***************** * 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 14:13:40 2026 * Host name: algochem-pc1 * Process ID: 71097 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701044 0.711934 0.034937 C -2.785436 0.149691 -0.772329 C -1.288611 0.145244 -0.590529 C -0.686525 -1.236704 -0.733107 C 0.633309 -1.393608 -0.511752 C 1.455221 -0.181173 -0.127770 C 2.890170 -0.525197 0.181811 C 3.598990 -0.161687 1.264153 C 0.725398 0.619536 0.977263 C -0.790912 0.805397 0.718013 H -4.774567 0.658252 -0.203227 H -3.426086 1.246730 0.957540 H -3.134685 -0.371104 -1.683559 H -0.872237 0.753949 -1.435216 H -1.332366 -2.087591 -1.004944 H 1.119888 -2.379236 -0.593443 H 1.483936 0.476590 -1.035537 H 3.387103 -1.141352 -0.590868 H 4.650201 -0.467401 1.380711 H 3.171018 0.451551 2.072637 H 1.223995 1.603269 1.095320 H 0.873436 0.078183 1.934023 H -1.366462 0.361888 1.556116 H -1.053735 1.882835 0.696722 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490 2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573 7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903 8 C 6.0000 0 12.011 1.370804 1.170753 1.846759 9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488 12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465 13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445 16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881 17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579 18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166 19 H 1.0000 0 1.008 5.992356 0.853308 3.916716 20 H 1.0000 0 1.008 2.313015 3.029739 2.069855 21 H 1.0000 0 1.008 1.650555 0.147744 3.654774 22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633 23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343924698586 0.00000000 0.00000000 C 2 1 0 1.507831587557 127.23825111 0.00000000 C 3 2 1 1.514138802153 112.71069491 130.36946556 C 4 3 2 1.347434112971 118.70554923 184.04371481 C 5 4 3 1.514258941295 118.69094124 0.10927023 C 6 5 4 1.507737225361 112.70284938 175.95721286 C 7 6 5 1.343885976363 127.27394462 229.84904600 C 6 5 4 1.547538188575 109.83848112 46.51812503 C 3 2 1 1.547833467714 114.82645125 3.43225394 H 1 2 3 1.100933912435 120.92982749 179.54579197 H 1 2 3 1.101274243315 122.43109405 359.68054297 H 2 1 3 1.106138512541 118.46995159 180.37342738 H 3 2 1 1.121331892381 106.03264586 245.99888101 H 4 3 2 1.102277024445 119.65523307 3.52901425 H 5 4 3 1.102222798306 121.62538027 179.46023879 H 6 5 4 1.121390940610 106.15719841 291.57277364 H 7 6 5 1.106174591805 114.28140932 50.22516044 H 8 7 6 1.100950218530 120.91508133 180.48067285 H 8 7 6 1.101302526867 122.47257165 0.32631520 H 9 6 5 1.109174034562 108.83835445 191.77654502 H 9 6 5 1.109219553404 107.48474792 77.01665794 H 10 3 2 1.109222553949 107.54126646 50.59382888 H 10 3 2 1.109234817275 108.77552168 295.91421617 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539649624940 0.00000000 0.00000000 C 2 1 0 2.849388756558 127.23825111 0.00000000 C 3 2 1 2.861307664812 112.71069491 130.36946556 C 4 3 2 2.546281457018 118.70554923 184.04371481 C 5 4 3 2.861534694890 118.69094124 0.10927023 C 6 5 4 2.849210437850 112.70284938 175.95721286 C 7 6 5 2.539576450543 127.27394462 229.84904600 C 6 5 4 2.924423358192 109.83848112 46.51812503 C 3 2 1 2.924981354896 114.82645125 3.43225394 H 1 2 3 2.080463586048 120.92982749 179.54579197 H 1 2 3 2.081106718207 122.43109405 359.68054297 H 2 1 3 2.090298854885 118.46995159 180.37342738 H 3 2 1 2.119010181831 106.03264586 245.99888101 H 4 3 2 2.083001699914 119.65523307 3.52901425 H 5 4 3 2.082899227363 121.62538027 179.46023879 H 6 5 4 2.119121766814 106.15719841 291.57277364 H 7 6 5 2.090367034814 114.28140932 50.22516044 H 8 7 6 2.080494400102 120.91508133 180.48067285 H 8 7 6 2.081160166374 122.47257165 0.32631520 H 9 6 5 2.096035160179 108.83835445 191.77654502 H 9 6 5 2.096121178323 107.48474792 77.01665794 H 10 3 2 2.096126848533 107.54126646 50.59382888 H 10 3 2 2.096150022859 108.77552168 295.91421617 --------------------- 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 ... 48627 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 87712 la=0 lb=0: 5011 shell pairs la=1 lb=0: 11850 shell pairs la=1 lb=1: 6759 shell pairs la=2 lb=0: 5947 shell pairs la=2 lb=1: 6726 shell pairs la=2 lb=2: 1723 shell pairs la=3 lb=0: 2869 shell pairs la=3 lb=1: 3120 shell pairs la=3 lb=2: 1588 shell pairs la=3 lb=3: 380 shell pairs la=4 lb=0: 878 shell pairs la=4 lb=1: 996 shell pairs la=4 lb=2: 506 shell pairs la=4 lb=3: 233 shell pairs la=4 lb=4: 41 shell pairs Checking whether 4 symmetric matrices of dimension 1182 fit in memory :Max Core in MB = 4096.00 MB in use = 68.86 MB left = 4027.14 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= 498.597730673316 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.018e-06 Time for diagonalization ... 0.106 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 ... 0.178 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 ... 109480 Total number of batches ... 1722 Average number of points per batch ... 63 Average number of grid points per atom ... 4562 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: 125.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 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 .... 498.5977306733 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 = 73.987057736 EX = -55.175774211 EC = -2.414196001 EX+EC = -57.589970212 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: 119.3 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 -389.3905848655616069 0.00e+00 1.10e-03 3.41e-02 1.51e-01 0.700 5.7 2 -389.5157765245206178 -1.25e-01 8.25e-04 2.08e-02 7.53e-02 0.700 6.3 ***Turning on AO-DIIS*** 3 -389.5636422796060856 -4.79e-02 4.70e-04 9.66e-03 2.51e-02 0.700 6.4 4 -389.5910242735982933 -2.74e-02 1.06e-03 2.58e-02 1.45e-02 0.000 6.0 5 -389.6515421933442553 -6.05e-02 1.29e-04 4.74e-03 5.37e-03 0.000 5.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6520245896420533 -4.82e-04 6.22e-05 1.22e-03 1.09e-03 5.6 *** Restarting incremental Fock matrix formation *** 7 -389.6520569627180635 -3.24e-05 7.23e-05 1.42e-03 2.93e-04 6.3 8 -389.6520552425532173 1.72e-06 2.19e-05 4.00e-04 6.40e-04 5.2 9 -389.6520617896320005 -6.55e-06 2.19e-05 4.05e-04 2.31e-04 4.7 10 -389.6520616036187334 1.86e-07 4.90e-06 1.90e-04 1.24e-04 5.0 11 -389.6520627223473525 -1.12e-06 6.28e-06 2.24e-04 1.83e-05 5.1 12 -389.6520628532935575 -1.31e-07 2.97e-06 1.71e-04 1.96e-05 4.4 13 -389.6520626831501772 1.70e-07 4.09e-06 2.64e-04 3.14e-06 5.0 14 -389.6520627804629271 -9.73e-08 2.43e-06 1.01e-04 2.81e-06 4.5 15 -389.6520627421326139 3.83e-08 8.23e-06 6.05e-04 1.62e-06 4.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.65206272879249 Eh -10602.97167 eV Components: Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV Electronic Energy : -888.24979340210837 Eh -24170.50568 eV One Electron Energy: -1511.97596674834722 Eh -41142.95772 eV Two Electron Energy: 623.72617334623885 Eh 16972.45204 eV Virial components: Potential Energy : -777.07280115218066 Eh -21145.22592 eV Kinetic Energy : 387.42073842338817 Eh 10542.25425 eV Virial Ratio : 2.00575943434129 DFT components: N(Alpha) : 37.000044624956 electrons N(Beta) : 37.000044624956 electrons N(Total) : 74.000089249911 electrons E(X) : -57.104717757714 Eh E(C) : -2.412117891694 Eh E(XC) : -59.516835649407 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8330e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.0540e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.2274e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0940e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6230e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.7982e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.006529 -272.2915 1 2.0000 -10.006523 -272.2913 2 2.0000 -9.996117 -272.0082 3 2.0000 -9.996096 -272.0076 4 2.0000 -9.992941 -271.9217 5 2.0000 -9.992840 -271.9190 6 2.0000 -9.989489 -271.8278 7 2.0000 -9.988881 -271.8113 8 2.0000 -9.985670 -271.7239 9 2.0000 -9.985650 -271.7234 10 2.0000 -0.789698 -21.4888 11 2.0000 -0.742194 -20.1961 12 2.0000 -0.700593 -19.0641 13 2.0000 -0.685396 -18.6506 14 2.0000 -0.653874 -17.7928 15 2.0000 -0.589731 -16.0474 16 2.0000 -0.564005 -15.3474 17 2.0000 -0.508674 -13.8417 18 2.0000 -0.508482 -13.8365 19 2.0000 -0.458331 -12.4718 20 2.0000 -0.447186 -12.1686 21 2.0000 -0.439880 -11.9698 22 2.0000 -0.413195 -11.2436 23 2.0000 -0.411721 -11.2035 24 2.0000 -0.374555 -10.1922 25 2.0000 -0.372860 -10.1460 26 2.0000 -0.360662 -9.8141 27 2.0000 -0.351565 -9.5666 28 2.0000 -0.342178 -9.3111 29 2.0000 -0.332219 -9.0401 30 2.0000 -0.312843 -8.5129 31 2.0000 -0.290952 -7.9172 32 2.0000 -0.285917 -7.7802 33 2.0000 -0.274954 -7.4819 34 2.0000 -0.237702 -6.4682 35 2.0000 -0.231196 -6.2912 36 2.0000 -0.218228 -5.9383 37 0.0000 -0.028402 -0.7729 38 0.0000 -0.026778 -0.7287 39 0.0000 -0.021888 -0.5956 40 0.0000 -0.002745 -0.0747 41 0.0000 0.006559 0.1785 42 0.0000 0.008468 0.2304 43 0.0000 0.010341 0.2814 44 0.0000 0.027078 0.7368 45 0.0000 0.027355 0.7444 46 0.0000 0.034775 0.9463 47 0.0000 0.045317 1.2331 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.270184 1 C : -0.106628 2 C : -0.115626 3 C : -0.138300 4 C : -0.136471 5 C : -0.119999 6 C : -0.106754 7 C : -0.269720 8 C : -0.182033 9 C : -0.186610 10 H : 0.121556 11 H : 0.096862 12 H : 0.110568 13 H : 0.121149 14 H : 0.110738 15 H : 0.111380 16 H : 0.121827 17 H : 0.110513 18 H : 0.121328 19 H : 0.096518 20 H : 0.144349 21 H : 0.111076 22 H : 0.109345 23 H : 0.145115 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.252834 s : 3.252834 pz : 0.983530 p : 2.951898 px : 0.992915 py : 0.975452 dz2 : 0.013963 d : 0.059384 dxz : 0.011533 dyz : 0.009455 dx2y2 : 0.016481 dxy : 0.007953 f0 : 0.000528 f : 0.005596 f+1 : 0.000885 f-1 : 0.000832 f+2 : 0.001031 f-2 : 0.000929 f+3 : 0.000830 f-3 : 0.000562 g0 : 0.000030 g : 0.000472 g+1 : 0.000076 g-1 : 0.000030 g+2 : 0.000052 g-2 : 0.000072 g+3 : 0.000083 g-3 : 0.000060 g+4 : 0.000047 g-4 : 0.000022 1 C s : 3.220175 s : 3.220175 pz : 0.966682 p : 2.802957 px : 0.878103 py : 0.958172 dz2 : 0.011961 d : 0.074679 dxz : 0.025649 dyz : 0.010042 dx2y2 : 0.005572 dxy : 0.021454 f0 : 0.000917 f : 0.008241 f+1 : 0.001248 f-1 : 0.000902 f+2 : 0.001682 f-2 : 0.000960 f+3 : 0.000942 f-3 : 0.001590 g0 : 0.000039 g : 0.000576 g+1 : 0.000092 g-1 : 0.000027 g+2 : 0.000062 g-2 : 0.000088 g+3 : 0.000096 g-3 : 0.000061 g+4 : 0.000059 g-4 : 0.000052 2 C s : 3.456946 s : 3.456946 pz : 0.896679 p : 2.530169 px : 0.772859 py : 0.860632 dz2 : 0.020401 d : 0.118889 dxz : 0.028057 dyz : 0.026921 dx2y2 : 0.021473 dxy : 0.022037 f0 : 0.001448 f : 0.009080 f+1 : 0.001017 f-1 : 0.000875 f+2 : 0.001479 f-2 : 0.001212 f+3 : 0.001173 f-3 : 0.001876 g0 : 0.000058 g : 0.000541 g+1 : 0.000050 g-1 : 0.000066 g+2 : 0.000064 g-2 : 0.000063 g+3 : 0.000061 g-3 : 0.000015 g+4 : 0.000079 g-4 : 0.000085 3 C s : 3.260771 s : 3.260771 pz : 0.979204 p : 2.787689 px : 0.876720 py : 0.931764 dz2 : 0.004532 d : 0.080664 dxz : 0.015838 dyz : 0.013755 dx2y2 : 0.014897 dxy : 0.031642 f0 : 0.001103 f : 0.008599 f+1 : 0.000905 f-1 : 0.000645 f+2 : 0.001342 f-2 : 0.000560 f+3 : 0.001542 f-3 : 0.002502 g0 : 0.000029 g : 0.000577 g+1 : 0.000053 g-1 : 0.000025 g+2 : 0.000056 g-2 : 0.000020 g+3 : 0.000091 g-3 : 0.000023 g+4 : 0.000148 g-4 : 0.000130 4 C s : 3.259566 s : 3.259566 pz : 0.966544 p : 2.787520 px : 0.864359 py : 0.956617 dz2 : 0.006003 d : 0.080213 dxz : 0.020240 dyz : 0.009268 dx2y2 : 0.017472 dxy : 0.027231 f0 : 0.000895 f : 0.008596 f+1 : 0.000945 f-1 : 0.000870 f+2 : 0.001202 f-2 : 0.000673 f+3 : 0.001552 f-3 : 0.002458 g0 : 0.000033 g : 0.000577 g+1 : 0.000056 g-1 : 0.000014 g+2 : 0.000056 g-2 : 0.000028 g+3 : 0.000088 g-3 : 0.000026 g+4 : 0.000123 g-4 : 0.000151 5 C s : 3.459211 s : 3.459211 pz : 0.922211 p : 2.532301 px : 0.748606 py : 0.861483 dz2 : 0.024548 d : 0.118853 dxz : 0.021475 dyz : 0.030993 dx2y2 : 0.024426 dxy : 0.017411 f0 : 0.001142 f : 0.009092 f+1 : 0.001055 f-1 : 0.001093 f+2 : 0.001483 f-2 : 0.001230 f+3 : 0.001158 f-3 : 0.001932 g0 : 0.000039 g : 0.000542 g+1 : 0.000040 g-1 : 0.000065 g+2 : 0.000069 g-2 : 0.000064 g+3 : 0.000065 g-3 : 0.000057 g+4 : 0.000073 g-4 : 0.000070 6 C s : 3.220119 s : 3.220119 pz : 0.941704 p : 2.803342 px : 0.897811 py : 0.963827 dz2 : 0.013794 d : 0.074482 dxz : 0.022951 dyz : 0.016339 dx2y2 : 0.003880 dxy : 0.017517 f0 : 0.001295 f : 0.008234 f+1 : 0.001481 f-1 : 0.000868 f+2 : 0.001432 f-2 : 0.001318 f+3 : 0.000726 f-3 : 0.001114 g0 : 0.000072 g : 0.000576 g+1 : 0.000115 g-1 : 0.000020 g+2 : 0.000073 g-2 : 0.000111 g+3 : 0.000055 g-3 : 0.000056 g+4 : 0.000037 g-4 : 0.000037 7 C s : 3.253041 s : 3.253041 pz : 0.953895 p : 2.951412 px : 1.011497 py : 0.986020 dz2 : 0.015048 d : 0.059197 dxz : 0.011584 dyz : 0.012557 dx2y2 : 0.011191 dxy : 0.008817 f0 : 0.000973 f : 0.005599 f+1 : 0.001035 f-1 : 0.000842 f+2 : 0.000959 f-2 : 0.000950 f+3 : 0.000295 f-3 : 0.000546 g0 : 0.000063 g : 0.000471 g+1 : 0.000098 g-1 : 0.000016 g+2 : 0.000073 g-2 : 0.000103 g+3 : 0.000042 g-3 : 0.000040 g+4 : 0.000010 g-4 : 0.000027 8 C s : 3.312578 s : 3.312578 pz : 0.962381 p : 2.757241 px : 0.833628 py : 0.961232 dz2 : 0.021553 d : 0.104711 dxz : 0.019724 dyz : 0.014661 dx2y2 : 0.018332 dxy : 0.030440 f0 : 0.000931 f : 0.007066 f+1 : 0.000977 f-1 : 0.000887 f+2 : 0.001323 f-2 : 0.000837 f+3 : 0.000950 f-3 : 0.001162 g0 : 0.000033 g : 0.000436 g+1 : 0.000042 g-1 : 0.000060 g+2 : 0.000062 g-2 : 0.000044 g+3 : 0.000053 g-3 : 0.000028 g+4 : 0.000048 g-4 : 0.000065 9 C s : 3.316260 s : 3.316260 pz : 0.915992 p : 2.758154 px : 0.855207 py : 0.986955 dz2 : 0.015747 d : 0.104704 dxz : 0.030459 dyz : 0.009476 dx2y2 : 0.022756 dxy : 0.026266 f0 : 0.001137 f : 0.007057 f+1 : 0.001027 f-1 : 0.000827 f+2 : 0.001076 f-2 : 0.001121 f+3 : 0.000652 f-3 : 0.001217 g0 : 0.000053 g : 0.000435 g+1 : 0.000048 g-1 : 0.000039 g+2 : 0.000075 g-2 : 0.000049 g+3 : 0.000029 g-3 : 0.000028 g+4 : 0.000047 g-4 : 0.000067 10 H s : 0.831666 s : 0.831666 pz : 0.012841 p : 0.042298 px : 0.013324 py : 0.016133 dz2 : 0.000421 d : 0.004395 dxz : 0.001409 dyz : 0.000088 dx2y2 : 0.001168 dxy : 0.001310 f0 : 0.000007 f : 0.000085 f+1 : 0.000017 f-1 : 0.000000 f+2 : 0.000014 f-2 : -0.000000 f+3 : 0.000046 f-3 : 0.000001 11 H s : 0.851848 s : 0.851848 pz : 0.017252 p : 0.046533 px : 0.012666 py : 0.016615 dz2 : 0.001405 d : 0.004669 dxz : 0.001060 dyz : 0.001289 dx2y2 : 0.000500 dxy : 0.000416 f0 : 0.000005 f : 0.000088 f+1 : 0.000013 f-1 : 0.000050 f+2 : 0.000006 f-2 : 0.000013 f+3 : 0.000001 f-3 : -0.000000 12 H s : 0.842055 s : 0.842055 pz : 0.014754 p : 0.042379 px : 0.010997 py : 0.016628 dz2 : 0.001295 d : 0.004917 dxz : 0.001321 dyz : 0.001239 dx2y2 : 0.000547 dxy : 0.000516 f0 : 0.000002 f : 0.000081 f+1 : 0.000019 f-1 : 0.000039 f+2 : 0.000001 f-2 : 0.000019 f+3 : 0.000002 f-3 : -0.000000 13 H s : 0.821542 s : 0.821542 pz : 0.018526 p : 0.050769 px : 0.016114 py : 0.016128 dz2 : 0.002050 d : 0.006457 dxz : 0.001032 dyz : 0.001255 dx2y2 : 0.001387 dxy : 0.000733 f0 : 0.000005 f : 0.000084 f+1 : 0.000013 f-1 : 0.000029 f+2 : 0.000005 f-2 : 0.000026 f+3 : 0.000004 f-3 : 0.000002 14 H s : 0.840926 s : 0.840926 pz : 0.017667 p : 0.043478 px : 0.012235 py : 0.013576 dz2 : 0.000626 d : 0.004777 dxz : 0.000603 dyz : 0.000824 dx2y2 : 0.001512 dxy : 0.001212 f0 : 0.000010 f : 0.000080 f+1 : 0.000006 f-1 : 0.000009 f+2 : 0.000001 f-2 : 0.000016 f+3 : 0.000038 f-3 : -0.000000 15 H s : 0.840316 s : 0.840316 pz : 0.017495 p : 0.043448 px : 0.011280 py : 0.014673 dz2 : 0.000556 d : 0.004775 dxz : 0.000346 dyz : 0.001028 dx2y2 : 0.001598 dxy : 0.001247 f0 : 0.000001 f : 0.000080 f+1 : 0.000006 f-1 : 0.000025 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000050 f-3 : -0.000004 16 H s : 0.821158 s : 0.821158 pz : 0.017971 p : 0.050488 px : 0.016962 py : 0.015555 dz2 : 0.001891 d : 0.006443 dxz : 0.001362 dyz : 0.001518 dx2y2 : 0.000782 dxy : 0.000889 f0 : 0.000003 f : 0.000084 f+1 : 0.000001 f-1 : 0.000052 f+2 : 0.000022 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000002 17 H s : 0.842057 s : 0.842057 pz : 0.012765 p : 0.042428 px : 0.012524 py : 0.017140 dz2 : 0.001208 d : 0.004922 dxz : 0.000983 dyz : 0.001118 dx2y2 : 0.000728 dxy : 0.000885 f0 : 0.000003 f : 0.000081 f+1 : 0.000013 f-1 : 0.000018 f+2 : 0.000000 f-2 : 0.000039 f+3 : 0.000006 f-3 : 0.000001 18 H s : 0.831931 s : 0.831931 pz : 0.012446 p : 0.042261 px : 0.013935 py : 0.015880 dz2 : 0.000430 d : 0.004394 dxz : 0.001276 dyz : 0.000170 dx2y2 : 0.001198 dxy : 0.001320 f0 : 0.000001 f : 0.000085 f+1 : 0.000027 f-1 : 0.000002 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000023 f-3 : 0.000030 19 H s : 0.852175 s : 0.852175 pz : 0.015257 p : 0.046541 px : 0.014025 py : 0.017259 dz2 : 0.001273 d : 0.004678 dxz : 0.000910 dyz : 0.001203 dx2y2 : 0.000653 dxy : 0.000639 f0 : 0.000001 f : 0.000088 f+1 : 0.000014 f-1 : 0.000030 f+2 : 0.000005 f-2 : 0.000033 f+3 : 0.000005 f-3 : -0.000000 20 H s : 0.811154 s : 0.811154 pz : 0.014170 p : 0.039041 px : 0.014315 py : 0.010556 dz2 : 0.000429 d : 0.005372 dxz : 0.000413 dyz : 0.001601 dx2y2 : 0.001577 dxy : 0.001351 f0 : 0.000003 f : 0.000084 f+1 : 0.000005 f-1 : 0.000022 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000047 f-3 : 0.000001 21 H s : 0.838435 s : 0.838435 pz : 0.018521 p : 0.044804 px : 0.015591 py : 0.010692 dz2 : 0.002069 d : 0.005599 dxz : 0.001427 dyz : 0.000987 dx2y2 : 0.000646 dxy : 0.000471 f0 : 0.000011 f : 0.000086 f+1 : 0.000005 f-1 : 0.000054 f+2 : 0.000011 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 22 H s : 0.840070 s : 0.840070 pz : 0.017079 p : 0.044880 px : 0.017121 py : 0.010680 dz2 : 0.001874 d : 0.005619 dxz : 0.001339 dyz : 0.000704 dx2y2 : 0.001194 dxy : 0.000507 f0 : 0.000003 f : 0.000086 f+1 : 0.000030 f-1 : 0.000016 f+2 : 0.000004 f-2 : 0.000028 f+3 : 0.000001 f-3 : 0.000004 23 H s : 0.810195 s : 0.810195 pz : 0.013649 p : 0.039222 px : 0.015017 py : 0.010556 dz2 : 0.000498 d : 0.005384 dxz : 0.000119 dyz : 0.001755 dx2y2 : 0.001309 dxy : 0.001702 f0 : 0.000001 f : 0.000085 f+1 : 0.000002 f-1 : 0.000029 f+2 : 0.000002 f-2 : -0.000000 f+3 : 0.000023 f-3 : 0.000027 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.224259 1 C : 0.076276 2 C : -0.074053 3 C : 0.110775 4 C : 0.110923 5 C : -0.074234 6 C : 0.076123 7 C : 0.224198 8 C : 0.136343 9 C : 0.136592 10 H : -0.097066 11 H : -0.098859 12 H : -0.070175 13 H : -0.033283 14 H : -0.074746 15 H : -0.074766 16 H : -0.033195 17 H : -0.070117 18 H : -0.097058 19 H : -0.098766 20 H : -0.049876 21 H : -0.049600 22 H : -0.049902 23 H : -0.049794 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.568788 s : 2.568788 pz : 0.945626 p : 2.798873 px : 1.001936 py : 0.851311 dz2 : 0.093224 d : 0.367952 dxz : 0.074613 dyz : 0.064864 dx2y2 : 0.092651 dxy : 0.042600 f0 : 0.003161 f : 0.037746 f+1 : 0.008161 f-1 : 0.005429 f+2 : 0.005643 f-2 : 0.006282 f+3 : 0.006082 f-3 : 0.002989 g0 : 0.000129 g : 0.002381 g+1 : 0.000257 g-1 : 0.000354 g+2 : 0.000181 g-2 : 0.000440 g+3 : 0.000339 g-3 : 0.000201 g+4 : 0.000312 g-4 : 0.000168 1 C s : 2.560799 s : 2.560799 pz : 0.941446 p : 2.749086 px : 0.970187 py : 0.837453 dz2 : 0.105797 d : 0.558741 dxz : 0.146707 dyz : 0.066448 dx2y2 : 0.119016 dxy : 0.120773 f0 : 0.005490 f : 0.052206 f+1 : 0.010100 f-1 : 0.005450 f+2 : 0.008594 f-2 : 0.006653 f+3 : 0.006843 f-3 : 0.009076 g0 : 0.000169 g : 0.002892 g+1 : 0.000325 g-1 : 0.000308 g+2 : 0.000235 g-2 : 0.000504 g+3 : 0.000431 g-3 : 0.000183 g+4 : 0.000334 g-4 : 0.000403 2 C s : 2.495900 s : 2.495900 pz : 0.914144 p : 2.768483 px : 0.929247 py : 0.925091 dz2 : 0.135193 d : 0.732291 dxz : 0.134735 dyz : 0.150868 dx2y2 : 0.168412 dxy : 0.143085 f0 : 0.010754 f : 0.074958 f+1 : 0.009495 f-1 : 0.008597 f+2 : 0.011199 f-2 : 0.010791 f+3 : 0.010295 f-3 : 0.013827 g0 : 0.000243 g : 0.002421 g+1 : 0.000271 g-1 : 0.000218 g+2 : 0.000253 g-2 : 0.000301 g+3 : 0.000353 g-3 : 0.000122 g+4 : 0.000340 g-4 : 0.000320 3 C s : 2.552021 s : 2.552021 pz : 0.792826 p : 2.742843 px : 1.019731 py : 0.930286 dz2 : 0.041902 d : 0.536307 dxz : 0.071882 dyz : 0.069442 dx2y2 : 0.149272 dxy : 0.203809 f0 : 0.003865 f : 0.055165 f+1 : 0.004614 f-1 : 0.003663 f+2 : 0.010232 f-2 : 0.003682 f+3 : 0.011341 f-3 : 0.017768 g0 : 0.000184 g : 0.002888 g+1 : 0.000390 g-1 : 0.000267 g+2 : 0.000354 g-2 : 0.000273 g+3 : 0.000285 g-3 : 0.000120 g+4 : 0.000546 g-4 : 0.000469 4 C s : 2.552022 s : 2.552022 pz : 0.791470 p : 2.742838 px : 1.011110 py : 0.940258 dz2 : 0.050103 d : 0.536168 dxz : 0.087685 dyz : 0.049951 dx2y2 : 0.157712 dxy : 0.190717 f0 : 0.002969 f : 0.055161 f+1 : 0.004748 f-1 : 0.004907 f+2 : 0.008849 f-2 : 0.005027 f+3 : 0.012054 f-3 : 0.016607 g0 : 0.000256 g : 0.002888 g+1 : 0.000389 g-1 : 0.000166 g+2 : 0.000339 g-2 : 0.000339 g+3 : 0.000224 g-3 : 0.000168 g+4 : 0.000320 g-4 : 0.000687 5 C s : 2.495893 s : 2.495893 pz : 0.918035 p : 2.768467 px : 0.925047 py : 0.925384 dz2 : 0.129180 d : 0.732486 dxz : 0.123271 dyz : 0.159615 dx2y2 : 0.162525 dxy : 0.157895 f0 : 0.008837 f : 0.074966 f+1 : 0.009350 f-1 : 0.010485 f+2 : 0.012225 f-2 : 0.009338 f+3 : 0.010079 f-3 : 0.014652 g0 : 0.000220 g : 0.002421 g+1 : 0.000239 g-1 : 0.000246 g+2 : 0.000324 g-2 : 0.000203 g+3 : 0.000250 g-3 : 0.000290 g+4 : 0.000366 g-4 : 0.000283 6 C s : 2.560780 s : 2.560780 pz : 0.970647 p : 2.749150 px : 0.945132 py : 0.833371 dz2 : 0.106709 d : 0.558844 dxz : 0.163070 dyz : 0.096292 dx2y2 : 0.091720 dxy : 0.101052 f0 : 0.008373 f : 0.052211 f+1 : 0.008925 f-1 : 0.005973 f+2 : 0.009223 f-2 : 0.007045 f+3 : 0.006737 f-3 : 0.005934 g0 : 0.000280 g : 0.002893 g+1 : 0.000345 g-1 : 0.000214 g+2 : 0.000502 g-2 : 0.000513 g+3 : 0.000266 g-3 : 0.000247 g+4 : 0.000244 g-4 : 0.000281 7 C s : 2.568804 s : 2.568804 pz : 0.966356 p : 2.798933 px : 0.978258 py : 0.854319 dz2 : 0.094244 d : 0.367939 dxz : 0.092606 dyz : 0.078176 dx2y2 : 0.066297 dxy : 0.036615 f0 : 0.005649 f : 0.037745 f+1 : 0.007891 f-1 : 0.006068 f+2 : 0.006392 f-2 : 0.005532 f+3 : 0.003519 f-3 : 0.002695 g0 : 0.000270 g : 0.002381 g+1 : 0.000222 g-1 : 0.000245 g+2 : 0.000501 g-2 : 0.000484 g+3 : 0.000195 g-3 : 0.000112 g+4 : 0.000085 g-4 : 0.000267 8 C s : 2.489823 s : 2.489823 pz : 0.912112 p : 2.744585 px : 0.892565 py : 0.939907 dz2 : 0.122926 d : 0.568065 dxz : 0.105919 dyz : 0.092631 dx2y2 : 0.119345 dxy : 0.127245 f0 : 0.006978 f : 0.059470 f+1 : 0.008325 f-1 : 0.009765 f+2 : 0.009754 f-2 : 0.006883 f+3 : 0.010103 f-3 : 0.007662 g0 : 0.000091 g : 0.001714 g+1 : 0.000221 g-1 : 0.000228 g+2 : 0.000229 g-2 : 0.000173 g+3 : 0.000201 g-3 : 0.000152 g+4 : 0.000143 g-4 : 0.000276 9 C s : 2.489867 s : 2.489867 pz : 0.900638 p : 2.744575 px : 0.899767 py : 0.944171 dz2 : 0.119847 d : 0.567791 dxz : 0.139982 dyz : 0.075578 dx2y2 : 0.136685 dxy : 0.095700 f0 : 0.007860 f : 0.059461 f+1 : 0.009888 f-1 : 0.008528 f+2 : 0.007138 f-2 : 0.009850 f+3 : 0.006425 f-3 : 0.009773 g0 : 0.000245 g : 0.001714 g+1 : 0.000179 g-1 : 0.000094 g+2 : 0.000252 g-2 : 0.000273 g+3 : 0.000121 g-3 : 0.000163 g+4 : 0.000103 g-4 : 0.000284 10 H s : 0.791074 s : 0.791074 pz : 0.063435 p : 0.242487 px : 0.114061 py : 0.064991 dz2 : 0.006811 d : 0.061868 dxz : 0.019662 dyz : 0.001035 dx2y2 : 0.015565 dxy : 0.018796 f0 : 0.000169 f : 0.001637 f+1 : 0.000284 f-1 : 0.000023 f+2 : 0.000321 f-2 : 0.000061 f+3 : 0.000310 f-3 : 0.000468 11 H s : 0.783417 s : 0.783417 pz : 0.104388 p : 0.251510 px : 0.067319 py : 0.079804 dz2 : 0.019094 d : 0.062299 dxz : 0.014997 dyz : 0.016097 dx2y2 : 0.006507 dxy : 0.005604 f0 : 0.000426 f : 0.001631 f+1 : 0.000237 f-1 : 0.000340 f+2 : 0.000290 f-2 : 0.000248 f+3 : 0.000035 f-3 : 0.000055 12 H s : 0.771681 s : 0.771681 pz : 0.102205 p : 0.233415 px : 0.057294 py : 0.073916 dz2 : 0.018823 d : 0.063407 dxz : 0.015712 dyz : 0.015875 dx2y2 : 0.006970 dxy : 0.006027 f0 : 0.000399 f : 0.001671 f+1 : 0.000265 f-1 : 0.000322 f+2 : 0.000305 f-2 : 0.000273 f+3 : 0.000043 f-3 : 0.000065 13 H s : 0.722345 s : 0.722345 pz : 0.092008 p : 0.241225 px : 0.069842 py : 0.079376 dz2 : 0.020662 d : 0.067999 dxz : 0.012719 dyz : 0.014792 dx2y2 : 0.012180 dxy : 0.007645 f0 : 0.000380 f : 0.001714 f+1 : 0.000184 f-1 : 0.000305 f+2 : 0.000357 f-2 : 0.000282 f+3 : 0.000071 f-3 : 0.000135 14 H s : 0.774045 s : 0.774045 pz : 0.069350 p : 0.235645 px : 0.074124 py : 0.092171 dz2 : 0.007029 d : 0.063355 dxz : 0.008225 dyz : 0.011658 dx2y2 : 0.020018 dxy : 0.016426 f0 : 0.000147 f : 0.001701 f+1 : 0.000128 f-1 : 0.000190 f+2 : 0.000097 f-2 : 0.000314 f+3 : 0.000352 f-3 : 0.000471 15 H s : 0.774041 s : 0.774041 pz : 0.065719 p : 0.235658 px : 0.063814 py : 0.106125 dz2 : 0.005606 d : 0.063365 dxz : 0.004474 dyz : 0.015078 dx2y2 : 0.019924 dxy : 0.018283 f0 : 0.000200 f : 0.001701 f+1 : 0.000066 f-1 : 0.000170 f+2 : 0.000116 f-2 : 0.000244 f+3 : 0.000354 f-3 : 0.000551 16 H s : 0.722425 s : 0.722425 pz : 0.098951 p : 0.241092 px : 0.059319 py : 0.082822 dz2 : 0.020330 d : 0.067965 dxz : 0.014868 dyz : 0.017017 dx2y2 : 0.007412 dxy : 0.008340 f0 : 0.000398 f : 0.001713 f+1 : 0.000190 f-1 : 0.000394 f+2 : 0.000267 f-2 : 0.000333 f+3 : 0.000076 f-3 : 0.000055 17 H s : 0.771654 s : 0.771654 pz : 0.088225 p : 0.233386 px : 0.065174 py : 0.079987 dz2 : 0.016935 d : 0.063406 dxz : 0.012647 dyz : 0.014271 dx2y2 : 0.009791 dxy : 0.009762 f0 : 0.000271 f : 0.001671 f+1 : 0.000215 f-1 : 0.000293 f+2 : 0.000335 f-2 : 0.000311 f+3 : 0.000099 f-3 : 0.000147 18 H s : 0.791054 s : 0.791054 pz : 0.058276 p : 0.242497 px : 0.114019 py : 0.070202 dz2 : 0.005723 d : 0.061871 dxz : 0.019315 dyz : 0.002104 dx2y2 : 0.016464 dxy : 0.018265 f0 : 0.000199 f : 0.001636 f+1 : 0.000217 f-1 : 0.000042 f+2 : 0.000247 f-2 : 0.000129 f+3 : 0.000399 f-3 : 0.000403 19 H s : 0.783529 s : 0.783529 pz : 0.091072 p : 0.251328 px : 0.074972 py : 0.085284 dz2 : 0.017957 d : 0.062278 dxz : 0.012128 dyz : 0.014622 dx2y2 : 0.009154 dxy : 0.008418 f0 : 0.000308 f : 0.001631 f+1 : 0.000198 f-1 : 0.000317 f+2 : 0.000335 f-2 : 0.000283 f+3 : 0.000076 f-3 : 0.000115 20 H s : 0.747885 s : 0.747885 pz : 0.061505 p : 0.234369 px : 0.069244 py : 0.103619 dz2 : 0.005432 d : 0.065916 dxz : 0.004160 dyz : 0.019285 dx2y2 : 0.019748 dxy : 0.017291 f0 : 0.000221 f : 0.001707 f+1 : 0.000068 f-1 : 0.000166 f+2 : 0.000197 f-2 : 0.000215 f+3 : 0.000325 f-3 : 0.000515 21 H s : 0.742620 s : 0.742620 pz : 0.101771 p : 0.238470 px : 0.060256 py : 0.076443 dz2 : 0.022046 d : 0.066792 dxz : 0.016130 dyz : 0.016831 dx2y2 : 0.006387 dxy : 0.005398 f0 : 0.000513 f : 0.001719 f+1 : 0.000262 f-1 : 0.000360 f+2 : 0.000251 f-2 : 0.000256 f+3 : 0.000028 f-3 : 0.000048 22 H s : 0.742637 s : 0.742637 pz : 0.091215 p : 0.238737 px : 0.075373 py : 0.072149 dz2 : 0.020090 d : 0.066809 dxz : 0.014637 dyz : 0.013310 dx2y2 : 0.011512 dxy : 0.007261 f0 : 0.000379 f : 0.001719 f+1 : 0.000309 f-1 : 0.000193 f+2 : 0.000380 f-2 : 0.000260 f+3 : 0.000106 f-3 : 0.000092 23 H s : 0.747808 s : 0.747808 pz : 0.060145 p : 0.234354 px : 0.061114 py : 0.113094 dz2 : 0.005490 d : 0.065925 dxz : 0.000804 dyz : 0.021738 dx2y2 : 0.017563 dxy : 0.020329 f0 : 0.000216 f : 0.001707 f+1 : 0.000049 f-1 : 0.000194 f+2 : 0.000329 f-2 : 0.000046 f+3 : 0.000439 f-3 : 0.000434 ***************************** * 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 6.2702 6.0000 -0.2702 3.9085 3.9085 0.0000 1 C 6.1066 6.0000 -0.1066 3.7548 3.7548 -0.0000 2 C 6.1156 6.0000 -0.1156 3.4845 3.4845 -0.0000 3 C 6.1383 6.0000 -0.1383 3.7706 3.7706 0.0000 4 C 6.1365 6.0000 -0.1365 3.7667 3.7667 0.0000 5 C 6.1200 6.0000 -0.1200 3.4870 3.4870 -0.0000 6 C 6.1068 6.0000 -0.1068 3.7538 3.7538 0.0000 7 C 6.2697 6.0000 -0.2697 3.9083 3.9083 0.0000 8 C 6.1820 6.0000 -0.1820 3.5688 3.5688 0.0000 9 C 6.1866 6.0000 -0.1866 3.5730 3.5730 0.0000 10 H 0.8784 1.0000 0.1216 1.0217 1.0217 -0.0000 11 H 0.9031 1.0000 0.0969 1.0352 1.0352 0.0000 12 H 0.8894 1.0000 0.1106 1.0118 1.0118 -0.0000 13 H 0.8789 1.0000 0.1211 1.0180 1.0180 -0.0000 14 H 0.8893 1.0000 0.1107 1.0259 1.0259 0.0000 15 H 0.8886 1.0000 0.1114 1.0252 1.0252 -0.0000 16 H 0.8782 1.0000 0.1218 1.0179 1.0179 0.0000 17 H 0.8895 1.0000 0.1105 1.0119 1.0119 -0.0000 18 H 0.8787 1.0000 0.1213 1.0216 1.0216 -0.0000 19 H 0.9035 1.0000 0.0965 1.0352 1.0352 0.0000 20 H 0.8557 1.0000 0.1443 0.9906 0.9906 0.0000 21 H 0.8889 1.0000 0.1111 1.0191 1.0191 -0.0000 22 H 0.8907 1.0000 0.1093 1.0195 1.0195 -0.0000 23 H 0.8549 1.0000 0.1451 0.9909 0.9909 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8304 B( 0-C , 10-H ) : 0.9977 B( 0-C , 11-H ) : 1.0068 B( 1-C , 2-C ) : 0.9136 B( 1-C , 12-H ) : 1.0037 B( 2-C , 3-C ) : 0.9242 B( 2-C , 9-C ) : 0.6879 B( 2-C , 13-H ) : 0.9549 B( 3-C , 4-C ) : 1.7772 B( 3-C , 14-H ) : 1.0158 B( 4-C , 5-C ) : 0.9235 B( 4-C , 15-H ) : 1.0155 B( 5-C , 6-C ) : 0.9143 B( 5-C , 8-C ) : 0.6877 B( 5-C , 16-H ) : 0.9543 B( 6-C , 7-C ) : 1.8299 B( 6-C , 17-H ) : 1.0038 B( 7-C , 18-H ) : 0.9976 B( 7-C , 19-H ) : 1.0073 B( 8-C , 9-C ) : 0.8639 B( 8-C , 20-H ) : 1.0028 B( 8-C , 21-H ) : 0.9958 B( 9-C , 22-H ) : 0.9965 B( 9-C , 23-H ) : 1.0035 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 25 sec Total time .... 85.722 sec Sum of individual times .... 81.577 sec ( 95.2%) SCF preparation .... 0.598 sec ( 0.7%) Fock matrix formation .... 73.654 sec ( 85.9%) Startup .... 0.205 sec ( 0.3% of F) Split-RI-J .... 48.398 sec ( 65.7% of F) XC integration .... 28.256 sec ( 38.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.086 sec ( 7.4% of XC) Density eval. .... 10.389 sec ( 36.8% of XC) XC-Functional eval. .... 0.153 sec ( 0.5% of XC) XC-Potential eval. .... 13.351 sec ( 47.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.745 sec ( 0.9%) Total Energy calculation .... 0.371 sec ( 0.4%) Population analysis .... 0.280 sec ( 0.3%) Orbital Transformation .... 0.607 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.737 sec ( 3.2%) SOSCF solution .... 2.585 sec ( 3.0%) Finished LeanSCF after 85.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 149.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 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 ... ( 0.0078, -0.1652, 0.1192) 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 ( 0.4 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 27.3 sec) DFT XC-terms ... done ( 38.5 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 ( 1.1 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 8.0 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 76.4 sec) Property integrals calculated in 76.5 sec Maximum memory used throughout the entire PROPINT-calculation: 320.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.652062728792 ------------------------- -------------------- ************************************************************ * 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 ... 0.007832 -0.165225 0.119174 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 = 1.9112e-01 ( 2.8 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.2233e-03 ( 2.3 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.6913e-05 ( 1.8 sec 3/ 3 done) CP-SCF equations solved in 6.9 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 184.3 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 ... 0.007832 -0.165225 0.119174 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 : -389.6520627287924867 Eh Basis : AO X Y Z Electronic contribution: 0.128269373 -2.041471810 -2.206203920 Nuclear contribution : -0.101873648 2.149011196 2.123449133 ----------------------------------------- Total Dipole Moment : 0.026395724 0.107539386 -0.082754787 ----------------------------------------- Magnitude (a.u.) : 0.138238231 Magnitude (Debye) : 0.351373659 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122842 0.023140 0.020286 Rotational constants in MHz : 3682.712497 693.709613 608.146895 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000376 -0.025741 0.135820 x,y,z [Debye]: 0.000955 -0.065428 0.345227 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.9 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) : 265.120 -7.987 -5.505 -4.803 238.367 15.121 -4.943 14.722 251.050 Paramagnetic contribution to the shielding tensor (ppm): -257.286 -14.366 -51.516 -13.655 -109.840 -74.767 -45.708 -74.278 -196.562 Total shielding tensor (ppm): 7.833 -22.353 -57.021 -18.457 128.527 -59.646 -50.651 -59.556 54.488 Diagonalized sT*s matrix: sDSO 256.633 269.540 228.363 iso= 251.512 sPSO -297.759 -199.764 -66.165 iso= -187.896 --------------- --------------- --------------- Total -41.125 69.776 162.197 iso= 63.616 Orientation: X 0.8259635 -0.5601757 -0.0631470 Y 0.2410903 0.4522769 -0.8586740 Z 0.5095683 0.6940092 0.5086171 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.065 -6.035 -4.261 -4.645 242.027 8.854 1.222 7.137 253.596 Paramagnetic contribution to the shielding tensor (ppm): -278.413 -19.213 -52.290 -15.995 -145.244 -90.379 -56.459 -80.712 -254.534 Total shielding tensor (ppm): -8.348 -25.248 -56.552 -20.640 96.783 -81.525 -55.237 -73.575 -0.939 Diagonalized sT*s matrix: sDSO 269.862 257.962 237.864 iso= 255.229 sPSO -233.680 -346.119 -98.394 iso= -226.064 --------------- --------------- --------------- Total 36.182 -88.157 139.471 iso= 29.165 Orientation: X 0.8139986 0.5791118 -0.0451202 Y -0.3437374 0.4176249 -0.8410910 Z -0.4682424 0.7001564 0.5390084 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.879 -2.824 5.041 -3.640 244.916 0.166 5.813 0.297 235.477 Paramagnetic contribution to the shielding tensor (ppm): -113.062 -1.936 -3.126 2.250 -113.565 -5.969 -11.053 -5.167 -97.358 Total shielding tensor (ppm): 136.817 -4.759 1.915 -1.391 131.351 -5.803 -5.240 -4.869 138.119 Diagonalized sT*s matrix: sDSO 243.570 249.310 237.392 iso= 243.424 sPSO -116.418 -111.229 -96.339 iso= -107.995 --------------- --------------- --------------- Total 127.152 138.081 141.053 iso= 135.429 Orientation: X 0.3380948 0.9410884 -0.0066712 Y 0.8234265 -0.2992412 -0.4821032 Z 0.4556980 -0.1575033 0.8760891 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.845 -5.681 4.977 -2.312 266.002 2.198 5.203 2.890 235.741 Paramagnetic contribution to the shielding tensor (ppm): -222.931 -16.480 -25.229 -30.261 -319.567 -40.257 -29.186 -39.874 -108.878 Total shielding tensor (ppm): 43.914 -22.161 -20.252 -32.573 -53.565 -38.059 -23.984 -36.983 126.863 Diagonalized sT*s matrix: sDSO 270.427 263.376 234.785 iso= 256.196 sPSO -228.062 -325.872 -97.443 iso= -217.126 --------------- --------------- --------------- Total 42.365 -62.496 137.342 iso= 39.070 Orientation: X 0.8513896 0.4894005 -0.1887404 Y -0.5193740 0.8368954 -0.1727910 Z 0.0733919 0.2451393 0.9667059 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.909 3.592 6.468 0.655 264.546 2.544 6.367 4.499 236.292 Paramagnetic contribution to the shielding tensor (ppm): -216.752 5.692 -22.109 18.670 -328.125 -32.383 -18.602 -37.485 -106.838 Total shielding tensor (ppm): 51.157 9.284 -15.641 19.325 -63.578 -29.839 -12.235 -32.986 129.454 Diagonalized sT*s matrix: sDSO 270.351 263.515 234.880 iso= 256.249 sPSO -227.996 -326.248 -97.471 iso= -217.238 --------------- --------------- --------------- Total 42.356 -62.733 137.409 iso= 39.011 Orientation: X 0.9250864 0.3353489 -0.1782030 Y 0.3058522 -0.9360793 -0.1738103 Z 0.2250992 -0.1062858 0.9685214 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 252.745 0.687 0.967 1.485 243.866 1.467 0.254 1.457 233.690 Paramagnetic contribution to the shielding tensor (ppm): -115.021 3.994 -4.450 0.089 -114.043 -6.022 3.411 -5.783 -95.119 Total shielding tensor (ppm): 137.724 4.681 -3.484 1.574 129.822 -4.554 3.665 -4.326 138.572 Diagonalized sT*s matrix: sDSO 243.515 249.315 237.470 iso= 243.433 sPSO -116.365 -111.273 -96.544 iso= -108.061 --------------- --------------- --------------- Total 127.150 138.041 140.926 iso= 135.373 Orientation: X 0.2677255 0.8813437 0.3893024 Y -0.8959323 0.0790865 0.4370934 Z -0.3544410 0.4658097 -0.8107977 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.113 -2.999 10.992 -4.605 241.498 6.881 5.245 6.935 256.886 Paramagnetic contribution to the shielding tensor (ppm): -281.391 75.946 17.376 75.836 -166.133 -82.538 23.751 -73.868 -230.437 Total shielding tensor (ppm): -14.279 72.947 28.368 71.231 75.365 -75.657 28.996 -66.933 26.449 Diagonalized sT*s matrix: sDSO 269.804 257.889 237.804 iso= 255.166 sPSO -233.618 -346.113 -98.230 iso= -225.987 --------------- --------------- --------------- Total 36.186 -88.224 139.574 iso= 29.179 Orientation: X 0.6742331 0.6639870 0.3233126 Y 0.1613093 -0.5596202 0.8128989 Z 0.7206865 -0.4959300 -0.4844217 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.610 -2.923 12.061 -5.997 237.493 12.745 11.551 13.506 256.821 Paramagnetic contribution to the shielding tensor (ppm): -255.289 71.814 9.561 71.427 -128.938 -67.424 3.935 -65.464 -178.635 Total shielding tensor (ppm): 4.320 68.892 21.622 65.429 108.555 -54.679 15.486 -51.957 78.186 Diagonalized sT*s matrix: sDSO 256.561 269.386 227.976 iso= 251.308 sPSO -297.567 -199.616 -65.679 iso= -187.621 --------------- --------------- --------------- Total -41.006 69.770 162.298 iso= 63.687 Orientation: X 0.8690399 0.3930115 -0.3005190 Y -0.4395928 0.3346925 -0.8335101 Z -0.2269976 0.8564595 0.4636262 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.155 0.095 2.093 0.973 242.705 5.585 0.629 2.298 239.860 Paramagnetic contribution to the shielding tensor (ppm): -91.911 -4.095 -4.969 -0.866 -96.252 1.678 3.185 0.569 -84.468 Total shielding tensor (ppm): 158.244 -4.000 -2.876 0.107 146.453 7.263 3.814 2.867 155.391 Diagonalized sT*s matrix: sDSO 239.526 244.766 248.429 iso= 244.240 sPSO -95.628 -87.229 -89.775 iso= -90.877 --------------- --------------- --------------- Total 143.899 157.537 158.654 iso= 153.363 Orientation: X 0.1391299 0.3621651 -0.9216720 Y 0.9061532 0.3288321 0.2659998 Z -0.3994111 0.8721846 0.2824267 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.634 -2.581 2.466 -4.046 243.714 4.688 3.217 1.506 240.603 Paramagnetic contribution to the shielding tensor (ppm): -90.745 2.464 2.869 -1.043 -97.193 0.695 -5.198 2.875 -84.826 Total shielding tensor (ppm): 157.889 -0.116 5.335 -5.089 146.522 5.383 -1.981 4.380 155.776 Diagonalized sT*s matrix: sDSO 239.593 244.405 248.953 iso= 244.317 sPSO -95.831 -86.797 -90.138 iso= -90.922 --------------- --------------- --------------- Total 143.762 157.609 158.815 iso= 153.395 Orientation: X -0.2076608 -0.4706173 0.8575525 Y -0.8971579 0.4410148 0.0247737 Z 0.3898523 0.7642155 0.5137995 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.519 -3.195 2.564 -1.208 13.126 7.354 2.515 6.913 21.036 Paramagnetic contribution to the shielding tensor (ppm): -14.693 2.057 -3.730 -0.526 12.033 -6.970 -4.802 -6.383 4.016 Total shielding tensor (ppm): 27.825 -1.138 -1.166 -1.734 25.160 0.384 -2.287 0.530 25.052 Diagonalized sT*s matrix: sDSO 30.591 8.671 37.418 iso= 25.560 sPSO -6.449 16.019 -8.214 iso= 0.452 --------------- --------------- --------------- Total 24.142 24.691 29.204 iso= 26.012 Orientation: X -0.4979261 0.1263063 -0.8579722 Y -0.3712127 0.8630762 0.3424918 Z -0.7837543 -0.4890258 0.3828616 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.977 -1.215 -1.661 -0.139 30.369 5.307 0.624 5.499 34.138 Paramagnetic contribution to the shielding tensor (ppm): -0.892 -1.741 -1.900 -1.412 -5.707 -4.634 -1.947 -4.752 -9.641 Total shielding tensor (ppm): 29.085 -2.956 -3.561 -1.551 24.662 0.673 -1.323 0.747 24.497 Diagonalized sT*s matrix: sDSO 35.092 26.543 32.848 iso= 31.494 sPSO -11.760 -2.639 -1.841 iso= -5.413 --------------- --------------- --------------- Total 23.332 23.904 31.008 iso= 26.081 Orientation: X -0.5089697 0.1168028 -0.8528229 Y -0.4075643 0.8399575 0.3582775 Z -0.7581828 -0.5299326 0.3799082 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.977 0.856 5.147 0.808 24.455 7.241 4.619 6.278 35.634 Paramagnetic contribution to the shielding tensor (ppm): -3.627 -1.990 -5.825 -2.123 -1.164 -7.077 -4.587 -6.163 -12.173 Total shielding tensor (ppm): 27.350 -1.134 -0.678 -1.315 23.291 0.163 0.032 0.115 23.461 Diagonalized sT*s matrix: sDSO 23.913 37.537 29.616 iso= 30.355 sPSO -0.967 -14.100 -1.897 iso= -5.655 --------------- --------------- --------------- Total 22.946 23.437 27.719 iso= 24.701 Orientation: X 0.2576587 -0.1105658 -0.9598892 Y 0.9614456 -0.0694626 0.2660776 Z -0.0960955 -0.9914384 0.0884054 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.492 2.397 -3.008 0.987 34.929 -9.174 -1.959 -7.807 34.048 Paramagnetic contribution to the shielding tensor (ppm): -2.641 -2.784 2.512 -0.223 -8.821 5.735 1.627 3.894 -2.164 Total shielding tensor (ppm): 26.851 -0.386 -0.496 0.764 26.108 -3.438 -0.332 -3.913 31.883 Diagonalized sT*s matrix: sDSO 28.046 29.136 41.287 iso= 32.823 sPSO -3.725 -2.316 -7.587 iso= -4.542 --------------- --------------- --------------- Total 24.321 26.821 33.700 iso= 28.281 Orientation: X 0.0148955 0.9975106 -0.0689256 Y 0.8972690 -0.0437539 -0.4393108 Z 0.4412329 0.0553011 0.8956871 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.717 5.565 2.953 9.317 40.796 2.431 2.225 2.051 23.876 Paramagnetic contribution to the shielding tensor (ppm): -6.974 -6.405 -2.252 -10.970 -15.761 -1.094 -1.791 -1.895 -0.254 Total shielding tensor (ppm): 26.743 -0.840 0.701 -1.653 25.035 1.337 0.434 0.156 23.622 Diagonalized sT*s matrix: sDSO 27.782 41.338 29.270 iso= 32.796 sPSO -4.784 -16.342 -1.863 iso= -7.663 --------------- --------------- --------------- Total 22.998 24.996 27.407 iso= 25.133 Orientation: X -0.2827234 0.3501102 -0.8930231 Y -0.4906688 0.7471891 0.4482774 Z 0.8242036 0.5649171 -0.0394597 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.142 -3.705 0.350 -7.569 43.926 -0.149 1.098 0.624 23.248 Paramagnetic contribution to the shielding tensor (ppm): -4.067 3.938 0.463 8.178 -19.291 1.861 -0.325 -0.314 0.458 Total shielding tensor (ppm): 27.075 0.233 0.813 0.609 24.635 1.712 0.773 0.310 23.705 Diagonalized sT*s matrix: sDSO 27.780 41.334 29.202 iso= 32.772 sPSO -4.773 -16.333 -1.794 iso= -7.633 --------------- --------------- --------------- Total 23.007 25.001 27.407 iso= 25.138 Orientation: X -0.1178930 -0.3366662 -0.9342147 Y -0.5137555 0.8257620 -0.2327495 Z 0.8497979 0.4525185 -0.2703157 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.319 1.644 -0.937 3.534 34.740 -9.069 -1.834 -8.000 34.305 Paramagnetic contribution to the shielding tensor (ppm): -1.733 -0.258 -0.932 -3.369 -8.785 5.693 -0.276 4.597 -3.007 Total shielding tensor (ppm): 27.586 1.386 -1.869 0.165 25.955 -3.376 -2.110 -3.403 31.298 Diagonalized sT*s matrix: sDSO 27.966 29.124 41.273 iso= 32.788 sPSO -3.665 -2.271 -7.588 iso= -4.508 --------------- --------------- --------------- Total 24.301 26.853 33.685 iso= 28.280 Orientation: X 0.0501533 0.9435212 -0.3274942 Y 0.8919412 -0.1898480 -0.4103641 Z 0.4493613 0.2715245 0.8510869 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.691 -4.652 -4.084 -4.975 25.518 7.357 -3.860 6.327 32.555 Paramagnetic contribution to the shielding tensor (ppm): -5.667 4.715 5.999 5.219 -2.565 -7.229 5.066 -6.155 -8.472 Total shielding tensor (ppm): 27.024 0.063 1.915 0.244 22.953 0.128 1.207 0.172 24.084 Diagonalized sT*s matrix: sDSO 23.314 37.854 29.596 iso= 30.255 sPSO -0.381 -14.432 -1.890 iso= -5.568 --------------- --------------- --------------- Total 22.932 23.422 27.707 iso= 24.687 Orientation: X -0.0270714 0.4041929 0.9142731 Y -0.9866439 -0.1577685 0.0405339 Z 0.1606270 -0.9009646 0.4030654 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.131 -5.898 6.025 -7.921 13.965 5.802 6.036 6.020 22.223 Paramagnetic contribution to the shielding tensor (ppm): -13.215 6.303 -4.169 8.888 10.698 -5.337 -3.092 -5.876 4.246 Total shielding tensor (ppm): 26.916 0.406 1.855 0.967 24.662 0.466 2.944 0.144 26.469 Diagonalized sT*s matrix: sDSO 30.520 8.413 37.386 iso= 25.440 sPSO -6.372 16.273 -8.172 iso= 0.576 --------------- --------------- --------------- Total 24.147 24.686 29.214 iso= 26.016 Orientation: X 0.6268620 -0.2354187 0.7427127 Y -0.4975856 -0.8545012 0.1491182 Z -0.5995437 0.4630396 0.6527953 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.597 -0.550 1.380 -1.370 30.311 4.646 -0.716 5.666 34.381 Paramagnetic contribution to the shielding tensor (ppm): -1.851 2.154 3.289 1.766 -6.382 -4.671 3.285 -4.662 -7.790 Total shielding tensor (ppm): 27.746 1.604 4.669 0.396 23.928 -0.025 2.569 1.005 26.591 Diagonalized sT*s matrix: sDSO 34.912 26.543 32.834 iso= 31.430 sPSO -11.577 -2.606 -1.840 iso= -5.341 --------------- --------------- --------------- Total 23.336 23.936 30.994 iso= 26.089 Orientation: X 0.6248454 -0.2451271 0.7412698 Y -0.5236073 -0.8358349 0.1649708 Z -0.5791403 0.4912155 0.6506180 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.831 6.604 1.456 9.348 42.788 -2.354 0.124 -0.170 28.007 Paramagnetic contribution to the shielding tensor (ppm): 0.804 -4.395 -0.139 -7.595 -10.418 5.626 1.224 2.578 -3.603 Total shielding tensor (ppm): 30.635 2.209 1.318 1.754 32.370 3.272 1.348 2.408 24.404 Diagonalized sT*s matrix: sDSO 30.255 26.022 44.350 iso= 33.542 sPSO -6.825 3.344 -9.736 iso= -4.406 --------------- --------------- --------------- Total 23.430 29.366 34.614 iso= 29.137 Orientation: X -0.0972684 -0.8607164 -0.4997060 Y -0.2889273 0.5048844 -0.8133958 Z 0.9523969 0.0652610 -0.2977937 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.494 1.986 2.054 -0.658 34.715 -6.882 1.181 -9.860 38.560 Paramagnetic contribution to the shielding tensor (ppm): 3.193 -3.863 -0.721 -0.820 -10.002 3.727 1.043 8.178 -4.558 Total shielding tensor (ppm): 30.687 -1.877 1.333 -1.478 24.713 -3.155 2.223 -1.682 34.002 Diagonalized sT*s matrix: sDSO 31.973 27.684 41.112 iso= 33.590 sPSO -8.079 2.276 -5.564 iso= -3.789 --------------- --------------- --------------- Total 23.894 29.960 35.547 iso= 29.801 Orientation: X 0.1910838 -0.8901385 0.4136913 Y 0.9642196 0.0913198 -0.2488800 Z 0.1837595 0.4464462 0.8757387 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.991 2.474 -6.409 4.011 34.011 -4.894 -6.244 -8.640 35.990 Paramagnetic contribution to the shielding tensor (ppm): 1.892 -2.023 3.921 -3.441 -9.933 2.675 3.252 8.100 -3.610 Total shielding tensor (ppm): 32.883 0.451 -2.488 0.571 24.078 -2.219 -2.992 -0.540 32.380 Diagonalized sT*s matrix: sDSO 32.105 27.871 41.016 iso= 33.664 sPSO -8.248 2.082 -5.484 iso= -3.884 --------------- --------------- --------------- Total 23.857 29.953 35.532 iso= 29.781 Orientation: X 0.0081338 0.6869985 -0.7266133 Y -0.9897626 -0.0980121 -0.1037480 Z -0.1424917 0.7200185 0.6791682 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.615 -2.509 -1.993 -4.240 45.511 -4.346 0.017 -1.777 27.565 Paramagnetic contribution to the shielding tensor (ppm): 1.931 0.248 3.429 2.132 -12.050 6.869 1.171 3.355 -3.156 Total shielding tensor (ppm): 29.545 -2.262 1.437 -2.108 33.461 2.523 1.188 1.578 24.408 Diagonalized sT*s matrix: sDSO 30.256 26.099 44.335 iso= 33.563 sPSO -6.816 3.252 -9.711 iso= -4.425 --------------- --------------- --------------- Total 23.440 29.351 34.624 iso= 29.138 Orientation: X -0.2915765 0.8862656 -0.3598839 Y -0.2591706 0.2889629 0.9215916 Z 0.9207680 0.3619857 0.1454392 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 63.616 147.872 1 C 29.165 165.458 2 C 135.429 8.436 3 C 39.070 147.407 4 C 39.011 147.598 5 C 135.373 8.330 6 C 29.179 165.593 7 C 63.687 147.915 8 C 153.363 7.936 9 C 153.395 8.130 10 H 26.012 4.788 11 H 26.081 7.390 12 H 24.701 4.528 13 H 28.281 8.129 14 H 25.133 3.410 15 H 25.138 3.404 16 H 28.280 8.108 17 H 24.687 4.529 18 H 26.016 4.797 19 H 26.089 7.358 20 H 29.137 8.216 21 H 29.801 8.620 22 H 29.781 8.627 23 H 29.138 8.229 NMR shielding tensor and spin rotation calculation done in 4.0 sec Maximum memory used throughout the entire PROP-calculation: 141.6 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 ... 182.858 sec (= 3.048 min) Startup calculation ... 4.323 sec (= 0.072 min) 2.4 % SCF iterations ... 87.867 sec (= 1.464 min) 48.1 % Property integrals ... 77.455 sec (= 1.291 min) 42.4 % SCF Response ... 8.255 sec (= 0.138 min) 4.5 % Property calculations ... 4.958 sec (= 0.083 min) 2.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 3 seconds 630 msec