459 111.14003427 45.60999715 C 7 4 3 1.347121861599 123.43756787 345.70229600 C 8 7 4 1.505166844144 123.53202448 358.20677057 C 1 2 3 1.343776141703 125.65431046 239.30586328 H 1 2 3 1.107547405987 115.28699640 59.40860249 H 2 1 3 1.113437945095 108.34342442 118.67365953 H 3 2 1 1.109291813624 110.08230620 51.77223080 H 3 2 1 1.113010201038 108.75151550 295.11170164 H 4 3 2 1.120733298917 107.86806133 289.10885372 H 5 4 3 1.106367357569 114.39491668 181.91010978 H 6 5 4 1.101300400347 122.38258819 359.69876786 H 6 5 4 1.100996786282 120.94828564 179.46716064 H 7 4 3 1.103726543103 116.97918708 165.19286220 H 8 7 4 1.103533583687 119.19814212 178.55534284 H 9 8 7 1.111627576390 110.23233690 223.44092013 H 9 8 7 1.116339523989 109.54526459 108.61601998 H 10 1 2 1.101261931741 121.70776300 180.00186793 H 10 1 2 1.103368878021 121.30007411 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842247496315 0.00000000 0.00000000 C 2 1 0 2.914101310662 111.56065568 0.00000000 C 3 2 1 2.899200830229 111.80290081 174.62608592 C 4 3 2 2.859374202901 114.56924785 171.97575749 C 5 4 3 2.539058179682 127.09010544 2.26715457 C 4 3 2 2.867567798950 111.14003427 45.60999715 C 7 4 3 2.545691387440 123.43756787 345.70229600 C 8 7 4 2.844353121290 123.53202448 358.20677057 C 1 2 3 2.539368893117 125.65431046 239.30586328 H 1 2 3 2.092961277651 115.28699640 59.40860249 H 2 1 3 2.104092783345 108.34342442 118.67365953 H 3 2 1 2.096257730350 110.08230620 51.77223080 H 3 2 1 2.103284464222 108.75151550 295.11170164 H 4 3 2 2.117879004120 107.86806133 289.10885372 H 5 4 3 2.090731309315 114.39491668 181.91010978 H 6 5 4 2.081156147834 122.38258819 359.69876786 H 6 5 4 2.080582400401 120.94828564 179.46716064 H 7 4 3 2.085740893203 116.97918708 165.19286220 H 8 7 4 2.085376252752 119.19814212 178.55534284 H 9 8 7 2.100671682291 110.23233690 223.44092013 H 9 8 7 2.109575972812 109.54526459 108.61601998 H 10 1 2 2.081083452703 121.70776300 180.00186793 H 10 1 2 2.085065004151 121.30007411 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 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 ... 24 Number of basis functions ... 1182 Number of shells ... 354 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 ... 5178 # of shells in Aux-J ... 1218 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5178 # of shells in Aux-JK ... 1218 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5178 # of shells in Aux-C ... 1218 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 => 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 ... 62835 Shell pairs after pre-screening ... 48925 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 88188 la=0 lb=0: 5046 shell pairs la=1 lb=0: 11929 shell pairs la=1 lb=1: 6794 shell pairs la=2 lb=0: 6004 shell pairs la=2 lb=1: 6781 shell pairs la=2 lb=2: 1732 shell pairs la=3 lb=0: 2888 shell pairs la=3 lb=1: 3140 shell pairs la=3 lb=2: 1584 shell pairs la=3 lb=3: 379 shell pairs la=4 lb=0: 887 shell pairs la=4 lb=1: 996 shell pairs la=4 lb=2: 498 shell pairs la=4 lb=3: 224 shell pairs la=4 lb=4: 43 shell pairs Checking whether 4 symmetric matrices of dimension 1182 fit in memory :Max Core in MB = 4096.00 MB in use = 69.22 MB left = 4026.78 MB needed = 21.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895111310337 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.398e-06 Time for diagonalization ... 0.104 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.064 sec Total time needed ... 0.175 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 ... 109551 Total number of batches ... 1727 Average number of points per batch ... 63 Average number of grid points per atom ... 4565 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 126.0 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 .... 5178 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1182 Nuclear Repulsion ENuc .... 499.8951113103 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 ( 0.2 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 = 73.992218640 EX = -55.178562780 EC = -2.412562302 EX+EC = -57.591125082 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 120.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -389.3982970784172153 0.00e+00 1.11e-03 2.19e-02 1.71e-01 0.700 5.3 2 -389.5246621065547856 -1.26e-01 8.24e-04 1.69e-02 8.50e-02 0.700 5.1 ***Turning on AO-DIIS*** 3 -389.5728637072052720 -4.82e-02 4.63e-04 1.05e-02 2.79e-02 0.700 4.6 4 -389.6004280834242195 -2.76e-02 1.05e-03 3.16e-02 1.45e-02 0.000 4.3 5 -389.6613803767768900 -6.10e-02 1.14e-04 3.54e-03 5.88e-03 0.000 4.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6618725854719401 -4.92e-04 4.96e-05 7.84e-04 1.14e-03 4.4 *** Restarting incremental Fock matrix formation *** 7 -389.6619052714004852 -3.27e-05 6.30e-05 1.10e-03 2.75e-04 4.6 8 -389.6618997699815168 5.50e-06 1.78e-05 4.06e-04 8.88e-04 3.8 9 -389.6619106758680005 -1.09e-05 1.69e-05 2.81e-04 1.59e-04 4.1 10 -389.6619102580369258 4.18e-07 4.42e-06 1.11e-04 1.13e-04 3.9 11 -389.6619114345609773 -1.18e-06 4.38e-06 8.39e-05 4.72e-05 3.5 12 -389.6619114039714873 3.06e-08 1.77e-06 4.41e-05 9.21e-05 3.5 13 -389.6619115548509740 -1.51e-07 2.15e-06 9.24e-05 5.90e-06 3.4 14 -389.6619114339596877 1.21e-07 1.21e-06 4.72e-05 7.25e-06 3.3 15 -389.6619116846166548 -2.51e-07 2.04e-06 7.12e-05 1.47e-06 3.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.66191158979296 Eh -10603.23967 eV Components: Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV Electronic Energy : -889.55702290012971 Eh -24206.07721 eV One Electron Energy: -1514.58425925958136 Eh -41213.93297 eV Two Electron Energy: 625.02723635945165 Eh 17007.85576 eV Virial components: Potential Energy : -777.08769763592454 Eh -21145.63128 eV Kinetic Energy : 387.42578604613163 Eh 10542.39160 eV Virial Ratio : 2.00577175196954 DFT components: N(Alpha) : 37.000002178560 electrons N(Beta) : 37.000002178560 electrons N(Total) : 74.000004357121 electrons E(X) : -57.107643875765 Eh E(C) : -2.410928059334 Eh E(XC) : -59.518571935099 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5066e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.1246e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0449e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1379e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4744e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9199e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.006477 -272.2901 1 2.0000 -10.001535 -272.1556 2 2.0000 -9.996485 -272.0182 3 2.0000 -9.996405 -272.0160 4 2.0000 -9.994456 -271.9630 5 2.0000 -9.992238 -271.9026 6 2.0000 -9.989688 -271.8332 7 2.0000 -9.989070 -271.8164 8 2.0000 -9.986444 -271.7449 9 2.0000 -9.985029 -271.7065 10 2.0000 -0.789052 -21.4712 11 2.0000 -0.738794 -20.1036 12 2.0000 -0.712096 -19.3771 13 2.0000 -0.670954 -18.2576 14 2.0000 -0.663969 -18.0675 15 2.0000 -0.584198 -15.8968 16 2.0000 -0.566898 -15.4261 17 2.0000 -0.514265 -13.9939 18 2.0000 -0.500017 -13.6061 19 2.0000 -0.474764 -12.9190 20 2.0000 -0.447616 -12.1802 21 2.0000 -0.427895 -11.6436 22 2.0000 -0.404276 -11.0009 23 2.0000 -0.402785 -10.9603 24 2.0000 -0.386120 -10.5069 25 2.0000 -0.368347 -10.0232 26 2.0000 -0.366122 -9.9627 27 2.0000 -0.355888 -9.6842 28 2.0000 -0.341839 -9.3019 29 2.0000 -0.322456 -8.7745 30 2.0000 -0.318237 -8.6597 31 2.0000 -0.297392 -8.0925 32 2.0000 -0.292835 -7.9684 33 2.0000 -0.275614 -7.4998 34 2.0000 -0.233426 -6.3519 35 2.0000 -0.229819 -6.2537 36 2.0000 -0.218243 -5.9387 37 0.0000 -0.032384 -0.8812 38 0.0000 -0.025862 -0.7037 39 0.0000 -0.010843 -0.2951 40 0.0000 -0.003128 -0.0851 41 0.0000 0.004252 0.1157 42 0.0000 0.009947 0.2707 43 0.0000 0.012795 0.3482 44 0.0000 0.024579 0.6688 45 0.0000 0.032228 0.8770 46 0.0000 0.035736 0.9724 47 0.0000 0.043828 1.1926 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.164431 1 C : -0.171216 2 C : -0.212234 3 C : -0.078560 4 C : -0.078769 5 C : -0.271505 6 C : -0.155617 7 C : -0.174800 8 C : -0.104337 9 C : -0.235679 10 H : 0.099474 11 H : 0.113604 12 H : 0.165988 13 H : 0.137537 14 H : 0.127995 15 H : 0.107472 16 H : 0.095199 17 H : 0.122730 18 H : 0.109219 19 H : 0.111483 20 H : 0.123299 21 H : 0.120775 22 H : 0.114714 23 H : 0.097658 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.244108 s : 3.244108 pz : 0.969791 p : 2.826994 px : 0.912758 py : 0.944445 dz2 : 0.019105 d : 0.084270 dxz : 0.019214 dyz : 0.016614 dx2y2 : 0.016786 dxy : 0.012550 f0 : 0.001311 f : 0.008479 f+1 : 0.001593 f-1 : 0.000677 f+2 : 0.000983 f-2 : 0.001583 f+3 : 0.001438 f-3 : 0.000894 g0 : 0.000054 g : 0.000581 g+1 : 0.000104 g-1 : 0.000042 g+2 : 0.000083 g-2 : 0.000083 g+3 : 0.000062 g-3 : 0.000071 g+4 : 0.000047 g-4 : 0.000034 1 C s : 3.401939 s : 3.401939 pz : 1.023418 p : 2.635355 px : 0.782899 py : 0.829038 dz2 : 0.040138 d : 0.124329 dxz : 0.017575 dyz : 0.021155 dx2y2 : 0.024843 dxy : 0.020617 f0 : 0.001045 f : 0.009064 f+1 : 0.000817 f-1 : 0.001318 f+2 : 0.000744 f-2 : 0.001531 f+3 : 0.002305 f-3 : 0.001305 g0 : 0.000069 g : 0.000530 g+1 : 0.000034 g-1 : 0.000079 g+2 : 0.000034 g-2 : 0.000044 g+3 : 0.000026 g-3 : 0.000065 g+4 : 0.000090 g-4 : 0.000090 2 C s : 3.310597 s : 3.310597 pz : 1.091447 p : 2.783811 px : 0.709976 py : 0.982388 dz2 : 0.030176 d : 0.109856 dxz : 0.018081 dyz : 0.022663 dx2y2 : 0.033121 dxy : 0.005815 f0 : 0.000993 f : 0.007514 f+1 : 0.000983 f-1 : 0.000494 f+2 : 0.000915 f-2 : 0.001036 f+3 : 0.001974 f-3 : 0.001119 g0 : 0.000080 g : 0.000457 g+1 : 0.000032 g-1 : 0.000060 g+2 : 0.000015 g-2 : 0.000038 g+3 : 0.000013 g-3 : 0.000055 g+4 : 0.000089 g-4 : 0.000075 3 C s : 3.465257 s : 3.465257 pz : 0.941852 p : 2.491583 px : 0.760784 py : 0.788947 dz2 : 0.041486 d : 0.112199 dxz : 0.017652 dyz : 0.018760 dx2y2 : 0.017424 dxy : 0.016877 f0 : 0.001141 f : 0.008983 f+1 : 0.001048 f-1 : 0.001079 f+2 : 0.000951 f-2 : 0.001106 f+3 : 0.002468 f-3 : 0.001190 g0 : 0.000106 g : 0.000538 g+1 : 0.000042 g-1 : 0.000041 g+2 : 0.000030 g-2 : 0.000031 g+3 : 0.000027 g-3 : 0.000072 g+4 : 0.000097 g-4 : 0.000092 4 C s : 3.203030 s : 3.203030 pz : 0.934164 p : 2.790806 px : 0.949748 py : 0.906894 dz2 : 0.018117 d : 0.076098 dxz : 0.008282 dyz : 0.014578 dx2y2 : 0.020271 dxy : 0.014850 f0 : 0.000497 f : 0.008261 f+1 : 0.000838 f-1 : 0.001436 f+2 : 0.001063 f-2 : 0.001272 f+3 : 0.002005 f-3 : 0.001150 g0 : 0.000045 g : 0.000573 g+1 : 0.000018 g-1 : 0.000048 g+2 : 0.000085 g-2 : 0.000031 g+3 : 0.000048 g-3 : 0.000104 g+4 : 0.000087 g-4 : 0.000106 5 C s : 3.253216 s : 3.253216 pz : 0.966712 p : 2.953908 px : 1.041190 py : 0.946005 dz2 : 0.010017 d : 0.058305 dxz : 0.006080 dyz : 0.009606 dx2y2 : 0.012894 dxy : 0.019707 f0 : 0.000509 f : 0.005604 f+1 : 0.000387 f-1 : 0.001229 f+2 : 0.000841 f-2 : 0.000919 f+3 : 0.000958 f-3 : 0.000761 g0 : 0.000033 g : 0.000472 g+1 : 0.000015 g-1 : 0.000044 g+2 : 0.000075 g-2 : 0.000012 g+3 : 0.000041 g-3 : 0.000096 g+4 : 0.000063 g-4 : 0.000091 6 C s : 3.251253 s : 3.251253 pz : 0.963102 p : 2.814878 px : 0.947199 py : 0.904577 dz2 : 0.016008 d : 0.080403 dxz : 0.010875 dyz : 0.012404 dx2y2 : 0.012809 dxy : 0.028306 f0 : 0.000651 f : 0.008507 f+1 : 0.000973 f-1 : 0.001215 f+2 : 0.000925 f-2 : 0.000919 f+3 : 0.002380 f-3 : 0.001443 g0 : 0.000048 g : 0.000575 g+1 : 0.000030 g-1 : 0.000021 g+2 : 0.000043 g-2 : 0.000062 g+3 : 0.000031 g-3 : 0.000094 g+4 : 0.000110 g-4 : 0.000135 7 C s : 3.275730 s : 3.275730 pz : 0.958258 p : 2.810938 px : 0.867081 py : 0.985599 dz2 : 0.007731 d : 0.079247 dxz : 0.022065 dyz : 0.010441 dx2y2 : 0.027337 dxy : 0.011673 f0 : 0.001039 f : 0.008301 f+1 : 0.000910 f-1 : 0.000606 f+2 : 0.000895 f-2 : 0.001137 f+3 : 0.002294 f-3 : 0.001419 g0 : 0.000039 g : 0.000584 g+1 : 0.000047 g-1 : 0.000023 g+2 : 0.000024 g-2 : 0.000061 g+3 : 0.000028 g-3 : 0.000106 g+4 : 0.000135 g-4 : 0.000119 8 C s : 3.245347 s : 3.245347 pz : 0.988688 p : 2.750109 px : 0.888716 py : 0.872705 dz2 : 0.029078 d : 0.101289 dxz : 0.018197 dyz : 0.010167 dx2y2 : 0.008352 dxy : 0.035495 f0 : 0.000880 f : 0.007133 f+1 : 0.000645 f-1 : 0.000999 f+2 : 0.000926 f-2 : 0.001078 f+3 : 0.001523 f-3 : 0.001082 g0 : 0.000038 g : 0.000460 g+1 : 0.000054 g-1 : 0.000064 g+2 : 0.000043 g-2 : 0.000033 g+3 : 0.000038 g-3 : 0.000050 g+4 : 0.000079 g-4 : 0.000060 9 C s : 3.255891 s : 3.255891 pz : 0.965654 p : 2.915688 px : 0.960816 py : 0.989218 dz2 : 0.019732 d : 0.058080 dxz : 0.008857 dyz : 0.009156 dx2y2 : 0.007587 dxy : 0.012748 f0 : 0.000894 f : 0.005552 f+1 : 0.001014 f-1 : 0.000503 f+2 : 0.000808 f-2 : 0.001143 f+3 : 0.000401 f-3 : 0.000789 g0 : 0.000048 g : 0.000469 g+1 : 0.000088 g-1 : 0.000039 g+2 : 0.000072 g-2 : 0.000064 g+3 : 0.000057 g-3 : 0.000065 g+4 : 0.000017 g-4 : 0.000019 10 H s : 0.851948 s : 0.851948 pz : 0.016856 p : 0.043634 px : 0.011066 py : 0.015712 dz2 : 0.001509 d : 0.004865 dxz : 0.001445 dyz : 0.001374 dx2y2 : 0.000201 dxy : 0.000336 f0 : 0.000029 f : 0.000079 f+1 : 0.000007 f-1 : 0.000039 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.826291 s : 0.826291 pz : 0.021072 p : 0.053279 px : 0.016883 py : 0.015324 dz2 : 0.002104 d : 0.006744 dxz : 0.001778 dyz : 0.002116 dx2y2 : 0.000237 dxy : 0.000509 f0 : 0.000050 f : 0.000082 f+1 : 0.000000 f-1 : 0.000028 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000000 12 H s : 0.789063 s : 0.789063 pz : 0.011559 p : 0.039472 px : 0.014980 py : 0.012933 dz2 : 0.001226 d : 0.005394 dxz : 0.000281 dyz : 0.001116 dx2y2 : 0.001108 dxy : 0.001664 f0 : 0.000017 f : 0.000083 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000039 f-2 : -0.000000 f+3 : 0.000003 f-3 : 0.000022 13 H s : 0.814462 s : 0.814462 pz : 0.012187 p : 0.042619 px : 0.015549 py : 0.014882 dz2 : 0.001331 d : 0.005300 dxz : 0.001613 dyz : 0.001796 dx2y2 : 0.000150 dxy : 0.000410 f0 : 0.000058 f : 0.000081 f+1 : -0.000001 f-1 : 0.000021 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000000 14 H s : 0.814511 s : 0.814511 pz : 0.016538 p : 0.050905 px : 0.016544 py : 0.017823 dz2 : 0.001811 d : 0.006506 dxz : 0.002106 dyz : 0.002176 dx2y2 : 0.000187 dxy : 0.000226 f0 : 0.000073 f : 0.000083 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.844681 s : 0.844681 pz : 0.015489 p : 0.042785 px : 0.015304 py : 0.011992 dz2 : 0.000684 d : 0.004981 dxz : 0.000970 dyz : 0.000447 dx2y2 : 0.001680 dxy : 0.001200 f0 : 0.000007 f : 0.000081 f+1 : 0.000016 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000007 f+3 : -0.000003 f-3 : 0.000046 16 H s : 0.853232 s : 0.853232 pz : 0.016798 p : 0.046800 px : 0.017491 py : 0.012512 dz2 : 0.000565 d : 0.004681 dxz : 0.000926 dyz : 0.000512 dx2y2 : 0.001323 dxy : 0.001354 f0 : 0.000009 f : 0.000088 f+1 : 0.000013 f-1 : 0.000006 f+2 : 0.000003 f-2 : 0.000013 f+3 : -0.000002 f-3 : 0.000046 17 H s : 0.830496 s : 0.830496 pz : 0.016728 p : 0.042296 px : 0.012413 py : 0.013156 dz2 : 0.000626 d : 0.004393 dxz : 0.000954 dyz : 0.000416 dx2y2 : 0.001271 dxy : 0.001126 f0 : 0.000011 f : 0.000085 f+1 : 0.000011 f-1 : 0.000003 f+2 : 0.000008 f-2 : 0.000011 f+3 : -0.000000 f-3 : 0.000041 18 H s : 0.842898 s : 0.842898 pz : 0.016679 p : 0.042976 px : 0.013901 py : 0.012396 dz2 : 0.000561 d : 0.004827 dxz : 0.001106 dyz : 0.000269 dx2y2 : 0.001312 dxy : 0.001579 f0 : 0.000000 f : 0.000081 f+1 : 0.000026 f-1 : 0.000007 f+2 : 0.000000 f-2 : -0.000001 f+3 : -0.000005 f-3 : 0.000053 19 H s : 0.840660 s : 0.840660 pz : 0.016793 p : 0.042923 px : 0.009912 py : 0.016218 dz2 : 0.000743 d : 0.004854 dxz : 0.000198 dyz : 0.001281 dx2y2 : 0.001179 dxy : 0.001453 f0 : 0.000015 f : 0.000080 f+1 : -0.000000 f-1 : 0.000007 f+2 : 0.000026 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000033 20 H s : 0.829134 s : 0.829134 pz : 0.012865 p : 0.041777 px : 0.013806 py : 0.015106 dz2 : 0.000968 d : 0.005704 dxz : 0.000719 dyz : 0.000922 dx2y2 : 0.001860 dxy : 0.001237 f0 : 0.000015 f : 0.000086 f+1 : 0.000002 f-1 : 0.000004 f+2 : -0.000001 f-2 : 0.000028 f+3 : 0.000020 f-3 : 0.000017 21 H s : 0.830948 s : 0.830948 pz : 0.011928 p : 0.042635 px : 0.017442 py : 0.013265 dz2 : 0.001544 d : 0.005558 dxz : 0.001644 dyz : 0.001649 dx2y2 : 0.000360 dxy : 0.000360 f0 : 0.000031 f : 0.000085 f+1 : 0.000033 f-1 : 0.000013 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.837460 s : 0.837460 pz : 0.011129 p : 0.043354 px : 0.015072 py : 0.017154 dz2 : 0.000430 d : 0.004386 dxz : 0.001054 dyz : 0.000388 dx2y2 : 0.001254 dxy : 0.001260 f0 : 0.000007 f : 0.000085 f+1 : 0.000013 f-1 : 0.000004 f+2 : 0.000003 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000048 23 H s : 0.853192 s : 0.853192 pz : 0.015573 p : 0.044618 px : 0.012477 py : 0.016569 dz2 : 0.001545 d : 0.004446 dxz : 0.001283 dyz : 0.001296 dx2y2 : 0.000127 dxy : 0.000196 f0 : 0.000038 f : 0.000085 f+1 : 0.000005 f-1 : 0.000040 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.072304 1 C : -0.051689 2 C : 0.120497 3 C : -0.068957 4 C : 0.078727 5 C : 0.224737 6 C : 0.099502 7 C : 0.095750 8 C : 0.102944 9 C : 0.228539 10 H : -0.068319 11 H : -0.033854 12 H : -0.038061 13 H : -0.036155 14 H : -0.033163 15 H : -0.070481 16 H : -0.098306 17 H : -0.096923 18 H : -0.071851 19 H : -0.075476 20 H : -0.043056 21 H : -0.042879 22 H : -0.098389 23 H : -0.095441 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.560352 s : 2.560352 pz : 0.991455 p : 2.748892 px : 0.946069 py : 0.811367 dz2 : 0.155706 d : 0.562340 dxz : 0.127977 dyz : 0.074918 dx2y2 : 0.101249 dxy : 0.102490 f0 : 0.009281 f : 0.053241 f+1 : 0.011345 f-1 : 0.004449 f+2 : 0.006853 f-2 : 0.008845 f+3 : 0.006755 f-3 : 0.005714 g0 : 0.000212 g : 0.002871 g+1 : 0.000450 g-1 : 0.000289 g+2 : 0.000326 g-2 : 0.000289 g+3 : 0.000200 g-3 : 0.000415 g+4 : 0.000427 g-4 : 0.000263 1 C s : 2.494967 s : 2.494967 pz : 0.934442 p : 2.753438 px : 0.915913 py : 0.903084 dz2 : 0.169320 d : 0.726895 dxz : 0.095106 dyz : 0.126041 dx2y2 : 0.158114 dxy : 0.178314 f0 : 0.010143 f : 0.074091 f+1 : 0.007378 f-1 : 0.010328 f+2 : 0.008138 f-2 : 0.011704 f+3 : 0.015647 f-3 : 0.010753 g0 : 0.000241 g : 0.002298 g+1 : 0.000160 g-1 : 0.000285 g+2 : 0.000227 g-2 : 0.000203 g+3 : 0.000212 g-3 : 0.000262 g+4 : 0.000340 g-4 : 0.000369 2 C s : 2.482999 s : 2.482999 pz : 0.941209 p : 2.751544 px : 0.886317 py : 0.924018 dz2 : 0.130814 d : 0.583229 dxz : 0.082898 dyz : 0.095854 dx2y2 : 0.149027 dxy : 0.124637 f0 : 0.009549 f : 0.059932 f+1 : 0.007611 f-1 : 0.004289 f+2 : 0.008724 f-2 : 0.008116 f+3 : 0.012272 f-3 : 0.009370 g0 : 0.000228 g : 0.001799 g+1 : 0.000099 g-1 : 0.000174 g+2 : 0.000114 g-2 : 0.000204 g+3 : 0.000103 g-3 : 0.000281 g+4 : 0.000348 g-4 : 0.000247 3 C s : 2.497088 s : 2.497088 pz : 0.934849 p : 2.766915 px : 0.915089 py : 0.916977 dz2 : 0.171218 d : 0.728357 dxz : 0.099902 dyz : 0.101726 dx2y2 : 0.180035 dxy : 0.175476 f0 : 0.011131 f : 0.074201 f+1 : 0.007752 f-1 : 0.007542 f+2 : 0.009265 f-2 : 0.009941 f+3 : 0.017824 f-3 : 0.010745 g0 : 0.000436 g : 0.002396 g+1 : 0.000109 g-1 : 0.000083 g+2 : 0.000263 g-2 : 0.000245 g+3 : 0.000242 g-3 : 0.000247 g+4 : 0.000403 g-4 : 0.000369 4 C s : 2.561532 s : 2.561532 pz : 0.823861 p : 2.745368 px : 0.942119 py : 0.979388 dz2 : 0.080657 d : 0.559374 dxz : 0.076093 dyz : 0.086217 dx2y2 : 0.134109 dxy : 0.182298 f0 : 0.003786 f : 0.052125 f+1 : 0.004951 f-1 : 0.004805 f+2 : 0.007126 f-2 : 0.008614 f+3 : 0.013521 f-3 : 0.009321 g0 : 0.000461 g : 0.002874 g+1 : 0.000240 g-1 : 0.000195 g+2 : 0.000245 g-2 : 0.000210 g+3 : 0.000418 g-3 : 0.000458 g+4 : 0.000221 g-4 : 0.000427 5 C s : 2.568659 s : 2.568659 pz : 0.845242 p : 2.798651 px : 0.980000 py : 0.973409 dz2 : 0.036795 d : 0.367782 dxz : 0.043311 dyz : 0.057924 dx2y2 : 0.078576 dxy : 0.151176 f0 : 0.003350 f : 0.037788 f+1 : 0.001569 f-1 : 0.004289 f+2 : 0.006267 f-2 : 0.006223 f+3 : 0.007558 f-3 : 0.008532 g0 : 0.000373 g : 0.002383 g+1 : 0.000269 g-1 : 0.000196 g+2 : 0.000199 g-2 : 0.000064 g+3 : 0.000359 g-3 : 0.000453 g+4 : 0.000086 g-4 : 0.000384 6 C s : 2.552557 s : 2.552557 pz : 0.807060 p : 2.747582 px : 1.011499 py : 0.929023 dz2 : 0.071497 d : 0.544150 dxz : 0.049217 dyz : 0.087247 dx2y2 : 0.163929 dxy : 0.172260 f0 : 0.002786 f : 0.053312 f+1 : 0.005200 f-1 : 0.005654 f+2 : 0.006514 f-2 : 0.006667 f+3 : 0.015986 f-3 : 0.010505 g0 : 0.000403 g : 0.002896 g+1 : 0.000239 g-1 : 0.000163 g+2 : 0.000292 g-2 : 0.000357 g+3 : 0.000284 g-3 : 0.000287 g+4 : 0.000301 g-4 : 0.000571 7 C s : 2.555747 s : 2.555747 pz : 0.811835 p : 2.748000 px : 0.978172 py : 0.957993 dz2 : 0.044853 d : 0.544478 dxz : 0.115276 dyz : 0.046218 dx2y2 : 0.198561 dxy : 0.139570 f0 : 0.004722 f : 0.053122 f+1 : 0.005314 f-1 : 0.001727 f+2 : 0.005625 f-2 : 0.008916 f+3 : 0.016405 f-3 : 0.010412 g0 : 0.000306 g : 0.002903 g+1 : 0.000377 g-1 : 0.000244 g+2 : 0.000137 g-2 : 0.000290 g+3 : 0.000234 g-3 : 0.000404 g+4 : 0.000571 g-4 : 0.000339 8 C s : 2.492042 s : 2.492042 pz : 0.927310 p : 2.761176 px : 0.923736 py : 0.910130 dz2 : 0.129837 d : 0.581462 dxz : 0.097121 dyz : 0.088029 dx2y2 : 0.104642 dxy : 0.161834 f0 : 0.008868 f : 0.060531 f+1 : 0.006882 f-1 : 0.007441 f+2 : 0.007377 f-2 : 0.009141 f+3 : 0.012229 f-3 : 0.008594 g0 : 0.000079 g : 0.001845 g+1 : 0.000327 g-1 : 0.000205 g+2 : 0.000179 g-2 : 0.000081 g+3 : 0.000216 g-3 : 0.000219 g+4 : 0.000373 g-4 : 0.000165 9 C s : 2.572935 s : 2.572935 pz : 0.986454 p : 2.793012 px : 0.967338 py : 0.839219 dz2 : 0.141132 d : 0.365600 dxz : 0.079565 dyz : 0.044098 dx2y2 : 0.042026 dxy : 0.058778 f0 : 0.007104 f : 0.037546 f+1 : 0.009020 f-1 : 0.003171 f+2 : 0.006288 f-2 : 0.006012 f+3 : 0.001101 f-3 : 0.004849 g0 : 0.000201 g : 0.002369 g+1 : 0.000393 g-1 : 0.000291 g+2 : 0.000282 g-2 : 0.000205 g+3 : 0.000158 g-3 : 0.000373 g+4 : 0.000218 g-4 : 0.000248 10 H s : 0.770406 s : 0.770406 pz : 0.114569 p : 0.233081 px : 0.053293 py : 0.065219 dz2 : 0.021371 d : 0.063171 dxz : 0.018564 dyz : 0.017984 dx2y2 : 0.002105 dxy : 0.003147 f0 : 0.000516 f : 0.001661 f+1 : 0.000407 f-1 : 0.000418 f+2 : 0.000128 f-2 : 0.000174 f+3 : 0.000009 f-3 : 0.000009 11 H s : 0.734712 s : 0.734712 pz : 0.116334 p : 0.229518 px : 0.053696 py : 0.059488 dz2 : 0.022247 d : 0.067868 dxz : 0.020095 dyz : 0.021560 dx2y2 : 0.001152 dxy : 0.002815 f0 : 0.000566 f : 0.001755 f+1 : 0.000448 f-1 : 0.000524 f+2 : 0.000063 f-2 : 0.000144 f+3 : 0.000006 f-3 : 0.000003 12 H s : 0.741876 s : 0.741876 pz : 0.074097 p : 0.228797 px : 0.054158 py : 0.100542 dz2 : 0.014569 d : 0.065683 dxz : 0.004120 dyz : 0.016290 dx2y2 : 0.013288 dxy : 0.017416 f0 : 0.000137 f : 0.001705 f+1 : 0.000006 f-1 : 0.000490 f+2 : 0.000278 f-2 : 0.000216 f+3 : 0.000354 f-3 : 0.000224 13 H s : 0.735368 s : 0.735368 pz : 0.117820 p : 0.232886 px : 0.054423 py : 0.060643 dz2 : 0.020863 d : 0.066203 dxz : 0.020182 dyz : 0.022538 dx2y2 : 0.000587 dxy : 0.002034 f0 : 0.000505 f : 0.001698 f+1 : 0.000472 f-1 : 0.000572 f+2 : 0.000036 f-2 : 0.000107 f+3 : 0.000004 f-3 : 0.000002 14 H s : 0.726433 s : 0.726433 pz : 0.120528 p : 0.237398 px : 0.055712 py : 0.061158 dz2 : 0.021624 d : 0.067626 dxz : 0.021975 dyz : 0.022696 dx2y2 : 0.000533 dxy : 0.000799 f0 : 0.000534 f : 0.001707 f+1 : 0.000555 f-1 : 0.000574 f+2 : 0.000015 f-2 : 0.000026 f+3 : 0.000000 f-3 : 0.000002 15 H s : 0.771948 s : 0.771948 pz : 0.061573 p : 0.233525 px : 0.103815 py : 0.068137 dz2 : 0.006936 d : 0.063338 dxz : 0.013991 dyz : 0.005343 dx2y2 : 0.019916 dxy : 0.017152 f0 : 0.000152 f : 0.001670 f+1 : 0.000230 f-1 : 0.000083 f+2 : 0.000121 f-2 : 0.000246 f+3 : 0.000516 f-3 : 0.000322 16 H s : 0.782866 s : 0.782866 pz : 0.068652 p : 0.251480 px : 0.109025 py : 0.073802 dz2 : 0.006886 d : 0.062329 dxz : 0.013417 dyz : 0.006461 dx2y2 : 0.018859 dxy : 0.016706 f0 : 0.000144 f : 0.001632 f+1 : 0.000217 f-1 : 0.000105 f+2 : 0.000101 f-2 : 0.000281 f+3 : 0.000485 f-3 : 0.000298 17 H s : 0.790904 s : 0.790904 pz : 0.068950 p : 0.242506 px : 0.107171 py : 0.066384 dz2 : 0.007295 d : 0.061877 dxz : 0.014801 dyz : 0.005053 dx2y2 : 0.017621 dxy : 0.017106 f0 : 0.000133 f : 0.001637 f+1 : 0.000262 f-1 : 0.000082 f+2 : 0.000158 f-2 : 0.000240 f+3 : 0.000458 f-3 : 0.000305 18 H s : 0.771396 s : 0.771396 pz : 0.063847 p : 0.235264 px : 0.105667 py : 0.065749 dz2 : 0.005526 d : 0.063496 dxz : 0.015791 dyz : 0.003749 dx2y2 : 0.019563 dxy : 0.018868 f0 : 0.000204 f : 0.001695 f+1 : 0.000164 f-1 : 0.000069 f+2 : 0.000142 f-2 : 0.000208 f+3 : 0.000545 f-3 : 0.000362 19 H s : 0.776285 s : 0.776285 pz : 0.070464 p : 0.234352 px : 0.051786 py : 0.112102 dz2 : 0.008409 d : 0.063153 dxz : 0.002374 dyz : 0.017818 dx2y2 : 0.015299 dxy : 0.019252 f0 : 0.000116 f : 0.001687 f+1 : 0.000010 f-1 : 0.000366 f+2 : 0.000306 f-2 : 0.000149 f+3 : 0.000438 f-3 : 0.000301 20 H s : 0.744317 s : 0.744317 pz : 0.068651 p : 0.231419 px : 0.082597 py : 0.080170 dz2 : 0.010783 d : 0.065628 dxz : 0.009170 dyz : 0.011581 dx2y2 : 0.019521 dxy : 0.014574 f0 : 0.000111 f : 0.001692 f+1 : 0.000196 f-1 : 0.000254 f+2 : 0.000141 f-2 : 0.000283 f+3 : 0.000379 f-3 : 0.000328 21 H s : 0.740591 s : 0.740591 pz : 0.109762 p : 0.235211 px : 0.066401 py : 0.059048 dz2 : 0.020758 d : 0.065410 dxz : 0.018877 dyz : 0.019510 dx2y2 : 0.003155 dxy : 0.003110 f0 : 0.000488 f : 0.001667 f+1 : 0.000412 f-1 : 0.000430 f+2 : 0.000161 f-2 : 0.000154 f+3 : 0.000005 f-3 : 0.000016 22 H s : 0.793440 s : 0.793440 pz : 0.060287 p : 0.241744 px : 0.101402 py : 0.080055 dz2 : 0.007137 d : 0.061576 dxz : 0.014922 dyz : 0.005620 dx2y2 : 0.017745 dxy : 0.016152 f0 : 0.000167 f : 0.001628 f+1 : 0.000233 f-1 : 0.000092 f+2 : 0.000106 f-2 : 0.000255 f+3 : 0.000472 f-3 : 0.000302 23 H s : 0.789485 s : 0.789485 pz : 0.112328 p : 0.242457 px : 0.059064 py : 0.071065 dz2 : 0.021324 d : 0.061881 dxz : 0.018240 dyz : 0.017748 dx2y2 : 0.001926 dxy : 0.002643 f0 : 0.000530 f : 0.001619 f+1 : 0.000398 f-1 : 0.000424 f+2 : 0.000110 f-2 : 0.000144 f+3 : 0.000007 f-3 : 0.000006 ***************************** * 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 6.1644 6.0000 -0.1644 3.7686 3.7686 -0.0000 1 C 6.1712 6.0000 -0.1712 3.6060 3.6060 0.0000 2 C 6.2122 6.0000 -0.2122 3.5261 3.5261 -0.0000 3 C 6.0786 6.0000 -0.0786 3.5004 3.5004 0.0000 4 C 6.0788 6.0000 -0.0788 3.7551 3.7551 -0.0000 5 C 6.2715 6.0000 -0.2715 3.9102 3.9102 -0.0000 6 C 6.1556 6.0000 -0.1556 3.8153 3.8153 0.0000 7 C 6.1748 6.0000 -0.1748 3.8159 3.8159 0.0000 8 C 6.1043 6.0000 -0.1043 3.6811 3.6811 0.0000 9 C 6.2357 6.0000 -0.2357 3.8555 3.8555 -0.0000 10 H 0.9005 1.0000 0.0995 1.0242 1.0242 -0.0000 11 H 0.8864 1.0000 0.1136 1.0537 1.0537 -0.0000 12 H 0.8340 1.0000 0.1660 0.9903 0.9903 0.0000 13 H 0.8625 1.0000 0.1375 1.0168 1.0168 -0.0000 14 H 0.8720 1.0000 0.1280 1.0147 1.0147 0.0000 15 H 0.8925 1.0000 0.1075 1.0115 1.0115 0.0000 16 H 0.9048 1.0000 0.0952 1.0327 1.0327 -0.0000 17 H 0.8773 1.0000 0.1227 1.0192 1.0192 -0.0000 18 H 0.8908 1.0000 0.1092 1.0251 1.0251 0.0000 19 H 0.8885 1.0000 0.1115 1.0145 1.0145 0.0000 20 H 0.8767 1.0000 0.1233 1.0050 1.0050 -0.0000 21 H 0.8792 1.0000 0.1208 1.0126 1.0126 0.0000 22 H 0.8853 1.0000 0.1147 1.0230 1.0230 -0.0000 23 H 0.9023 1.0000 0.0977 1.0432 1.0432 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0092 B( 0-C , 9-C ) : 1.7941 B( 0-C , 10-H ) : 1.0105 B( 1-C , 2-C ) : 0.7770 B( 1-C , 8-C ) : 0.7885 B( 1-C , 11-H ) : 0.9897 B( 2-C , 3-C ) : 0.7173 B( 2-C , 12-H ) : 0.9862 B( 2-C , 13-H ) : 0.9728 B( 3-C , 4-C ) : 0.9168 B( 3-C , 6-C ) : 0.9342 B( 3-C , 14-H ) : 0.9585 B( 4-C , 5-C ) : 1.8326 B( 4-C , 15-H ) : 0.9986 B( 5-C , 16-H ) : 1.0083 B( 5-C , 17-H ) : 0.9963 B( 6-C , 7-C ) : 1.7919 B( 6-C , 18-H ) : 1.0090 B( 7-C , 8-C ) : 0.9723 B( 7-C , 19-H ) : 1.0083 B( 8-C , 20-H ) : 0.9809 B( 8-C , 21-H ) : 0.9530 B( 9-C , 22-H ) : 1.0035 B( 9-C , 23-H ) : 1.0151 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 5 sec Total time .... 65.740 sec Sum of individual times .... 62.762 sec ( 95.5%) SCF preparation .... 0.658 sec ( 1.0%) Fock matrix formation .... 56.796 sec ( 86.4%) Startup .... 0.187 sec ( 0.3% of F) Split-RI-J .... 37.208 sec ( 65.5% of F) XC integration .... 21.596 sec ( 38.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.639 sec ( 7.6% of XC) Density eval. .... 8.305 sec ( 38.5% of XC) XC-Functional eval. .... 0.121 sec ( 0.6% of XC) XC-Potential eval. .... 10.395 sec ( 48.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.585 sec ( 0.9%) Total Energy calculation .... 0.238 sec ( 0.4%) Population analysis .... 0.195 sec ( 0.3%) Orbital Transformation .... 0.528 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.135 sec ( 3.2%) SOSCF solution .... 1.627 sec ( 2.5%) Finished LeanSCF after 65.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 149.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ( 24 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.1170, -0.1261, -0.0045) 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 ( 0.3 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 19.3 sec) DFT XC-terms ... done ( 29.0 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 37 NV=1145 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.3 sec) Recalculating density on grid ... done ( 0.9 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 6.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 56.7 sec) Property integrals calculated in 56.8 sec Maximum memory used throughout the entire PROPINT-calculation: 319.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.661911589793 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... -0.116959 -0.126144 -0.004538 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 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 ... 1182 Dimension of the CPSCF-problem ... 42365 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 = 1.6242e-01 ( 1.8 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.1253e-03 ( 1.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.4594e-05 ( 1.7 sec 3/ 3 done) CP-SCF equations solved in 5.2 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 184.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... -0.116959 -0.126144 -0.004538 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 ( 24 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 : -389.6619115897929646 Eh Basis : AO X Y Z Electronic contribution: -1.493661962 -1.733756964 -0.112088386 Nuclear contribution : 1.521244359 1.640710343 0.059028200 ----------------------------------------- Total Dipole Moment : 0.027582398 -0.093046621 -0.053060186 ----------------------------------------- Magnitude (a.u.) : 0.110606716 Magnitude (Debye) : 0.281139931 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.069963 0.028908 0.022117 Rotational constants in MHz : 2097.425050 866.646568 663.061549 Dipole components along the rotational axes: x,y,z [a.u.] : -0.044765 0.082319 0.058767 x,y,z [Debye]: -0.113784 0.209238 0.149373 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.2 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.087 11.616 -5.536 11.967 247.721 2.058 -6.181 -2.139 264.814 Paramagnetic contribution to the shielding tensor (ppm): -234.826 -73.379 -33.960 -71.820 -159.442 -70.692 -21.887 -62.064 -306.867 Total shielding tensor (ppm): 34.261 -61.763 -39.496 -59.853 88.279 -68.635 -28.068 -64.203 -42.053 Diagonalized sT*s matrix: sDSO 276.687 262.330 242.605 iso= 260.541 sPSO -239.998 -355.602 -105.535 iso= -233.712 --------------- --------------- --------------- Total 36.689 -93.273 137.071 iso= 26.829 Orientation: X -0.8383306 0.3264602 0.4366069 Y -0.2984091 0.3954481 -0.8686615 Z 0.4562388 0.8585130 0.2340976 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.176 1.668 -3.726 4.628 253.711 -8.472 5.850 -6.821 228.495 Paramagnetic contribution to the shielding tensor (ppm): -118.399 4.824 6.462 4.422 -126.148 13.207 3.439 14.366 -98.014 Total shielding tensor (ppm): 139.777 6.492 2.736 9.050 127.563 4.735 9.289 7.544 130.481 Diagonalized sT*s matrix: sDSO 253.457 234.915 252.009 iso= 246.794 sPSO -131.272 -106.761 -104.528 iso= -114.187 --------------- --------------- --------------- Total 122.186 128.154 147.481 iso= 132.607 Orientation: X 0.2168526 0.5712496 0.7916115 Y -0.8518900 -0.2852589 0.4392162 Z 0.4767163 -0.7696111 0.4247827 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.072 -4.645 -2.686 -3.016 252.635 -0.343 -2.214 -4.630 240.081 Paramagnetic contribution to the shielding tensor (ppm): -108.391 2.256 1.881 -3.950 -119.029 4.663 -2.444 2.534 -96.079 Total shielding tensor (ppm): 151.681 -2.389 -0.805 -6.966 133.606 4.320 -4.658 -2.096 144.002 Diagonalized sT*s matrix: sDSO 251.494 240.664 260.630 iso= 250.929 sPSO -119.040 -97.524 -106.935 iso= -107.833 --------------- --------------- --------------- Total 132.454 143.140 153.695 iso= 143.096 Orientation: X 0.2226193 -0.2862586 -0.9319317 Y 0.9745256 0.0386590 0.2209194 Z -0.0272125 -0.9573722 0.2875726 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.282 -2.987 -2.028 -3.312 245.112 -3.345 -0.727 -3.389 228.210 Paramagnetic contribution to the shielding tensor (ppm): -115.381 0.136 -4.885 1.836 -118.695 5.269 -7.598 1.880 -85.975 Total shielding tensor (ppm): 131.901 -2.852 -6.914 -1.476 126.416 1.924 -8.325 -1.508 142.235 Diagonalized sT*s matrix: sDSO 240.582 246.479 233.543 iso= 240.201 sPSO -115.442 -117.412 -87.197 iso= -106.684 --------------- --------------- --------------- Total 125.140 129.066 146.346 iso= 133.518 Orientation: X 0.5134223 -0.7149799 -0.4745538 Y 0.8282175 0.5576077 0.0559411 Z 0.2246181 -0.4217552 0.8784471 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.730 -7.012 -3.476 -4.363 259.534 16.713 0.801 12.899 239.075 Paramagnetic contribution to the shielding tensor (ppm): -341.572 -18.108 1.187 -19.629 -202.296 -65.189 -1.056 -51.438 -126.437 Total shielding tensor (ppm): -80.842 -25.120 -2.288 -23.992 57.238 -48.476 -0.254 -38.539 112.638 Diagonalized sT*s matrix: sDSO 269.308 258.353 231.678 iso= 253.113 sPSO -231.854 -343.568 -94.884 iso= -223.435 --------------- --------------- --------------- Total 37.454 -85.214 136.794 iso= 29.678 Orientation: X -0.2084389 0.9752829 0.0733251 Y 0.8601375 0.2184819 -0.4609003 Z 0.4655284 0.0329998 0.8844175 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.946 -2.912 -2.332 -1.362 263.292 15.215 -2.249 15.295 238.342 Paramagnetic contribution to the shielding tensor (ppm): -297.866 -4.682 8.227 0.799 -170.277 -52.749 12.432 -52.390 -96.672 Total shielding tensor (ppm): -40.920 -7.595 5.895 -0.564 93.015 -37.534 10.183 -37.095 141.670 Diagonalized sT*s matrix: sDSO 257.947 269.446 231.186 iso= 252.860 sPSO -297.409 -198.506 -68.900 iso= -188.272 --------------- --------------- --------------- Total -39.461 70.941 162.286 iso= 64.588 Orientation: X 0.9905032 0.1295513 0.0460425 Y -0.0923165 0.8748298 -0.4755528 Z -0.1018878 0.4667860 0.8784815 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.383 -3.913 6.149 -2.361 264.361 -16.476 9.886 -10.288 233.218 Paramagnetic contribution to the shielding tensor (ppm): -261.005 -55.878 -7.581 -62.151 -262.990 59.103 -9.278 50.190 -109.474 Total shielding tensor (ppm): 1.378 -59.791 -1.432 -64.512 1.371 42.627 0.608 39.902 123.745 Diagonalized sT*s matrix: sDSO 272.657 260.227 227.078 iso= 253.321 sPSO -223.669 -322.028 -87.771 iso= -211.156 --------------- --------------- --------------- Total 48.988 -61.802 139.307 iso= 42.164 Orientation: X -0.5972066 0.7847290 -0.1659660 Y 0.7152716 0.6146718 0.3325132 Z -0.3629473 -0.0798683 0.9283805 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.251 1.642 4.517 -0.343 259.122 -13.350 4.045 -13.897 231.156 Paramagnetic contribution to the shielding tensor (ppm): -234.880 -51.015 -0.906 -44.168 -279.500 69.110 -4.750 71.332 -104.737 Total shielding tensor (ppm): 34.371 -49.372 3.610 -44.511 -20.379 55.760 -0.705 57.435 126.419 Diagonalized sT*s matrix: sDSO 269.739 264.490 225.299 iso= 253.176 sPSO -228.735 -312.624 -77.759 iso= -206.373 --------------- --------------- --------------- Total 41.004 -48.134 147.540 iso= 46.803 Orientation: X 0.9847532 0.1067241 -0.1373720 Y -0.0509833 0.9320769 0.3586548 Z 0.1663184 -0.3461828 0.9233069 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.691 3.901 -1.046 -0.484 250.585 -9.626 -2.825 -6.383 238.839 Paramagnetic contribution to the shielding tensor (ppm): -111.955 7.259 -7.157 13.334 -104.369 7.970 -3.024 1.743 -97.021 Total shielding tensor (ppm): 136.736 11.161 -8.203 12.850 146.216 -1.656 -5.850 -4.639 141.818 Diagonalized sT*s matrix: sDSO 248.240 234.867 255.008 iso= 246.038 sPSO -120.932 -94.675 -97.738 iso= -104.448 --------------- --------------- --------------- Total 127.307 140.192 157.270 iso= 141.590 Orientation: X 0.8274977 -0.0183120 -0.5611704 Y -0.4800985 0.4951506 -0.7241073 Z 0.2911238 0.8686141 0.4009444 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.550 10.949 -10.885 12.322 235.228 1.373 -11.870 3.985 261.017 Paramagnetic contribution to the shielding tensor (ppm): -207.375 -69.805 -29.568 -71.403 -131.168 -53.941 -29.912 -57.878 -231.525 Total shielding tensor (ppm): 54.175 -58.856 -40.454 -59.081 104.060 -52.568 -41.782 -53.893 29.492 Diagonalized sT*s matrix: sDSO 254.623 273.749 229.423 iso= 252.598 sPSO -297.483 -191.601 -80.984 iso= -190.023 --------------- --------------- --------------- Total -42.861 82.149 148.439 iso= 62.575 Orientation: X 0.5563598 0.7060190 -0.4381791 Y 0.4662465 0.1712480 0.8679218 Z 0.6878066 -0.6871763 -0.2339034 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.515 2.907 2.908 4.078 27.053 4.919 -0.522 2.072 42.560 Paramagnetic contribution to the shielding tensor (ppm): -3.337 -1.856 -4.254 -2.941 -2.094 -6.092 0.378 -2.593 -19.734 Total shielding tensor (ppm): 28.178 1.052 -1.346 1.137 24.960 -1.174 -0.143 -0.521 22.826 Diagonalized sT*s matrix: sDSO 43.416 25.033 32.679 iso= 33.709 sPSO -20.908 -0.252 -4.005 iso= -8.388 --------------- --------------- --------------- Total 22.508 24.781 28.674 iso= 25.321 Orientation: X 0.0784479 -0.3496989 -0.9335720 Y 0.3054997 0.8998364 -0.3113911 Z 0.9489551 -0.2607780 0.1774232 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.747 -0.098 -1.419 0.552 36.039 -0.521 4.302 2.039 38.070 Paramagnetic contribution to the shielding tensor (ppm): -3.333 0.279 0.103 -1.186 -9.666 1.874 -7.123 -1.640 -6.480 Total shielding tensor (ppm): 28.415 0.181 -1.316 -0.634 26.373 1.353 -2.821 0.399 31.590 Diagonalized sT*s matrix: sDSO 35.809 34.260 35.788 iso= 35.286 sPSO -9.587 -6.836 -3.056 iso= -6.493 --------------- --------------- --------------- Total 26.222 27.424 32.732 iso= 28.793 Orientation: X -0.0873797 -0.8908504 -0.4458142 Y 0.9787892 -0.1600229 0.1279236 Z -0.1853012 -0.4251802 0.8859375 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.719 -1.136 -2.004 0.095 43.836 -9.636 0.039 -11.112 32.598 Paramagnetic contribution to the shielding tensor (ppm): 0.779 0.789 1.327 -0.521 -11.624 7.110 -1.417 7.894 -6.389 Total shielding tensor (ppm): 29.498 -0.347 -0.677 -0.426 32.212 -2.526 -1.378 -3.218 26.209 Diagonalized sT*s matrix: sDSO 26.642 29.102 49.409 iso= 35.051 sPSO -1.841 0.652 -16.044 iso= -5.744 --------------- --------------- --------------- Total 24.800 29.754 33.365 iso= 29.307 Orientation: X 0.2213705 0.9751515 0.0086397 Y 0.3569296 -0.0892655 0.9298564 Z 0.9075221 -0.2027590 -0.3678212 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.855 -1.970 -1.027 -0.508 31.763 1.129 -4.600 -1.830 44.200 Paramagnetic contribution to the shielding tensor (ppm): -0.138 0.686 0.575 -1.456 -3.320 2.035 5.249 5.391 -13.099 Total shielding tensor (ppm): 29.717 -1.285 -0.452 -1.965 28.443 3.163 0.649 3.560 31.101 Diagonalized sT*s matrix: sDSO 35.313 30.269 40.236 iso= 35.272 sPSO -9.649 -0.251 -6.657 iso= -5.519 --------------- --------------- --------------- Total 25.664 30.018 33.579 iso= 29.754 Orientation: X -0.3225257 0.9203830 0.2210709 Y -0.7999064 -0.1401467 -0.5835312 Z 0.5060898 0.3650398 -0.7814211 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.153 -1.727 0.872 -1.890 30.473 -2.667 2.426 -3.153 39.610 Paramagnetic contribution to the shielding tensor (ppm): 0.836 1.172 0.828 1.085 -5.621 2.484 -0.688 3.280 -7.326 Total shielding tensor (ppm): 26.989 -0.556 1.700 -0.805 24.852 -0.183 1.738 0.127 32.284 Diagonalized sT*s matrix: sDSO 29.305 27.365 39.566 iso= 32.079 sPSO -4.683 -0.662 -6.767 iso= -4.037 --------------- --------------- --------------- Total 24.622 26.703 32.799 iso= 28.041 Orientation: X 0.3192197 -0.9031859 0.2869739 Y 0.9449948 0.3261524 -0.0246876 Z -0.0712997 0.2790696 0.9576202 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.512 4.032 3.116 3.711 28.339 5.389 2.665 4.552 21.501 Paramagnetic contribution to the shielding tensor (ppm): -14.517 -5.909 -3.501 -5.585 -2.405 -4.183 -2.889 -3.375 2.532 Total shielding tensor (ppm): 24.995 -1.877 -0.385 -1.875 25.934 1.206 -0.224 1.177 24.032 Diagonalized sT*s matrix: sDSO 25.286 34.859 29.206 iso= 29.784 sPSO -2.157 -10.772 -1.461 iso= -4.797 --------------- --------------- --------------- Total 23.129 24.086 27.745 iso= 24.987 Orientation: X 0.5008464 -0.6599842 -0.5599765 Y 0.6004214 -0.2010648 0.7739942 Z -0.6234155 -0.7238741 0.2955661 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.533 2.740 0.394 4.268 35.444 2.350 1.296 1.671 28.443 Paramagnetic contribution to the shielding tensor (ppm): -10.079 -6.213 -2.027 -5.359 -6.653 -0.164 -1.512 0.801 -3.381 Total shielding tensor (ppm): 24.454 -3.473 -1.633 -1.091 28.792 2.185 -0.215 2.472 25.062 Diagonalized sT*s matrix: sDSO 36.747 28.307 33.367 iso= 32.807 sPSO -13.276 -4.320 -2.518 iso= -6.704 --------------- --------------- --------------- Total 23.471 23.988 30.849 iso= 26.103 Orientation: X 0.8971020 -0.2883535 -0.3347541 Y 0.4184168 0.3111332 0.8533015 Z -0.1418994 -0.9055652 0.3997701 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.738 -7.937 -3.828 -6.771 27.673 8.487 -4.900 9.104 14.102 Paramagnetic contribution to the shielding tensor (ppm): -11.898 7.133 3.511 4.917 0.251 -6.896 4.032 -7.405 11.425 Total shielding tensor (ppm): 24.839 -0.804 -0.317 -1.853 27.924 1.591 -0.868 1.699 25.527 Diagonalized sT*s matrix: sDSO 30.389 10.402 37.722 iso= 26.171 sPSO -6.043 14.303 -8.482 iso= -0.074 --------------- --------------- --------------- Total 24.346 24.705 29.240 iso= 26.097 Orientation: X 0.9264356 -0.1916885 -0.3239948 Y 0.3744109 0.3796475 0.8459812 Z -0.0391610 -0.9050543 0.4234893 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.302 5.757 0.817 7.771 32.615 -5.277 0.344 -2.440 21.962 Paramagnetic contribution to the shielding tensor (ppm): -13.285 -6.771 -0.037 -9.014 -6.140 5.033 0.191 1.694 1.842 Total shielding tensor (ppm): 26.017 -1.013 0.780 -1.242 26.475 -0.245 0.535 -0.747 23.804 Diagonalized sT*s matrix: sDSO 21.915 42.175 29.790 iso= 31.293 sPSO 1.695 -17.056 -2.223 iso= -5.861 --------------- --------------- --------------- Total 23.610 25.119 27.567 iso= 25.432 Orientation: X -0.2311364 -0.7391708 0.6326156 Y 0.0724494 -0.6614940 -0.7464428 Z 0.9702201 -0.1266975 0.2064479 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.389 3.079 -0.294 -1.094 42.383 -10.344 0.041 -10.081 19.750 Paramagnetic contribution to the shielding tensor (ppm): 0.558 -3.600 0.891 1.022 -16.603 9.591 0.350 9.179 3.613 Total shielding tensor (ppm): 26.948 -0.521 0.597 -0.072 25.780 -0.752 0.391 -0.902 23.364 Diagonalized sT*s matrix: sDSO 16.105 44.011 28.407 iso= 29.507 sPSO 6.964 -18.139 -1.257 iso= -4.144 --------------- --------------- --------------- Total 23.069 25.872 27.150 iso= 25.364 Orientation: X -0.1009503 0.3594785 -0.9276768 Y 0.2793014 0.9051823 0.3203681 Z 0.9548821 -0.2267602 -0.1917812 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.175 -7.507 -2.991 -12.155 34.035 1.723 -0.183 1.728 26.217 Paramagnetic contribution to the shielding tensor (ppm): -2.632 4.098 1.589 9.245 -1.953 -1.669 -1.647 -1.152 -0.584 Total shielding tensor (ppm): 29.543 -3.409 -1.402 -2.909 32.082 0.054 -1.829 0.575 25.633 Diagonalized sT*s matrix: sDSO 25.490 23.943 42.994 iso= 30.809 sPSO -0.550 4.000 -8.618 iso= -1.723 --------------- --------------- --------------- Total 24.939 27.943 34.375 iso= 29.086 Orientation: X 0.4115081 -0.7106397 0.5706596 Y 0.1459095 -0.5666877 -0.8109103 Z 0.8996508 0.4169607 -0.1295075 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.458 1.122 5.765 -4.026 27.213 -1.807 2.146 -2.401 37.944 Paramagnetic contribution to the shielding tensor (ppm): 1.348 -0.914 -2.975 4.839 -0.125 0.517 1.078 1.262 -6.230 Total shielding tensor (ppm): 28.806 0.208 2.790 0.813 27.088 -1.290 3.225 -1.138 31.715 Diagonalized sT*s matrix: sDSO 27.253 26.286 39.075 iso= 30.872 sPSO -1.366 1.744 -5.385 iso= -1.669 --------------- --------------- --------------- Total 25.888 28.030 33.690 iso= 29.203 Orientation: X -0.5690795 0.6415173 0.5143967 Y 0.6938327 0.7103517 -0.1183074 Z 0.4412989 -0.2895789 0.8493523 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.758 10.380 0.008 13.220 16.908 3.525 -0.636 3.232 26.656 Paramagnetic contribution to the shielding tensor (ppm): -9.527 -9.210 -1.785 -12.492 8.074 -4.251 -2.674 -4.731 -1.474 Total shielding tensor (ppm): 28.231 1.170 -1.777 0.728 24.982 -0.726 -3.311 -1.499 25.183 Diagonalized sT*s matrix: sDSO 31.973 10.970 38.381 iso= 27.108 sPSO -8.447 13.854 -8.334 iso= -0.975 --------------- --------------- --------------- Total 23.526 24.824 30.046 iso= 26.132 Orientation: X 0.3595993 0.4172292 -0.8346305 Y 0.3921071 -0.8792251 -0.2705831 Z 0.8467233 0.2299631 0.4797673 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.299 2.300 -2.318 3.347 23.028 3.631 -1.966 6.278 40.725 Paramagnetic contribution to the shielding tensor (ppm): -1.082 -2.500 -1.942 -3.077 1.773 -5.385 -0.399 -7.102 -14.684 Total shielding tensor (ppm): 27.217 -0.199 -4.260 0.270 24.802 -1.754 -2.365 -0.824 26.040 Diagonalized sT*s matrix: sDSO 36.290 20.378 35.384 iso= 30.684 sPSO -13.507 4.768 -5.254 iso= -4.664 --------------- --------------- --------------- Total 22.782 25.146 30.131 iso= 26.020 Orientation: X 0.5470233 0.4092180 -0.7302781 Y 0.4523927 -0.8785235 -0.1534187 Z 0.7043482 0.2464489 0.6657001 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 26.829 165.363 1 C 132.607 22.312 2 C 143.096 15.898 3 C 133.518 19.243 4 C 29.678 160.674 5 C 64.588 146.546 6 C 42.164 145.714 7 C 46.803 151.105 8 C 141.590 23.520 9 C 62.575 128.795 10 H 25.321 5.029 11 H 28.793 5.909 12 H 29.307 6.088 13 H 29.754 5.738 14 H 28.041 7.137 15 H 24.987 4.138 16 H 26.103 7.119 17 H 26.097 4.714 18 H 25.432 3.203 19 H 25.364 2.679 20 H 29.086 7.934 21 H 29.203 6.731 22 H 26.132 5.872 23 H 26.020 6.166 NMR shielding tensor and spin rotation calculation done in 3.2 sec Maximum memory used throughout the entire PROP-calculation: 142.0 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 ... 140.744 sec (= 2.346 min) Startup calculation ... 4.357 sec (= 0.073 min) 3.1 % SCF iterations ... 67.885 sec (= 1.131 min) 48.2 % Property integrals ... 57.669 sec (= 0.961 min) 41.0 % SCF Response ... 6.571 sec (= 0.110 min) 4.7 % Property calculations ... 4.262 sec (= 0.071 min) 3.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 504 msec