***************** * 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 12:05:33 2026 * Host name: algochem-pc1 * Process ID: 28429 * Working dir.: /home/kilian/NMRProject/Vanilla/m-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 4.579374 0.385663 -0.048745 C 3.544755 -0.498489 0.016542 C 2.239493 0.193213 -0.040537 C 1.090098 -0.526312 0.010773 C -0.282443 -0.025993 -0.031257 C -0.601400 1.349489 -0.133565 C -1.939905 1.755993 -0.168112 C -2.983250 0.821444 -0.102963 C -2.682165 -0.551593 -0.001128 O -3.722041 -1.425720 0.059106 C -1.338534 -0.964391 0.034165 O 3.718244 -1.704662 0.110051 H 5.389833 -0.166187 -0.003387 H 2.256300 1.290166 -0.124288 H 1.214014 -1.620948 0.094671 H 0.200834 2.098839 -0.185567 H -2.182420 2.826602 -0.247704 H -4.037675 1.131754 -0.129482 H -3.364965 -2.330855 0.126202 H -1.098149 -2.038012 0.114320 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115 1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260 2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604 3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401 6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132 9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694 10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401 13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671 16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093 17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686 18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487 19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362506376731 0.00000000 0.00000000 C 2 1 0 1.478316122380 111.40648627 0.00000000 C 3 2 1 1.357003245298 119.88780528 179.95396692 C 4 3 2 1.461490478704 127.79623059 179.96862322 C 5 4 3 1.415680481972 123.11237907 359.84880773 C 6 5 4 1.399297906898 119.97059905 180.02158909 C 7 6 5 1.402210759703 121.12995993 0.00000000 C 8 7 6 1.409344935713 119.58473044 0.00000000 O 9 8 7 1.359804486778 117.78149935 180.02324558 C 9 8 7 1.406055492793 119.47120655 0.02316444 O 2 1 3 1.222168430345 122.43198805 179.99692690 H 1 2 3 0.981549571517 105.06651930 179.97137296 H 3 2 1 1.100273870206 117.12531607 359.95067339 H 4 3 2 1.104817641946 115.67179124 0.00000000 H 6 5 4 1.099003649339 120.09531939 0.00000000 H 7 6 5 1.100614393223 119.67920357 179.99882191 H 8 7 6 1.099457881906 121.62562736 180.00207329 H 10 9 8 0.975333025800 108.64130012 179.96117695 H 11 9 8 1.103119134043 119.72240170 179.96966938 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.574763907744 0.00000000 0.00000000 C 2 1 0 2.793612610659 111.40648627 0.00000000 C 3 2 1 2.564364496456 119.88780528 179.95396692 C 4 3 2 2.761816752084 127.79623059 179.96862322 C 5 4 3 2.675248404065 123.11237907 359.84880773 C 6 5 4 2.644289823807 119.97059905 180.02158909 C 7 6 5 2.649794317876 121.12995993 0.00000000 C 8 7 6 2.663275956726 119.58473044 0.00000000 O 9 8 7 2.569658075687 117.78149935 180.02324558 C 9 8 7 2.657059810475 119.47120655 0.02316444 O 2 1 3 2.309563622876 122.43198805 179.99692690 H 1 2 3 1.854859877035 105.06651930 179.97137296 H 3 2 1 2.079216287000 117.12531607 359.95067339 H 4 3 2 2.087802771203 115.67179124 0.00000000 H 6 5 4 2.076815917430 120.09531939 0.00000000 H 7 6 5 2.079859782244 119.67920357 179.99882191 H 8 7 6 2.077674292584 121.62562736 180.00207329 H 10 9 8 1.843112308132 108.64130012 179.96117695 H 11 9 8 2.084593056429 119.72240170 179.96966938 --------------------- 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 2C basis set group => 2 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 11O basis set group => 1 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 2C basis set group => 2 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 11O basis set group => 1 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 2C basis set group => 2 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 11O basis set group => 1 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 2C basis set group => 2 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 11O basis set group => 1 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 2C basis set group => 2 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 11O basis set group => 1 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 ... 53752 Total number of primitive shell pairs ... 168826 Primitive shell pairs kept ... 80197 la=0 lb=0: 7393 shell pairs la=1 lb=0: 12373 shell pairs la=1 lb=1: 5276 shell pairs la=2 lb=0: 7560 shell pairs la=2 lb=1: 6475 shell pairs la=2 lb=2: 2009 shell pairs la=3 lb=0: 3807 shell pairs la=3 lb=1: 3292 shell pairs la=3 lb=2: 1971 shell pairs la=3 lb=3: 522 shell pairs la=4 lb=0: 1159 shell pairs la=4 lb=1: 957 shell pairs la=4 lb=2: 602 shell pairs la=4 lb=3: 305 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 = 73.69 MB left = 4022.31 MB needed = 28.41 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.734e-06 Time for diagonalization ... 0.190 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.130 sec Total time needed ... 0.332 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 ... 102800 Total number of batches ... 1616 Average number of points per batch ... 63 Average number of grid points per atom ... 5140 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 8.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 166.5 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 .... 614.9051772208 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 = 85.998707479 EX = -72.797221143 EC = -2.868620063 EX+EC = -75.665841206 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 ( 1.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.5 sec Maximum memory used throughout the entire GUESS-calculation: 136.2 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 -572.7444476436986633 0.00e+00 8.57e-04 4.66e-02 2.88e-01 0.700 7.4 Warning: op=0 Small HOMO/LUMO gap ( 0.095) - skipping pre-diagonalization Will do a full diagonalization 2 -572.8980896765034458 -1.54e-01 5.62e-04 1.39e-02 8.33e-02 0.700 8.0 ***Turning on AO-DIIS*** 3 -572.9477599844525457 -4.97e-02 2.57e-04 7.70e-03 2.30e-02 0.700 7.6 4 -572.9783781920699539 -3.06e-02 4.33e-04 1.50e-02 1.07e-02 0.000 8.5 5 -573.0488649617117289 -7.05e-02 1.31e-04 3.30e-03 7.54e-03 0.000 7.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -573.0495360003020551 -6.71e-04 6.83e-05 1.86e-03 2.69e-03 7.4 *** Restarting incremental Fock matrix formation *** 7 -573.0495962555434062 -6.03e-05 6.58e-05 2.64e-03 4.83e-04 7.3 8 -573.0495594269979165 3.68e-05 1.88e-05 7.71e-04 1.23e-03 6.5 9 -573.0496079685550512 -4.85e-05 1.54e-05 5.10e-04 1.22e-04 6.8 10 -573.0496055334029961 2.44e-06 4.49e-06 1.53e-04 3.20e-04 5.6 11 -573.0496090412187868 -3.51e-06 5.96e-06 2.19e-04 7.36e-05 5.7 12 -573.0496089533386339 8.79e-08 2.45e-06 7.90e-05 1.13e-04 5.7 13 -573.0496092166439439 -2.63e-07 2.49e-06 8.17e-05 2.00e-05 5.5 14 -573.0496089320907913 2.85e-07 1.45e-06 4.41e-05 2.98e-05 5.5 15 -573.0496093667139803 -4.35e-07 1.41e-06 3.39e-05 6.62e-06 5.3 16 -573.0496096736743539 -3.07e-07 7.76e-07 2.44e-05 1.45e-05 5.2 17 -573.0496093889597660 2.85e-07 1.80e-06 4.30e-05 2.88e-06 4.9 18 -573.0496093024886477 8.65e-08 9.28e-07 2.15e-05 5.10e-06 5.3 19 -573.0496096183725285 -3.16e-07 2.17e-06 5.26e-05 1.06e-06 5.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -573.04960964173790 Eh -15593.47264 eV Components: Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV Electronic Energy : -1187.95478686258480 Eh -32325.89317 eV One Electron Energy: -1999.13984833627683 Eh -54399.36088 eV Two Electron Energy: 811.18506147369203 Eh 22073.46772 eV Virial components: Potential Energy : -1143.47079386442783 Eh -31115.42218 eV Kinetic Energy : 570.42118422269004 Eh 15521.94954 eV Virial Ratio : 2.00460786782074 DFT components: N(Alpha) : 43.000059435438 electrons N(Beta) : 43.000059435438 electrons N(Total) : 86.000118870876 electrons E(X) : -73.971364158318 Eh E(C) : -2.872049153611 Eh E(XC) : -76.843413311929 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.1588e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.2611e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1721e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6917e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0589e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.5905e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.800773 -511.5950 1 2.0000 -18.798640 -511.5370 2 2.0000 -18.735557 -509.8204 3 2.0000 -10.009966 -272.3850 4 2.0000 -9.966916 -271.2136 5 2.0000 -9.922266 -269.9986 6 2.0000 -9.920004 -269.9370 7 2.0000 -9.910711 -269.6842 8 2.0000 -9.909551 -269.6526 9 2.0000 -9.908388 -269.6209 10 2.0000 -9.905645 -269.5463 11 2.0000 -9.903631 -269.4915 12 2.0000 -1.012941 -27.5635 13 2.0000 -0.994067 -27.0499 14 2.0000 -0.924738 -25.1634 15 2.0000 -0.794497 -21.6194 16 2.0000 -0.738626 -20.0990 17 2.0000 -0.690694 -18.7947 18 2.0000 -0.681528 -18.5453 19 2.0000 -0.615137 -16.7387 20 2.0000 -0.579517 -15.7695 21 2.0000 -0.557095 -15.1593 22 2.0000 -0.521058 -14.1787 23 2.0000 -0.478426 -13.0186 24 2.0000 -0.475711 -12.9447 25 2.0000 -0.450136 -12.2488 26 2.0000 -0.432908 -11.7800 27 2.0000 -0.423058 -11.5120 28 2.0000 -0.402133 -10.9426 29 2.0000 -0.401039 -10.9128 30 2.0000 -0.389472 -10.5981 31 2.0000 -0.383786 -10.4433 32 2.0000 -0.367341 -9.9959 33 2.0000 -0.356299 -9.6954 34 2.0000 -0.342901 -9.3308 35 2.0000 -0.329927 -8.9778 36 2.0000 -0.326388 -8.8815 37 2.0000 -0.313544 -8.5320 38 2.0000 -0.286740 -7.8026 39 2.0000 -0.275187 -7.4882 40 2.0000 -0.237102 -6.4519 41 2.0000 -0.231756 -6.3064 42 2.0000 -0.212789 -5.7903 43 0.0000 -0.109873 -2.9898 44 0.0000 -0.053366 -1.4522 45 0.0000 -0.028687 -0.7806 46 0.0000 -0.028421 -0.7734 47 0.0000 -0.012731 -0.3464 48 0.0000 -0.005034 -0.1370 49 0.0000 0.009927 0.2701 50 0.0000 0.015330 0.4172 51 0.0000 0.027868 0.7583 52 0.0000 0.029302 0.7974 53 0.0000 0.040789 1.1099 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.349172 1 C : 0.448454 2 C : -0.155125 3 C : -0.037139 4 C : 0.075463 5 C : -0.143162 6 C : -0.053288 7 C : -0.143644 8 C : 0.203957 9 O : -0.359428 10 C : -0.111110 11 O : -0.447543 12 H : 0.261052 13 H : 0.082437 14 H : 0.105710 15 H : 0.103749 16 H : 0.096795 17 H : 0.117944 18 H : 0.247123 19 H : 0.056927 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.786751 s : 3.786751 pz : 1.732747 p : 4.525403 px : 1.245628 py : 1.547029 dz2 : 0.004345 d : 0.034286 dxz : 0.003723 dyz : 0.005847 dx2y2 : 0.005296 dxy : 0.015076 f0 : 0.000448 f : 0.002530 f+1 : 0.000471 f-1 : 0.000294 f+2 : 0.000061 f-2 : 0.000329 f+3 : 0.000407 f-3 : 0.000519 g0 : 0.000012 g : 0.000202 g+1 : 0.000010 g-1 : 0.000016 g+2 : 0.000004 g-2 : 0.000027 g+3 : 0.000005 g-3 : 0.000020 g+4 : 0.000054 g-4 : 0.000054 1 C s : 2.994903 s : 2.994903 pz : 0.782273 p : 2.312644 px : 0.787630 py : 0.742741 dz2 : 0.009014 d : 0.223021 dxz : 0.031940 dyz : 0.057277 dx2y2 : 0.050887 dxy : 0.073903 f0 : 0.002338 f : 0.019396 f+1 : 0.001031 f-1 : 0.001546 f+2 : 0.001955 f-2 : 0.002556 f+3 : 0.006591 f-3 : 0.003379 g0 : 0.000054 g : 0.001581 g+1 : 0.000075 g-1 : 0.000172 g+2 : 0.000120 g-2 : 0.000108 g+3 : 0.000041 g-3 : 0.000188 g+4 : 0.000441 g-4 : 0.000380 2 C s : 3.199341 s : 3.199341 pz : 0.997601 p : 2.857171 px : 0.896281 py : 0.963290 dz2 : 0.007602 d : 0.090403 dxz : 0.017704 dyz : 0.007202 dx2y2 : 0.035835 dxy : 0.022060 f0 : 0.001248 f : 0.007733 f+1 : 0.000812 f-1 : 0.000762 f+2 : 0.000444 f-2 : 0.000674 f+3 : 0.002428 f-3 : 0.001366 g0 : 0.000013 g : 0.000477 g+1 : 0.000027 g-1 : 0.000016 g+2 : 0.000032 g-2 : 0.000029 g+3 : 0.000003 g-3 : 0.000082 g+4 : 0.000148 g-4 : 0.000127 3 C s : 3.191717 s : 3.191717 pz : 0.871005 p : 2.726295 px : 0.874569 py : 0.980721 dz2 : 0.006936 d : 0.110557 dxz : 0.028242 dyz : 0.004988 dx2y2 : 0.043674 dxy : 0.026717 f0 : 0.001202 f : 0.008090 f+1 : 0.000762 f-1 : 0.000672 f+2 : 0.000576 f-2 : 0.000838 f+3 : 0.002559 f-3 : 0.001480 g0 : 0.000013 g : 0.000480 g+1 : 0.000044 g-1 : 0.000013 g+2 : 0.000029 g-2 : 0.000028 g+3 : 0.000008 g-3 : 0.000076 g+4 : 0.000139 g-4 : 0.000129 4 C s : 3.175238 s : 3.175238 pz : 0.936453 p : 2.578668 px : 0.809868 py : 0.832346 dz2 : 0.007378 d : 0.158995 dxz : 0.024867 dyz : 0.027655 dx2y2 : 0.049420 dxy : 0.049674 f0 : 0.001729 f : 0.011093 f+1 : 0.000927 f-1 : 0.000849 f+2 : 0.000923 f-2 : 0.001022 f+3 : 0.003253 f-3 : 0.002390 g0 : 0.000015 g : 0.000543 g+1 : 0.000033 g-1 : 0.000038 g+2 : 0.000032 g-2 : 0.000035 g+3 : 0.000034 g-3 : 0.000068 g+4 : 0.000140 g-4 : 0.000147 5 C s : 3.180748 s : 3.180748 pz : 0.966391 p : 2.844382 px : 0.947871 py : 0.930120 dz2 : 0.006652 d : 0.109216 dxz : 0.015473 dyz : 0.015469 dx2y2 : 0.025865 dxy : 0.045757 f0 : 0.001298 f : 0.008325 f+1 : 0.000801 f-1 : 0.000841 f+2 : 0.001121 f-2 : 0.000370 f+3 : 0.002045 f-3 : 0.001848 g0 : 0.000015 g : 0.000491 g+1 : 0.000026 g-1 : 0.000024 g+2 : 0.000031 g-2 : 0.000032 g+3 : 0.000035 g-3 : 0.000050 g+4 : 0.000152 g-4 : 0.000126 6 C s : 3.147652 s : 3.147652 pz : 0.935520 p : 2.794699 px : 0.884572 py : 0.974606 dz2 : 0.006030 d : 0.101992 dxz : 0.025212 dyz : 0.007641 dx2y2 : 0.035692 dxy : 0.027416 f0 : 0.001307 f : 0.008442 f+1 : 0.000752 f-1 : 0.000841 f+2 : 0.000517 f-2 : 0.001086 f+3 : 0.002129 f-3 : 0.001810 g0 : 0.000014 g : 0.000503 g+1 : 0.000040 g-1 : 0.000018 g+2 : 0.000031 g-2 : 0.000032 g+3 : 0.000032 g-3 : 0.000054 g+4 : 0.000137 g-4 : 0.000145 7 C s : 3.192690 s : 3.192690 pz : 0.976837 p : 2.857487 px : 0.986228 py : 0.894422 dz2 : 0.006512 d : 0.084745 dxz : 0.008733 dyz : 0.021526 dx2y2 : 0.028298 dxy : 0.019676 f0 : 0.001321 f : 0.008232 f+1 : 0.000908 f-1 : 0.000828 f+2 : 0.000610 f-2 : 0.000892 f+3 : 0.002112 f-3 : 0.001560 g0 : 0.000015 g : 0.000491 g+1 : 0.000018 g-1 : 0.000030 g+2 : 0.000034 g-2 : 0.000030 g+3 : 0.000032 g-3 : 0.000053 g+4 : 0.000133 g-4 : 0.000145 8 C s : 3.082521 s : 3.082521 pz : 0.933752 p : 2.537257 px : 0.809848 py : 0.793656 dz2 : 0.007335 d : 0.160002 dxz : 0.038322 dyz : 0.035068 dx2y2 : 0.061974 dxy : 0.017304 f0 : 0.002227 f : 0.015336 f+1 : 0.001069 f-1 : 0.001142 f+2 : 0.001093 f-2 : 0.002454 f+3 : 0.004050 f-3 : 0.003300 g0 : 0.000033 g : 0.000927 g+1 : 0.000090 g-1 : 0.000074 g+2 : 0.000050 g-2 : 0.000081 g+3 : 0.000049 g-3 : 0.000090 g+4 : 0.000247 g-4 : 0.000212 9 O s : 3.795132 s : 3.795132 pz : 1.768886 p : 4.523100 px : 1.505873 py : 1.248342 dz2 : 0.004275 d : 0.038146 dxz : 0.007676 dyz : 0.004211 dx2y2 : 0.010025 dxy : 0.011959 f0 : 0.000489 f : 0.002831 f+1 : 0.000336 f-1 : 0.000497 f+2 : 0.000055 f-2 : 0.000387 f+3 : 0.000601 f-3 : 0.000467 g0 : 0.000013 g : 0.000218 g+1 : 0.000020 g-1 : 0.000009 g+2 : 0.000008 g-2 : 0.000024 g+3 : 0.000010 g-3 : 0.000017 g+4 : 0.000050 g-4 : 0.000067 10 C s : 3.185028 s : 3.185028 pz : 0.997751 p : 2.836865 px : 0.898557 py : 0.940556 dz2 : 0.007637 d : 0.080364 dxz : 0.023277 dyz : 0.006352 dx2y2 : 0.020127 dxy : 0.022971 f0 : 0.001408 f : 0.008370 f+1 : 0.000840 f-1 : 0.000836 f+2 : 0.000546 f-2 : 0.001052 f+3 : 0.002078 f-3 : 0.001610 g0 : 0.000015 g : 0.000483 g+1 : 0.000037 g-1 : 0.000016 g+2 : 0.000031 g-2 : 0.000029 g+3 : 0.000029 g-3 : 0.000054 g+4 : 0.000134 g-4 : 0.000137 11 O s : 3.892871 s : 3.892871 pz : 1.425788 p : 4.514556 px : 1.772582 py : 1.316185 dz2 : 0.003658 d : 0.037007 dxz : 0.000816 dyz : 0.013811 dx2y2 : 0.009468 dxy : 0.009254 f0 : 0.000395 f : 0.002898 f+1 : 0.000056 f-1 : 0.000232 f+2 : 0.000729 f-2 : 0.000104 f+3 : 0.000817 f-3 : 0.000564 g0 : 0.000009 g : 0.000211 g+1 : 0.000002 g-1 : 0.000048 g+2 : 0.000018 g-2 : 0.000008 g+3 : 0.000009 g-3 : 0.000034 g+4 : 0.000041 g-4 : 0.000043 12 H s : 0.647902 s : 0.647902 pz : 0.033868 p : 0.081666 px : 0.022117 py : 0.025681 dz2 : 0.000547 d : 0.009133 dxz : 0.002627 dyz : 0.001304 dx2y2 : 0.002719 dxy : 0.001937 f0 : 0.000035 f : 0.000247 f+1 : 0.000020 f-1 : 0.000012 f+2 : 0.000012 f-2 : 0.000048 f+3 : 0.000077 f-3 : 0.000043 13 H s : 0.867702 s : 0.867702 pz : 0.017212 p : 0.045825 px : 0.013422 py : 0.015190 dz2 : 0.000243 d : 0.004006 dxz : 0.000058 dyz : 0.001563 dx2y2 : 0.000616 dxy : 0.001527 f0 : 0.000007 f : 0.000030 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000010 f-2 : 0.000000 f+3 : 0.000010 f-3 : 0.000000 14 H s : 0.843218 s : 0.843218 pz : 0.014165 p : 0.046967 px : 0.015818 py : 0.016983 dz2 : 0.000231 d : 0.004076 dxz : 0.000118 dyz : 0.001367 dx2y2 : 0.000809 dxy : 0.001552 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : 0.000010 f-3 : 0.000003 15 H s : 0.845012 s : 0.845012 pz : 0.018829 p : 0.047325 px : 0.016524 py : 0.011972 dz2 : 0.000242 d : 0.003884 dxz : 0.000834 dyz : 0.000698 dx2y2 : 0.001546 dxy : 0.000564 f0 : 0.000007 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000009 f+3 : 0.000006 f-3 : 0.000004 16 H s : 0.856457 s : 0.856457 pz : 0.017721 p : 0.043004 px : 0.011467 py : 0.013816 dz2 : 0.000216 d : 0.003717 dxz : 0.000127 dyz : 0.001344 dx2y2 : 0.000667 dxy : 0.001363 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000004 17 H s : 0.836996 s : 0.836996 pz : 0.017149 p : 0.041326 px : 0.013570 py : 0.010608 dz2 : 0.000209 d : 0.003706 dxz : 0.001361 dyz : 0.000120 dx2y2 : 0.000784 dxy : 0.001232 f0 : 0.000007 f : 0.000028 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000004 18 H s : 0.651035 s : 0.651035 pz : 0.040178 p : 0.091829 px : 0.027752 py : 0.023899 dz2 : 0.000583 d : 0.009759 dxz : 0.000589 dyz : 0.003773 dx2y2 : 0.002164 dxy : 0.002651 f0 : 0.000039 f : 0.000254 f+1 : 0.000008 f-1 : 0.000029 f+2 : 0.000038 f-2 : 0.000025 f+3 : 0.000052 f-3 : 0.000062 19 H s : 0.891685 s : 0.891685 pz : 0.019866 p : 0.047289 px : 0.012643 py : 0.014779 dz2 : 0.000287 d : 0.004065 dxz : 0.000139 dyz : 0.001456 dx2y2 : 0.000717 dxy : 0.001466 f0 : 0.000007 f : 0.000033 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000008 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.585390 1 C : -0.602895 2 C : 0.109812 3 C : 0.128340 4 C : -0.098123 5 C : 0.110647 6 C : 0.095972 7 C : 0.120377 8 C : -0.250767 9 O : 0.594794 10 C : 0.126365 11 O : 0.222057 12 H : -0.326957 13 H : -0.087365 14 H : -0.067293 15 H : -0.084841 16 H : -0.080720 17 H : -0.077947 18 H : -0.336331 19 H : -0.080516 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.069413 s : 3.069413 pz : 1.469127 p : 4.159642 px : 1.221082 py : 1.469433 dz2 : 0.021339 d : 0.167087 dxz : 0.019024 dyz : 0.015236 dx2y2 : 0.053844 dxy : 0.057643 f0 : 0.001476 f : 0.017380 f+1 : 0.001432 f-1 : 0.000959 f+2 : 0.000149 f-2 : 0.002524 f+3 : 0.005835 f-3 : 0.005005 g0 : 0.000054 g : 0.001088 g+1 : 0.000127 g-1 : 0.000093 g+2 : 0.000092 g-2 : 0.000143 g+3 : 0.000063 g-3 : 0.000116 g+4 : 0.000071 g-4 : 0.000329 1 C s : 2.612080 s : 2.612080 pz : 0.701647 p : 2.595786 px : 0.889826 py : 1.004312 dz2 : 0.095948 d : 1.188705 dxz : 0.122848 dyz : 0.217283 dx2y2 : 0.323461 dxy : 0.429165 f0 : 0.009877 f : 0.191613 f+1 : 0.007804 f-1 : 0.015249 f+2 : 0.022388 f-2 : 0.023126 f+3 : 0.073644 f-3 : 0.039525 g0 : 0.000680 g : 0.014711 g+1 : 0.000825 g-1 : 0.002742 g+2 : 0.001409 g-2 : 0.001914 g+3 : 0.000343 g-3 : 0.000931 g+4 : 0.002895 g-4 : 0.002972 2 C s : 2.608485 s : 2.608485 pz : 0.804366 p : 2.756924 px : 0.981559 py : 0.970998 dz2 : 0.043738 d : 0.475222 dxz : 0.068514 dyz : 0.023429 dx2y2 : 0.192171 dxy : 0.147370 f0 : 0.002970 f : 0.047095 f+1 : 0.004091 f-1 : 0.003066 f+2 : 0.002761 f-2 : 0.006205 f+3 : 0.018700 f-3 : 0.009301 g0 : 0.000099 g : 0.002462 g+1 : 0.000306 g-1 : 0.000182 g+2 : 0.000325 g-2 : 0.000340 g+3 : 0.000025 g-3 : 0.000168 g+4 : 0.000605 g-4 : 0.000409 3 C s : 2.600941 s : 2.600941 pz : 0.723988 p : 2.689888 px : 0.996477 py : 0.969423 dz2 : 0.042331 d : 0.528537 dxz : 0.114290 dyz : 0.020209 dx2y2 : 0.205086 dxy : 0.146620 f0 : 0.002714 f : 0.049707 f+1 : 0.004192 f-1 : 0.002643 f+2 : 0.003599 f-2 : 0.007593 f+3 : 0.019057 f-3 : 0.009908 g0 : 0.000089 g : 0.002588 g+1 : 0.000489 g-1 : 0.000166 g+2 : 0.000341 g-2 : 0.000308 g+3 : 0.000041 g-3 : 0.000127 g+4 : 0.000643 g-4 : 0.000384 4 C s : 2.589690 s : 2.589690 pz : 0.785945 p : 2.746651 px : 0.964137 py : 0.996569 dz2 : 0.054084 d : 0.689594 dxz : 0.090868 dyz : 0.110791 dx2y2 : 0.212900 dxy : 0.220950 f0 : 0.004396 f : 0.068969 f+1 : 0.004228 f-1 : 0.004067 f+2 : 0.007579 f-2 : 0.009206 f+3 : 0.023257 f-3 : 0.016237 g0 : 0.000109 g : 0.003221 g+1 : 0.000349 g-1 : 0.000428 g+2 : 0.000367 g-2 : 0.000389 g+3 : 0.000100 g-3 : 0.000167 g+4 : 0.000652 g-4 : 0.000659 5 C s : 2.592550 s : 2.592550 pz : 0.789537 p : 2.732150 px : 0.977886 py : 0.964726 dz2 : 0.043059 d : 0.511234 dxz : 0.058004 dyz : 0.062032 dx2y2 : 0.144703 dxy : 0.203436 f0 : 0.002797 f : 0.050937 f+1 : 0.003465 f-1 : 0.003622 f+2 : 0.009051 f-2 : 0.002765 f+3 : 0.016033 f-3 : 0.013204 g0 : 0.000095 g : 0.002482 g+1 : 0.000298 g-1 : 0.000277 g+2 : 0.000353 g-2 : 0.000323 g+3 : 0.000076 g-3 : 0.000088 g+4 : 0.000637 g-4 : 0.000335 6 C s : 2.600642 s : 2.600642 pz : 0.769211 p : 2.721362 px : 0.993819 py : 0.958331 dz2 : 0.040577 d : 0.528176 dxz : 0.108498 dyz : 0.027126 dx2y2 : 0.196040 dxy : 0.155936 f0 : 0.002644 f : 0.051310 f+1 : 0.003696 f-1 : 0.003148 f+2 : 0.004079 f-2 : 0.008816 f+3 : 0.016079 f-3 : 0.012849 g0 : 0.000087 g : 0.002539 g+1 : 0.000463 g-1 : 0.000192 g+2 : 0.000321 g-2 : 0.000351 g+3 : 0.000055 g-3 : 0.000087 g+4 : 0.000460 g-4 : 0.000522 7 C s : 2.598833 s : 2.598833 pz : 0.793171 p : 2.733625 px : 0.967183 py : 0.973271 dz2 : 0.043801 d : 0.494508 dxz : 0.030889 dyz : 0.087141 dx2y2 : 0.183791 dxy : 0.148886 f0 : 0.002892 f : 0.050140 f+1 : 0.003368 f-1 : 0.003849 f+2 : 0.005035 f-2 : 0.007051 f+3 : 0.015722 f-3 : 0.012222 g0 : 0.000102 g : 0.002517 g+1 : 0.000211 g-1 : 0.000372 g+2 : 0.000361 g-2 : 0.000304 g+3 : 0.000061 g-3 : 0.000130 g+4 : 0.000369 g-4 : 0.000607 8 C s : 2.588038 s : 2.588038 pz : 0.784549 p : 2.648780 px : 0.934426 py : 0.929804 dz2 : 0.070701 d : 0.884700 dxz : 0.148283 dyz : 0.130165 dx2y2 : 0.263961 dxy : 0.271591 f0 : 0.007422 f : 0.121712 f+1 : 0.008536 f-1 : 0.006745 f+2 : 0.009657 f-2 : 0.022756 f+3 : 0.033954 f-3 : 0.032642 g0 : 0.000335 g : 0.007537 g+1 : 0.001110 g-1 : 0.000840 g+2 : 0.000627 g-2 : 0.001031 g+3 : 0.000186 g-3 : 0.000478 g+4 : 0.001442 g-4 : 0.001488 9 O s : 3.051026 s : 3.051026 pz : 1.504147 p : 4.155080 px : 1.426644 py : 1.224289 dz2 : 0.018427 d : 0.180053 dxz : 0.026366 dyz : 0.019090 dx2y2 : 0.066819 dxy : 0.049352 f0 : 0.002019 f : 0.017874 f+1 : 0.000861 f-1 : 0.001392 f+2 : 0.000388 f-2 : 0.002680 f+3 : 0.006349 f-3 : 0.004186 g0 : 0.000045 g : 0.001173 g+1 : 0.000134 g-1 : 0.000129 g+2 : 0.000109 g-2 : 0.000134 g+3 : 0.000102 g-3 : 0.000135 g+4 : 0.000066 g-4 : 0.000319 10 C s : 2.591197 s : 2.591197 pz : 0.808256 p : 2.731859 px : 0.975906 py : 0.947697 dz2 : 0.045668 d : 0.497402 dxz : 0.095992 dyz : 0.025039 dx2y2 : 0.185701 dxy : 0.145003 f0 : 0.002993 f : 0.050657 f+1 : 0.004130 f-1 : 0.003203 f+2 : 0.004127 f-2 : 0.008097 f+3 : 0.015458 f-3 : 0.012649 g0 : 0.000095 g : 0.002520 g+1 : 0.000422 g-1 : 0.000178 g+2 : 0.000344 g-2 : 0.000321 g+3 : 0.000078 g-3 : 0.000099 g+4 : 0.000455 g-4 : 0.000527 11 O s : 3.282565 s : 3.282565 pz : 1.309069 p : 4.336651 px : 1.548635 py : 1.478946 dz2 : 0.015608 d : 0.140378 dxz : 0.001467 dyz : 0.031586 dx2y2 : 0.041637 dxy : 0.050080 f0 : 0.001476 f : 0.016742 f+1 : 0.000418 f-1 : 0.001981 f+2 : 0.002497 f-2 : 0.000356 f+3 : 0.006102 f-3 : 0.003912 g0 : 0.000069 g : 0.001607 g+1 : 0.000008 g-1 : 0.000217 g+2 : 0.000147 g-2 : 0.000080 g+3 : 0.000051 g-3 : 0.000162 g+4 : 0.000382 g-4 : 0.000491 12 H s : 0.679765 s : 0.679765 pz : 0.122334 p : 0.456596 px : 0.168003 py : 0.166259 dz2 : 0.015116 d : 0.180350 dxz : 0.042219 dyz : 0.019473 dx2y2 : 0.052701 dxy : 0.050841 f0 : 0.001381 f : 0.010246 f+1 : 0.000893 f-1 : 0.000524 f+2 : 0.000369 f-2 : 0.001992 f+3 : 0.003089 f-3 : 0.001998 13 H s : 0.788860 s : 0.788860 pz : 0.064975 p : 0.236516 px : 0.055520 py : 0.116021 dz2 : 0.004714 d : 0.060331 dxz : 0.000206 dyz : 0.019901 dx2y2 : 0.013881 dxy : 0.021630 f0 : 0.000207 f : 0.001658 f+1 : 0.000035 f-1 : 0.000171 f+2 : 0.000364 f-2 : 0.000015 f+3 : 0.000584 f-3 : 0.000281 14 H s : 0.771201 s : 0.771201 pz : 0.053921 p : 0.233971 px : 0.060019 py : 0.120032 dz2 : 0.004820 d : 0.060492 dxz : 0.000421 dyz : 0.017540 dx2y2 : 0.015176 dxy : 0.022535 f0 : 0.000178 f : 0.001628 f+1 : 0.000039 f-1 : 0.000170 f+2 : 0.000312 f-2 : 0.000023 f+3 : 0.000584 f-3 : 0.000322 15 H s : 0.787438 s : 0.787438 pz : 0.067455 p : 0.235918 px : 0.089960 py : 0.078503 dz2 : 0.004530 d : 0.059824 dxz : 0.010763 dyz : 0.009063 dx2y2 : 0.021914 dxy : 0.013554 f0 : 0.000210 f : 0.001662 f+1 : 0.000102 f-1 : 0.000094 f+2 : 0.000012 f-2 : 0.000362 f+3 : 0.000474 f-3 : 0.000406 16 H s : 0.794994 s : 0.794994 pz : 0.063360 p : 0.225442 px : 0.053370 py : 0.108712 dz2 : 0.004570 d : 0.058655 dxz : 0.001140 dyz : 0.017556 dx2y2 : 0.014886 dxy : 0.020504 f0 : 0.000194 f : 0.001628 f+1 : 0.000043 f-1 : 0.000159 f+2 : 0.000276 f-2 : 0.000076 f+3 : 0.000477 f-3 : 0.000404 17 H s : 0.790601 s : 0.790601 pz : 0.065484 p : 0.226022 px : 0.106806 py : 0.053732 dz2 : 0.004411 d : 0.059664 dxz : 0.018323 dyz : 0.001549 dx2y2 : 0.015698 dxy : 0.019683 f0 : 0.000213 f : 0.001659 f+1 : 0.000145 f-1 : 0.000047 f+2 : 0.000262 f-2 : 0.000114 f+3 : 0.000466 f-3 : 0.000413 18 H s : 0.675530 s : 0.675530 pz : 0.133715 p : 0.470165 px : 0.141718 py : 0.194732 dz2 : 0.015206 d : 0.180177 dxz : 0.008870 dyz : 0.055521 dx2y2 : 0.042346 dxy : 0.058234 f0 : 0.001465 f : 0.010458 f+1 : 0.000342 f-1 : 0.001111 f+2 : 0.001396 f-2 : 0.001148 f+3 : 0.002373 f-3 : 0.002624 19 H s : 0.785283 s : 0.785283 pz : 0.069899 p : 0.232975 px : 0.054122 py : 0.108954 dz2 : 0.004638 d : 0.060600 dxz : 0.001197 dyz : 0.019163 dx2y2 : 0.015183 dxy : 0.020420 f0 : 0.000210 f : 0.001658 f+1 : 0.000042 f-1 : 0.000158 f+2 : 0.000303 f-2 : 0.000081 f+3 : 0.000463 f-3 : 0.000400 ***************************** * 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 8.3492 8.0000 -0.3492 2.1269 2.1269 0.0000 1 C 5.5515 6.0000 0.4485 4.0817 4.0817 -0.0000 2 C 6.1551 6.0000 -0.1551 3.9427 3.9427 -0.0000 3 C 6.0371 6.0000 -0.0371 3.9614 3.9614 -0.0000 4 C 5.9245 6.0000 0.0755 3.9020 3.9020 0.0000 5 C 6.1432 6.0000 -0.1432 3.9820 3.9820 0.0000 6 C 6.0533 6.0000 -0.0533 3.9874 3.9874 0.0000 7 C 6.1436 6.0000 -0.1436 3.9541 3.9541 0.0000 8 C 5.7960 6.0000 0.2040 3.9858 3.9858 0.0000 9 O 8.3594 8.0000 -0.3594 2.1264 2.1264 0.0000 10 C 6.1111 6.0000 -0.1111 3.9759 3.9759 0.0000 11 O 8.4475 8.0000 -0.4475 2.0441 2.0441 -0.0000 12 H 0.7389 1.0000 0.2611 1.0290 1.0290 -0.0000 13 H 0.9176 1.0000 0.0824 1.0516 1.0516 0.0000 14 H 0.8943 1.0000 0.1057 1.0396 1.0396 -0.0000 15 H 0.8963 1.0000 0.1037 1.0304 1.0304 -0.0000 16 H 0.9032 1.0000 0.0968 1.0254 1.0254 0.0000 17 H 0.8821 1.0000 0.1179 1.0282 1.0282 0.0000 18 H 0.7529 1.0000 0.2471 1.0337 1.0337 -0.0000 19 H 0.9431 1.0000 0.0569 1.0531 1.0531 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1075 B( 0-O , 12-H ) : 0.9365 B( 1-C , 2-C ) : 1.0508 B( 1-C , 11-O ) : 1.8301 B( 2-C , 3-C ) : 1.7098 B( 2-C , 13-H ) : 0.9993 B( 3-C , 4-C ) : 1.0775 B( 3-C , 14-H ) : 0.9836 B( 4-C , 5-C ) : 1.3311 B( 4-C , 10-C ) : 1.3369 B( 5-C , 6-C ) : 1.4398 B( 5-C , 15-H ) : 0.9930 B( 6-C , 7-C ) : 1.4082 B( 6-C , 16-H ) : 0.9836 B( 7-C , 8-C ) : 1.3632 B( 7-C , 17-H ) : 0.9841 B( 8-C , 9-O ) : 1.0753 B( 8-C , 10-C ) : 1.3936 B( 9-O , 18-H ) : 0.9736 B( 10-C , 19-H ) : 1.0125 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 7 sec Total time .... 127.345 sec Sum of individual times .... 123.186 sec ( 96.7%) SCF preparation .... 0.727 sec ( 0.6%) Fock matrix formation .... 109.195 sec ( 85.7%) Startup .... 0.349 sec ( 0.3% of F) Split-RI-J .... 91.215 sec ( 83.5% of F) XC integration .... 20.261 sec ( 18.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.776 sec ( 13.7% of XC) Density eval. .... 6.206 sec ( 30.6% of XC) XC-Functional eval. .... 0.097 sec ( 0.5% of XC) XC-Potential eval. .... 8.881 sec ( 43.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.280 sec ( 1.0%) Total Energy calculation .... 0.522 sec ( 0.4%) Population analysis .... 0.390 sec ( 0.3%) Orbital Transformation .... 1.344 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.836 sec ( 3.8%) SOSCF solution .... 4.892 sec ( 3.8%) Finished LeanSCF after 127.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 176.7 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 ... ( 0.4155, -0.2769, -0.0395) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 3.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec) Property integrals calculated in 5.7 sec Maximum memory used throughout the entire PROPINT-calculation: 185.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -573.049609641738 ------------------------- -------------------- ************************************************************ * 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 ... 0.415527 -0.276903 -0.039475 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 = 3.5823e-17 ( 1.1 sec 15/ 15 done) CP-SCF equations solved in 1.1 sec Response densities calculated in 0.7 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 = 6.5239e-01 ( 14.6 sec 0/ 35 done) ITERATION 1: ||err||_max = 8.7313e-02 ( 12.4 sec 0/ 35 done) ITERATION 2: ||err||_max = 2.3518e-02 ( 13.1 sec 0/ 35 done) ITERATION 3: ||err||_max = 3.5605e-03 ( 13.1 sec 2/ 35 done) ITERATION 4: ||err||_max = 6.6936e-04 ( 12.5 sec 19/ 35 done) ITERATION 5: ||err||_max = 1.2034e-04 ( 5.8 sec 32/ 35 done) ITERATION 6: ||err||_max = 1.6507e-05 ( 1.3 sec 35/ 35 done) CP-SCF equations solved in 72.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1142.9 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 ... 0.415527 -0.276903 -0.039475 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 : -573.0496096417379022 Eh Basis : AO X Y Z Electronic contribution: 2.597530863 -1.944122826 0.152627769 Nuclear contribution : -3.114369467 2.183385539 -0.173783666 ----------------------------------------- Total Dipole Moment : -0.516838605 0.239262712 -0.021155897 ----------------------------------------- Magnitude (a.u.) : 0.569926628 Magnitude (Debye) : 1.448638362 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087399 0.012642 0.011044 Rotational constants in MHz : 2620.150791 378.992512 331.100608 Dipole components along the rotational axes: x,y,z [a.u.] : -0.527513 0.215739 -0.001628 x,y,z [Debye]: -1.340833 0.548365 -0.004138 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 ( 0.5 sec) Processing PSO nuclear pairs ... done ( 1.2 sec) Processing SD/FC nuclear pairs ... done ( 2.1 sec) ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4575 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2089 -2.0063 0.1682 -4.4246 -3.4117 -0.0839 0.3504 -0.0752 -4.3152 Paramagnetic contribution to J (Hz): 0.5826 1.7941 -0.1504 4.1919 3.2504 0.0812 -0.3308 0.0727 4.1274 Fermi-contact contribution to J (Hz): 0.4097 0.0000 0.0000 0.0000 0.4097 0.0000 0.0000 0.0000 0.4097 Spin-dipolar contribution to J (Hz): -0.0456 0.0343 -0.0028 0.0480 0.0114 -0.0011 -0.0039 -0.0011 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4662 0.2533 -0.0215 0.2533 0.0589 0.0275 -0.0215 0.0275 0.4073 Total spin-spin coupling tensor J (Hz): 0.2717 0.0754 -0.0064 0.0687 0.3187 0.0238 -0.0059 0.0238 0.6262 Diagonalized JT*J matrix: J[12,13](DSO) 1.755 -5.369 -4.322 iso= -2.645 J[12,13](PSO) -1.354 5.180 4.134 iso= 2.653 J[12,13](FC) 0.410 0.410 0.410 iso= 0.410 J[12,13](SD) -0.065 0.031 -0.003 iso= -0.012 J[12,13](SD/FC) -0.527 0.118 0.410 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 0.219 0.370 0.628 iso= 0.406 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4231 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5693 -0.1142 0.0179 2.5220 -2.4316 0.0256 -0.1837 0.0173 -2.2064 Paramagnetic contribution to J (Hz): -0.4846 0.1900 -0.0232 -2.3890 2.4453 -0.0331 0.1740 -0.0250 2.1179 Fermi-contact contribution to J (Hz): 0.0348 0.0000 0.0000 0.0000 0.0348 0.0000 0.0000 0.0000 0.0348 Spin-dipolar contribution to J (Hz): 0.0104 -0.0514 0.0039 0.0197 0.0235 0.0007 -0.0016 0.0005 0.0315 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0099 -0.0868 0.0064 -0.0868 -0.0594 0.0096 0.0064 0.0096 0.0694 Total spin-spin coupling tensor J (Hz): 0.1200 -0.0624 0.0050 0.0660 0.0125 0.0029 -0.0049 0.0023 0.0472 Diagonalized JT*J matrix: J[12,14](DSO) -1.230 -2.204 -0.634 iso= -1.356 J[12,14](PSO) 1.324 2.115 0.639 iso= 1.360 J[12,14](FC) 0.035 0.035 0.035 iso= 0.035 J[12,14](SD) 0.011 0.031 0.023 iso= 0.022 J[12,14](SD/FC) -0.112 0.070 0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.028 0.047 0.105 iso= 0.060 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8414 2.1280 -0.1664 2.2431 2.1857 -0.5119 -0.1748 -0.5113 -4.5643 Paramagnetic contribution to J (Hz): 5.6261 -1.7727 0.1395 -1.7641 -2.7298 0.5346 0.1384 0.5338 4.2969 Fermi-contact contribution to J (Hz): 16.8562 0.0000 0.0000 0.0000 16.8562 0.0000 0.0000 0.0000 16.8562 Spin-dipolar contribution to J (Hz): 0.4118 0.0396 -0.0015 -0.0757 0.2157 -0.0217 0.0074 -0.0213 -0.0598 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1425 -0.6587 0.0438 -0.6587 0.6644 -0.0169 0.0438 -0.0169 0.4781 Total spin-spin coupling tensor J (Hz): 15.9102 -0.2639 0.0155 -0.2554 17.1921 -0.0160 0.0148 -0.0158 17.0071 Diagonalized JT*J matrix: J[13,14](DSO) -4.724 -4.603 1.106 iso= -2.740 J[13,14](PSO) 4.653 4.337 -1.797 iso= 2.398 J[13,14](FC) 16.856 16.856 16.856 iso= 16.856 J[13,14](SD) 0.398 -0.061 0.231 iso= 0.189 J[13,14](SD/FC) -1.324 0.477 0.848 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 15.859 17.006 17.244 iso= 16.703 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2097 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3455 2.1635 -0.1687 -3.2555 2.1998 0.1333 0.2320 0.1372 3.9828 Paramagnetic contribution to J (Hz): -2.4667 -2.7749 0.2151 2.6577 -2.6085 -0.1433 -0.1864 -0.1469 -4.5170 Fermi-contact contribution to J (Hz): -0.0365 0.0000 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0000 -0.0365 Spin-dipolar contribution to J (Hz): -0.0483 -0.2889 0.0209 0.2724 -0.0741 0.0077 -0.0217 0.0061 0.0217 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.8221 -0.5233 0.0368 -0.5233 -0.3373 -0.0099 0.0368 -0.0099 -0.4849 Total spin-spin coupling tensor J (Hz): 1.6160 -1.4236 0.1040 -0.8488 -0.8566 -0.0122 0.0606 -0.0136 -1.0339 Diagonalized JT*J matrix: J[13,15](DSO) 3.993 2.127 3.408 iso= 3.176 J[13,15](PSO) -4.528 -2.602 -2.462 iso= -3.197 J[13,15](FC) -0.037 -0.037 -0.037 iso= -0.037 J[13,15](SD) 0.022 -0.072 -0.051 iso= -0.034 J[13,15](SD/FC) -0.486 -0.376 0.861 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -1.035 -0.959 1.720 iso= -0.092 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6987 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6628 0.7468 -0.0557 -1.7571 -0.6623 0.0288 0.1321 0.0334 -0.2403 Paramagnetic contribution to J (Hz): -0.5558 -0.8009 0.0601 1.6945 0.6440 -0.0310 -0.1271 -0.0357 0.1938 Fermi-contact contribution to J (Hz): 0.0057 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0057 Spin-dipolar contribution to J (Hz): -0.0248 -0.0136 0.0009 0.0012 0.0016 0.0004 -0.0002 0.0002 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0305 -0.0025 0.0003 -0.0025 -0.0283 0.0020 0.0003 0.0020 -0.0021 Total spin-spin coupling tensor J (Hz): 0.1183 -0.0702 0.0056 -0.0640 -0.0394 0.0001 0.0050 -0.0000 -0.0372 Diagonalized JT*J matrix: J[13,16](DSO) -0.238 -0.828 0.827 iso= -0.080 J[13,16](PSO) 0.191 0.787 -0.696 iso= 0.094 J[13,16](FC) 0.006 0.006 0.006 iso= 0.006 J[13,16](SD) 0.006 -0.007 -0.017 iso= -0.006 J[13,16](SD/FC) -0.002 -0.022 0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.037 -0.064 0.143 iso= 0.014 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7314 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5648 1.4857 -0.1134 1.8194 0.2093 -0.1337 -0.1343 -0.1308 -1.6126 Paramagnetic contribution to J (Hz): 1.5907 -1.3711 0.1051 -1.7540 -0.1107 0.1226 0.1298 0.1196 1.5600 Fermi-contact contribution to J (Hz): 0.2188 0.0000 0.0000 0.0000 0.2188 0.0000 0.0000 0.0000 0.2188 Spin-dipolar contribution to J (Hz): 0.0593 0.0004 0.0002 -0.0077 0.0786 -0.0055 0.0007 -0.0057 0.0055 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2966 -0.0666 0.0035 -0.0666 0.2115 -0.0098 0.0035 -0.0098 0.0851 Total spin-spin coupling tensor J (Hz): 0.0073 0.0485 -0.0045 -0.0088 0.6074 -0.0265 -0.0003 -0.0266 0.2568 Diagonalized JT*J matrix: J[13,19](DSO) -1.520 -1.622 0.174 iso= -0.989 J[13,19](PSO) 1.548 1.569 -0.077 iso= 1.013 J[13,19](FC) 0.219 0.219 0.219 iso= 0.219 J[13,19](SD) 0.059 0.005 0.079 iso= 0.048 J[13,19](SD/FC) -0.298 0.084 0.214 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) 0.008 0.255 0.609 iso= 0.291 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8655 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7160 -0.0010 -0.0028 -1.2113 1.7264 -0.3216 0.0849 -0.3088 -2.4476 Paramagnetic contribution to J (Hz): 3.5613 -0.1019 0.0103 1.2124 -1.5659 0.3009 -0.0853 0.2880 2.3343 Fermi-contact contribution to J (Hz): -0.4203 0.0000 0.0000 0.0000 -0.4203 0.0000 0.0000 0.0000 -0.4203 Spin-dipolar contribution to J (Hz): 0.0111 0.1068 -0.0079 -0.0445 -0.0207 0.0016 0.0034 0.0023 0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0496 0.0897 -0.0071 0.0897 -0.3179 0.0433 -0.0071 0.0433 0.2683 Total spin-spin coupling tensor J (Hz): -0.5143 0.0936 -0.0075 0.0464 -0.5985 0.0243 -0.0042 0.0248 -0.2618 Diagonalized JT*J matrix: J[14,15](DSO) -2.471 -3.011 1.045 iso= -1.479 J[14,15](PSO) 2.356 2.884 -0.910 iso= 1.443 J[14,15](FC) -0.420 -0.420 -0.420 iso= -0.420 J[14,15](SD) 0.004 0.030 -0.040 iso= -0.002 J[14,15](SD/FC) 0.271 0.042 -0.314 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -0.260 -0.475 -0.640 iso= -0.458 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6338 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8457 -1.1388 0.0890 1.9544 -0.2791 0.0532 -0.1400 0.0390 0.3104 Paramagnetic contribution to J (Hz): -0.7245 1.1699 -0.0906 -1.9288 0.2266 -0.0528 0.1389 -0.0386 -0.3582 Fermi-contact contribution to J (Hz): 0.0042 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0042 Spin-dipolar contribution to J (Hz): 0.0149 -0.0087 0.0006 0.0021 0.0115 -0.0000 -0.0002 -0.0001 0.0113 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0291 -0.0055 0.0007 -0.0055 -0.0223 0.0012 0.0007 0.0012 -0.0068 Total spin-spin coupling tensor J (Hz): 0.1695 0.0169 -0.0002 0.0223 -0.0591 0.0016 -0.0006 0.0015 -0.0391 Diagonalized JT*J matrix: J[14,18](DSO) 0.314 -0.328 0.891 iso= 0.292 J[14,18](PSO) -0.362 0.273 -0.767 iso= -0.285 J[14,18](FC) 0.004 0.004 0.004 iso= 0.004 J[14,18](SD) 0.011 0.012 0.015 iso= 0.013 J[14,18](SD/FC) -0.007 -0.022 0.028 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.039 -0.061 0.171 iso= 0.024 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3496 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6261 -2.5123 0.1972 3.8792 0.4632 0.1838 -0.2807 0.1519 2.6439 Paramagnetic contribution to J (Hz): -2.7509 2.7690 -0.2098 -3.6578 -0.9334 -0.1798 0.2706 -0.1478 -3.0754 Fermi-contact contribution to J (Hz): -0.3734 0.0000 0.0000 0.0000 -0.3734 0.0000 0.0000 0.0000 -0.3734 Spin-dipolar contribution to J (Hz): 0.1056 0.1762 -0.0126 -0.1523 0.0316 -0.0048 0.0124 -0.0033 -0.0223 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7921 0.2376 -0.0119 0.2376 -0.6349 0.0369 -0.0119 0.0369 -0.1571 Total spin-spin coupling tensor J (Hz): 1.3994 0.6705 -0.0371 0.3067 -1.4469 0.0360 -0.0096 0.0376 -0.9843 Diagonalized JT*J matrix: J[14,19](DSO) 2.657 2.143 1.934 iso= 2.244 J[14,19](PSO) -3.088 -1.851 -1.821 iso= -2.253 J[14,19](FC) -0.373 -0.373 -0.373 iso= -0.373 J[14,19](SD) -0.023 0.075 0.063 iso= 0.038 J[14,19](SD/FC) -0.154 0.187 -0.033 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.981 0.181 -0.231 iso= -0.344 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2317 1.7293 -0.1111 -5.6072 -2.8172 0.1115 0.4276 0.1383 -1.0282 Paramagnetic contribution to J (Hz): -2.4571 -2.4745 0.1703 5.2780 2.0625 -0.0891 -0.3990 -0.1175 0.5925 Fermi-contact contribution to J (Hz): 8.2531 0.0000 0.0000 0.0000 8.2531 0.0000 0.0000 0.0000 8.2531 Spin-dipolar contribution to J (Hz): 0.1793 0.1981 -0.0136 -0.2513 0.1177 -0.0159 0.0193 -0.0142 -0.0837 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1881 0.0628 -0.0058 0.0628 0.0023 0.0133 -0.0058 0.0133 0.1858 Total spin-spin coupling tensor J (Hz): 9.0190 -0.4844 0.0398 -0.5177 7.6184 0.0198 0.0420 0.0199 7.9195 Diagonalized JT*J matrix: J[15,16](DSO) -3.392 -1.020 3.798 iso= -0.205 J[15,16](PSO) 2.466 0.585 -2.853 iso= 0.066 J[15,16](FC) 8.253 8.253 8.253 iso= 8.253 J[15,16](SD) 0.109 -0.085 0.189 iso= 0.071 J[15,16](SD/FC) 0.020 0.187 -0.207 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 7.456 7.921 9.181 iso= 8.186 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3478 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7407 2.0840 -0.1407 -0.1784 -3.0328 0.0271 0.0250 0.0350 -2.6580 Paramagnetic contribution to J (Hz): -0.6168 -1.9898 0.1345 0.1911 2.9407 -0.0256 -0.0252 -0.0331 2.5867 Fermi-contact contribution to J (Hz): 1.0964 0.0000 0.0000 0.0000 1.0964 0.0000 0.0000 0.0000 1.0964 Spin-dipolar contribution to J (Hz): 0.0170 0.0941 -0.0069 -0.0952 0.0208 -0.0016 0.0070 -0.0008 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3598 -0.1282 0.0073 -0.1282 0.1273 0.0075 0.0073 0.0075 0.2327 Total spin-spin coupling tensor J (Hz): 0.8776 0.0601 -0.0058 -0.2107 1.1524 0.0075 0.0141 0.0085 1.2625 Diagonalized JT*J matrix: J[15,17](DSO) 0.939 -3.233 -2.656 iso= -1.650 J[15,17](PSO) -0.804 3.130 2.584 iso= 1.637 J[15,17](FC) 1.096 1.096 1.096 iso= 1.096 J[15,17](SD) 0.017 0.021 0.005 iso= 0.014 J[15,17](SD/FC) -0.388 0.155 0.233 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 0.860 1.170 1.263 iso= 1.097 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3464 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2454 0.5264 -0.0402 2.0444 0.8284 -0.2574 -0.1523 -0.2641 -2.7583 Paramagnetic contribution to J (Hz): 3.1484 -0.4609 0.0353 -1.9613 -0.7286 0.2450 0.1462 0.2516 2.6861 Fermi-contact contribution to J (Hz): 1.7048 0.0000 0.0000 0.0000 1.7048 0.0000 0.0000 0.0000 1.7048 Spin-dipolar contribution to J (Hz): -0.0146 -0.0674 0.0049 0.0657 -0.0296 0.0032 -0.0049 0.0027 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0647 -0.1519 0.0104 -0.1519 -0.2905 0.0378 0.0104 0.0378 0.2259 Total spin-spin coupling tensor J (Hz): 1.6579 -0.1538 0.0105 -0.0031 1.4845 0.0285 -0.0007 0.0279 1.8681 Diagonalized JT*J matrix: J[15,19](DSO) 1.163 -3.561 -2.777 iso= -1.725 J[15,19](PSO) -1.038 3.440 2.704 iso= 1.702 J[15,19](FC) 1.705 1.705 1.705 iso= 1.705 J[15,19](SD) -0.028 -0.016 0.010 iso= -0.012 J[15,19](SD/FC) -0.349 0.120 0.229 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 1.453 1.688 1.870 iso= 1.670 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5156 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4736 7.2577 -0.5281 -0.0065 -0.2794 -0.0670 0.0063 -0.0417 -1.1858 Paramagnetic contribution to J (Hz): -0.3970 -6.5558 0.4782 1.1019 0.2558 0.0409 -0.0851 0.0143 0.7583 Fermi-contact contribution to J (Hz): 8.7214 0.0000 0.0000 0.0000 8.7214 0.0000 0.0000 0.0000 8.7214 Spin-dipolar contribution to J (Hz): 0.1380 0.2448 -0.0174 -0.1811 0.1473 -0.0168 0.0142 -0.0152 -0.0724 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0840 -0.1248 0.0085 -0.1248 -0.1038 0.0209 0.0085 0.0209 0.1878 Total spin-spin coupling tensor J (Hz): 8.8521 0.8219 -0.0588 0.7895 8.7413 -0.0220 -0.0561 -0.0217 8.4094 Diagonalized JT*J matrix: J[16,17](DSO) -3.553 -1.189 3.750 iso= -0.331 J[16,17](PSO) 2.678 0.760 -2.821 iso= 0.206 J[16,17](FC) 8.721 8.721 8.721 iso= 8.721 J[16,17](SD) 0.112 -0.074 0.175 iso= 0.071 J[16,17](SD/FC) 0.029 0.189 -0.219 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 7.988 8.408 9.607 iso= 8.668 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9971 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0179 -0.7990 0.0577 -0.8364 0.5396 -0.2423 0.0606 -0.2428 -2.6961 Paramagnetic contribution to J (Hz): 2.9388 0.7810 -0.0565 0.8027 -0.4666 0.2334 -0.0582 0.2340 2.6502 Fermi-contact contribution to J (Hz): 0.1994 0.0000 0.0000 0.0000 0.1994 0.0000 0.0000 0.0000 0.1994 Spin-dipolar contribution to J (Hz): 0.1436 -0.0044 0.0009 0.0294 0.0916 -0.0058 -0.0017 -0.0059 0.0136 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1771 -0.0637 0.0035 -0.0637 0.0204 0.0097 0.0035 0.0097 0.1567 Total spin-spin coupling tensor J (Hz): 0.0868 -0.0861 0.0056 -0.0680 0.3845 -0.0050 0.0042 -0.0051 0.3238 Diagonalized JT*J matrix: J[16,19](DSO) -3.197 -2.714 0.737 iso= -1.725 J[16,19](PSO) 3.114 2.668 -0.659 iso= 1.707 J[16,19](FC) 0.199 0.199 0.199 iso= 0.199 J[16,19](SD) 0.146 0.013 0.089 iso= 0.083 J[16,19](SD/FC) -0.195 0.157 0.038 iso= -0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 0.068 0.323 0.404 iso= 0.265 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7896 -0.9283 0.0664 -3.1669 1.0768 -0.4093 0.2297 -0.3991 -4.3258 Paramagnetic contribution to J (Hz): 4.5349 0.8204 -0.0588 3.0653 -0.6751 0.3669 -0.2226 0.3566 4.1556 Fermi-contact contribution to J (Hz): -0.1015 0.0000 0.0000 0.0000 -0.1015 0.0000 0.0000 0.0000 -0.1015 Spin-dipolar contribution to J (Hz): 0.0004 -0.0628 0.0045 0.0817 -0.1363 0.0096 -0.0060 0.0091 -0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1061 0.0533 -0.0055 0.0533 -0.5228 0.0702 -0.0055 0.0702 0.4167 Total spin-spin coupling tensor J (Hz): -0.2498 -0.1175 0.0067 0.0334 -0.3590 0.0374 -0.0043 0.0368 0.1341 Diagonalized JT*J matrix: J[17,18](DSO) -4.356 -3.753 0.070 iso= -2.680 J[17,18](PSO) 4.183 3.565 0.268 iso= 2.672 J[17,18](FC) -0.101 -0.101 -0.101 iso= -0.101 J[17,18](SD) -0.010 -0.009 -0.128 iso= -0.049 J[17,18](SD/FC) 0.422 0.060 -0.482 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 0.137 -0.238 -0.374 iso= -0.158 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3299 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5406 -1.5098 0.1158 -3.2025 -1.0294 -0.1514 0.2411 -0.1462 -2.9239 Paramagnetic contribution to J (Hz): 1.5606 1.4770 -0.1130 3.0608 1.0593 0.1425 -0.2303 0.1377 2.8405 Fermi-contact contribution to J (Hz): 3.1711 0.0000 0.0000 0.0000 3.1711 0.0000 0.0000 0.0000 3.1711 Spin-dipolar contribution to J (Hz): 0.0227 0.0453 -0.0033 -0.0365 0.0216 -0.0017 0.0028 -0.0013 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0853 0.1614 -0.0130 0.1614 -0.1118 0.0235 -0.0130 0.0235 0.1969 Total spin-spin coupling tensor J (Hz): 3.1284 0.1739 -0.0135 -0.0168 3.1108 0.0130 0.0006 0.0137 3.2858 Diagonalized JT*J matrix: J[17,19](DSO) 1.097 -3.656 -2.935 iso= -1.831 J[17,19](PSO) -0.985 3.594 2.851 iso= 1.820 J[17,19](FC) 3.171 3.171 3.171 iso= 3.171 J[17,19](SD) 0.018 0.027 0.001 iso= 0.015 J[17,19](SD/FC) -0.262 0.063 0.199 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 3.040 3.198 3.287 iso= 3.175 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2857 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.2490 5.4261 -0.3889 -2.9557 0.3524 0.1801 0.2236 0.2153 2.9639 Paramagnetic contribution to J (Hz): -3.2318 -5.2812 0.3844 3.1794 -1.0590 -0.1595 -0.2340 -0.1951 -3.4032 Fermi-contact contribution to J (Hz): 0.2675 0.0000 0.0000 0.0000 0.2675 0.0000 0.0000 0.0000 0.2675 Spin-dipolar contribution to J (Hz): 0.2075 -0.1950 0.0152 0.1268 0.2440 -0.0119 -0.0090 -0.0126 0.0778 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7199 0.0680 -0.0012 0.0680 -0.5865 0.0334 -0.0012 0.0334 -0.1334 Total spin-spin coupling tensor J (Hz): 2.2122 0.0179 0.0095 0.4185 -0.7816 0.0420 -0.0205 0.0409 -0.2274 Diagonalized JT*J matrix: J[18,19](DSO) 2.979 0.514 4.072 iso= 2.522 J[18,19](PSO) -3.416 -1.191 -3.086 iso= -2.565 J[18,19](FC) 0.268 0.268 0.268 iso= 0.268 J[18,19](SD) 0.077 0.240 0.212 iso= 0.176 J[18,19](SD/FC) -0.131 -0.575 0.706 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -0.224 -0.744 2.171 iso= 0.401 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 12 H 13 H 14 H 15 H 16 H 17 H 12 H 0.000 0.406 0.060 0.000 0.000 0.000 13 H 0.406 0.000 16.703 -0.092 0.014 0.000 14 H 0.060 16.703 0.000 -0.458 0.000 0.000 15 H 0.000 -0.092 -0.458 0.000 8.186 1.097 16 H 0.000 0.014 0.000 8.186 0.000 8.668 17 H 0.000 0.000 0.000 1.097 8.668 0.000 18 H 0.000 0.000 0.024 0.000 0.000 -0.158 19 H 0.000 0.291 -0.344 1.670 0.265 3.175 18 H 19 H 12 H 0.000 0.000 13 H 0.000 0.291 14 H 0.024 -0.344 15 H 0.000 1.670 16 H 0.000 0.265 17 H -0.158 3.175 18 H 0.000 0.401 19 H 0.401 0.000 NMR spin-spin coupling calculation done in 4.0 sec Maximum memory used throughout the entire PROP-calculation: 189.0 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 228.687 sec (= 3.811 min) Startup calculation ... 9.210 sec (= 0.153 min) 4.0 % SCF iterations ... 130.290 sec (= 2.171 min) 57.0 % Property integrals ... 6.659 sec (= 0.111 min) 2.9 % SCF Response ... 77.460 sec (= 1.291 min) 33.9 % Property calculations ... 5.068 sec (= 0.084 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 49 seconds 482 msec