***************** * 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 12:08:03 2026 * Host name: algochem-pc1 * Process ID: 28797 * Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid *********************************** *************************************** 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 -4.029043 -0.730186 -0.616464 C -3.718406 0.366143 0.138622 O -4.582360 1.092368 0.609104 C -2.271726 0.570798 0.318475 C -1.316835 -0.244249 -0.205724 C 0.129340 -0.114854 -0.075006 C 0.967308 -1.071494 -0.696265 C 2.359603 -0.996461 -0.603228 C 2.960124 0.051564 0.123306 O 4.303683 0.183832 0.253670 C 2.142143 1.018152 0.751586 C 0.756603 0.931424 0.651039 H -5.009091 -0.737467 -0.647627 H -2.026800 1.455084 0.925423 H -1.667274 -1.105349 -0.799644 H 0.507896 -1.894202 -1.266241 H 2.990745 -1.754257 -1.096281 H 4.738834 -0.545140 -0.227237 H 2.625491 1.829652 1.314393 H 0.139767 1.694641 1.148098 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948 1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958 2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040 3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741 6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750 7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 9 O 8.0000 0 15.999 8.132782 0.347392 0.479367 10 C 6.0000 0 12.011 4.048064 1.924028 1.420292 11 C 6.0000 0 12.011 1.429772 1.760136 1.230285 12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838 13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416 18 H 1.0000 0 1.008 4.961459 3.457541 2.483843 19 H 1.0000 0 1.008 0.264121 3.202407 2.169591 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366962870529 0.00000000 0.00000000 O 2 1 0 1.222772496037 121.89125012 0.00000000 C 2 1 3 1.472112017828 113.72231210 179.98787994 C 4 2 1 1.360478969220 124.01382398 359.83455661 C 5 4 2 1.457824540942 127.48447407 180.07400522 C 6 5 4 1.415384472045 119.20678408 179.90740281 C 7 6 5 1.397415901399 121.62508215 180.02637128 C 8 7 6 1.409550823923 119.91502557 0.00000000 O 9 8 7 1.356333433489 122.96131365 179.99466014 C 9 8 7 1.413549092358 119.40494291 0.00000000 C 11 9 8 1.391888119352 120.08721029 0.00000000 H 1 2 3 0.980570358431 104.51510521 359.94996128 H 4 2 1 1.100152875730 113.44874666 179.90909575 H 5 4 2 1.103196115440 116.87817919 0.05926792 H 7 6 5 1.101263129131 119.02049433 0.00000000 H 8 7 6 1.102586170142 120.24153764 179.99674340 H 10 9 8 0.975719279421 108.75663909 0.08054266 H 11 9 8 1.099504096560 118.54260640 180.01559766 H 12 11 9 1.100024767660 118.83683076 179.99554880 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.583185460539 0.00000000 0.00000000 O 2 1 0 2.310705141602 121.89125012 0.00000000 C 2 1 3 2.781888552149 113.72231210 179.98787994 C 4 2 1 2.570932662786 124.01382398 359.83455661 C 5 4 2 2.754889133691 127.48447407 180.07400522 C 6 5 4 2.674689026369 119.20678408 179.90740281 C 7 6 5 2.640733348831 121.62508215 180.02637128 C 8 7 6 2.663665029058 119.91502557 0.00000000 O 9 8 7 2.563098735576 122.96131365 179.99466014 C 9 8 7 2.671220661409 119.40494291 0.00000000 C 11 9 8 2.630287354634 120.08721029 0.00000000 H 1 2 3 1.853009432476 104.51510521 359.94996128 H 4 2 1 2.078987640575 113.44874666 179.90909575 H 5 4 2 2.084738530187 116.87817919 0.05926792 H 7 6 5 2.081085715443 119.02049433 0.00000000 H 8 7 6 2.083585900618 120.24153764 179.99674340 H 10 9 8 1.843842221693 108.75663909 0.08054266 H 11 9 8 2.077761625624 118.54260640 180.01559766 H 12 11 9 2.078745551408 118.83683076 179.99554880 --------------------- 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 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 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 Atom 19H 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 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 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 Atom 19H 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 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 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 Atom 19H 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 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 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 Atom 19H 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 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 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 Atom 19H 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 ... 20 Number of basis functions ... 1364 Number of shells ... 420 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 ... 7004 # of shells in Aux-J ... 1572 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7004 # of shells in Aux-JK ... 1572 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7004 # of shells in Aux-C ... 1572 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 420 => 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 ... 88410 Shell pairs after pre-screening ... 53660 Total number of primitive shell pairs ... 168826 Primitive shell pairs kept ... 80026 la=0 lb=0: 7395 shell pairs la=1 lb=0: 12363 shell pairs la=1 lb=1: 5266 shell pairs la=2 lb=0: 7540 shell pairs la=2 lb=1: 6450 shell pairs la=2 lb=2: 2001 shell pairs la=3 lb=0: 3806 shell pairs la=3 lb=1: 3283 shell pairs la=3 lb=2: 1967 shell pairs la=3 lb=3: 523 shell pairs la=4 lb=0: 1150 shell pairs la=4 lb=1: 959 shell pairs la=4 lb=2: 603 shell pairs la=4 lb=3: 303 shell pairs la=4 lb=4: 51 shell pairs Checking whether 4 symmetric matrices of dimension 1364 fit in memory :Max Core in MB = 4096.00 MB in use = 73.60 MB left = 4022.40 MB needed = 28.41 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.506e-06 Time for diagonalization ... 0.222 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.139 sec Total time needed ... 0.374 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 ... 102879 Total number of batches ... 1619 Average number of points per batch ... 63 Average number of grid points per atom ... 5144 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 9.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 166.4 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 .... 7004 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1364 Nuclear Repulsion ENuc .... 613.3177737589 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 = 85.995570458 EX = -72.797885794 EC = -2.868842950 EX+EC = -75.666728744 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 ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.3 sec Maximum memory used throughout the entire GUESS-calculation: 136.0 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 -572.7467863953855840 0.00e+00 8.64e-04 4.95e-02 2.85e-01 0.700 8.0 2 -572.8994426841824179 -1.53e-01 5.74e-04 1.91e-02 8.45e-02 0.700 8.4 ***Turning on AO-DIIS*** 3 -572.9468000470347988 -4.74e-02 2.72e-04 6.75e-03 2.30e-02 0.700 7.0 4 -572.9779893959072297 -3.12e-02 4.83e-04 1.48e-02 1.43e-02 0.000 7.4 5 -573.0496775275274786 -7.17e-02 1.36e-04 3.42e-03 7.27e-03 0.000 6.9 6 -573.0504484975948571 -7.71e-04 7.14e-05 1.97e-03 4.43e-03 0.000 7.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -573.0505223162964512 -7.38e-05 3.64e-05 1.01e-03 2.06e-03 8.1 *** Restarting incremental Fock matrix formation *** 8 -573.0505343888429479 -1.21e-05 3.22e-05 7.89e-04 1.37e-04 6.8 9 -573.0505304881913844 3.90e-06 8.78e-06 2.10e-04 3.73e-04 6.1 10 -573.0505361615595348 -5.67e-06 1.00e-05 2.82e-04 1.34e-04 3.5 11 -573.0505347959802975 1.37e-06 3.73e-06 9.53e-05 1.70e-04 3.5 12 -573.0505366072098923 -1.81e-06 3.17e-06 8.59e-05 4.69e-05 3.5 13 -573.0505365399084212 6.73e-08 1.62e-06 6.71e-05 1.17e-04 3.4 14 -573.0505365860955180 -4.62e-08 1.44e-06 5.12e-05 1.34e-05 3.3 15 -573.0505364389990746 1.47e-07 7.94e-07 2.19e-05 3.10e-05 3.3 16 -573.0505366210896909 -1.82e-07 1.71e-06 5.96e-05 3.78e-06 3.2 17 -573.0505368780674189 -2.57e-07 7.08e-07 2.86e-05 9.40e-06 3.2 18 -573.0505365109105469 3.67e-07 2.05e-06 6.17e-05 9.69e-07 3.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -573.05053652126423 Eh -15593.49786 eV Components: Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV Electronic Energy : -1186.36831028013148 Eh -32282.72294 eV One Electron Energy: -1995.94742185734617 Eh -54312.49054 eV Two Electron Energy: 809.57911157721469 Eh 22029.76760 eV Virial components: Potential Energy : -1143.47178225454854 Eh -31115.44907 eV Kinetic Energy : 570.42124573328420 Eh 15521.95122 eV Virial Ratio : 2.00460938439381 DFT components: N(Alpha) : 43.000054310835 electrons N(Beta) : 43.000054310835 electrons N(Total) : 86.000108621669 electrons E(X) : -73.972761614943 Eh E(C) : -2.872229177184 Eh E(XC) : -76.844990792127 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.6716e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1718e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0461e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0622e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.6923e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6959e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.809056 -511.8204 1 2.0000 -18.790825 -511.3244 2 2.0000 -18.731094 -509.6990 3 2.0000 -10.004146 -272.2266 4 2.0000 -9.973593 -271.3953 5 2.0000 -9.917059 -269.8569 6 2.0000 -9.915824 -269.8233 7 2.0000 -9.915488 -269.8141 8 2.0000 -9.913529 -269.7609 9 2.0000 -9.912882 -269.7432 10 2.0000 -9.908527 -269.6247 11 2.0000 -9.902210 -269.4528 12 2.0000 -1.006199 -27.3801 13 2.0000 -1.002209 -27.2715 14 2.0000 -0.918421 -24.9915 15 2.0000 -0.797011 -21.6878 16 2.0000 -0.736412 -20.0388 17 2.0000 -0.697520 -18.9805 18 2.0000 -0.681524 -18.5452 19 2.0000 -0.608569 -16.5600 20 2.0000 -0.580052 -15.7840 21 2.0000 -0.549898 -14.9635 22 2.0000 -0.528274 -14.3751 23 2.0000 -0.510958 -13.9039 24 2.0000 -0.461994 -12.5715 25 2.0000 -0.449661 -12.2359 26 2.0000 -0.424070 -11.5395 27 2.0000 -0.416337 -11.3291 28 2.0000 -0.404538 -11.0080 29 2.0000 -0.395094 -10.7511 30 2.0000 -0.392768 -10.6878 31 2.0000 -0.389074 -10.5872 32 2.0000 -0.374072 -10.1790 33 2.0000 -0.352959 -9.6045 34 2.0000 -0.340353 -9.2615 35 2.0000 -0.335795 -9.1374 36 2.0000 -0.334305 -9.0969 37 2.0000 -0.310465 -8.4482 38 2.0000 -0.277695 -7.5565 39 2.0000 -0.268378 -7.3029 40 2.0000 -0.251154 -6.8342 41 2.0000 -0.229877 -6.2553 42 2.0000 -0.207914 -5.6576 43 0.0000 -0.102483 -2.7887 44 0.0000 -0.064414 -1.7528 45 0.0000 -0.033583 -0.9138 46 0.0000 -0.026788 -0.7289 47 0.0000 -0.012711 -0.3459 48 0.0000 -0.001929 -0.0525 49 0.0000 0.000206 0.0056 50 0.0000 0.022959 0.6247 51 0.0000 0.028571 0.7775 52 0.0000 0.029545 0.8040 53 0.0000 0.039686 1.0799 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.367015 1 C : 0.444256 2 O : -0.436672 3 C : -0.168103 4 C : -0.024725 5 C : 0.000819 6 C : -0.060930 7 C : -0.138087 8 C : 0.234024 9 O : -0.344947 10 C : -0.114814 11 C : -0.077322 12 H : 0.256871 13 H : 0.092642 14 H : 0.097836 15 H : 0.097412 16 H : 0.056466 17 H : 0.245819 18 H : 0.108146 19 H : 0.098325 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.790724 s : 3.790724 pz : 1.642818 p : 4.538914 px : 1.365172 py : 1.530925 dz2 : 0.007430 d : 0.034659 dxz : 0.002771 dyz : 0.007901 dx2y2 : 0.011960 dxy : 0.004597 f0 : 0.000257 f : 0.002520 f+1 : 0.000242 f-1 : 0.000661 f+2 : 0.000407 f-2 : 0.000395 f+3 : 0.000369 f-3 : 0.000189 g0 : 0.000017 g : 0.000197 g+1 : 0.000005 g-1 : 0.000023 g+2 : 0.000034 g-2 : 0.000010 g+3 : 0.000029 g-3 : 0.000024 g+4 : 0.000036 g-4 : 0.000020 1 C s : 2.986083 s : 2.986083 pz : 0.757541 p : 2.320259 px : 0.838363 py : 0.724355 dz2 : 0.040919 d : 0.228469 dxz : 0.039124 dyz : 0.035410 dx2y2 : 0.074460 dxy : 0.038555 f0 : 0.001497 f : 0.019359 f+1 : 0.001906 f-1 : 0.002899 f+2 : 0.003008 f-2 : 0.002907 f+3 : 0.003416 f-3 : 0.003726 g0 : 0.000134 g : 0.001575 g+1 : 0.000092 g-1 : 0.000120 g+2 : 0.000091 g-2 : 0.000183 g+3 : 0.000239 g-3 : 0.000258 g+4 : 0.000233 g-4 : 0.000224 2 O s : 3.894141 s : 3.894141 pz : 1.464740 p : 4.503020 px : 1.528514 py : 1.509766 dz2 : 0.006496 d : 0.036411 dxz : 0.007724 dyz : 0.005052 dx2y2 : 0.008380 dxy : 0.008759 f0 : 0.000137 f : 0.002889 f+1 : 0.000509 f-1 : 0.000334 f+2 : 0.000338 f-2 : 0.000451 f+3 : 0.000666 f-3 : 0.000454 g0 : 0.000027 g : 0.000210 g+1 : 0.000010 g-1 : 0.000009 g+2 : 0.000003 g-2 : 0.000046 g+3 : 0.000026 g-3 : 0.000030 g+4 : 0.000029 g-4 : 0.000031 3 C s : 3.203506 s : 3.203506 pz : 1.001267 p : 2.865463 px : 0.869001 py : 0.995196 dz2 : 0.011861 d : 0.090992 dxz : 0.017440 dyz : 0.012013 dx2y2 : 0.031944 dxy : 0.017734 f0 : 0.000842 f : 0.007668 f+1 : 0.000867 f-1 : 0.000701 f+2 : 0.001455 f-2 : 0.000899 f+3 : 0.001376 f-3 : 0.001528 g0 : 0.000037 g : 0.000475 g+1 : 0.000034 g-1 : 0.000011 g+2 : 0.000028 g-2 : 0.000049 g+3 : 0.000069 g-3 : 0.000069 g+4 : 0.000090 g-4 : 0.000087 4 C s : 3.190979 s : 3.190979 pz : 0.909506 p : 2.716724 px : 0.867758 py : 0.939460 dz2 : 0.009450 d : 0.108488 dxz : 0.029334 dyz : 0.010996 dx2y2 : 0.027746 dxy : 0.030962 f0 : 0.000862 f : 0.008052 f+1 : 0.000963 f-1 : 0.000677 f+2 : 0.001454 f-2 : 0.000935 f+3 : 0.001454 f-3 : 0.001710 g0 : 0.000035 g : 0.000483 g+1 : 0.000037 g-1 : 0.000012 g+2 : 0.000026 g-2 : 0.000061 g+3 : 0.000085 g-3 : 0.000051 g+4 : 0.000088 g-4 : 0.000089 5 C s : 3.193558 s : 3.193558 pz : 0.928283 p : 2.633590 px : 0.819847 py : 0.885460 dz2 : 0.022576 d : 0.160541 dxz : 0.033738 dyz : 0.015273 dx2y2 : 0.044998 dxy : 0.043955 f0 : 0.000888 f : 0.010954 f+1 : 0.001080 f-1 : 0.001619 f+2 : 0.002089 f-2 : 0.001220 f+3 : 0.001405 f-3 : 0.002652 g0 : 0.000036 g : 0.000539 g+1 : 0.000042 g-1 : 0.000024 g+2 : 0.000027 g-2 : 0.000073 g+3 : 0.000096 g-3 : 0.000057 g+4 : 0.000092 g-4 : 0.000091 6 C s : 3.157781 s : 3.157781 pz : 0.935857 p : 2.790713 px : 0.909609 py : 0.945247 dz2 : 0.010320 d : 0.103408 dxz : 0.029606 dyz : 0.009678 dx2y2 : 0.021068 dxy : 0.032736 f0 : 0.000983 f : 0.008534 f+1 : 0.000879 f-1 : 0.000937 f+2 : 0.001649 f-2 : 0.000897 f+3 : 0.001172 f-3 : 0.002017 g0 : 0.000032 g : 0.000494 g+1 : 0.000045 g-1 : 0.000016 g+2 : 0.000027 g-2 : 0.000051 g+3 : 0.000102 g-3 : 0.000033 g+4 : 0.000090 g-4 : 0.000096 7 C s : 3.183272 s : 3.183272 pz : 0.984328 p : 2.873350 px : 0.934413 py : 0.954609 dz2 : 0.010194 d : 0.072663 dxz : 0.018488 dyz : 0.009308 dx2y2 : 0.014252 dxy : 0.020420 f0 : 0.001015 f : 0.008308 f+1 : 0.000664 f-1 : 0.001196 f+2 : 0.001570 f-2 : 0.001022 f+3 : 0.000970 f-3 : 0.001871 g0 : 0.000024 g : 0.000494 g+1 : 0.000048 g-1 : 0.000028 g+2 : 0.000035 g-2 : 0.000041 g+3 : 0.000102 g-3 : 0.000035 g+4 : 0.000094 g-4 : 0.000089 8 C s : 3.093183 s : 3.093183 pz : 0.908385 p : 2.501863 px : 0.699683 py : 0.893795 dz2 : 0.020699 d : 0.154698 dxz : 0.051229 dyz : 0.009714 dx2y2 : 0.016750 dxy : 0.056306 f0 : 0.001575 f : 0.015303 f+1 : 0.001453 f-1 : 0.001862 f+2 : 0.003182 f-2 : 0.001132 f+3 : 0.001775 f-3 : 0.004324 g0 : 0.000062 g : 0.000929 g+1 : 0.000103 g-1 : 0.000025 g+2 : 0.000077 g-2 : 0.000098 g+3 : 0.000148 g-3 : 0.000055 g+4 : 0.000186 g-4 : 0.000173 9 O s : 3.791725 s : 3.791725 pz : 1.670727 p : 4.511956 px : 1.282424 py : 1.558805 dz2 : 0.003670 d : 0.038205 dxz : 0.010148 dyz : 0.004927 dx2y2 : 0.008984 dxy : 0.010476 f0 : 0.000463 f : 0.002840 f+1 : 0.000393 f-1 : 0.000130 f+2 : 0.000488 f-2 : 0.000217 f+3 : 0.000537 f-3 : 0.000613 g0 : 0.000016 g : 0.000221 g+1 : 0.000027 g-1 : 0.000008 g+2 : 0.000021 g-2 : 0.000010 g+3 : 0.000038 g-3 : 0.000003 g+4 : 0.000049 g-4 : 0.000050 10 C s : 3.166484 s : 3.166484 pz : 0.977545 p : 2.855288 px : 0.911642 py : 0.966101 dz2 : 0.008804 d : 0.084278 dxz : 0.023440 dyz : 0.010127 dx2y2 : 0.014932 dxy : 0.026976 f0 : 0.001009 f : 0.008267 f+1 : 0.000844 f-1 : 0.000946 f+2 : 0.001542 f-2 : 0.000904 f+3 : 0.001138 f-3 : 0.001885 g0 : 0.000031 g : 0.000497 g+1 : 0.000047 g-1 : 0.000017 g+2 : 0.000028 g-2 : 0.000047 g+3 : 0.000104 g-3 : 0.000032 g+4 : 0.000094 g-4 : 0.000097 11 C s : 3.169725 s : 3.169725 pz : 0.928790 p : 2.788438 px : 0.918145 py : 0.941503 dz2 : 0.013025 d : 0.110258 dxz : 0.027979 dyz : 0.009440 dx2y2 : 0.023110 dxy : 0.036704 f0 : 0.001031 f : 0.008407 f+1 : 0.000673 f-1 : 0.001104 f+2 : 0.001657 f-2 : 0.000914 f+3 : 0.000967 f-3 : 0.002062 g0 : 0.000024 g : 0.000494 g+1 : 0.000049 g-1 : 0.000025 g+2 : 0.000032 g-2 : 0.000042 g+3 : 0.000104 g-3 : 0.000035 g+4 : 0.000091 g-4 : 0.000091 12 H s : 0.652282 s : 0.652282 pz : 0.031309 p : 0.081268 px : 0.022844 py : 0.027115 dz2 : 0.000528 d : 0.009326 dxz : 0.003666 dyz : 0.000312 dx2y2 : 0.001468 dxy : 0.003350 f0 : 0.000034 f : 0.000253 f+1 : 0.000027 f-1 : 0.000006 f+2 : 0.000059 f-2 : 0.000002 f+3 : 0.000044 f-3 : 0.000081 13 H s : 0.855917 s : 0.855917 pz : 0.016935 p : 0.047364 px : 0.014425 py : 0.016005 dz2 : 0.001085 d : 0.004045 dxz : 0.000501 dyz : 0.000666 dx2y2 : 0.000826 dxy : 0.000966 f0 : 0.000002 f : 0.000031 f+1 : 0.000001 f-1 : 0.000013 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000005 14 H s : 0.852254 s : 0.852254 pz : 0.014929 p : 0.045793 px : 0.016041 py : 0.014823 dz2 : 0.000960 d : 0.004087 dxz : 0.000560 dyz : 0.000611 dx2y2 : 0.001021 dxy : 0.000935 f0 : 0.000001 f : 0.000029 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000006 15 H s : 0.855100 s : 0.855100 pz : 0.016344 p : 0.043684 px : 0.012886 py : 0.014454 dz2 : 0.000881 d : 0.003776 dxz : 0.000502 dyz : 0.000634 dx2y2 : 0.001021 dxy : 0.000738 f0 : 0.000001 f : 0.000028 f+1 : 0.000003 f-1 : 0.000010 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000006 16 H s : 0.893493 s : 0.893493 pz : 0.018079 p : 0.046020 px : 0.012161 py : 0.015779 dz2 : 0.000821 d : 0.003990 dxz : 0.000542 dyz : 0.000775 dx2y2 : 0.001273 dxy : 0.000579 f0 : 0.000001 f : 0.000032 f+1 : 0.000005 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000005 17 H s : 0.652437 s : 0.652437 pz : 0.035895 p : 0.091720 px : 0.024584 py : 0.031241 dz2 : 0.002349 d : 0.009771 dxz : 0.001407 dyz : 0.001552 dx2y2 : 0.002715 dxy : 0.001747 f0 : 0.000016 f : 0.000253 f+1 : 0.000025 f-1 : 0.000058 f+2 : 0.000035 f-2 : 0.000040 f+3 : 0.000032 f-3 : 0.000046 18 H s : 0.846285 s : 0.846285 pz : 0.015871 p : 0.041799 px : 0.011571 py : 0.014357 dz2 : 0.000864 d : 0.003742 dxz : 0.000525 dyz : 0.000644 dx2y2 : 0.000997 dxy : 0.000712 f0 : 0.000001 f : 0.000028 f+1 : 0.000004 f-1 : 0.000010 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000005 19 H s : 0.851311 s : 0.851311 pz : 0.015897 p : 0.046449 px : 0.016141 py : 0.014411 dz2 : 0.000758 d : 0.003887 dxz : 0.000573 dyz : 0.000663 dx2y2 : 0.001260 dxy : 0.000633 f0 : 0.000000 f : 0.000028 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.577336 1 C : -0.601497 2 O : 0.221709 3 C : 0.104565 4 C : 0.117872 5 C : -0.102711 6 C : 0.115972 7 C : 0.104477 8 C : -0.245687 9 O : 0.601781 10 C : 0.119585 11 C : 0.124155 12 H : -0.331226 13 H : -0.084558 14 H : -0.074511 15 H : -0.075579 16 H : -0.085424 17 H : -0.332468 18 H : -0.075994 19 H : -0.077797 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.065740 s : 3.065740 pz : 1.446489 p : 4.170664 px : 1.311555 py : 1.412620 dz2 : 0.028211 d : 0.167921 dxz : 0.018239 dyz : 0.038484 dx2y2 : 0.048969 dxy : 0.034017 f0 : 0.001015 f : 0.017255 f+1 : 0.001101 f-1 : 0.002991 f+2 : 0.003239 f-2 : 0.002520 f+3 : 0.003541 f-3 : 0.002850 g0 : 0.000086 g : 0.001083 g+1 : 0.000090 g-1 : 0.000142 g+2 : 0.000140 g-2 : 0.000058 g+3 : 0.000166 g-3 : 0.000192 g+4 : 0.000120 g-4 : 0.000090 1 C s : 2.613586 s : 2.613586 pz : 0.765190 p : 2.595845 px : 0.988656 py : 0.841999 dz2 : 0.175707 d : 1.186181 dxz : 0.195116 dyz : 0.211716 dx2y2 : 0.340097 dxy : 0.263544 f0 : 0.014434 f : 0.191352 f+1 : 0.020527 f-1 : 0.018522 f+2 : 0.028243 f-2 : 0.030922 f+3 : 0.038637 f-3 : 0.040067 g0 : 0.002045 g : 0.014532 g+1 : 0.000962 g-1 : 0.001452 g+2 : 0.000709 g-2 : 0.001658 g+3 : 0.002028 g-3 : 0.002447 g+4 : 0.001457 g-4 : 0.001774 2 O s : 3.287897 s : 3.287897 pz : 1.366467 p : 4.331813 px : 1.517446 py : 1.447900 dz2 : 0.018801 d : 0.140190 dxz : 0.023533 dyz : 0.023034 dx2y2 : 0.040393 dxy : 0.034430 f0 : 0.001111 f : 0.016787 f+1 : 0.002060 f-1 : 0.001468 f+2 : 0.002120 f-2 : 0.003049 f+3 : 0.003633 f-3 : 0.003345 g0 : 0.000146 g : 0.001604 g+1 : 0.000091 g-1 : 0.000077 g+2 : 0.000015 g-2 : 0.000254 g+3 : 0.000285 g-3 : 0.000216 g+4 : 0.000194 g-4 : 0.000324 3 C s : 2.608105 s : 2.608105 pz : 0.863530 p : 2.761892 px : 0.969720 py : 0.928642 dz2 : 0.047854 d : 0.476527 dxz : 0.088257 dyz : 0.067239 dx2y2 : 0.159044 dxy : 0.114133 f0 : 0.004086 f : 0.046413 f+1 : 0.006299 f-1 : 0.001761 f+2 : 0.007545 f-2 : 0.005255 f+3 : 0.010402 f-3 : 0.011065 g0 : 0.000322 g : 0.002497 g+1 : 0.000303 g-1 : 0.000112 g+2 : 0.000110 g-2 : 0.000221 g+3 : 0.000340 g-3 : 0.000287 g+4 : 0.000334 g-4 : 0.000470 4 C s : 2.601010 s : 2.601010 pz : 0.809219 p : 2.696698 px : 0.983633 py : 0.903845 dz2 : 0.048414 d : 0.532248 dxz : 0.124947 dyz : 0.061894 dx2y2 : 0.154186 dxy : 0.142806 f0 : 0.004265 f : 0.049589 f+1 : 0.007122 f-1 : 0.001882 f+2 : 0.007812 f-2 : 0.005516 f+3 : 0.010350 f-3 : 0.012641 g0 : 0.000317 g : 0.002584 g+1 : 0.000352 g-1 : 0.000102 g+2 : 0.000087 g-2 : 0.000293 g+3 : 0.000398 g-3 : 0.000206 g+4 : 0.000299 g-4 : 0.000530 5 C s : 2.588687 s : 2.588687 pz : 0.865356 p : 2.765861 px : 0.966145 py : 0.934360 dz2 : 0.093116 d : 0.676700 dxz : 0.129348 dyz : 0.095872 dx2y2 : 0.182638 dxy : 0.175726 f0 : 0.005233 f : 0.068277 f+1 : 0.007493 f-1 : 0.005977 f+2 : 0.012645 f-2 : 0.007643 f+3 : 0.009772 f-3 : 0.019514 g0 : 0.000373 g : 0.003186 g+1 : 0.000352 g-1 : 0.000187 g+2 : 0.000132 g-2 : 0.000345 g+3 : 0.000448 g-3 : 0.000481 g+4 : 0.000409 g-4 : 0.000459 6 C s : 2.595227 s : 2.595227 pz : 0.821876 p : 2.705181 px : 0.987110 py : 0.896194 dz2 : 0.049506 d : 0.529465 dxz : 0.125658 dyz : 0.062265 dx2y2 : 0.136982 dxy : 0.155053 f0 : 0.005050 f : 0.051618 f+1 : 0.005935 f-1 : 0.003214 f+2 : 0.009312 f-2 : 0.004947 f+3 : 0.008054 f-3 : 0.015106 g0 : 0.000267 g : 0.002537 g+1 : 0.000352 g-1 : 0.000121 g+2 : 0.000104 g-2 : 0.000316 g+3 : 0.000415 g-3 : 0.000216 g+4 : 0.000259 g-4 : 0.000488 7 C s : 2.596648 s : 2.596648 pz : 0.861394 p : 2.750728 px : 0.979007 py : 0.910327 dz2 : 0.054474 d : 0.495366 dxz : 0.109454 dyz : 0.061806 dx2y2 : 0.114713 dxy : 0.154919 f0 : 0.005460 f : 0.050254 f+1 : 0.004356 f-1 : 0.004337 f+2 : 0.009476 f-2 : 0.005074 f+3 : 0.007090 f-3 : 0.014462 g0 : 0.000247 g : 0.002526 g+1 : 0.000340 g-1 : 0.000186 g+2 : 0.000163 g-2 : 0.000229 g+3 : 0.000386 g-3 : 0.000275 g+4 : 0.000319 g-4 : 0.000380 8 C s : 2.589654 s : 2.589654 pz : 0.852874 p : 2.639816 px : 0.839481 py : 0.947461 dz2 : 0.116159 d : 0.886596 dxz : 0.204298 dyz : 0.095638 dx2y2 : 0.231836 dxy : 0.238665 f0 : 0.011929 f : 0.122021 f+1 : 0.013898 f-1 : 0.007277 f+2 : 0.024257 f-2 : 0.008013 f+3 : 0.018734 f-3 : 0.037911 g0 : 0.000694 g : 0.007601 g+1 : 0.001145 g-1 : 0.000203 g+2 : 0.000600 g-2 : 0.000686 g+3 : 0.001043 g-3 : 0.000563 g+4 : 0.001214 g-4 : 0.001454 9 O s : 3.050197 s : 3.050197 pz : 1.465481 p : 4.147939 px : 1.258710 py : 1.423748 dz2 : 0.014963 d : 0.180923 dxz : 0.050924 dyz : 0.010381 dx2y2 : 0.043242 dxy : 0.061413 f0 : 0.001837 f : 0.017979 f+1 : 0.001625 f-1 : 0.000817 f+2 : 0.003810 f-2 : 0.001475 f+3 : 0.003304 f-3 : 0.005110 g0 : 0.000094 g : 0.001182 g+1 : 0.000226 g-1 : 0.000039 g+2 : 0.000067 g-2 : 0.000088 g+3 : 0.000155 g-3 : 0.000095 g+4 : 0.000096 g-4 : 0.000322 10 C s : 2.596895 s : 2.596895 pz : 0.846097 p : 2.736293 px : 0.986343 py : 0.903852 dz2 : 0.047603 d : 0.494411 dxz : 0.113056 dyz : 0.058843 dx2y2 : 0.123021 dxy : 0.151887 f0 : 0.005008 f : 0.050272 f+1 : 0.005649 f-1 : 0.003256 f+2 : 0.008781 f-2 : 0.005180 f+3 : 0.008045 f-3 : 0.014354 g0 : 0.000259 g : 0.002545 g+1 : 0.000357 g-1 : 0.000132 g+2 : 0.000119 g-2 : 0.000295 g+3 : 0.000404 g-3 : 0.000200 g+4 : 0.000289 g-4 : 0.000488 11 C s : 2.593165 s : 2.593165 pz : 0.822867 p : 2.707160 px : 0.985614 py : 0.898680 dz2 : 0.057148 d : 0.521499 dxz : 0.119000 dyz : 0.062266 dx2y2 : 0.120941 dxy : 0.162144 f0 : 0.005520 f : 0.051491 f+1 : 0.004356 f-1 : 0.004310 f+2 : 0.009916 f-2 : 0.004996 f+3 : 0.007097 f-3 : 0.015297 g0 : 0.000254 g : 0.002529 g+1 : 0.000338 g-1 : 0.000172 g+2 : 0.000154 g-2 : 0.000243 g+3 : 0.000382 g-3 : 0.000296 g+4 : 0.000311 g-4 : 0.000378 12 H s : 0.678144 s : 0.678144 pz : 0.118155 p : 0.461102 px : 0.231243 py : 0.111703 dz2 : 0.014911 d : 0.181664 dxz : 0.060780 dyz : 0.001539 dx2y2 : 0.044671 dxy : 0.059764 f0 : 0.001348 f : 0.010315 f+1 : 0.001225 f-1 : 0.000210 f+2 : 0.002264 f-2 : 0.000034 f+3 : 0.002028 f-3 : 0.003207 13 H s : 0.786089 s : 0.786089 pz : 0.080203 p : 0.235816 px : 0.058680 py : 0.096933 dz2 : 0.013166 d : 0.060986 dxz : 0.007225 dyz : 0.013877 dx2y2 : 0.012371 dxy : 0.014346 f0 : 0.000116 f : 0.001667 f+1 : 0.000042 f-1 : 0.000468 f+2 : 0.000260 f-2 : 0.000307 f+3 : 0.000230 f-3 : 0.000244 14 H s : 0.774707 s : 0.774707 pz : 0.074521 p : 0.237334 px : 0.068367 py : 0.094446 dz2 : 0.011610 d : 0.060836 dxz : 0.007596 dyz : 0.013662 dx2y2 : 0.013987 dxy : 0.013980 f0 : 0.000107 f : 0.001634 f+1 : 0.000062 f-1 : 0.000388 f+2 : 0.000286 f-2 : 0.000294 f+3 : 0.000205 f-3 : 0.000293 15 H s : 0.787717 s : 0.787717 pz : 0.075800 p : 0.227085 px : 0.062319 py : 0.088965 dz2 : 0.011306 d : 0.059140 dxz : 0.007825 dyz : 0.012638 dx2y2 : 0.014849 dxy : 0.012522 f0 : 0.000093 f : 0.001637 f+1 : 0.000117 f-1 : 0.000352 f+2 : 0.000297 f-2 : 0.000260 f+3 : 0.000194 f-3 : 0.000323 16 H s : 0.792822 s : 0.792822 pz : 0.076018 p : 0.230987 px : 0.069920 py : 0.085049 dz2 : 0.010620 d : 0.059967 dxz : 0.008882 dyz : 0.011346 dx2y2 : 0.017252 dxy : 0.011867 f0 : 0.000082 f : 0.001648 f+1 : 0.000197 f-1 : 0.000282 f+2 : 0.000252 f-2 : 0.000248 f+3 : 0.000251 f-3 : 0.000337 17 H s : 0.674685 s : 0.674685 pz : 0.161040 p : 0.467634 px : 0.108350 py : 0.198244 dz2 : 0.036005 d : 0.179712 dxz : 0.021773 dyz : 0.041641 dx2y2 : 0.047593 dxy : 0.032700 f0 : 0.000655 f : 0.010436 f+1 : 0.000923 f-1 : 0.002372 f+2 : 0.001591 f-2 : 0.001685 f+3 : 0.001384 f-3 : 0.001827 18 H s : 0.789232 s : 0.789232 pz : 0.076474 p : 0.225379 px : 0.060864 py : 0.088041 dz2 : 0.011711 d : 0.059724 dxz : 0.008099 dyz : 0.012549 dx2y2 : 0.014959 dxy : 0.012406 f0 : 0.000092 f : 0.001659 f+1 : 0.000136 f-1 : 0.000360 f+2 : 0.000293 f-2 : 0.000257 f+3 : 0.000200 f-3 : 0.000322 19 H s : 0.784631 s : 0.784631 pz : 0.070630 p : 0.232160 px : 0.077930 py : 0.083600 dz2 : 0.009990 d : 0.059364 dxz : 0.008702 dyz : 0.011350 dx2y2 : 0.017196 dxy : 0.012125 f0 : 0.000084 f : 0.001642 f+1 : 0.000182 f-1 : 0.000268 f+2 : 0.000260 f-2 : 0.000253 f+3 : 0.000246 f-3 : 0.000348 ***************************** * 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 8.3670 8.0000 -0.3670 2.1098 2.1098 -0.0000 1 C 5.5557 6.0000 0.4443 4.0877 4.0877 -0.0000 2 O 8.4367 8.0000 -0.4367 2.0409 2.0409 0.0000 3 C 6.1681 6.0000 -0.1681 3.9425 3.9425 -0.0000 4 C 6.0247 6.0000 -0.0247 3.9431 3.9431 -0.0000 5 C 5.9992 6.0000 0.0008 3.9378 3.9378 -0.0000 6 C 6.0609 6.0000 -0.0609 3.9953 3.9953 0.0000 7 C 6.1381 6.0000 -0.1381 3.9969 3.9969 -0.0000 8 C 5.7660 6.0000 0.2340 3.9390 3.9390 -0.0000 9 O 8.3449 8.0000 -0.3449 2.1414 2.1414 0.0000 10 C 6.1148 6.0000 -0.1148 3.9551 3.9551 -0.0000 11 C 6.0773 6.0000 -0.0773 3.9740 3.9740 -0.0000 12 H 0.7431 1.0000 0.2569 1.0324 1.0324 -0.0000 13 H 0.9074 1.0000 0.0926 1.0526 1.0526 -0.0000 14 H 0.9022 1.0000 0.0978 1.0405 1.0405 -0.0000 15 H 0.9026 1.0000 0.0974 1.0225 1.0225 -0.0000 16 H 0.9435 1.0000 0.0565 1.0469 1.0469 -0.0000 17 H 0.7542 1.0000 0.2458 1.0346 1.0346 -0.0000 18 H 0.8919 1.0000 0.1081 1.0336 1.0336 -0.0000 19 H 0.9017 1.0000 0.0983 1.0363 1.0363 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1058 B( 0-O , 12-H ) : 0.9337 B( 1-C , 2-O ) : 1.8210 B( 1-C , 3-C ) : 1.0769 B( 3-C , 4-C ) : 1.6758 B( 3-C , 13-H ) : 0.9965 B( 4-C , 5-C ) : 1.0859 B( 4-C , 14-H ) : 0.9891 B( 5-C , 6-C ) : 1.3464 B( 5-C , 11-C ) : 1.3230 B( 6-C , 7-C ) : 1.4311 B( 6-C , 15-H ) : 0.9874 B( 7-C , 8-C ) : 1.3778 B( 7-C , 16-H ) : 1.0014 B( 8-C , 9-O ) : 1.0687 B( 8-C , 10-C ) : 1.3361 B( 9-O , 17-H ) : 0.9731 B( 10-C , 11-C ) : 1.4714 B( 10-C , 18-H ) : 0.9857 B( 11-C , 19-H ) : 0.9889 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 40 sec Total time .... 100.724 sec Sum of individual times .... 97.812 sec ( 97.1%) SCF preparation .... 1.025 sec ( 1.0%) Fock matrix formation .... 86.157 sec ( 85.5%) Startup .... 0.325 sec ( 0.4% of F) Split-RI-J .... 71.396 sec ( 82.9% of F) XC integration .... 15.972 sec ( 18.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.134 sec ( 13.4% of XC) Density eval. .... 5.015 sec ( 31.4% of XC) XC-Functional eval. .... 0.074 sec ( 0.5% of XC) XC-Potential eval. .... 7.643 sec ( 47.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.058 sec ( 1.0%) Total Energy calculation .... 0.411 sec ( 0.4%) Population analysis .... 0.252 sec ( 0.2%) Orbital Transformation .... 0.851 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.332 sec ( 5.3%) SOSCF solution .... 2.727 sec ( 2.7%) Finished LeanSCF after 100.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 176.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1364 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 ( 20 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.4890, 0.1590, 0.0935) 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 ( 2.2 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.9 sec) Property integrals calculated in 4.2 sec Maximum memory used throughout the entire PROPINT-calculation: 185.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -573.050536521264 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1364 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 ... -0.489023 0.158952 0.093525 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 60 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 ... 1364 Dimension of the CPSCF-problem ... 56803 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 = 2.9234e-17 ( 0.8 sec 15/ 15 done) CP-SCF equations solved in 0.8 sec Response densities calculated in 0.5 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1364 Dimension of the CPSCF-problem ... 56803 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 = 6.5089e-01 ( 9.4 sec 0/ 35 done) ITERATION 1: ||err||_max = 8.4118e-02 ( 9.4 sec 0/ 35 done) ITERATION 2: ||err||_max = 2.2057e-02 ( 9.4 sec 0/ 35 done) ITERATION 3: ||err||_max = 3.0685e-03 ( 9.4 sec 0/ 35 done) ITERATION 4: ||err||_max = 6.1317e-04 ( 9.5 sec 15/ 35 done) ITERATION 5: ||err||_max = 1.1144e-04 ( 5.5 sec 33/ 35 done) ITERATION 6: ||err||_max = 1.5326e-05 ( 0.6 sec 35/ 35 done) CP-SCF equations solved in 53.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1142.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1364 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 ... -0.489023 0.158952 0.093525 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, 16 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 : -573.0505365212642346 Eh Basis : AO X Y Z Electronic contribution: -2.466920397 0.684033799 0.391495510 Nuclear contribution : 4.047423500 -1.618651717 -0.978991134 ----------------------------------------- Total Dipole Moment : 1.580503103 -0.934617918 -0.587495625 ----------------------------------------- Magnitude (a.u.) : 1.927861982 Magnitude (Debye) : 4.900235730 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.118624 0.011638 0.010599 Rotational constants in MHz : 3556.261488 348.908765 317.735601 Dipole components along the rotational axes: x,y,z [a.u.] : 1.611471 -1.058212 -0.000837 x,y,z [Debye]: 4.096033 -2.689762 -0.002128 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 16 ---- Number of nuclear pairs to calculate DSO terms: 16 Number of nuclear pairs to calculate PSO terms: 16 Number of nuclear pairs to calculate FC terms: 16 Number of nuclear pairs to calculate SD terms: 16 Number of nuclear pairs to calculate SD/FC terms: 16 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.3 sec) Processing PSO nuclear pairs ... done ( 1.0 sec) Processing SD/FC nuclear pairs ... done ( 2.0 sec) ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0219 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3468 1.4102 1.0259 3.3652 -2.6311 0.9004 2.3542 0.8457 -3.1795 Paramagnetic contribution to J (Hz): 1.3654 -1.1759 -0.8621 -3.2208 2.5698 -0.8396 -2.2514 -0.7827 3.0807 Fermi-contact contribution to J (Hz): 2.2519 0.0000 0.0000 0.0000 2.2519 0.0000 0.0000 0.0000 2.2519 Spin-dipolar contribution to J (Hz): 0.0214 -0.0449 -0.0307 0.0154 0.0068 -0.0130 0.0102 -0.0146 0.0168 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1203 -0.1052 -0.0838 -0.1052 -0.0291 -0.2344 -0.0838 -0.2344 0.1494 Total spin-spin coupling tensor J (Hz): 2.1716 0.0842 0.0492 0.0546 2.1684 -0.1866 0.0291 -0.1859 2.3193 Diagonalized JT*J matrix: J[12,13](DSO) -4.160 0.821 -3.819 iso= -2.386 J[12,13](PSO) 3.969 -0.628 3.675 iso= 2.339 J[12,13](FC) 2.252 2.252 2.252 iso= 2.252 J[12,13](SD) 0.016 0.003 0.027 iso= 0.015 J[12,13](SD/FC) -0.072 -0.239 0.311 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 2.005 2.209 2.445 iso= 2.220 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3654 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.5391 0.5046 0.4738 -2.4343 -3.8148 -0.4338 -1.5072 -0.3494 -3.5586 Paramagnetic contribution to J (Hz): -1.0737 -0.5957 -0.5160 2.3542 3.6080 0.4250 1.4722 0.3403 3.3540 Fermi-contact contribution to J (Hz): -0.0394 0.0000 0.0000 0.0000 -0.0394 0.0000 0.0000 0.0000 -0.0394 Spin-dipolar contribution to J (Hz): -0.1287 0.0308 0.0174 -0.0094 -0.0216 0.0062 -0.0087 0.0073 -0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5294 0.1012 0.0407 0.1012 0.2303 -0.0762 0.0407 -0.0762 0.2990 Total spin-spin coupling tensor J (Hz): -0.2321 0.0409 0.0159 0.0118 -0.0375 -0.0788 -0.0029 -0.0780 0.0286 Diagonalized JT*J matrix: J[12,14](DSO) -3.278 -4.290 1.734 iso= -1.945 J[12,14](PSO) 3.081 4.070 -1.262 iso= 1.963 J[12,14](FC) -0.039 -0.039 -0.039 iso= -0.039 J[12,14](SD) -0.031 -0.018 -0.128 iso= -0.059 J[12,14](SD/FC) 0.349 0.192 -0.541 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.081 -0.086 -0.236 iso= -0.080 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.3732 -0.1483 -0.1528 -0.1911 0.4517 3.4147 -0.1818 3.4153 -2.2833 Paramagnetic contribution to J (Hz): 5.9730 -0.1673 -0.0645 -0.2549 -0.7085 -3.4129 -0.1243 -3.4099 1.9993 Fermi-contact contribution to J (Hz): 17.1450 0.0000 0.0000 0.0000 17.1450 0.0000 0.0000 0.0000 17.1450 Spin-dipolar contribution to J (Hz): 0.3818 -0.0364 -0.0124 -0.0005 0.1213 0.1142 0.0118 0.1134 0.0293 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7095 0.7833 0.4977 0.7833 0.2963 -0.0930 0.4977 -0.0930 0.4134 Total spin-spin coupling tensor J (Hz): 16.4172 0.4312 0.2680 0.3368 17.3059 0.0231 0.2035 0.0259 17.3037 Diagonalized JT*J matrix: J[13,14](DSO) -4.902 -4.593 1.290 iso= -2.735 J[13,14](PSO) 4.845 4.314 -1.896 iso= 2.421 J[13,14](FC) 17.145 17.145 17.145 iso= 17.145 J[13,14](SD) 0.367 -0.048 0.214 iso= 0.177 J[13,14](SD/FC) -1.223 0.464 0.760 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 16.232 17.282 17.513 iso= 17.009 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2051 -0.8218 -0.5727 -1.0653 0.0460 1.1382 -0.7357 1.1431 -0.9277 Paramagnetic contribution to J (Hz): 2.2008 0.7511 0.5264 1.0320 0.0259 -1.0554 0.7147 -1.0612 0.9304 Fermi-contact contribution to J (Hz): 0.2310 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 0.0000 0.2310 Spin-dipolar contribution to J (Hz): 0.0635 0.0041 0.0046 0.0083 0.0568 0.0348 0.0072 0.0347 0.0294 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2496 0.1521 0.0927 0.1521 0.1354 0.0382 0.0927 0.0382 0.1140 Total spin-spin coupling tensor J (Hz): 0.0406 0.0855 0.0509 0.1271 0.4952 0.1559 0.0789 0.1548 0.3772 Diagonalized JT*J matrix: J[13,15](DSO) -1.480 -1.680 0.073 iso= -1.029 J[13,15](PSO) 1.513 1.628 0.016 iso= 1.052 J[13,15](FC) 0.231 0.231 0.231 iso= 0.231 J[13,15](SD) 0.061 0.006 0.083 iso= 0.050 J[13,15](SD/FC) -0.309 0.085 0.224 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 0.015 0.270 0.628 iso= 0.304 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6835 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8183 -0.9059 -0.5851 1.2091 -0.5883 -0.2369 0.8471 -0.2984 -0.3639 Paramagnetic contribution to J (Hz): -0.6939 0.9181 0.5984 -1.1840 0.5476 0.2432 -0.8251 0.3043 0.3196 Fermi-contact contribution to J (Hz): 0.0336 0.0000 0.0000 0.0000 0.0336 0.0000 0.0000 0.0000 0.0336 Spin-dipolar contribution to J (Hz): -0.0146 0.0192 0.0123 0.0006 0.0037 -0.0028 -0.0003 -0.0023 0.0064 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0119 -0.0097 -0.0060 -0.0097 -0.0090 -0.0085 -0.0060 -0.0085 -0.0027 Total spin-spin coupling tensor J (Hz): 0.1551 0.0217 0.0197 0.0161 -0.0124 -0.0051 0.0157 -0.0049 -0.0070 Diagonalized JT*J matrix: J[13,18](DSO) -0.186 -0.787 0.840 iso= -0.045 J[13,18](PSO) 0.138 0.747 -0.711 iso= 0.058 J[13,18](FC) 0.034 0.034 0.034 iso= 0.034 J[13,18](SD) 0.008 -0.002 -0.010 iso= -0.002 J[13,18](SD/FC) 0.003 -0.010 0.007 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.004 -0.019 0.159 iso= 0.045 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1911 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.5660 -2.0655 -1.4169 2.4585 2.6905 -0.8603 1.6433 -0.9869 3.4410 Paramagnetic contribution to J (Hz): -2.4661 2.2801 1.6083 -2.2622 -3.2979 0.8263 -1.4642 0.9533 -4.0076 Fermi-contact contribution to J (Hz): -0.1288 0.0000 0.0000 0.0000 -0.1288 0.0000 0.0000 0.0000 -0.1288 Spin-dipolar contribution to J (Hz): -0.0448 0.2252 0.1500 -0.2156 -0.0471 -0.0516 -0.1476 -0.0382 -0.0120 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.0466 0.1744 0.1600 0.1744 -0.5341 -0.0094 0.1600 -0.0094 -0.5125 Total spin-spin coupling tensor J (Hz): 1.9728 0.6142 0.5015 0.1552 -1.3174 -0.0950 0.1915 -0.0813 -1.2199 Diagonalized JT*J matrix: J[13,19](DSO) 4.063 2.242 3.392 iso= 3.233 J[13,19](PSO) -4.612 -2.679 -2.480 iso= -3.257 J[13,19](FC) -0.129 -0.129 -0.129 iso= -0.129 J[13,19](SD) 0.019 -0.074 -0.049 iso= -0.035 J[13,19](SD/FC) -0.511 -0.348 0.859 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -1.170 -0.987 1.593 iso= -0.188 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3604 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1503 1.5268 1.0547 -3.7592 1.3457 -0.9056 -2.5209 -0.7428 1.9321 Paramagnetic contribution to J (Hz): -2.4635 -1.9838 -1.3296 3.3388 -1.6752 0.9552 2.2707 0.7913 -2.3288 Fermi-contact contribution to J (Hz): -0.3873 0.0000 0.0000 0.0000 -0.3873 0.0000 0.0000 0.0000 -0.3873 Spin-dipolar contribution to J (Hz): 0.0813 -0.1478 -0.0967 0.1048 0.0192 0.0314 0.0747 0.0238 -0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5854 -0.4321 -0.2688 -0.4321 -0.3350 -0.1396 -0.2688 -0.1396 -0.2502 Total spin-spin coupling tensor J (Hz): 0.9662 -1.0369 -0.6403 -0.7478 -1.0326 -0.0586 -0.4443 -0.0673 -1.0378 Diagonalized JT*J matrix: J[14,15](DSO) 2.513 2.476 1.439 iso= 2.143 J[14,15](PSO) -2.934 -2.051 -1.483 iso= -2.156 J[14,15](FC) -0.387 -0.387 -0.387 iso= -0.387 J[14,15](SD) -0.022 0.069 0.050 iso= 0.032 J[14,15](SD/FC) -0.148 0.324 -0.176 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -0.979 0.432 -0.557 iso= -0.368 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7123 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8095 0.8221 0.6107 -1.3307 -1.3216 -0.2933 -0.8460 -0.2275 -1.1281 Paramagnetic contribution to J (Hz): -0.6637 -0.8499 -0.6234 1.2941 1.2834 0.3008 0.8272 0.2353 1.0818 Fermi-contact contribution to J (Hz): 0.0709 0.0000 0.0000 0.0000 0.0709 0.0000 0.0000 0.0000 0.0709 Spin-dipolar contribution to J (Hz): -0.0010 0.0053 0.0032 -0.0100 0.0044 -0.0063 -0.0072 -0.0059 0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0675 0.0010 -0.0033 0.0010 0.0224 -0.0284 -0.0033 -0.0284 0.0449 Total spin-spin coupling tensor J (Hz): 0.1482 -0.0215 -0.0128 -0.0457 0.0595 -0.0272 -0.0292 -0.0265 0.0785 Diagonalized JT*J matrix: J[14,16](DSO) -1.499 -0.948 0.808 iso= -0.547 J[14,16](PSO) 1.460 0.897 -0.655 iso= 0.567 J[14,16](FC) 0.071 0.071 0.071 iso= 0.071 J[14,16](SD) -0.001 0.013 0.000 iso= 0.004 J[14,16](SD/FC) -0.001 0.064 -0.063 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.028 0.097 0.160 iso= 0.095 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8599 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2083 0.9278 0.6071 1.9143 0.0416 1.7574 1.2716 1.7239 -1.2635 Paramagnetic contribution to J (Hz): 3.0943 -0.7884 -0.5128 -1.8675 0.0015 -1.6506 -1.2401 -1.6144 1.2258 Fermi-contact contribution to J (Hz): -0.4212 0.0000 0.0000 0.0000 -0.4212 0.0000 0.0000 0.0000 -0.4212 Spin-dipolar contribution to J (Hz): -0.0128 -0.0823 -0.0562 0.0271 -0.0079 -0.0074 0.0178 -0.0105 -0.0025 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0245 -0.1281 -0.0960 -0.1281 -0.0820 -0.2467 -0.0960 -0.2467 0.1067 Total spin-spin coupling tensor J (Hz): -0.5724 -0.0710 -0.0579 -0.0543 -0.4680 -0.1472 -0.0467 -0.1477 -0.3547 Diagonalized JT*J matrix: J[14,19](DSO) -2.469 -2.678 0.717 iso= -1.477 J[14,19](PSO) 2.356 2.568 -0.603 iso= 1.441 J[14,19](FC) -0.421 -0.421 -0.421 iso= -0.421 J[14,19](SD) 0.004 0.020 -0.047 iso= -0.008 J[14,19](SD/FC) 0.277 0.021 -0.298 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.253 -0.490 -0.652 iso= -0.465 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4926 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7759 3.5174 2.5209 -2.6084 -2.5814 -1.1806 -1.6194 -0.9947 -1.6732 Paramagnetic contribution to J (Hz): -2.8585 -3.5450 -2.4982 2.9041 1.8208 0.9764 1.8607 0.7806 1.0908 Fermi-contact contribution to J (Hz): 8.7911 0.0000 0.0000 0.0000 8.7911 0.0000 0.0000 0.0000 8.7911 Spin-dipolar contribution to J (Hz): 0.1864 0.1775 0.1289 -0.1763 0.0522 0.0882 -0.1115 0.0988 -0.0227 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1609 0.0079 -0.0058 0.0079 0.0579 -0.0566 -0.0058 -0.0566 0.1035 Total spin-spin coupling tensor J (Hz): 9.7340 0.1578 0.1457 0.1274 8.1407 -0.1726 0.1240 -0.1717 8.2896 Diagonalized JT*J matrix: J[15,16](DSO) -3.357 -0.952 3.830 iso= -0.160 J[15,16](PSO) 2.440 0.507 -2.893 iso= 0.018 J[15,16](FC) 8.791 8.791 8.791 iso= 8.791 J[15,16](SD) 0.115 -0.086 0.187 iso= 0.072 J[15,16](SD/FC) 0.017 0.142 -0.158 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 8.006 8.402 9.756 iso= 8.721 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5607 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7488 1.9793 1.4014 -0.6659 -1.6808 -0.2428 -0.3888 -0.1640 -1.4740 Paramagnetic contribution to J (Hz): -0.6612 -1.9080 -1.3490 0.6897 1.6693 0.2733 0.4092 0.1959 1.4408 Fermi-contact contribution to J (Hz): 0.2040 0.0000 0.0000 0.0000 0.2040 0.0000 0.0000 0.0000 0.2040 Spin-dipolar contribution to J (Hz): -0.0023 -0.0252 -0.0177 0.0122 0.0190 -0.0022 0.0075 -0.0033 0.0208 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0647 0.0379 0.0209 0.0379 0.0096 -0.0537 0.0209 -0.0537 0.0550 Total spin-spin coupling tensor J (Hz): 0.2246 0.0840 0.0557 0.0739 0.2211 -0.0254 0.0489 -0.0251 0.2465 Diagonalized JT*J matrix: J[15,17](DSO) -1.444 -1.351 0.389 iso= -0.802 J[15,17](PSO) 1.431 1.296 -0.278 iso= 0.816 J[15,17](FC) 0.204 0.204 0.204 iso= 0.204 J[15,17](SD) 0.016 0.023 -0.002 iso= 0.012 J[15,17](SD/FC) -0.087 0.091 -0.004 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 0.120 0.262 0.310 iso= 0.231 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6379 -0.8937 -0.6280 0.3102 -0.0744 1.8784 0.1858 1.8412 -1.5892 Paramagnetic contribution to J (Hz): 3.5606 0.8392 0.5910 -0.2868 0.1255 -1.7957 -0.1701 -1.7610 1.5738 Fermi-contact contribution to J (Hz): 2.5624 0.0000 0.0000 0.0000 2.5624 0.0000 0.0000 0.0000 2.5624 Spin-dipolar contribution to J (Hz): 0.0042 -0.0560 -0.0380 0.0586 -0.0026 -0.0053 0.0395 -0.0088 0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1259 0.0387 0.0236 0.0387 -0.1652 -0.2508 0.0236 -0.2508 0.0394 Total spin-spin coupling tensor J (Hz): 2.6152 -0.0718 -0.0514 0.1207 2.4457 -0.1734 0.0787 -0.1793 2.5897 Diagonalized JT*J matrix: J[15,19](DSO) 1.204 -3.666 -2.839 iso= -1.767 J[15,19](PSO) -1.096 3.587 2.769 iso= 1.753 J[15,19](FC) 2.562 2.562 2.562 iso= 2.562 J[15,19](SD) -0.007 0.004 0.008 iso= 0.002 J[15,19](SD/FC) -0.338 0.130 0.208 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 2.325 2.618 2.708 iso= 2.550 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2963 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2480 5.2442 3.5583 -1.6765 1.5672 -0.8554 -1.1217 -0.6519 2.2828 Paramagnetic contribution to J (Hz): -2.9963 -4.5651 -3.0788 2.4169 -1.7003 1.0792 1.6424 0.8737 -2.5490 Fermi-contact contribution to J (Hz): 0.2780 0.0000 0.0000 0.0000 0.2780 0.0000 0.0000 0.0000 0.2780 Spin-dipolar contribution to J (Hz): 0.1872 -0.1503 -0.0983 0.1064 0.1952 0.0875 0.0750 0.0788 0.1271 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0786 0.5281 0.3640 0.5281 -0.0186 0.0884 0.3640 0.0884 -0.0602 Total spin-spin coupling tensor J (Hz): 0.7955 1.0570 0.7452 1.3750 0.3215 0.3997 0.9597 0.3890 0.0787 Diagonalized JT*J matrix: J[16,17](DSO) 2.757 -0.223 4.563 iso= 2.366 J[16,17](PSO) -3.189 -0.493 -3.564 iso= -2.415 J[16,17](FC) 0.278 0.278 0.278 iso= 0.278 J[16,17](SD) 0.071 0.253 0.185 iso= 0.170 J[16,17](SD/FC) -0.129 -0.547 0.676 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) -0.212 -0.732 2.139 iso= 0.399 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3346 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6718 0.3684 0.2284 -0.9944 -0.2066 1.8531 -0.6925 1.8937 -1.7342 Paramagnetic contribution to J (Hz): 3.5992 -0.3433 -0.2111 0.9427 0.2603 -1.7622 0.6578 -1.8005 1.7131 Fermi-contact contribution to J (Hz): 3.2554 0.0000 0.0000 0.0000 3.2554 0.0000 0.0000 0.0000 3.2554 Spin-dipolar contribution to J (Hz): 0.0138 0.0310 0.0213 -0.0305 0.0026 -0.0007 -0.0203 0.0012 0.0025 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0641 0.0250 0.0130 0.0250 -0.1159 -0.2061 0.0130 -0.2061 0.0520 Total spin-spin coupling tensor J (Hz): 3.2606 0.0810 0.0515 -0.0572 3.1957 -0.1159 -0.0420 -0.1117 3.2887 Diagonalized JT*J matrix: J[16,18](DSO) 1.083 -3.702 -2.993 iso= -1.871 J[16,18](PSO) -0.966 3.628 2.910 iso= 1.858 J[16,18](FC) 3.255 3.255 3.255 iso= 3.255 J[16,18](SD) 0.003 0.014 0.002 iso= 0.006 J[16,18](SD/FC) -0.257 0.066 0.191 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 3.118 3.262 3.365 iso= 3.248 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5331 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6355 -1.6488 -1.0956 -3.5222 -1.3300 1.9445 -2.3578 1.9962 -3.0779 Paramagnetic contribution to J (Hz): 3.6405 1.3664 0.9103 3.2407 1.3830 -1.8003 2.1728 -1.8519 2.9968 Fermi-contact contribution to J (Hz): -0.1707 0.0000 0.0000 0.0000 -0.1707 0.0000 0.0000 0.0000 -0.1707 Spin-dipolar contribution to J (Hz): -0.0655 0.0149 0.0084 0.1014 -0.0592 -0.0288 0.0671 -0.0316 -0.0312 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1719 0.2847 0.1736 0.2847 -0.0505 -0.3150 0.1736 -0.3150 0.2224 Total spin-spin coupling tensor J (Hz): -0.4032 0.0172 -0.0033 0.1046 -0.2274 -0.1997 0.0557 -0.2023 -0.0607 Diagonalized JT*J matrix: J[17,18](DSO) -4.358 -3.868 0.183 iso= -2.681 J[17,18](PSO) 4.185 3.669 0.166 iso= 2.673 J[17,18](FC) -0.171 -0.171 -0.171 iso= -0.171 J[17,18](SD) -0.012 -0.012 -0.132 iso= -0.052 J[17,18](SD/FC) 0.430 0.067 -0.497 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 0.074 -0.315 -0.450 iso= -0.230 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4949 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7742 3.4812 2.4941 -2.6700 -2.5612 -1.1804 -1.6616 -0.9946 -1.6556 Paramagnetic contribution to J (Hz): -2.8403 -3.5776 -2.5179 2.9320 1.7810 0.9557 1.8800 0.7591 1.0671 Fermi-contact contribution to J (Hz): 9.5157 0.0000 0.0000 0.0000 9.5157 0.0000 0.0000 0.0000 9.5157 Spin-dipolar contribution to J (Hz): 0.1725 0.1970 0.1417 -0.1948 0.0322 0.0782 -0.1242 0.0900 -0.0351 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2162 0.0063 -0.0090 0.0063 0.0864 -0.0548 -0.0090 -0.0548 0.1304 Total spin-spin coupling tensor J (Hz): 10.4059 0.1069 0.1089 0.0736 8.8540 -0.2013 0.0852 -0.2002 9.0226 Diagonalized JT*J matrix: J[18,19](DSO) -3.332 -0.933 3.823 iso= -0.148 J[18,19](PSO) 2.390 0.497 -2.880 iso= 0.003 J[18,19](FC) 9.516 9.516 9.516 iso= 9.516 J[18,19](SD) 0.089 -0.092 0.173 iso= 0.057 J[18,19](SD/FC) 0.048 0.168 -0.215 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 8.711 9.155 10.416 iso= 9.428 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 12 H 13 H 14 H 15 H 16 H 17 H 12 H 0.000 2.220 -0.080 0.000 0.000 0.000 13 H 2.220 0.000 17.009 0.304 0.000 0.000 14 H -0.080 17.009 0.000 -0.368 0.095 0.000 15 H 0.000 0.304 -0.368 0.000 8.721 0.231 16 H 0.000 0.000 0.095 8.721 0.000 0.399 17 H 0.000 0.000 0.000 0.231 0.399 0.000 18 H 0.000 0.045 0.000 0.000 3.248 -0.230 19 H 0.000 -0.188 -0.465 2.550 0.000 0.000 18 H 19 H 12 H 0.000 0.000 13 H 0.045 -0.188 14 H 0.000 -0.465 15 H 0.000 2.550 16 H 3.248 0.000 17 H -0.230 0.000 18 H 0.000 9.428 19 H 9.428 0.000 NMR spin-spin coupling calculation done in 3.3 sec Maximum memory used throughout the entire PROP-calculation: 188.9 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 ... 180.731 sec (= 3.012 min) Startup calculation ... 10.474 sec (= 0.175 min) 5.8 % SCF iterations ... 103.623 sec (= 1.727 min) 57.3 % Property integrals ... 5.192 sec (= 0.087 min) 2.9 % SCF Response ... 57.028 sec (= 0.950 min) 31.6 % Property calculations ... 4.414 sec (= 0.074 min) 2.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 1 seconds 654 msec