***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:58:13 2026 * Host name: algochem-pc1 * Process ID: 23793 * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- 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! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831538 0.471754 0.491151 C 3.409389 -0.635586 -0.186110 O 4.190706 -1.462759 -0.631366 C 1.943132 -0.724596 -0.319813 C 1.076805 0.196920 0.175338 C -0.383266 0.177722 0.083464 C -1.103273 -0.858370 -0.561458 C -2.499357 -0.828116 -0.620812 C -3.212312 0.235907 -0.038617 C -2.515879 1.270760 0.604327 C -1.116894 1.240289 0.663839 H 4.809533 0.399303 0.502442 H 1.607338 -1.618686 -0.865903 H 1.510874 1.060058 0.707656 H -0.559402 -1.696886 -1.020930 H -3.041787 -1.641738 -1.125952 H -4.311640 0.255736 -0.087669 H -3.066449 2.106465 1.062208 H -0.569054 2.051823 1.168206 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240557 0.891486 0.928141 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109 3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359 4 C 6.0000 0 12.011 2.034867 0.372125 0.331341 5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724 6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002 7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165 8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976 9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013 10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474 11 H 1.0000 0 1.008 9.088700 0.754573 0.949478 12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278 15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741 16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670 17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364952056272 0.00000000 0.00000000 O 2 1 0 1.221852827453 122.15814113 0.00000000 C 2 1 3 1.475028427644 113.66383850 180.00172667 C 4 2 1 1.358266808100 124.05858370 0.04708837 C 5 4 2 1.463084659246 127.20799731 180.01431643 C 6 5 4 1.416976040234 123.04226176 0.21860806 C 7 6 5 1.397672614344 120.73394800 179.99580996 C 8 7 6 1.406911793461 120.32957553 0.00000000 C 9 8 7 1.403323427523 119.72308268 0.00000000 C 10 9 8 1.400581732785 119.94261192 0.00000000 H 1 2 3 0.980739952335 104.72576778 0.00000000 H 4 2 1 1.100167635697 113.41823865 180.02270367 H 5 4 2 1.103080031969 117.11697449 0.02381825 H 7 6 5 1.100008757093 119.75282197 0.00000000 H 8 7 6 1.100625950714 119.72029338 180.00188438 H 9 8 7 1.100600444998 120.08926145 180.00096634 H 10 9 8 1.100538587277 120.15359724 180.00491277 H 11 10 9 1.101409174397 120.01719070 180.00389635 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579385572287 0.00000000 0.00000000 O 2 1 0 2.308967219843 122.15814113 0.00000000 C 2 1 3 2.787399767996 113.66383850 180.00172667 C 4 2 1 2.566752284104 124.05858370 0.04708837 C 5 4 2 2.764829316716 127.20799731 180.01431643 C 6 5 4 2.677696654370 123.04226176 0.21860806 C 7 6 5 2.641218465992 120.73394800 179.99580996 C 8 7 6 2.658677984225 120.32957553 0.00000000 C 9 8 7 2.651896955334 119.72308268 0.00000000 C 10 9 8 2.646715903136 119.94261192 0.00000000 H 1 2 3 1.853329918509 104.72576778 0.00000000 H 4 2 1 2.079015532872 113.41823865 180.02270367 H 5 4 2 2.084519164219 117.11697449 0.02381825 H 7 6 5 2.078715295821 119.75282197 0.00000000 H 8 7 6 2.079881622735 119.72029338 180.00188438 H 9 8 7 2.079833423917 120.08926145 180.00096634 H 10 9 8 2.079716529766 120.15359724 180.00491277 H 11 10 9 2.081361700998 120.01719070 180.00389635 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 19 Number of basis functions ... 1279 Number of shells ... 395 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 ... 6559 # of shells in Aux-J ... 1477 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6559 # of shells in Aux-JK ... 1477 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6559 # of shells in Aux-C ... 1477 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 395 => 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 ... 78210 Shell pairs after pre-screening ... 49195 Total number of primitive shell pairs ... 149099 Primitive shell pairs kept ... 73543 la=0 lb=0: 6816 shell pairs la=1 lb=0: 11343 shell pairs la=1 lb=1: 4804 shell pairs la=2 lb=0: 6949 shell pairs la=2 lb=1: 5907 shell pairs la=2 lb=2: 1840 shell pairs la=3 lb=0: 3491 shell pairs la=3 lb=1: 2995 shell pairs la=3 lb=2: 1803 shell pairs la=3 lb=3: 477 shell pairs la=4 lb=0: 1046 shell pairs la=4 lb=1: 859 shell pairs la=4 lb=2: 544 shell pairs la=4 lb=3: 276 shell pairs la=4 lb=4: 45 shell pairs Checking whether 4 symmetric matrices of dimension 1279 fit in memory :Max Core in MB = 4096.00 MB in use = 68.08 MB left = 4027.92 MB needed = 24.98 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.439e-06 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.125 sec Total time needed ... 0.311 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 ... 96548 Total number of batches ... 1519 Average number of points per batch ... 63 Average number of grid points per atom ... 5081 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 8.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 149.9 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 .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 6559 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 1279 Nuclear Repulsion ENuc .... 525.7774377094 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 ( 0.4 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 77.996999580 EX = -64.618080263 EC = -2.584533983 EX+EC = -67.202614246 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.3 sec Maximum memory used throughout the entire GUESS-calculation: 123.9 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 -497.5873413621277450 0.00e+00 8.52e-04 4.89e-02 2.83e-01 0.700 6.7 2 -497.7218834462354380 -1.35e-01 5.55e-04 1.89e-02 8.33e-02 0.700 6.7 ***Turning on AO-DIIS*** 3 -497.7635028339326482 -4.16e-02 2.57e-04 7.06e-03 2.38e-02 0.700 6.0 4 -497.7912425396268645 -2.77e-02 4.56e-04 1.54e-02 1.41e-02 0.000 5.6 5 -497.8547724867560191 -6.35e-02 1.18e-04 3.06e-03 6.99e-03 0.000 6.6 6 -497.8554069709415444 -6.34e-04 5.98e-05 1.80e-03 4.58e-03 0.000 5.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -497.8554706166132746 -6.36e-05 2.89e-05 9.19e-04 2.08e-03 6.4 *** Restarting incremental Fock matrix formation *** 8 -497.8554801832734711 -9.57e-06 2.62e-05 7.62e-04 1.44e-04 5.4 9 -497.8554785325535477 1.65e-06 6.90e-06 1.79e-04 3.16e-04 4.9 10 -497.8554814273230704 -2.89e-06 8.13e-06 2.54e-04 1.18e-04 5.1 11 -497.8554805786112638 8.49e-07 2.83e-06 7.88e-05 1.72e-04 4.3 12 -497.8554817357535285 -1.16e-06 3.07e-06 6.66e-05 5.51e-05 4.8 13 -497.8554817550426606 -1.93e-08 1.47e-06 4.97e-05 1.08e-04 4.8 14 -497.8554818653429948 -1.10e-07 1.20e-06 3.79e-05 7.66e-06 4.5 15 -497.8554815550103285 3.10e-07 7.48e-07 1.77e-05 1.27e-05 4.6 16 -497.8554816188473069 -6.38e-08 1.83e-06 5.45e-05 2.81e-06 4.3 17 -497.8554817161557366 -9.73e-08 8.77e-07 2.65e-05 5.13e-06 4.5 18 -497.8554813032244510 4.13e-07 1.80e-06 5.75e-05 1.31e-06 4.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.85548110728553 Eh -13547.33637 eV Components: Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV Electronic Energy : -1023.63291881670818 Eh -27854.46781 eV One Electron Energy: -1717.84331922266961 Eh -46744.89318 eV Two Electron Energy: 694.21040040596142 Eh 18890.42537 eV Virial components: Potential Energy : -993.31311561624420 Eh -27029.42403 eV Kinetic Energy : 495.45763450895862 Eh 13482.08765 eV Virial Ratio : 2.00483966020769 DFT components: N(Alpha) : 39.000037590254 electrons N(Beta) : 39.000037590254 electrons N(Total) : 78.000075180507 electrons E(X) : -65.720682026519 Eh E(C) : -2.586933256790 Eh E(XC) : -68.307615283309 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1293e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7529e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8026e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0826e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3078e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.7141e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.796487 -511.4784 1 2.0000 -18.737207 -509.8653 2 2.0000 -10.010266 -272.3932 3 2.0000 -9.921866 -269.9877 4 2.0000 -9.921513 -269.9781 5 2.0000 -9.911962 -269.7182 6 2.0000 -9.911609 -269.7086 7 2.0000 -9.911398 -269.7029 8 2.0000 -9.910176 -269.6696 9 2.0000 -9.909792 -269.6591 10 2.0000 -9.909576 -269.6533 11 2.0000 -1.012240 -27.5445 12 2.0000 -0.924735 -25.1633 13 2.0000 -0.797960 -21.7136 14 2.0000 -0.741195 -20.1690 15 2.0000 -0.691696 -18.8220 16 2.0000 -0.686013 -18.6674 17 2.0000 -0.605839 -16.4857 18 2.0000 -0.565824 -15.3968 19 2.0000 -0.547659 -14.9026 20 2.0000 -0.522628 -14.2214 21 2.0000 -0.478352 -13.0166 22 2.0000 -0.451041 -12.2734 23 2.0000 -0.433100 -11.7852 24 2.0000 -0.419335 -11.4107 25 2.0000 -0.406867 -11.0714 26 2.0000 -0.400872 -10.9083 27 2.0000 -0.395391 -10.7591 28 2.0000 -0.387020 -10.5314 29 2.0000 -0.354922 -9.6579 30 2.0000 -0.351219 -9.5572 31 2.0000 -0.346152 -9.4193 32 2.0000 -0.323554 -8.8044 33 2.0000 -0.311620 -8.4796 34 2.0000 -0.291313 -7.9270 35 2.0000 -0.281403 -7.6574 36 2.0000 -0.248213 -6.7542 37 2.0000 -0.235426 -6.4063 38 2.0000 -0.225716 -6.1421 39 0.0000 -0.110965 -3.0195 40 0.0000 -0.061633 -1.6771 41 0.0000 -0.034610 -0.9418 42 0.0000 -0.017205 -0.4682 43 0.0000 -0.010628 -0.2892 44 0.0000 -0.000714 -0.0194 45 0.0000 0.013089 0.3562 46 0.0000 0.023360 0.6357 47 0.0000 0.025062 0.6820 48 0.0000 0.032887 0.8949 49 0.0000 0.040893 1.1128 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.362923 1 C : 0.444321 2 O : -0.429992 3 C : -0.159125 4 C : -0.026458 5 C : 0.026964 6 C : -0.106916 7 C : -0.071181 8 C : -0.102953 9 C : -0.096582 10 C : -0.084290 11 H : 0.258699 12 H : 0.097514 13 H : 0.099691 14 H : 0.098833 15 H : 0.099902 16 H : 0.110876 17 H : 0.103088 18 H : 0.100531 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.789875 s : 3.789875 pz : 1.661948 p : 4.535652 px : 1.342438 py : 1.531267 dz2 : 0.006869 d : 0.034669 dxz : 0.002726 dyz : 0.007797 dx2y2 : 0.011422 dxy : 0.005855 f0 : 0.000256 f : 0.002528 f+1 : 0.000289 f-1 : 0.000618 f+2 : 0.000372 f-2 : 0.000371 f+3 : 0.000389 f-3 : 0.000233 g0 : 0.000018 g : 0.000198 g+1 : 0.000006 g-1 : 0.000019 g+2 : 0.000029 g-2 : 0.000011 g+3 : 0.000031 g-3 : 0.000020 g+4 : 0.000040 g-4 : 0.000025 1 C s : 2.986302 s : 2.986302 pz : 0.761629 p : 2.319509 px : 0.836970 py : 0.720909 dz2 : 0.036926 d : 0.228936 dxz : 0.035992 dyz : 0.039281 dx2y2 : 0.080621 dxy : 0.036117 f0 : 0.001411 f : 0.019352 f+1 : 0.001747 f-1 : 0.002904 f+2 : 0.003066 f-2 : 0.002636 f+3 : 0.002946 f-3 : 0.004641 g0 : 0.000139 g : 0.001581 g+1 : 0.000085 g-1 : 0.000106 g+2 : 0.000067 g-2 : 0.000193 g+3 : 0.000276 g-3 : 0.000210 g+4 : 0.000243 g-4 : 0.000262 2 O s : 3.894772 s : 3.894772 pz : 1.444934 p : 4.495618 px : 1.573001 py : 1.477682 dz2 : 0.006339 d : 0.036502 dxz : 0.006686 dyz : 0.006307 dx2y2 : 0.008348 dxy : 0.008821 f0 : 0.000142 f : 0.002889 f+1 : 0.000400 f-1 : 0.000412 f+2 : 0.000287 f-2 : 0.000497 f+3 : 0.000598 f-3 : 0.000554 g0 : 0.000028 g : 0.000211 g+1 : 0.000008 g-1 : 0.000010 g+2 : 0.000001 g-2 : 0.000048 g+3 : 0.000025 g-3 : 0.000029 g+4 : 0.000025 g-4 : 0.000037 3 C s : 3.206057 s : 3.206057 pz : 0.990677 p : 2.853861 px : 0.872633 py : 0.990551 dz2 : 0.011242 d : 0.091073 dxz : 0.016691 dyz : 0.012276 dx2y2 : 0.031606 dxy : 0.019258 f0 : 0.000911 f : 0.007659 f+1 : 0.000785 f-1 : 0.000729 f+2 : 0.001335 f-2 : 0.000887 f+3 : 0.001260 f-3 : 0.001752 g0 : 0.000033 g : 0.000475 g+1 : 0.000030 g-1 : 0.000016 g+2 : 0.000019 g-2 : 0.000050 g+3 : 0.000086 g-3 : 0.000049 g+4 : 0.000095 g-4 : 0.000095 4 C s : 3.194056 s : 3.194056 pz : 0.901073 p : 2.716543 px : 0.876065 py : 0.939405 dz2 : 0.009013 d : 0.107361 dxz : 0.027524 dyz : 0.010807 dx2y2 : 0.027025 dxy : 0.032993 f0 : 0.000913 f : 0.008017 f+1 : 0.000829 f-1 : 0.000732 f+2 : 0.001344 f-2 : 0.000937 f+3 : 0.001307 f-3 : 0.001956 g0 : 0.000031 g : 0.000480 g+1 : 0.000034 g-1 : 0.000016 g+2 : 0.000019 g-2 : 0.000059 g+3 : 0.000095 g-3 : 0.000037 g+4 : 0.000093 g-4 : 0.000096 5 C s : 3.180439 s : 3.180439 pz : 0.916543 p : 2.618473 px : 0.826480 py : 0.875450 dz2 : 0.020341 d : 0.162625 dxz : 0.031241 dyz : 0.018195 dx2y2 : 0.047402 dxy : 0.045446 f0 : 0.000903 f : 0.010961 f+1 : 0.001060 f-1 : 0.001570 f+2 : 0.001941 f-2 : 0.001133 f+3 : 0.001352 f-3 : 0.003004 g0 : 0.000036 g : 0.000537 g+1 : 0.000037 g-1 : 0.000021 g+2 : 0.000023 g-2 : 0.000072 g+3 : 0.000099 g-3 : 0.000049 g+4 : 0.000100 g-4 : 0.000099 6 C s : 3.179460 s : 3.179460 pz : 0.938382 p : 2.809589 px : 0.915508 py : 0.955699 dz2 : 0.011485 d : 0.109032 dxz : 0.025959 dyz : 0.009335 dx2y2 : 0.025713 dxy : 0.036540 f0 : 0.001011 f : 0.008344 f+1 : 0.000734 f-1 : 0.000998 f+2 : 0.001596 f-2 : 0.000807 f+3 : 0.001063 f-3 : 0.002135 g0 : 0.000023 g : 0.000491 g+1 : 0.000046 g-1 : 0.000021 g+2 : 0.000027 g-2 : 0.000040 g+3 : 0.000108 g-3 : 0.000028 g+4 : 0.000097 g-4 : 0.000101 7 C s : 3.150261 s : 3.150261 pz : 0.945543 p : 2.811919 px : 0.917615 py : 0.948761 dz2 : 0.009371 d : 0.100133 dxz : 0.024037 dyz : 0.011355 dx2y2 : 0.021721 dxy : 0.033649 f0 : 0.001007 f : 0.008368 f+1 : 0.000691 f-1 : 0.001017 f+2 : 0.001525 f-2 : 0.000844 f+3 : 0.001026 f-3 : 0.002259 g0 : 0.000028 g : 0.000500 g+1 : 0.000044 g-1 : 0.000019 g+2 : 0.000029 g-2 : 0.000041 g+3 : 0.000109 g-3 : 0.000026 g+4 : 0.000101 g-4 : 0.000104 8 C s : 3.190067 s : 3.190067 pz : 0.920256 p : 2.805376 px : 0.984810 py : 0.900311 dz2 : 0.017839 d : 0.098694 dxz : 0.010971 dyz : 0.017254 dx2y2 : 0.033680 dxy : 0.018950 f0 : 0.000521 f : 0.008322 f+1 : 0.001014 f-1 : 0.001520 f+2 : 0.001204 f-2 : 0.001108 f+3 : 0.001197 f-3 : 0.001758 g0 : 0.000036 g : 0.000493 g+1 : 0.000016 g-1 : 0.000022 g+2 : 0.000025 g-2 : 0.000075 g+3 : 0.000089 g-3 : 0.000047 g+4 : 0.000106 g-4 : 0.000077 9 C s : 3.163842 s : 3.163842 pz : 0.942609 p : 2.823217 px : 0.931665 py : 0.948943 dz2 : 0.010447 d : 0.100672 dxz : 0.024653 dyz : 0.010418 dx2y2 : 0.021031 dxy : 0.034123 f0 : 0.000997 f : 0.008352 f+1 : 0.000706 f-1 : 0.001059 f+2 : 0.001581 f-2 : 0.000802 f+3 : 0.001034 f-3 : 0.002172 g0 : 0.000024 g : 0.000500 g+1 : 0.000046 g-1 : 0.000022 g+2 : 0.000029 g-2 : 0.000041 g+3 : 0.000108 g-3 : 0.000029 g+4 : 0.000100 g-4 : 0.000102 10 C s : 3.158316 s : 3.158316 pz : 0.939263 p : 2.809887 px : 0.922042 py : 0.948582 dz2 : 0.010204 d : 0.107186 dxz : 0.026239 dyz : 0.010162 dx2y2 : 0.023171 dxy : 0.037410 f0 : 0.001011 f : 0.008411 f+1 : 0.000726 f-1 : 0.000973 f+2 : 0.001524 f-2 : 0.000886 f+3 : 0.001058 f-3 : 0.002233 g0 : 0.000027 g : 0.000489 g+1 : 0.000042 g-1 : 0.000019 g+2 : 0.000027 g-2 : 0.000041 g+3 : 0.000107 g-3 : 0.000027 g+4 : 0.000099 g-4 : 0.000101 11 H s : 0.650891 s : 0.650891 pz : 0.031778 p : 0.080861 px : 0.022528 py : 0.026555 dz2 : 0.000510 d : 0.009296 dxz : 0.003710 dyz : 0.000294 dx2y2 : 0.001492 dxy : 0.003291 f0 : 0.000035 f : 0.000252 f+1 : 0.000026 f-1 : 0.000006 f+2 : 0.000059 f-2 : 0.000002 f+3 : 0.000044 f-3 : 0.000081 12 H s : 0.851248 s : 0.851248 pz : 0.016647 p : 0.047158 px : 0.015077 py : 0.015433 dz2 : 0.000964 d : 0.004049 dxz : 0.000440 dyz : 0.000751 dx2y2 : 0.000941 dxy : 0.000952 f0 : 0.000001 f : 0.000031 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000006 13 H s : 0.850496 s : 0.850496 pz : 0.014740 p : 0.045686 px : 0.016542 py : 0.014404 dz2 : 0.000858 d : 0.004098 dxz : 0.000512 dyz : 0.000676 dx2y2 : 0.001144 dxy : 0.000909 f0 : 0.000000 f : 0.000029 f+1 : 0.000002 f-1 : 0.000010 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000007 14 H s : 0.850705 s : 0.850705 pz : 0.016326 p : 0.046531 px : 0.016006 py : 0.014199 dz2 : 0.000705 d : 0.003902 dxz : 0.000509 dyz : 0.000746 dx2y2 : 0.001226 dxy : 0.000717 f0 : 0.000000 f : 0.000028 f+1 : 0.000003 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000007 15 H s : 0.853573 s : 0.853573 pz : 0.016643 p : 0.042775 px : 0.011760 py : 0.014372 dz2 : 0.000764 d : 0.003723 dxz : 0.000495 dyz : 0.000684 dx2y2 : 0.001117 dxy : 0.000663 f0 : 0.000000 f : 0.000027 f+1 : 0.000004 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000006 16 H s : 0.843390 s : 0.843390 pz : 0.016037 p : 0.042016 px : 0.013104 py : 0.012875 dz2 : 0.000197 d : 0.003692 dxz : 0.001447 dyz : 0.000052 dx2y2 : 0.000478 dxy : 0.001518 f0 : 0.000005 f : 0.000026 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000011 17 H s : 0.850733 s : 0.850733 pz : 0.016555 p : 0.042431 px : 0.011580 py : 0.014296 dz2 : 0.000686 d : 0.003721 dxz : 0.000472 dyz : 0.000738 dx2y2 : 0.001155 dxy : 0.000671 f0 : 0.000000 f : 0.000027 f+1 : 0.000003 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000007 18 H s : 0.852087 s : 0.852087 pz : 0.016482 p : 0.043567 px : 0.013322 py : 0.013763 dz2 : 0.000780 d : 0.003787 dxz : 0.000494 dyz : 0.000668 dx2y2 : 0.001171 dxy : 0.000674 f0 : 0.000000 f : 0.000028 f+1 : 0.000004 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000006 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.581047 1 C : -0.598943 2 O : 0.226970 3 C : 0.111465 4 C : 0.124602 5 C : -0.093740 6 C : 0.122475 7 C : 0.098609 8 C : 0.101736 9 C : 0.096780 10 C : 0.117982 11 H : -0.328282 12 H : -0.082578 13 H : -0.073684 14 H : -0.080657 15 H : -0.081642 16 H : -0.082673 17 H : -0.082155 18 H : -0.077312 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.064896 s : 3.064896 pz : 1.453198 p : 4.167675 px : 1.292217 py : 1.422260 dz2 : 0.026611 d : 0.168021 dxz : 0.016816 dyz : 0.035947 dx2y2 : 0.052426 dxy : 0.036221 f0 : 0.000921 f : 0.017276 f+1 : 0.001085 f-1 : 0.002741 f+2 : 0.003146 f-2 : 0.002284 f+3 : 0.003436 f-3 : 0.003662 g0 : 0.000094 g : 0.001085 g+1 : 0.000105 g-1 : 0.000105 g+2 : 0.000132 g-2 : 0.000060 g+3 : 0.000124 g-3 : 0.000231 g+4 : 0.000169 g-4 : 0.000065 1 C s : 2.613514 s : 2.613514 pz : 0.754746 p : 2.594837 px : 0.974476 py : 0.865615 dz2 : 0.161871 d : 1.184687 dxz : 0.176326 dyz : 0.217689 dx2y2 : 0.353277 dxy : 0.275524 f0 : 0.013164 f : 0.191307 f+1 : 0.017729 f-1 : 0.018215 f+2 : 0.029200 f-2 : 0.028774 f+3 : 0.033624 f-3 : 0.050602 g0 : 0.002146 g : 0.014598 g+1 : 0.000976 g-1 : 0.001314 g+2 : 0.000658 g-2 : 0.001627 g+3 : 0.002026 g-3 : 0.002369 g+4 : 0.001457 g-4 : 0.002025 2 O s : 3.287637 s : 3.287637 pz : 1.348598 p : 4.326924 px : 1.525035 py : 1.453291 dz2 : 0.018081 d : 0.140046 dxz : 0.019526 dyz : 0.025481 dx2y2 : 0.040189 dxy : 0.036771 f0 : 0.001126 f : 0.016812 f+1 : 0.001580 f-1 : 0.001743 f+2 : 0.002100 f-2 : 0.002898 f+3 : 0.003223 f-3 : 0.004142 g0 : 0.000141 g : 0.001610 g+1 : 0.000075 g-1 : 0.000092 g+2 : 0.000011 g-2 : 0.000244 g+3 : 0.000264 g-3 : 0.000224 g+4 : 0.000201 g-4 : 0.000358 3 C s : 2.608898 s : 2.608898 pz : 0.847739 p : 2.754127 px : 0.964400 py : 0.941987 dz2 : 0.045614 d : 0.476620 dxz : 0.082116 dyz : 0.065085 dx2y2 : 0.161879 dxy : 0.121927 f0 : 0.004124 f : 0.046395 f+1 : 0.005496 f-1 : 0.001870 f+2 : 0.007625 f-2 : 0.004897 f+3 : 0.009099 f-3 : 0.013284 g0 : 0.000316 g : 0.002496 g+1 : 0.000299 g-1 : 0.000122 g+2 : 0.000116 g-2 : 0.000206 g+3 : 0.000348 g-3 : 0.000270 g+4 : 0.000318 g-4 : 0.000501 4 C s : 2.601843 s : 2.601843 pz : 0.794810 p : 2.695374 px : 0.977291 py : 0.923274 dz2 : 0.046378 d : 0.526276 dxz : 0.114852 dyz : 0.061048 dx2y2 : 0.154779 dxy : 0.149218 f0 : 0.004195 f : 0.049345 f+1 : 0.005945 f-1 : 0.002140 f+2 : 0.007934 f-2 : 0.005326 f+3 : 0.008799 f-3 : 0.015006 g0 : 0.000314 g : 0.002561 g+1 : 0.000354 g-1 : 0.000111 g+2 : 0.000099 g-2 : 0.000268 g+3 : 0.000364 g-3 : 0.000217 g+4 : 0.000285 g-4 : 0.000549 5 C s : 2.590824 s : 2.590824 pz : 0.841716 p : 2.752518 px : 0.965254 py : 0.945548 dz2 : 0.088446 d : 0.679021 dxz : 0.119332 dyz : 0.097615 dx2y2 : 0.193963 dxy : 0.179665 f0 : 0.004863 f : 0.068201 f+1 : 0.006940 f-1 : 0.005627 f+2 : 0.012296 f-2 : 0.007334 f+3 : 0.009143 f-3 : 0.021996 g0 : 0.000396 g : 0.003177 g+1 : 0.000350 g-1 : 0.000160 g+2 : 0.000131 g-2 : 0.000328 g+3 : 0.000426 g-3 : 0.000472 g+4 : 0.000432 g-4 : 0.000482 6 C s : 2.594145 s : 2.594145 pz : 0.815763 p : 2.715665 px : 0.988806 py : 0.911096 dz2 : 0.051556 d : 0.514333 dxz : 0.109132 dyz : 0.058055 dx2y2 : 0.131474 dxy : 0.164116 f0 : 0.004766 f : 0.050893 f+1 : 0.004472 f-1 : 0.003713 f+2 : 0.009699 f-2 : 0.004661 f+3 : 0.007400 f-3 : 0.016181 g0 : 0.000252 g : 0.002488 g+1 : 0.000354 g-1 : 0.000143 g+2 : 0.000135 g-2 : 0.000245 g+3 : 0.000372 g-3 : 0.000253 g+4 : 0.000278 g-4 : 0.000455 7 C s : 2.601825 s : 2.601825 pz : 0.821931 p : 2.727741 px : 0.986405 py : 0.919404 dz2 : 0.047194 d : 0.518651 dxz : 0.108371 dyz : 0.060904 dx2y2 : 0.135995 dxy : 0.166186 f0 : 0.004597 f : 0.050677 f+1 : 0.004581 f-1 : 0.003636 f+2 : 0.009528 f-2 : 0.004399 f+3 : 0.007159 f-3 : 0.016778 g0 : 0.000263 g : 0.002498 g+1 : 0.000350 g-1 : 0.000129 g+2 : 0.000151 g-2 : 0.000241 g+3 : 0.000366 g-3 : 0.000237 g+4 : 0.000299 g-4 : 0.000461 8 C s : 2.603919 s : 2.603919 pz : 0.823546 p : 2.722583 px : 0.961578 py : 0.937459 dz2 : 0.078517 d : 0.518774 dxz : 0.053809 dyz : 0.097565 dx2y2 : 0.175645 dxy : 0.113237 f0 : 0.002627 f : 0.050516 f+1 : 0.005893 f-1 : 0.005280 f+2 : 0.007907 f-2 : 0.007364 f+3 : 0.007566 f-3 : 0.013880 g0 : 0.000371 g : 0.002472 g+1 : 0.000193 g-1 : 0.000161 g+2 : 0.000097 g-2 : 0.000295 g+3 : 0.000306 g-3 : 0.000502 g+4 : 0.000351 g-4 : 0.000194 9 C s : 2.602096 s : 2.602096 pz : 0.825088 p : 2.731202 px : 0.986063 py : 0.920052 dz2 : 0.051297 d : 0.516828 dxz : 0.108887 dyz : 0.058305 dx2y2 : 0.134714 dxy : 0.163625 f0 : 0.004704 f : 0.050598 f+1 : 0.004356 f-1 : 0.003791 f+2 : 0.009871 f-2 : 0.004433 f+3 : 0.007259 f-3 : 0.016183 g0 : 0.000261 g : 0.002496 g+1 : 0.000347 g-1 : 0.000150 g+2 : 0.000144 g-2 : 0.000228 g+3 : 0.000372 g-3 : 0.000273 g+4 : 0.000278 g-4 : 0.000443 10 C s : 2.596429 s : 2.596429 pz : 0.813178 p : 2.712662 px : 0.989973 py : 0.909512 dz2 : 0.047657 d : 0.519495 dxz : 0.110405 dyz : 0.060298 dx2y2 : 0.134886 dxy : 0.166250 f0 : 0.004635 f : 0.050942 f+1 : 0.004738 f-1 : 0.003528 f+2 : 0.009297 f-2 : 0.004681 f+3 : 0.007315 f-3 : 0.016749 g0 : 0.000258 g : 0.002491 g+1 : 0.000356 g-1 : 0.000125 g+2 : 0.000141 g-2 : 0.000254 g+3 : 0.000360 g-3 : 0.000223 g+4 : 0.000306 g-4 : 0.000467 11 H s : 0.677159 s : 0.677159 pz : 0.119025 p : 0.459485 px : 0.226461 py : 0.113999 dz2 : 0.014700 d : 0.181334 dxz : 0.060933 dyz : 0.001486 dx2y2 : 0.043435 dxy : 0.060780 f0 : 0.001367 f : 0.010304 f+1 : 0.001197 f-1 : 0.000216 f+2 : 0.002262 f-2 : 0.000043 f+3 : 0.002015 f-3 : 0.003204 12 H s : 0.784828 s : 0.784828 pz : 0.076129 p : 0.235233 px : 0.062454 py : 0.096649 dz2 : 0.011703 d : 0.060854 dxz : 0.006515 dyz : 0.013987 dx2y2 : 0.013983 dxy : 0.014667 f0 : 0.000092 f : 0.001662 f+1 : 0.000056 f-1 : 0.000436 f+2 : 0.000261 f-2 : 0.000272 f+3 : 0.000231 f-3 : 0.000315 13 H s : 0.774490 s : 0.774490 pz : 0.070641 p : 0.236763 px : 0.071727 py : 0.094396 dz2 : 0.010429 d : 0.060798 dxz : 0.007009 dyz : 0.013416 dx2y2 : 0.015887 dxy : 0.014058 f0 : 0.000089 f : 0.001634 f+1 : 0.000078 f-1 : 0.000355 f+2 : 0.000276 f-2 : 0.000264 f+3 : 0.000208 f-3 : 0.000364 14 H s : 0.785922 s : 0.785922 pz : 0.070330 p : 0.233619 px : 0.073949 py : 0.089341 dz2 : 0.009315 d : 0.059471 dxz : 0.007359 dyz : 0.012468 dx2y2 : 0.017133 dxy : 0.013196 f0 : 0.000085 f : 0.001644 f+1 : 0.000133 f-1 : 0.000300 f+2 : 0.000239 f-2 : 0.000253 f+3 : 0.000230 f-3 : 0.000405 15 H s : 0.795621 s : 0.795621 pz : 0.073245 p : 0.225737 px : 0.065056 py : 0.087436 dz2 : 0.010039 d : 0.058654 dxz : 0.007756 dyz : 0.012000 dx2y2 : 0.016276 dxy : 0.012583 f0 : 0.000082 f : 0.001630 f+1 : 0.000140 f-1 : 0.000306 f+2 : 0.000263 f-2 : 0.000251 f+3 : 0.000219 f-3 : 0.000368 16 H s : 0.796631 s : 0.796631 pz : 0.060294 p : 0.225915 px : 0.111916 py : 0.053705 dz2 : 0.004471 d : 0.058499 dxz : 0.019394 dyz : 0.000215 dx2y2 : 0.013266 dxy : 0.021153 f0 : 0.000208 f : 0.001628 f+1 : 0.000165 f-1 : 0.000037 f+2 : 0.000353 f-2 : 0.000009 f+3 : 0.000283 f-3 : 0.000574 17 H s : 0.795860 s : 0.795860 pz : 0.071159 p : 0.226011 px : 0.065585 py : 0.089266 dz2 : 0.009238 d : 0.058654 dxz : 0.007228 dyz : 0.012287 dx2y2 : 0.016846 dxy : 0.013054 f0 : 0.000084 f : 0.001631 f+1 : 0.000132 f-1 : 0.000295 f+2 : 0.000233 f-2 : 0.000252 f+3 : 0.000232 f-3 : 0.000402 18 H s : 0.788771 s : 0.788771 pz : 0.073275 p : 0.227717 px : 0.067257 py : 0.087185 dz2 : 0.010046 d : 0.059187 dxz : 0.007806 dyz : 0.012075 dx2y2 : 0.016726 dxy : 0.012533 f0 : 0.000082 f : 0.001638 f+1 : 0.000142 f-1 : 0.000304 f+2 : 0.000267 f-2 : 0.000251 f+3 : 0.000220 f-3 : 0.000372 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.3629 8.0000 -0.3629 2.1155 2.1155 0.0000 1 C 5.5557 6.0000 0.4443 4.0868 4.0868 0.0000 2 O 8.4300 8.0000 -0.4300 2.0474 2.0474 -0.0000 3 C 6.1591 6.0000 -0.1591 3.9442 3.9442 0.0000 4 C 6.0265 6.0000 -0.0265 3.9389 3.9389 -0.0000 5 C 5.9730 6.0000 0.0270 3.9556 3.9556 -0.0000 6 C 6.1069 6.0000 -0.1069 3.9698 3.9698 -0.0000 7 C 6.0712 6.0000 -0.0712 3.9799 3.9799 -0.0000 8 C 6.1030 6.0000 -0.1030 3.9823 3.9823 -0.0000 9 C 6.0966 6.0000 -0.0966 3.9992 3.9992 -0.0000 10 C 6.0843 6.0000 -0.0843 3.9999 3.9999 -0.0000 11 H 0.7413 1.0000 0.2587 1.0304 1.0304 -0.0000 12 H 0.9025 1.0000 0.0975 1.0508 1.0508 0.0000 13 H 0.9003 1.0000 0.0997 1.0387 1.0387 -0.0000 14 H 0.9012 1.0000 0.0988 1.0359 1.0359 -0.0000 15 H 0.9001 1.0000 0.0999 1.0236 1.0236 -0.0000 16 H 0.8891 1.0000 0.1109 1.0172 1.0172 -0.0000 17 H 0.8969 1.0000 0.1031 1.0187 1.0187 -0.0000 18 H 0.8995 1.0000 0.1005 1.0276 1.0276 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1119 B( 0-O , 11-H ) : 0.9324 B( 1-C , 2-O ) : 1.8281 B( 1-C , 3-C ) : 1.0666 B( 3-C , 4-C ) : 1.6920 B( 3-C , 12-H ) : 0.9939 B( 4-C , 5-C ) : 1.0769 B( 4-C , 13-H ) : 0.9888 B( 5-C , 6-C ) : 1.3347 B( 5-C , 10-C ) : 1.3501 B( 6-C , 7-C ) : 1.4463 B( 6-C , 14-H ) : 0.9900 B( 7-C , 8-C ) : 1.3905 B( 7-C , 15-H ) : 0.9847 B( 8-C , 9-C ) : 1.4145 B( 8-C , 16-H ) : 0.9803 B( 9-C , 10-C ) : 1.4297 B( 9-C , 17-H ) : 0.9796 B( 10-C , 18-H ) : 0.9902 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 40 sec Total time .... 100.605 sec Sum of individual times .... 96.599 sec ( 96.0%) SCF preparation .... 0.720 sec ( 0.7%) Fock matrix formation .... 85.362 sec ( 84.8%) Startup .... 0.256 sec ( 0.3% of F) Split-RI-J .... 72.119 sec ( 84.5% of F) XC integration .... 15.681 sec ( 18.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.065 sec ( 13.2% of XC) Density eval. .... 4.727 sec ( 30.1% of XC) XC-Functional eval. .... 0.081 sec ( 0.5% of XC) XC-Potential eval. .... 6.925 sec ( 44.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.015 sec ( 1.0%) Total Energy calculation .... 0.432 sec ( 0.4%) Population analysis .... 0.342 sec ( 0.3%) Orbital Transformation .... 0.905 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.453 sec ( 4.4%) SOSCF solution .... 3.370 sec ( 3.3%) Finished LeanSCF after 100.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 160.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 19 Number of basis functions ... 1279 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 ... NO 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 ... YES ( 8 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 8 nuclei) Geometric perturbations ... NO ( 19 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.9162, -0.1790, -0.0549) 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 ... Nucleus-Orbit integrals done ( 2.5 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.5 sec) Property integrals calculated in 5.2 sec Maximum memory used throughout the entire PROPINT-calculation: 166.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.855481107286 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 19 Number of basis functions ... 1279 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.916160 -0.178968 -0.054855 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 57 perturbations) Nucleus-orbit perturbations ... YES ( 15 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 15 Total number of triplet perturbations ... 35 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1279 Dimension of the CPSCF-problem ... 48360 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 15 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.3145e-17 ( 0.9 sec 15/ 15 done) CP-SCF equations solved in 0.9 sec Response densities calculated in 0.6 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1279 Dimension of the CPSCF-problem ... 48360 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 35 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5194e-01 ( 11.3 sec 0/ 35 done) ITERATION 1: ||err||_max = 8.6700e-02 ( 12.0 sec 0/ 35 done) ITERATION 2: ||err||_max = 2.3046e-02 ( 12.5 sec 0/ 35 done) ITERATION 3: ||err||_max = 3.4032e-03 ( 12.3 sec 1/ 35 done) ITERATION 4: ||err||_max = 6.9591e-04 ( 12.2 sec 12/ 35 done) ITERATION 5: ||err||_max = 1.2801e-04 ( 8.4 sec 32/ 35 done) ITERATION 6: ||err||_max = 1.7016e-05 ( 1.3 sec 35/ 35 done) CP-SCF equations solved in 70.0 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1008.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 19 Number of basis functions ... 1279 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 ... 0.916160 -0.178968 -0.054855 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 ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 8 nuclei, 17 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 : -497.8554811072855273 Eh Basis : AO X Y Z Electronic contribution: 5.841075533 -0.919091062 -0.218673180 Nuclear contribution : -6.931150420 1.558390694 0.535686711 ----------------------------------------- Total Dipole Moment : -1.090074887 0.639299632 0.317013531 ----------------------------------------- Magnitude (a.u.) : 1.302867935 Magnitude (Debye) : 3.311627112 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.120794 0.015722 0.013911 Rotational constants in MHz : 3621.312703 471.324548 417.045395 Dipole components along the rotational axes: x,y,z [a.u.] : -1.177769 0.557066 0.001724 x,y,z [Debye]: -2.993650 1.415950 0.004382 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 17 ---- Number of nuclear pairs to calculate DSO terms: 17 Number of nuclear pairs to calculate PSO terms: 17 Number of nuclear pairs to calculate FC terms: 17 Number of nuclear pairs to calculate SD terms: 17 Number of nuclear pairs to calculate SD/FC terms: 17 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 1.2 sec) Processing SD/FC nuclear pairs ... done ( 2.3 sec) ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0248 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8618 1.3446 0.9579 3.3691 -2.9524 0.7022 2.1523 0.5898 -3.3586 Paramagnetic contribution to J (Hz): 0.9199 -1.1192 -0.8137 -3.2287 2.8717 -0.6574 -2.0583 -0.5404 3.2496 Fermi-contact contribution to J (Hz): 2.3097 0.0000 0.0000 0.0000 2.3097 0.0000 0.0000 0.0000 2.3097 Spin-dipolar contribution to J (Hz): 0.0204 -0.0487 -0.0292 0.0162 0.0086 -0.0100 0.0091 -0.0136 0.0195 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1418 -0.1092 -0.0898 -0.1092 -0.0391 -0.2131 -0.0898 -0.2131 0.1809 Total spin-spin coupling tensor J (Hz): 2.2463 0.0673 0.0252 0.0473 2.1984 -0.1784 0.0132 -0.1773 2.4012 Diagonalized JT*J matrix: J[11,12](DSO) -4.071 0.724 -3.826 iso= -2.391 J[11,12](PSO) 3.900 -0.541 3.683 iso= 2.347 J[11,12](FC) 2.310 2.310 2.310 iso= 2.310 J[11,12](SD) 0.015 0.006 0.027 iso= 0.016 J[11,12](SD/FC) -0.079 -0.233 0.312 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 2.075 2.266 2.505 iso= 2.282 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3704 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3014 0.0901 0.3065 -2.9680 -3.6462 -0.3856 -1.4923 -0.2155 -3.4824 Paramagnetic contribution to J (Hz): -0.8634 -0.2397 -0.3592 2.8325 3.4603 0.3839 1.4479 0.2131 3.2826 Fermi-contact contribution to J (Hz): -0.0402 0.0000 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0000 -0.0402 Spin-dipolar contribution to J (Hz): -0.1244 0.0419 0.0191 -0.0023 -0.0234 0.0047 -0.0064 0.0071 -0.0274 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4982 0.1671 0.0509 0.1671 0.1961 -0.0772 0.0509 -0.0772 0.3021 Total spin-spin coupling tensor J (Hz): -0.2248 0.0594 0.0173 0.0293 -0.0533 -0.0742 0.0000 -0.0725 0.0347 Diagonalized JT*J matrix: J[11,13](DSO) -3.272 -4.258 1.703 iso= -1.942 J[11,13](PSO) 3.076 4.045 -1.241 iso= 1.960 J[11,13](FC) -0.040 -0.040 -0.040 iso= -0.040 J[11,13](SD) -0.031 -0.018 -0.126 iso= -0.058 J[11,13](SD/FC) 0.344 0.189 -0.534 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 0.077 -0.083 -0.238 iso= -0.081 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.3489 0.5215 0.2114 0.4859 0.8044 3.2228 0.1906 3.2209 -2.7036 Paramagnetic contribution to J (Hz): 5.8741 -0.8342 -0.4063 -0.9285 -1.0161 -3.2077 -0.4625 -3.1993 2.4232 Fermi-contact contribution to J (Hz): 17.3758 0.0000 0.0000 0.0000 17.3758 0.0000 0.0000 0.0000 17.3758 Spin-dipolar contribution to J (Hz): 0.3965 -0.0630 -0.0123 -0.0159 0.1528 0.1190 0.0153 0.1165 0.0179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5691 0.8986 0.4709 0.8986 0.1556 -0.1329 0.4709 -0.1329 0.4137 Total spin-spin coupling tensor J (Hz): 16.7285 0.5228 0.2636 0.4401 17.4726 0.0012 0.2143 0.0052 17.5270 Diagonalized JT*J matrix: J[12,13](DSO) -4.891 -4.614 1.257 iso= -2.749 J[12,13](PSO) 4.832 4.336 -1.887 iso= 2.427 J[12,13](FC) 17.376 17.376 17.376 iso= 17.376 J[12,13](SD) 0.388 -0.051 0.231 iso= 0.189 J[12,13](SD/FC) -1.255 0.466 0.789 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 16.450 17.512 17.766 iso= 17.243 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1737 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6398 -2.2690 -1.3692 2.4635 2.5685 -0.7661 1.4068 -1.0045 3.5663 Paramagnetic contribution to J (Hz): -2.4835 2.3541 1.5061 -2.3987 -3.2155 0.7198 -1.2818 0.9588 -4.1487 Fermi-contact contribution to J (Hz): -0.1395 0.0000 0.0000 0.0000 -0.1395 0.0000 0.0000 0.0000 -0.1395 Spin-dipolar contribution to J (Hz): -0.0506 0.2407 0.1366 -0.2353 -0.0575 -0.0579 -0.1425 -0.0316 -0.0076 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.1083 0.0540 0.1099 0.0540 -0.5722 -0.0214 0.1099 -0.0214 -0.5362 Total spin-spin coupling tensor J (Hz): 2.0746 0.3799 0.3834 -0.1165 -1.4162 -0.1257 0.0924 -0.0987 -1.2656 Diagonalized JT*J matrix: J[12,14](DSO) 4.086 2.274 3.415 iso= 3.258 J[12,14](PSO) -4.648 -2.706 -2.494 iso= -3.283 J[12,14](FC) -0.139 -0.139 -0.139 iso= -0.139 J[12,14](SD) 0.019 -0.078 -0.056 iso= -0.039 J[12,14](SD/FC) -0.529 -0.346 0.876 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -1.212 -0.996 1.601 iso= -0.202 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6564 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8287 -1.0842 -0.5833 1.0895 -0.6778 -0.2001 0.6950 -0.3153 -0.3873 Paramagnetic contribution to J (Hz): -0.6986 1.0866 0.5943 -1.0763 0.6342 0.2036 -0.6777 0.3183 0.3416 Fermi-contact contribution to J (Hz): 0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0003 Spin-dipolar contribution to J (Hz): -0.0183 0.0176 0.0090 0.0054 -0.0030 -0.0055 0.0017 -0.0049 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0250 -0.0141 -0.0067 -0.0141 -0.0176 -0.0108 -0.0067 -0.0108 -0.0071 Total spin-spin coupling tensor J (Hz): 0.1370 0.0060 0.0132 0.0046 -0.0639 -0.0128 0.0121 -0.0127 -0.0486 Diagonalized JT*J matrix: J[12,15](DSO) -0.239 -0.825 0.828 iso= -0.079 J[12,15](PSO) 0.190 0.783 -0.696 iso= 0.092 J[12,15](FC) 0.000 0.000 0.000 iso= 0.000 J[12,15](SD) 0.007 -0.007 -0.017 iso= -0.006 J[12,15](SD/FC) -0.000 -0.022 0.023 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.042 -0.072 0.138 iso= 0.008 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7273 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3791 -0.6204 -0.4038 -0.8586 0.3089 1.1373 -0.5388 1.1424 -1.0588 Paramagnetic contribution to J (Hz): 2.3642 0.5576 0.3691 0.8345 -0.2114 -1.0510 0.5269 -1.0579 1.0556 Fermi-contact contribution to J (Hz): 0.2412 0.0000 0.0000 0.0000 0.2412 0.0000 0.0000 0.0000 0.2412 Spin-dipolar contribution to J (Hz): 0.0636 0.0045 0.0060 0.0111 0.0592 0.0316 0.0096 0.0314 0.0251 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2154 0.1918 0.0956 0.1918 0.1098 0.0251 0.0956 0.0251 0.1055 Total spin-spin coupling tensor J (Hz): 0.0745 0.1335 0.0669 0.1788 0.5077 0.1430 0.0933 0.1410 0.3686 Diagonalized JT*J matrix: J[12,18](DSO) -1.475 -1.702 0.048 iso= -1.043 J[12,18](PSO) 1.509 1.650 0.050 iso= 1.069 J[12,18](FC) 0.241 0.241 0.241 iso= 0.241 J[12,18](SD) 0.059 0.006 0.083 iso= 0.049 J[12,18](SD/FC) -0.312 0.085 0.226 iso= -0.000 --------------- --------------- --------------- --------------- J[12,18](Total) 0.022 0.281 0.649 iso= 0.317 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8568 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9059 1.2622 0.7210 2.2705 -0.0395 1.5699 1.3041 1.5045 -1.5405 Paramagnetic contribution to J (Hz): 2.8111 -1.1055 -0.6281 -2.2078 0.0837 -1.4738 -1.2665 -1.4033 1.4881 Fermi-contact contribution to J (Hz): -0.4472 0.0000 0.0000 0.0000 -0.4472 0.0000 0.0000 0.0000 -0.4472 Spin-dipolar contribution to J (Hz): -0.0155 -0.0910 -0.0544 0.0334 -0.0009 -0.0016 0.0184 -0.0083 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0495 -0.1465 -0.1033 -0.1465 -0.0908 -0.2222 -0.1033 -0.2222 0.1405 Total spin-spin coupling tensor J (Hz): -0.6069 -0.0808 -0.0648 -0.0504 -0.4947 -0.1277 -0.0474 -0.1294 -0.3580 Diagonalized JT*J matrix: J[13,14](DSO) -2.497 -2.663 0.674 iso= -1.495 J[13,14](PSO) 2.383 2.561 -0.561 iso= 1.461 J[13,14](FC) -0.447 -0.447 -0.447 iso= -0.447 J[13,14](SD) 0.005 0.024 -0.045 iso= -0.005 J[13,14](SD/FC) 0.276 0.023 -0.298 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -0.280 -0.503 -0.677 iso= -0.487 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7088 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7331 0.6846 0.5025 -1.5006 -1.3632 -0.2846 -0.7793 -0.1608 -1.1616 Paramagnetic contribution to J (Hz): -0.5977 -0.7151 -0.5100 1.4477 1.3339 0.2934 0.7588 0.1709 1.1170 Fermi-contact contribution to J (Hz): 0.0733 0.0000 0.0000 0.0000 0.0733 0.0000 0.0000 0.0000 0.0733 Spin-dipolar contribution to J (Hz): -0.0022 0.0044 0.0017 -0.0108 0.0035 -0.0066 -0.0072 -0.0057 0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0742 0.0041 -0.0056 0.0041 0.0207 -0.0293 -0.0056 -0.0293 0.0533 Total spin-spin coupling tensor J (Hz): 0.1322 -0.0221 -0.0114 -0.0596 0.0682 -0.0271 -0.0333 -0.0250 0.0918 Diagonalized JT*J matrix: J[13,17](DSO) -1.541 -1.023 0.773 iso= -0.597 J[13,17](PSO) 1.506 0.974 -0.627 iso= 0.618 J[13,17](FC) 0.073 0.073 0.073 iso= 0.073 J[13,17](SD) -0.003 0.014 0.000 iso= 0.004 J[13,17](SD/FC) -0.003 0.071 -0.068 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.032 0.108 0.152 iso= 0.097 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3499 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9324 1.4413 0.8742 -4.0654 1.4477 -0.8586 -2.3484 -0.5414 2.0573 Paramagnetic contribution to J (Hz): -2.3297 -2.0035 -1.1437 3.5490 -1.6892 0.9380 2.1054 0.6181 -2.4538 Fermi-contact contribution to J (Hz): -0.4002 0.0000 0.0000 0.0000 -0.4002 0.0000 0.0000 0.0000 -0.4002 Spin-dipolar contribution to J (Hz): 0.0763 -0.1613 -0.0883 0.1080 0.0259 0.0348 0.0703 0.0187 -0.0066 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5014 -0.5339 -0.2720 -0.5339 -0.2737 -0.1046 -0.2720 -0.1046 -0.2275 Total spin-spin coupling tensor J (Hz): 0.7802 -1.2574 -0.6298 -0.9424 -0.8894 0.0095 -0.4446 -0.0091 -1.0309 Diagonalized JT*J matrix: J[13,18](DSO) 2.510 2.541 1.386 iso= 2.146 J[13,18](PSO) -2.938 -2.092 -1.443 iso= -2.158 J[13,18](FC) -0.400 -0.400 -0.400 iso= -0.400 J[13,18](SD) -0.022 0.069 0.048 iso= 0.032 J[13,18](SD/FC) -0.150 0.346 -0.196 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -1.000 0.464 -0.605 iso= -0.380 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4852 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7728 -3.3637 -1.6978 2.9823 -2.7828 -0.8557 2.0076 -1.2065 -1.6286 Paramagnetic contribution to J (Hz): -2.8228 3.5186 1.8649 -3.2017 1.9653 0.6207 -2.0591 0.9922 1.0649 Fermi-contact contribution to J (Hz): 8.5627 0.0000 0.0000 0.0000 8.5627 0.0000 0.0000 0.0000 8.5627 Spin-dipolar contribution to J (Hz): 0.1943 -0.1999 -0.1020 0.1929 0.0603 0.0967 0.1292 0.0751 -0.0362 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2146 0.0127 -0.0138 0.0127 0.0716 -0.0631 -0.0138 -0.0631 0.1432 Total spin-spin coupling tensor J (Hz): 9.4924 -0.0323 0.0513 -0.0137 7.8772 -0.2014 0.0639 -0.2022 8.1061 Diagonalized JT*J matrix: J[14,15](DSO) -3.386 -1.035 3.783 iso= -0.213 J[14,15](PSO) 2.438 0.599 -2.830 iso= 0.069 J[14,15](FC) 8.563 8.563 8.563 iso= 8.563 J[14,15](SD) 0.111 -0.087 0.195 iso= 0.073 J[14,15](SD/FC) 0.035 0.181 -0.215 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 7.760 8.221 9.495 iso= 8.492 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3316 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2171 -2.6085 -1.3844 -0.7224 -2.2206 0.2552 -0.2834 0.1514 -2.6535 Paramagnetic contribution to J (Hz): 0.2861 2.4784 1.3160 0.7039 2.1824 -0.2387 0.2802 -0.1411 2.5913 Fermi-contact contribution to J (Hz): 1.4109 0.0000 0.0000 0.0000 1.4109 0.0000 0.0000 0.0000 1.4109 Spin-dipolar contribution to J (Hz): 0.0294 -0.0656 -0.0368 0.0691 0.0266 0.0185 0.0419 0.0112 0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2372 0.2015 0.0917 0.2015 0.0548 -0.0918 0.0917 -0.0918 0.1821 Total spin-spin coupling tensor J (Hz): 1.2721 0.0058 -0.0135 0.2522 1.4541 -0.0569 0.1303 -0.0704 1.5410 Diagonalized JT*J matrix: J[14,16](DSO) 0.906 -3.271 -2.726 iso= -1.697 J[14,16](PSO) -0.792 3.194 2.658 iso= 1.687 J[14,16](FC) 1.411 1.411 1.411 iso= 1.411 J[14,16](SD) 0.029 0.036 0.001 iso= 0.022 J[14,16](SD/FC) -0.366 0.135 0.231 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 1.187 1.505 1.575 iso= 1.422 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3411 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6415 0.6600 0.3426 -0.5574 0.1348 1.7179 -0.3685 1.7862 -1.8377 Paramagnetic contribution to J (Hz): 3.5554 -0.6299 -0.3259 0.5221 -0.0763 -1.6455 0.3470 -1.7102 1.8123 Fermi-contact contribution to J (Hz): 2.2292 0.0000 0.0000 0.0000 2.2292 0.0000 0.0000 0.0000 2.2292 Spin-dipolar contribution to J (Hz): 0.0045 0.0629 0.0366 -0.0621 -0.0052 -0.0106 -0.0365 -0.0037 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1247 0.0056 -0.0022 0.0056 -0.2036 -0.2494 -0.0022 -0.2494 0.0790 Total spin-spin coupling tensor J (Hz): 2.2724 0.0986 0.0512 -0.0918 2.0789 -0.1877 -0.0602 -0.1771 2.2858 Diagonalized JT*J matrix: J[14,18](DSO) 1.153 -3.637 -2.860 iso= -1.781 J[14,18](PSO) -1.051 3.551 2.792 iso= 1.764 J[14,18](FC) 2.229 2.229 2.229 iso= 2.229 J[14,18](SD) -0.009 0.004 0.007 iso= 0.001 J[14,18](SD/FC) -0.349 0.124 0.225 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 1.973 2.272 2.392 iso= 2.212 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5082 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7640 -5.8458 -3.4398 0.3721 1.1775 1.4709 0.1921 1.1280 -0.6362 Paramagnetic contribution to J (Hz): 1.3482 5.3336 3.1413 -1.2359 -0.9019 -1.1079 -0.6960 -0.7456 0.4044 Fermi-contact contribution to J (Hz): 7.7589 0.0000 0.0000 0.0000 7.7589 0.0000 0.0000 0.0000 7.7589 Spin-dipolar contribution to J (Hz): 0.1406 -0.2065 -0.1095 0.1533 0.1160 0.1164 0.1007 0.0955 -0.0065 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0352 0.0948 0.0413 0.0948 -0.0803 -0.1598 0.0413 -0.1598 0.1155 Total spin-spin coupling tensor J (Hz): 7.4486 -0.6239 -0.3667 -0.6158 8.0702 0.3195 -0.3619 0.3180 7.6361 Diagonalized JT*J matrix: J[15,16](DSO) -3.621 -1.306 3.703 iso= -0.408 J[15,16](PSO) 2.736 0.878 -2.763 iso= 0.284 J[15,16](FC) 7.759 7.759 7.759 iso= 7.759 J[15,16](SD) 0.128 -0.068 0.190 iso= 0.083 J[15,16](SD/FC) 0.020 0.206 -0.225 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 7.022 7.469 8.664 iso= 7.718 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3402 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3876 -0.9044 -0.5585 0.9019 -0.0478 1.6810 0.4967 1.5816 -1.8893 Paramagnetic contribution to J (Hz): 3.3041 0.8525 0.5273 -0.8504 0.1151 -1.5989 -0.4674 -1.5051 1.8671 Fermi-contact contribution to J (Hz): 1.6397 0.0000 0.0000 0.0000 1.6397 0.0000 0.0000 0.0000 1.6397 Spin-dipolar contribution to J (Hz): 0.0133 -0.0533 -0.0306 0.0511 0.0032 0.0021 0.0304 -0.0036 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1278 0.0035 -0.0035 0.0035 -0.2068 -0.2520 -0.0035 -0.2520 0.0789 Total spin-spin coupling tensor J (Hz): 1.6973 -0.1017 -0.0653 0.1062 1.5033 -0.1678 0.0562 -0.1792 1.7004 Diagonalized JT*J matrix: J[15,17](DSO) 0.896 -3.381 -2.840 iso= -1.775 J[15,17](PSO) -0.783 3.297 2.772 iso= 1.762 J[15,17](FC) 1.640 1.640 1.640 iso= 1.640 J[15,17](SD) 0.003 0.013 0.004 iso= 0.007 J[15,17](SD/FC) -0.353 0.127 0.226 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 1.403 1.697 1.802 iso= 1.634 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5096 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8485 -0.3724 -0.2460 5.8425 0.9489 1.6559 3.3849 1.3132 -0.3801 Paramagnetic contribution to J (Hz): 1.3979 1.2454 0.7547 -5.3392 -0.7315 -1.2514 -3.0921 -0.8883 0.2171 Fermi-contact contribution to J (Hz): 7.9635 0.0000 0.0000 0.0000 7.9635 0.0000 0.0000 0.0000 7.9635 Spin-dipolar contribution to J (Hz): 0.1285 -0.1728 -0.0895 0.2094 0.1060 0.1153 0.1339 0.0949 -0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0239 -0.0948 -0.0672 -0.0948 -0.0803 -0.1713 -0.0672 -0.1713 0.1040 Total spin-spin coupling tensor J (Hz): 7.6175 0.6054 0.3520 0.6180 8.2067 0.3485 0.3595 0.3485 7.8946 Diagonalized JT*J matrix: J[16,17](DSO) -3.645 -1.334 3.699 iso= -0.427 J[16,17](PSO) 2.737 0.907 -2.760 iso= 0.294 J[16,17](FC) 7.964 7.964 7.964 iso= 7.964 J[16,17](SD) 0.115 -0.072 0.182 iso= 0.075 J[16,17](SD/FC) 0.036 0.207 -0.243 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 7.207 7.670 8.841 iso= 7.906 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2400 0.6414 0.5147 2.4954 -2.4123 0.3511 1.5980 0.2489 -2.5441 Paramagnetic contribution to J (Hz): 0.3040 -0.6291 -0.5002 -2.3731 2.3687 -0.3291 -1.5192 -0.2329 2.4880 Fermi-contact contribution to J (Hz): 1.5047 0.0000 0.0000 0.0000 1.5047 0.0000 0.0000 0.0000 1.5047 Spin-dipolar contribution to J (Hz): 0.0203 -0.0670 -0.0382 0.0586 0.0208 0.0139 0.0351 0.0068 0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2420 -0.1783 -0.1302 -0.1783 0.0742 -0.1046 -0.1302 -0.1046 0.1676 Total spin-spin coupling tensor J (Hz): 1.3470 -0.2330 -0.1538 0.0026 1.5561 -0.0687 -0.0162 -0.0818 1.6250 Diagonalized JT*J matrix: J[16,18](DSO) 0.897 -3.316 -2.778 iso= -1.732 J[16,18](PSO) -0.786 3.239 2.708 iso= 1.720 J[16,18](FC) 1.505 1.505 1.505 iso= 1.505 J[16,18](SD) 0.018 0.029 0.003 iso= 0.017 J[16,18](SD/FC) -0.370 0.134 0.236 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 1.264 1.590 1.674 iso= 1.509 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5002 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7293 -3.1597 -1.5766 3.1286 -2.8919 -0.8449 2.0973 -1.1922 -1.7307 Paramagnetic contribution to J (Hz): -2.7906 3.3142 1.7427 -3.3391 2.1016 0.6250 -2.1444 0.9924 1.1776 Fermi-contact contribution to J (Hz): 8.1545 0.0000 0.0000 0.0000 8.1545 0.0000 0.0000 0.0000 8.1545 Spin-dipolar contribution to J (Hz): 0.1879 -0.1978 -0.1018 0.1803 0.0696 0.0963 0.1209 0.0755 -0.0276 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2230 0.0220 -0.0094 0.0220 0.0739 -0.0660 -0.0094 -0.0660 0.1496 Total spin-spin coupling tensor J (Hz): 9.0580 -0.0213 0.0549 -0.0082 7.5077 -0.1897 0.0643 -0.1903 7.7234 Diagonalized JT*J matrix: J[17,18](DSO) -3.485 -1.150 3.742 iso= -0.298 J[17,18](PSO) 2.573 0.716 -2.800 iso= 0.163 J[17,18](FC) 8.155 8.155 8.155 iso= 8.155 J[17,18](SD) 0.120 -0.078 0.188 iso= 0.077 J[17,18](SD/FC) 0.035 0.189 -0.224 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 7.397 7.831 9.061 iso= 8.096 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 11 H 12 H 13 H 14 H 15 H 16 H 11 H 0.000 2.282 -0.081 0.000 0.000 0.000 12 H 2.282 0.000 17.243 -0.202 0.008 0.000 13 H -0.081 17.243 0.000 -0.487 0.000 0.000 14 H 0.000 -0.202 -0.487 0.000 8.492 1.422 15 H 0.000 0.008 0.000 8.492 0.000 7.718 16 H 0.000 0.000 0.000 1.422 7.718 0.000 17 H 0.000 0.000 0.097 0.000 1.634 7.906 18 H 0.000 0.317 -0.380 2.212 0.000 1.509 17 H 18 H 11 H 0.000 0.000 12 H 0.000 0.317 13 H 0.097 -0.380 14 H 0.000 2.212 15 H 1.634 0.000 16 H 7.906 1.509 17 H 0.000 8.096 18 H 8.096 0.000 NMR spin-spin coupling calculation done in 4.0 sec Maximum memory used throughout the entire PROP-calculation: 169.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. 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 4. 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 5. 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 ... 197.081 sec (= 3.285 min) Startup calculation ... 8.686 sec (= 0.145 min) 4.4 % SCF iterations ... 103.351 sec (= 1.723 min) 52.4 % Property integrals ... 6.051 sec (= 0.101 min) 3.1 % SCF Response ... 73.968 sec (= 1.233 min) 37.5 % Property calculations ... 5.025 sec (= 0.084 min) 2.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 17 seconds 891 msec