***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) 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 Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 12:24:27 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 39988 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine *********************************** *************************************** 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> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538990 0.667376 -0.119400 C 1.711847 -0.731498 -0.243810 N 0.542209 -1.489587 -0.190685 C 0.310643 1.377121 0.049491 C -0.808729 0.470830 0.100473 C -0.692575 -0.913073 -0.024079 N -2.169485 0.702061 0.241681 C -2.762371 -0.528753 0.198159 N -1.898613 -1.535162 0.035083 H -3.892971 1.887964 0.292015 O 2.815294 -1.239313 -0.389898 O 0.264285 2.605599 0.132768 C -2.803488 1.993055 0.448835 C 2.769896 1.449709 -0.182485 H -3.850994 -0.642611 0.289064 H 3.284288 1.282443 -1.148930 H 3.462121 1.142963 0.625625 H 2.488362 2.511199 -0.072104 H -2.387319 2.732216 -0.259876 H -2.613699 2.364268 1.475943 H 0.646834 -2.501191 -0.284080 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633 1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734 2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711 7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466 8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297 9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828 10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800 11 O 8.0000 0 15.999 0.499426 4.923869 0.250895 12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175 13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847 14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 16 H 1.0000 0 1.008 6.542461 2.159887 1.182260 17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257 18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094 19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128 20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414993236176 0.00000000 0.00000000 N 2 1 0 1.394838430998 115.56393974 0.00000000 C 1 2 3 1.428670181433 127.34073012 359.84620129 C 4 1 2 1.441164881403 111.07425989 0.73612440 C 3 2 1 1.372886549606 122.04519960 359.78951776 N 5 4 1 1.387466888312 131.34235335 180.49734116 C 7 5 4 1.366861761875 105.78908557 178.87867424 N 8 7 5 1.336237531138 113.68463011 359.73844959 H 7 5 4 2.092678529818 154.77144788 11.67453903 O 2 1 3 1.223443116691 122.07439727 179.91107446 O 4 1 2 1.232169760779 122.38705858 180.88571696 C 10 7 5 1.105716888706 41.04310060 335.07209708 C 1 2 3 1.459847327959 115.02370774 180.25726224 H 8 7 5 1.098329367411 121.37486421 179.90823521 H 14 1 2 1.107516583372 110.38886937 59.57424058 H 14 1 2 1.107388970164 110.30922307 300.62165648 H 14 1 2 1.103723868736 107.21743520 180.05125803 H 13 10 7 1.105362792029 110.09605596 120.45921443 H 13 10 7 1.108498894701 109.38656386 238.74128722 H 3 2 1 1.021279427711 116.67690944 179.66525032 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.673949697724 0.00000000 0.00000000 N 2 1 0 2.635862635655 115.56393974 0.00000000 C 1 2 3 2.699795378607 127.34073012 359.84620129 C 4 1 2 2.723406939677 111.07425989 0.73612440 C 3 2 1 2.594379591699 122.04519960 359.78951776 N 5 4 1 2.621932438793 131.34235335 180.49734116 C 7 5 4 2.582994392873 105.78908557 178.87867424 N 8 7 5 2.525122983717 113.68463011 359.73844959 H 7 5 4 3.954589307693 154.77144788 11.67453903 O 2 1 3 2.311972430977 122.07439727 179.91107446 O 4 1 2 2.328463398371 122.38705858 180.88571696 C 10 7 5 2.089502101306 41.04310060 335.07209708 C 1 2 3 2.758711647180 115.02370774 180.25726224 H 8 7 5 2.075541709250 121.37486421 179.90823521 H 14 1 2 2.092903031350 110.38886937 59.57424058 H 14 1 2 2.092661877335 110.30922307 300.62165648 H 14 1 2 2.085735839383 107.21743520 180.05125803 H 13 10 7 2.088832955562 110.09605596 120.45921443 H 13 10 7 2.094759330740 109.38656386 238.74128722 H 3 2 1 1.929938424582 116.67690944 179.66525032 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 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 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 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 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 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 Atom 20H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 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 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 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 Atom 20H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 21 Number of basis functions ... 1449 Number of shells ... 445 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 ... 7449 # of shells in Aux-J ... 1667 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7449 # of shells in Aux-JK ... 1667 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7449 # of shells in Aux-C ... 1667 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 => 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 ... 99235 Shell pairs after pre-screening ... 63199 Total number of primitive shell pairs ... 189778 Primitive shell pairs kept ... 93926 la=0 lb=0: 8536 shell pairs la=1 lb=0: 14329 shell pairs la=1 lb=1: 6082 shell pairs la=2 lb=0: 8920 shell pairs la=2 lb=1: 7595 shell pairs la=2 lb=2: 2409 shell pairs la=3 lb=0: 4537 shell pairs la=3 lb=1: 3910 shell pairs la=3 lb=2: 2430 shell pairs la=3 lb=3: 658 shell pairs la=4 lb=0: 1401 shell pairs la=4 lb=1: 1176 shell pairs la=4 lb=2: 749 shell pairs la=4 lb=3: 397 shell pairs la=4 lb=4: 70 shell pairs Checking whether 4 symmetric matrices of dimension 1449 fit in memory :Max Core in MB = 4096.00 MB in use = 85.23 MB left = 4010.77 MB needed = 32.06 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 8.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 9.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.198e-06 Time for diagonalization ... 1.032 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.410 sec Total time needed ... 2.039 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 ... 108707 Total number of batches ... 1710 Average number of points per batch ... 63 Average number of grid points per atom ... 5177 Grids setup in 2.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 35.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 718.1 MB ------------------------------------------------------------------------------- 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 .... 7449 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 1449 Nuclear Repulsion ENuc .... 806.3962342859 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 ( 7.2 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.6 sec) promolecular density results # of electrons = 93.997632469 EX = -80.672462593 EC = -3.191668151 EX+EC = -83.864130744 Transforming the Hamiltonian ... done ( 0.4 sec) Diagonalizing the Hamiltonian ... done ( 1.0 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 14.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 15.5 sec Maximum memory used throughout the entire GUESS-calculation: 346.9 MB ------------------------------------------------------------------------------------------- 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 -640.2871861293928077 0.00e+00 3.18e-04 5.70e-02 3.04e-01 0.700 95.1 2 -640.4662409583125964 -1.79e-01 1.96e-04 2.05e-02 8.12e-02 0.700 85.8 ***Turning on AO-DIIS*** 3 -640.5129603691731290 -4.67e-02 9.23e-05 7.84e-03 3.29e-02 0.700 82.6 4 -640.5494430077332026 -3.65e-02 1.66e-04 2.63e-02 2.51e-02 0.000 73.7 5 -640.6345476895058937 -8.51e-02 4.95e-05 4.52e-03 1.07e-02 0.000 77.0 6 -640.6355950610169430 -1.05e-03 2.60e-05 2.59e-03 4.24e-03 0.000 71.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -640.6356969443373828 -1.02e-04 1.36e-05 2.37e-03 1.68e-03 71.0 *** Restarting incremental Fock matrix formation *** 8 -640.6357154336159283 -1.85e-05 1.24e-05 1.86e-03 1.50e-04 85.5 9 -640.6357149283277295 5.05e-07 3.69e-06 5.16e-04 2.81e-04 64.6 10 -640.6357172613733155 -2.33e-06 4.51e-06 5.51e-04 2.16e-04 62.6 11 -640.6357158970644150 1.36e-06 1.07e-06 1.29e-04 2.41e-04 63.1 12 -640.6357179735299496 -2.08e-06 2.05e-06 2.15e-04 4.01e-05 59.9 13 -640.6357185468108355 -5.73e-07 6.64e-07 6.59e-05 5.37e-05 61.2 14 -640.6357179193779530 6.27e-07 8.37e-07 8.97e-05 2.14e-05 58.9 15 -640.6357175754627633 3.44e-07 4.44e-07 5.63e-05 3.14e-05 57.7 16 -640.6357181970885222 -6.22e-07 3.58e-07 3.89e-05 6.13e-06 56.5 17 -640.6357183323867730 -1.35e-07 1.74e-07 2.00e-05 1.23e-05 53.9 18 -640.6357177057340095 6.27e-07 4.21e-07 4.06e-05 2.68e-06 53.4 19 -640.6357178925687776 -1.87e-07 1.79e-07 1.86e-05 5.51e-06 55.1 20 -640.6357180222288434 -1.30e-07 5.73e-07 6.26e-05 1.08e-06 51.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -640.63571775815342 Eh -17432.58414 eV Components: Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV Electronic Energy : -1447.03195204407393 Eh -39375.74124 eV One Electron Energy: -2471.65063992027899 Eh -67257.03319 eV Two Electron Energy: 1024.61868787620506 Eh 27881.29195 eV Virial components: Potential Energy : -1278.41008401675958 Eh -34787.30694 eV Kinetic Energy : 637.77436625860616 Eh 17354.72280 eV Virial Ratio : 2.00448646363185 DFT components: N(Alpha) : 47.000106409336 electrons N(Beta) : 47.000106409336 electrons N(Total) : 94.000212818672 electrons E(X) : -81.924929906783 Eh E(C) : -3.188461622722 Eh E(XC) : -85.113391529505 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2966e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.2571e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.7344e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6830e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0816e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.0984e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.733944 -509.7765 1 2.0000 -18.729831 -509.6646 2 2.0000 -14.077839 -383.0775 3 2.0000 -14.051224 -382.3532 4 2.0000 -14.049766 -382.3136 5 2.0000 -13.998580 -380.9207 6 2.0000 -10.025111 -272.7971 7 2.0000 -10.004653 -272.2404 8 2.0000 -9.972543 -271.3667 9 2.0000 -9.969957 -271.2963 10 2.0000 -9.949356 -270.7357 11 2.0000 -9.937155 -270.4037 12 2.0000 -9.917790 -269.8768 13 2.0000 -0.988112 -26.8879 14 2.0000 -0.966293 -26.2942 15 2.0000 -0.955810 -26.0089 16 2.0000 -0.892192 -24.2778 17 2.0000 -0.859010 -23.3749 18 2.0000 -0.832513 -22.6538 19 2.0000 -0.722867 -19.6702 20 2.0000 -0.674877 -18.3643 21 2.0000 -0.659760 -17.9530 22 2.0000 -0.610469 -16.6117 23 2.0000 -0.590993 -16.0817 24 2.0000 -0.569718 -15.5028 25 2.0000 -0.532421 -14.4879 26 2.0000 -0.502141 -13.6640 27 2.0000 -0.481414 -13.0999 28 2.0000 -0.458450 -12.4751 29 2.0000 -0.434771 -11.8307 30 2.0000 -0.432675 -11.7737 31 2.0000 -0.419896 -11.4260 32 2.0000 -0.409832 -11.1521 33 2.0000 -0.391579 -10.6554 34 2.0000 -0.387289 -10.5387 35 2.0000 -0.385050 -10.4778 36 2.0000 -0.380149 -10.3444 37 2.0000 -0.369758 -10.0616 38 2.0000 -0.352970 -9.6048 39 2.0000 -0.348750 -9.4900 40 2.0000 -0.302896 -8.2422 41 2.0000 -0.270354 -7.3567 42 2.0000 -0.261519 -7.1163 43 2.0000 -0.253064 -6.8862 44 2.0000 -0.243400 -6.6233 45 2.0000 -0.227411 -6.1882 46 2.0000 -0.207887 -5.6569 47 0.0000 -0.076992 -2.0951 48 0.0000 -0.029535 -0.8037 49 0.0000 -0.022790 -0.6202 50 0.0000 -0.021555 -0.5865 51 0.0000 -0.008716 -0.2372 52 0.0000 0.000746 0.0203 53 0.0000 0.011274 0.3068 54 0.0000 0.018724 0.5095 55 0.0000 0.027198 0.7401 56 0.0000 0.038567 1.0495 57 0.0000 0.041362 1.1255 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.252958 1 C : 0.490561 2 N : -0.286095 3 C : 0.429759 4 C : 0.010645 5 C : 0.254807 6 N : -0.072585 7 C : 0.046398 8 N : -0.367020 9 H : 0.097563 10 O : -0.453332 11 O : -0.471311 12 C : -0.196961 13 C : -0.233380 14 H : 0.119494 15 H : 0.129121 16 H : 0.129656 17 H : 0.120376 18 H : 0.137378 19 H : 0.137314 20 H : 0.230570 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.488802 s : 3.488802 pz : 1.499953 p : 3.624063 px : 1.079133 py : 1.044977 dz2 : 0.010849 d : 0.131622 dxz : 0.023090 dyz : 0.016187 dx2y2 : 0.045550 dxy : 0.035945 f0 : 0.001341 f : 0.008015 f+1 : 0.000881 f-1 : 0.000898 f+2 : 0.000690 f-2 : 0.000820 f+3 : 0.002370 f-3 : 0.001015 g0 : 0.000017 g : 0.000456 g+1 : 0.000031 g-1 : 0.000029 g+2 : 0.000033 g-2 : 0.000031 g+3 : 0.000008 g-3 : 0.000069 g+4 : 0.000119 g-4 : 0.000119 1 C s : 2.950810 s : 2.950810 pz : 0.843271 p : 2.326431 px : 0.739770 py : 0.743390 dz2 : 0.010345 d : 0.210549 dxz : 0.061622 dyz : 0.037802 dx2y2 : 0.053281 dxy : 0.047499 f0 : 0.002449 f : 0.020062 f+1 : 0.001773 f-1 : 0.001373 f+2 : 0.002380 f-2 : 0.002643 f+3 : 0.006659 f-3 : 0.002785 g0 : 0.000064 g : 0.001587 g+1 : 0.000157 g-1 : 0.000098 g+2 : 0.000117 g-2 : 0.000123 g+3 : 0.000034 g-3 : 0.000207 g+4 : 0.000399 g-4 : 0.000388 2 N s : 3.469959 s : 3.469959 pz : 1.545291 p : 3.722214 px : 1.052427 py : 1.124495 dz2 : 0.009115 d : 0.087004 dxz : 0.021421 dyz : 0.005948 dx2y2 : 0.031589 dxy : 0.018932 f0 : 0.001200 f : 0.006473 f+1 : 0.000919 f-1 : 0.000853 f+2 : 0.000351 f-2 : 0.000773 f+3 : 0.001540 f-3 : 0.000837 g0 : 0.000016 g : 0.000445 g+1 : 0.000037 g-1 : 0.000013 g+2 : 0.000028 g-2 : 0.000028 g+3 : 0.000009 g-3 : 0.000065 g+4 : 0.000130 g-4 : 0.000118 3 C s : 3.005062 s : 3.005062 pz : 0.825187 p : 2.366275 px : 0.764890 py : 0.776198 dz2 : 0.008626 d : 0.180493 dxz : 0.026394 dyz : 0.056239 dx2y2 : 0.013198 dxy : 0.076035 f0 : 0.002160 f : 0.017040 f+1 : 0.001067 f-1 : 0.001574 f+2 : 0.002143 f-2 : 0.001792 f+3 : 0.005740 f-3 : 0.002562 g0 : 0.000050 g : 0.001370 g+1 : 0.000055 g-1 : 0.000156 g+2 : 0.000111 g-2 : 0.000086 g+3 : 0.000016 g-3 : 0.000192 g+4 : 0.000338 g-4 : 0.000366 4 C s : 3.183299 s : 3.183299 pz : 1.099837 p : 2.688595 px : 0.729825 py : 0.858934 dz2 : 0.009060 d : 0.101957 dxz : 0.036415 dyz : 0.020453 dx2y2 : 0.020841 dxy : 0.015188 f0 : 0.002279 f : 0.014769 f+1 : 0.001604 f-1 : 0.001035 f+2 : 0.002220 f-2 : 0.000828 f+3 : 0.003866 f-3 : 0.002937 g0 : 0.000032 g : 0.000736 g+1 : 0.000074 g-1 : 0.000038 g+2 : 0.000068 g-2 : 0.000036 g+3 : 0.000057 g-3 : 0.000073 g+4 : 0.000176 g-4 : 0.000180 5 C s : 3.054085 s : 3.054085 pz : 0.945044 p : 2.554009 px : 0.760110 py : 0.848855 dz2 : 0.005919 d : 0.118843 dxz : 0.046285 dyz : 0.029711 dx2y2 : 0.029750 dxy : 0.007179 f0 : 0.002516 f : 0.017260 f+1 : 0.001885 f-1 : 0.001104 f+2 : 0.002296 f-2 : 0.001677 f+3 : 0.005688 f-3 : 0.002095 g0 : 0.000041 g : 0.000995 g+1 : 0.000113 g-1 : 0.000060 g+2 : 0.000076 g-2 : 0.000071 g+3 : 0.000017 g-3 : 0.000140 g+4 : 0.000232 g-4 : 0.000246 6 N s : 3.394434 s : 3.394434 pz : 1.421060 p : 3.521166 px : 1.065837 py : 1.034269 dz2 : 0.011019 d : 0.147108 dxz : 0.028645 dyz : 0.024643 dx2y2 : 0.044060 dxy : 0.038740 f0 : 0.001395 f : 0.009351 f+1 : 0.000879 f-1 : 0.001050 f+2 : 0.001227 f-2 : 0.000824 f+3 : 0.001090 f-3 : 0.002887 g0 : 0.000022 g : 0.000526 g+1 : 0.000043 g-1 : 0.000045 g+2 : 0.000038 g-2 : 0.000033 g+3 : 0.000073 g-3 : 0.000013 g+4 : 0.000132 g-4 : 0.000126 7 C s : 3.083733 s : 3.083733 pz : 0.947473 p : 2.701232 px : 0.964975 py : 0.788784 dz2 : 0.006314 d : 0.152879 dxz : 0.014069 dyz : 0.040019 dx2y2 : 0.062575 dxy : 0.029901 f0 : 0.001978 f : 0.014812 f+1 : 0.001418 f-1 : 0.001221 f+2 : 0.000655 f-2 : 0.002498 f+3 : 0.003232 f-3 : 0.003809 g0 : 0.000039 g : 0.000947 g+1 : 0.000042 g-1 : 0.000098 g+2 : 0.000060 g-2 : 0.000089 g+3 : 0.000110 g-3 : 0.000031 g+4 : 0.000231 g-4 : 0.000246 8 N s : 3.683709 s : 3.683709 pz : 1.210946 p : 3.607511 px : 1.012215 py : 1.384350 dz2 : 0.007411 d : 0.069264 dxz : 0.015475 dyz : 0.013746 dx2y2 : 0.012923 dxy : 0.019710 f0 : 0.000992 f : 0.006152 f+1 : 0.000623 f-1 : 0.000489 f+2 : 0.000333 f-2 : 0.001234 f+3 : 0.001264 f-3 : 0.001217 g0 : 0.000022 g : 0.000384 g+1 : 0.000032 g-1 : 0.000041 g+2 : 0.000014 g-2 : 0.000038 g+3 : 0.000027 g-3 : 0.000043 g+4 : 0.000081 g-4 : 0.000087 9 H s : 0.859863 s : 0.859863 pz : 0.015126 p : 0.038270 px : 0.011332 py : 0.011812 dz2 : 0.000369 d : 0.004268 dxz : 0.001638 dyz : 0.000124 dx2y2 : 0.000459 dxy : 0.001678 f0 : 0.000005 f : 0.000035 f+1 : 0.000005 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000013 10 O s : 3.897263 s : 3.897263 pz : 1.467020 p : 4.516332 px : 1.369342 py : 1.679970 dz2 : 0.003898 d : 0.036548 dxz : 0.012066 dyz : 0.002915 dx2y2 : 0.008859 dxy : 0.008811 f0 : 0.000386 f : 0.002978 f+1 : 0.000267 f-1 : 0.000096 f+2 : 0.000375 f-2 : 0.000474 f+3 : 0.000850 f-3 : 0.000530 g0 : 0.000012 g : 0.000210 g+1 : 0.000037 g-1 : 0.000008 g+2 : 0.000014 g-2 : 0.000016 g+3 : 0.000007 g-3 : 0.000036 g+4 : 0.000047 g-4 : 0.000032 11 O s : 3.891493 s : 3.891493 pz : 1.459188 p : 4.538639 px : 1.777565 py : 1.301886 dz2 : 0.004185 d : 0.038027 dxz : 0.000471 dyz : 0.014074 dx2y2 : 0.011060 dxy : 0.008237 f0 : 0.000407 f : 0.002943 f+1 : 0.000062 f-1 : 0.000253 f+2 : 0.000756 f-2 : 0.000042 f+3 : 0.000919 f-3 : 0.000504 g0 : 0.000009 g : 0.000210 g+1 : 0.000001 g-1 : 0.000048 g+2 : 0.000018 g-2 : 0.000008 g+3 : 0.000002 g-3 : 0.000039 g+4 : 0.000033 g-4 : 0.000052 12 C s : 3.279743 s : 3.279743 pz : 1.061281 p : 2.822712 px : 0.965800 py : 0.795632 dz2 : 0.015125 d : 0.087076 dxz : 0.005902 dyz : 0.031058 dx2y2 : 0.022240 dxy : 0.012751 f0 : 0.000992 f : 0.006855 f+1 : 0.000595 f-1 : 0.000980 f+2 : 0.000576 f-2 : 0.001141 f+3 : 0.001266 f-3 : 0.001303 g0 : 0.000070 g : 0.000575 g+1 : 0.000041 g-1 : 0.000097 g+2 : 0.000057 g-2 : 0.000055 g+3 : 0.000064 g-3 : 0.000008 g+4 : 0.000093 g-4 : 0.000090 13 C s : 3.299808 s : 3.299808 pz : 1.063694 p : 2.836671 px : 0.827036 py : 0.945942 dz2 : 0.011068 d : 0.088978 dxz : 0.035384 dyz : 0.008274 dx2y2 : 0.019965 dxy : 0.014286 f0 : 0.000882 f : 0.007341 f+1 : 0.001110 f-1 : 0.000652 f+2 : 0.000406 f-2 : 0.001459 f+3 : 0.001625 f-3 : 0.001206 g0 : 0.000056 g : 0.000583 g+1 : 0.000105 g-1 : 0.000031 g+2 : 0.000065 g-2 : 0.000080 g+3 : 0.000008 g-3 : 0.000052 g+4 : 0.000089 g-4 : 0.000096 14 H s : 0.837134 s : 0.837134 pz : 0.017135 p : 0.039802 px : 0.015438 py : 0.007229 dz2 : 0.000313 d : 0.003551 dxz : 0.001298 dyz : 0.000069 dx2y2 : 0.000627 dxy : 0.001243 f0 : 0.000006 f : 0.000019 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000003 15 H s : 0.827912 s : 0.827912 pz : 0.013609 p : 0.038655 px : 0.009514 py : 0.015531 dz2 : 0.001384 d : 0.004279 dxz : 0.000704 dyz : 0.001205 dx2y2 : 0.000464 dxy : 0.000521 f0 : 0.000013 f : 0.000034 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000001 16 H s : 0.827639 s : 0.827639 pz : 0.013843 p : 0.038403 px : 0.009168 py : 0.015391 dz2 : 0.001574 d : 0.004269 dxz : 0.000402 dyz : 0.000750 dx2y2 : 0.000731 dxy : 0.000811 f0 : 0.000010 f : 0.000033 f+1 : 0.000005 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000002 17 H s : 0.830059 s : 0.830059 pz : 0.015101 p : 0.044894 px : 0.018482 py : 0.011311 dz2 : 0.000310 d : 0.004635 dxz : 0.000305 dyz : 0.001563 dx2y2 : 0.001005 dxy : 0.001452 f0 : 0.000006 f : 0.000036 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000009 f-3 : 0.000005 18 H s : 0.820549 s : 0.820549 pz : 0.012168 p : 0.037785 px : 0.015878 py : 0.009739 dz2 : 0.001433 d : 0.004253 dxz : 0.000557 dyz : 0.000450 dx2y2 : 0.001080 dxy : 0.000734 f0 : 0.000006 f : 0.000034 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000007 19 H s : 0.821031 s : 0.821031 pz : 0.014641 p : 0.037433 px : 0.013945 py : 0.008847 dz2 : 0.001193 d : 0.004189 dxz : 0.001396 dyz : 0.000990 dx2y2 : 0.000338 dxy : 0.000272 f0 : 0.000012 f : 0.000033 f+1 : 0.000008 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000001 20 H s : 0.699018 s : 0.699018 pz : 0.027827 p : 0.063658 px : 0.012736 py : 0.023094 dz2 : 0.000594 d : 0.006653 dxz : 0.000128 dyz : 0.002730 dx2y2 : 0.001374 dxy : 0.001827 f0 : 0.000020 f : 0.000101 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000031 f-2 : 0.000002 f+3 : 0.000024 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.232734 1 C : -0.563200 2 N : 0.464960 3 C : -0.486862 4 C : -0.121172 5 C : -0.289179 6 N : 0.221221 7 C : -0.075685 8 N : 0.223158 9 H : -0.063287 10 O : 0.224044 11 O : 0.216272 12 C : 0.286112 13 C : 0.264789 14 H : -0.073629 15 H : -0.062466 16 H : -0.062662 17 H : -0.081696 18 H : -0.058441 19 H : -0.056788 20 H : -0.138221 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.759089 s : 2.759089 pz : 1.230049 p : 3.430429 px : 1.099153 py : 1.101226 dz2 : 0.047932 d : 0.530898 dxz : 0.084292 dyz : 0.072132 dx2y2 : 0.172012 dxy : 0.154531 f0 : 0.004109 f : 0.044267 f+1 : 0.002911 f-1 : 0.003219 f+2 : 0.005114 f-2 : 0.005836 f+3 : 0.017228 f-3 : 0.005849 g0 : 0.000113 g : 0.002583 g+1 : 0.000287 g-1 : 0.000286 g+2 : 0.000279 g-2 : 0.000287 g+3 : 0.000084 g-3 : 0.000267 g+4 : 0.000485 g-4 : 0.000494 1 C s : 2.575857 s : 2.575857 pz : 0.745951 p : 2.589243 px : 0.958606 py : 0.884686 dz2 : 0.096645 d : 1.199698 dxz : 0.218656 dyz : 0.157130 dx2y2 : 0.373764 dxy : 0.353505 f0 : 0.009526 f : 0.184352 f+1 : 0.013424 f-1 : 0.009484 f+2 : 0.024235 f-2 : 0.026959 f+3 : 0.067079 f-3 : 0.033645 g0 : 0.000774 g : 0.014050 g+1 : 0.002345 g-1 : 0.001260 g+2 : 0.001573 g-2 : 0.001549 g+3 : 0.000322 g-3 : 0.001002 g+4 : 0.003016 g-4 : 0.002209 2 N s : 2.710580 s : 2.710580 pz : 1.210778 p : 3.376638 px : 1.093436 py : 1.072423 dz2 : 0.037490 d : 0.409555 dxz : 0.087805 dyz : 0.023281 dx2y2 : 0.142766 dxy : 0.118213 f0 : 0.003399 f : 0.035982 f+1 : 0.003216 f-1 : 0.002328 f+2 : 0.002587 f-2 : 0.006248 f+3 : 0.012578 f-3 : 0.005626 g0 : 0.000107 g : 0.002286 g+1 : 0.000382 g-1 : 0.000143 g+2 : 0.000275 g-2 : 0.000274 g+3 : 0.000063 g-3 : 0.000289 g+4 : 0.000504 g-4 : 0.000249 3 C s : 2.589001 s : 2.589001 pz : 0.731881 p : 2.616320 px : 0.890804 py : 0.993636 dz2 : 0.086378 d : 1.112363 dxz : 0.117298 dyz : 0.225527 dx2y2 : 0.281674 dxy : 0.401486 f0 : 0.008690 f : 0.156769 f+1 : 0.006578 f-1 : 0.013509 f+2 : 0.025366 f-2 : 0.015296 f+3 : 0.058796 f-3 : 0.028534 g0 : 0.000577 g : 0.012409 g+1 : 0.000632 g-1 : 0.002427 g+2 : 0.001265 g-2 : 0.001368 g+3 : 0.000156 g-3 : 0.000981 g+4 : 0.001984 g-4 : 0.003017 4 C s : 2.563630 s : 2.563630 pz : 0.884435 p : 2.735125 px : 0.882492 py : 0.968198 dz2 : 0.071271 d : 0.717903 dxz : 0.128571 dyz : 0.088745 dx2y2 : 0.225155 dxy : 0.204162 f0 : 0.007045 f : 0.098779 f+1 : 0.008425 f-1 : 0.005078 f+2 : 0.020220 f-2 : 0.006448 f+3 : 0.029361 f-3 : 0.022202 g0 : 0.000292 g : 0.005736 g+1 : 0.000829 g-1 : 0.000418 g+2 : 0.000717 g-2 : 0.000448 g+3 : 0.000453 g-3 : 0.000264 g+4 : 0.000989 g-4 : 0.001327 5 C s : 2.562426 s : 2.562426 pz : 0.791719 p : 2.653096 px : 0.905534 py : 0.955842 dz2 : 0.080668 d : 0.936956 dxz : 0.179274 dyz : 0.130936 dx2y2 : 0.265272 dxy : 0.280806 f0 : 0.007652 f : 0.128880 f+1 : 0.010542 f-1 : 0.005977 f+2 : 0.020087 f-2 : 0.016836 f+3 : 0.047797 f-3 : 0.019989 g0 : 0.000398 g : 0.007822 g+1 : 0.001304 g-1 : 0.000691 g+2 : 0.000865 g-2 : 0.000826 g+3 : 0.000198 g-3 : 0.000534 g+4 : 0.001710 g-4 : 0.001296 6 N s : 2.731715 s : 2.731715 pz : 1.167219 p : 3.375945 px : 1.102921 py : 1.105805 dz2 : 0.047646 d : 0.612745 dxz : 0.109628 dyz : 0.098892 dx2y2 : 0.178564 dxy : 0.178016 f0 : 0.003612 f : 0.055188 f+1 : 0.003074 f-1 : 0.003750 f+2 : 0.009797 f-2 : 0.006616 f+3 : 0.006861 f-3 : 0.021478 g0 : 0.000131 g : 0.003185 g+1 : 0.000438 g-1 : 0.000372 g+2 : 0.000362 g-2 : 0.000309 g+3 : 0.000196 g-3 : 0.000162 g+4 : 0.000795 g-4 : 0.000421 7 C s : 2.591367 s : 2.591367 pz : 0.783523 p : 2.626843 px : 0.946772 py : 0.896548 dz2 : 0.064835 d : 0.740089 dxz : 0.047426 dyz : 0.157836 dx2y2 : 0.284030 dxy : 0.185962 f0 : 0.006019 f : 0.110669 f+1 : 0.006514 f-1 : 0.007899 f+2 : 0.005853 f-2 : 0.023612 f+3 : 0.026826 f-3 : 0.033947 g0 : 0.000354 g : 0.006717 g+1 : 0.000392 g-1 : 0.001281 g+2 : 0.000676 g-2 : 0.000912 g+3 : 0.000401 g-3 : 0.000183 g+4 : 0.001126 g-4 : 0.001393 8 N s : 2.921419 s : 2.921419 pz : 1.046896 p : 3.459995 px : 1.085548 py : 1.327552 dz2 : 0.032839 d : 0.348648 dxz : 0.080432 dyz : 0.026925 dx2y2 : 0.099314 dxy : 0.109138 f0 : 0.002715 f : 0.044286 f+1 : 0.002766 f-1 : 0.002346 f+2 : 0.002143 f-2 : 0.009756 f+3 : 0.013468 f-3 : 0.011093 g0 : 0.000115 g : 0.002493 g+1 : 0.000392 g-1 : 0.000130 g+2 : 0.000157 g-2 : 0.000265 g+3 : 0.000186 g-3 : 0.000163 g+4 : 0.000541 g-4 : 0.000545 9 H s : 0.778123 s : 0.778123 pz : 0.067582 p : 0.224235 px : 0.106232 py : 0.050421 dz2 : 0.005472 d : 0.059311 dxz : 0.021751 dyz : 0.000810 dx2y2 : 0.011986 dxy : 0.019292 f0 : 0.000197 f : 0.001618 f+1 : 0.000250 f-1 : 0.000031 f+2 : 0.000351 f-2 : 0.000042 f+3 : 0.000272 f-3 : 0.000475 10 O s : 3.274845 s : 3.274845 pz : 1.341682 p : 4.338821 px : 1.468322 py : 1.528817 dz2 : 0.015450 d : 0.143512 dxz : 0.033257 dyz : 0.007199 dx2y2 : 0.044584 dxy : 0.043023 f0 : 0.001683 f : 0.017138 f+1 : 0.001857 f-1 : 0.000654 f+2 : 0.001564 f-2 : 0.002011 f+3 : 0.005707 f-3 : 0.003662 g0 : 0.000083 g : 0.001641 g+1 : 0.000204 g-1 : 0.000048 g+2 : 0.000106 g-2 : 0.000122 g+3 : 0.000063 g-3 : 0.000210 g+4 : 0.000514 g-4 : 0.000293 11 O s : 3.276201 s : 3.276201 pz : 1.330924 p : 4.340902 px : 1.551133 py : 1.458845 dz2 : 0.015726 d : 0.148274 dxz : 0.001002 dyz : 0.036135 dx2y2 : 0.045379 dxy : 0.050032 f0 : 0.001656 f : 0.016783 f+1 : 0.000441 f-1 : 0.001928 f+2 : 0.002872 f-2 : 0.000190 f+3 : 0.006364 f-3 : 0.003332 g0 : 0.000064 g : 0.001569 g+1 : 0.000004 g-1 : 0.000240 g+2 : 0.000135 g-2 : 0.000076 g+3 : 0.000028 g-3 : 0.000196 g+4 : 0.000270 g-4 : 0.000556 12 C s : 2.537571 s : 2.537571 pz : 0.948688 p : 2.680512 px : 0.914755 py : 0.817068 dz2 : 0.080551 d : 0.436166 dxz : 0.026219 dyz : 0.128731 dx2y2 : 0.117439 dxy : 0.083226 f0 : 0.006926 f : 0.057572 f+1 : 0.004967 f-1 : 0.007333 f+2 : 0.005693 f-2 : 0.010085 f+3 : 0.012341 f-3 : 0.010228 g0 : 0.000122 g : 0.002067 g+1 : 0.000110 g-1 : 0.000284 g+2 : 0.000143 g-2 : 0.000218 g+3 : 0.000334 g-3 : 0.000070 g+4 : 0.000449 g-4 : 0.000338 13 C s : 2.535322 s : 2.535322 pz : 0.947729 p : 2.683164 px : 0.827352 py : 0.908083 dz2 : 0.072202 d : 0.455561 dxz : 0.140205 dyz : 0.030077 dx2y2 : 0.113256 dxy : 0.099822 f0 : 0.006317 f : 0.059072 f+1 : 0.007520 f-1 : 0.005672 f+2 : 0.004105 f-2 : 0.011051 f+3 : 0.012008 f-3 : 0.012399 g0 : 0.000097 g : 0.002093 g+1 : 0.000264 g-1 : 0.000177 g+2 : 0.000136 g-2 : 0.000214 g+3 : 0.000018 g-3 : 0.000329 g+4 : 0.000428 g-4 : 0.000431 14 H s : 0.803374 s : 0.803374 pz : 0.066477 p : 0.212494 px : 0.107341 py : 0.038676 dz2 : 0.004580 d : 0.056154 dxz : 0.019848 dyz : 0.000545 dx2y2 : 0.013752 dxy : 0.017430 f0 : 0.000214 f : 0.001608 f+1 : 0.000176 f-1 : 0.000030 f+2 : 0.000366 f-2 : 0.000040 f+3 : 0.000329 f-3 : 0.000453 15 H s : 0.775888 s : 0.775888 pz : 0.101133 p : 0.225637 px : 0.061978 py : 0.062525 dz2 : 0.019508 d : 0.059332 dxz : 0.014447 dyz : 0.014948 dx2y2 : 0.004827 dxy : 0.005603 f0 : 0.000505 f : 0.001610 f+1 : 0.000322 f-1 : 0.000221 f+2 : 0.000220 f-2 : 0.000269 f+3 : 0.000040 f-3 : 0.000032 16 H s : 0.775886 s : 0.775886 pz : 0.090277 p : 0.225803 px : 0.070375 py : 0.065151 dz2 : 0.019478 d : 0.059362 dxz : 0.011722 dyz : 0.009674 dx2y2 : 0.008798 dxy : 0.009690 f0 : 0.000365 f : 0.001611 f+1 : 0.000340 f-1 : 0.000091 f+2 : 0.000292 f-2 : 0.000290 f+3 : 0.000139 f-3 : 0.000094 17 H s : 0.762759 s : 0.762759 pz : 0.068170 p : 0.255780 px : 0.081778 py : 0.105832 dz2 : 0.005013 d : 0.061521 dxz : 0.002523 dyz : 0.020377 dx2y2 : 0.015583 dxy : 0.018025 f0 : 0.000218 f : 0.001637 f+1 : 0.000042 f-1 : 0.000210 f+2 : 0.000264 f-2 : 0.000143 f+3 : 0.000406 f-3 : 0.000354 18 H s : 0.768046 s : 0.768046 pz : 0.085103 p : 0.229208 px : 0.072304 py : 0.071800 dz2 : 0.017985 d : 0.059573 dxz : 0.007978 dyz : 0.011338 dx2y2 : 0.011898 dxy : 0.010374 f0 : 0.000249 f : 0.001615 f+1 : 0.000105 f-1 : 0.000368 f+2 : 0.000293 f-2 : 0.000253 f+3 : 0.000121 f-3 : 0.000226 19 H s : 0.774275 s : 0.774275 pz : 0.105716 p : 0.222184 px : 0.060559 py : 0.055910 dz2 : 0.018757 d : 0.058737 dxz : 0.017343 dyz : 0.016304 dx2y2 : 0.003333 dxy : 0.003000 f0 : 0.000516 f : 0.001592 f+1 : 0.000327 f-1 : 0.000377 f+2 : 0.000179 f-2 : 0.000166 f+3 : 0.000007 f-3 : 0.000020 20 H s : 0.697891 s : 0.697891 pz : 0.107706 p : 0.322220 px : 0.060373 py : 0.154141 dz2 : 0.008808 d : 0.113073 dxz : 0.000870 dyz : 0.044271 dx2y2 : 0.026176 dxy : 0.032948 f0 : 0.000751 f : 0.005037 f+1 : 0.000088 f-1 : 0.000596 f+2 : 0.001263 f-2 : 0.000086 f+3 : 0.001310 f-3 : 0.000942 ***************************** * 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 N 7.2530 7.0000 -0.2530 3.2901 3.2901 0.0000 1 C 5.5094 6.0000 0.4906 4.0742 4.0742 -0.0000 2 N 7.2861 7.0000 -0.2861 3.2502 3.2502 -0.0000 3 C 5.5702 6.0000 0.4298 4.0525 4.0525 0.0000 4 C 5.9894 6.0000 0.0106 3.7487 3.7487 0.0000 5 C 5.7452 6.0000 0.2548 3.9335 3.9335 -0.0000 6 N 7.0726 7.0000 -0.0726 3.4158 3.4158 -0.0000 7 C 5.9536 6.0000 0.0464 4.1073 4.1073 0.0000 8 N 7.3670 7.0000 -0.3670 3.0218 3.0218 0.0000 9 H 0.9024 1.0000 0.0976 1.0111 1.0111 -0.0000 10 O 8.4533 8.0000 -0.4533 2.0167 2.0167 -0.0000 11 O 8.4713 8.0000 -0.4713 2.0479 2.0479 -0.0000 12 C 6.1970 6.0000 -0.1970 3.8791 3.8791 -0.0000 13 C 6.2334 6.0000 -0.2334 3.8891 3.8891 0.0000 14 H 0.8805 1.0000 0.1195 1.0314 1.0314 0.0000 15 H 0.8709 1.0000 0.1291 0.9996 0.9996 0.0000 16 H 0.8703 1.0000 0.1297 0.9985 0.9985 0.0000 17 H 0.8796 1.0000 0.1204 1.0168 1.0168 -0.0000 18 H 0.8626 1.0000 0.1374 0.9979 0.9979 -0.0000 19 H 0.8627 1.0000 0.1373 0.9917 0.9917 0.0000 20 H 0.7694 1.0000 0.2306 1.0248 1.0248 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0814 B( 0-N , 3-C ) : 1.0913 B( 0-N , 13-C ) : 0.9583 B( 1-C , 2-N ) : 1.1161 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0964 B( 2-N , 20-H ) : 0.9512 B( 3-C , 4-C ) : 1.1210 B( 3-C , 11-O ) : 1.7872 B( 4-C , 5-C ) : 1.3956 B( 4-C , 6-N ) : 1.0998 B( 5-C , 8-N ) : 1.2935 B( 6-N , 7-C ) : 1.3404 B( 6-N , 12-C ) : 0.9227 B( 7-C , 8-N ) : 1.5448 B( 7-C , 14-H ) : 0.9749 B( 9-H , 12-C ) : 0.9772 B( 12-C , 18-H ) : 0.9615 B( 12-C , 19-H ) : 0.9643 B( 13-C , 15-H ) : 0.9619 B( 13-C , 16-H ) : 0.9607 B( 13-C , 17-H ) : 0.9673 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 23 min 21 sec Total time .... 1401.696 sec Sum of individual times .... 1342.559 sec ( 95.8%) SCF preparation .... 0.491 sec ( 0.0%) Fock matrix formation .... 1303.032 sec ( 93.0%) Startup .... 0.585 sec ( 0.0% of F) Split-RI-J .... 1130.956 sec ( 86.8% of F) XC integration .... 226.157 sec ( 17.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 30.484 sec ( 13.5% of XC) Density eval. .... 78.263 sec ( 34.6% of XC) XC-Functional eval. .... 1.319 sec ( 0.6% of XC) XC-Potential eval. .... 114.587 sec ( 50.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.652 sec ( 0.2%) Total Energy calculation .... 0.740 sec ( 0.1%) Population analysis .... 0.997 sec ( 0.1%) Orbital Transformation .... 3.991 sec ( 0.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 17.048 sec ( 1.2%) SOSCF solution .... 13.609 sec ( 1.0%) Finished LeanSCF after 1402.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 775.3 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 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 ( 21 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0920, 0.4716, 0.0053) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 8.9 sec) Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec) Property integrals calculated in 13.8 sec Maximum memory used throughout the entire PROPINT-calculation: 401.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -640.635717758153 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 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 ... -0.091975 0.471613 0.005321 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 63 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 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1449 Dimension of the CPSCF-problem ... 65894 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 = 2.9502e-17 ( 1.4 sec 15/ 15 done) CP-SCF equations solved in 1.4 sec Response densities calculated in 0.8 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1449 Dimension of the CPSCF-problem ... 65894 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 = 6.5828e-01 ( 141.1 sec 0/ 35 done) ITERATION 1: ||err||_max = 6.0468e-02 ( 150.2 sec 0/ 35 done) ITERATION 2: ||err||_max = 1.2547e-02 ( 152.7 sec 0/ 35 done) ITERATION 3: ||err||_max = 1.0950e-03 ( 153.7 sec 18/ 35 done) ITERATION 4: ||err||_max = 1.6668e-04 ( 74.4 sec 33/ 35 done) ITERATION 5: ||err||_max = 1.7582e-05 ( 8.1 sec 35/ 35 done) CP-SCF equations solved in 680.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1482.7 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 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 ... -0.091975 0.471613 0.005321 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, 13 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 : -640.6357177581534188 Eh Basis : AO X Y Z Electronic contribution: 0.806942322 -5.957332920 -0.635988610 Nuclear contribution : -2.283941111 6.359720417 0.835660765 ----------------------------------------- Total Dipole Moment : -1.476998790 0.402387497 0.199672155 ----------------------------------------- Magnitude (a.u.) : 1.543797296 Magnitude (Debye) : 3.924020880 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.047920 0.024213 0.016186 Rotational constants in MHz : 1436.613221 725.902111 485.257205 Dipole components along the rotational axes: x,y,z [a.u.] : 1.523907 0.246144 0.020743 x,y,z [Debye]: 3.873464 0.625649 0.052725 Dipole moment calculation done in 0.3 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 13 ---- Number of nuclear pairs to calculate DSO terms: 13 Number of nuclear pairs to calculate PSO terms: 13 Number of nuclear pairs to calculate FC terms: 13 Number of nuclear pairs to calculate SD terms: 13 Number of nuclear pairs to calculate SD/FC terms: 13 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 7.9 sec) Processing PSO nuclear pairs ... done ( 2.4 sec) Processing SD/FC nuclear pairs ... done ( 3.6 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5309 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7607 3.2636 0.0411 -3.0828 3.6082 -0.3031 0.0329 -0.2543 1.5854 Paramagnetic contribution to J (Hz): 0.3171 -3.2458 -0.0387 3.0460 -2.8796 0.3030 -0.0242 0.2736 -1.9341 Fermi-contact contribution to J (Hz): -0.2610 0.0000 0.0000 0.0000 -0.2610 0.0000 0.0000 0.0000 -0.2610 Spin-dipolar contribution to J (Hz): 0.0942 -0.0572 -0.0214 0.0664 0.1256 -0.0062 0.0142 0.0007 0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3591 -0.0073 0.0322 -0.0073 0.4271 -0.0673 0.0322 -0.0673 -0.0683 Total spin-spin coupling tensor J (Hz): -0.9696 -0.0468 0.0133 0.0223 1.0204 -0.0736 0.0551 -0.0473 -0.6742 Diagonalized JT*J matrix: J[9,14](DSO) 1.545 0.071 2.817 iso= 1.478 J[9,14](PSO) -1.888 -0.261 -2.348 iso= -1.499 J[9,14](FC) -0.261 -0.261 -0.261 iso= -0.261 J[9,14](SD) 0.004 0.097 0.122 iso= 0.075 J[9,14](SD/FC) -0.071 -0.194 0.265 iso= -0.000 --------------- --------------- --------------- --------------- J[9,14](Total) -0.671 -0.548 0.596 iso= -0.208 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8123 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3460 2.4716 -0.5939 10.0699 -4.1162 -0.4147 -7.8315 -1.6879 -5.2286 Paramagnetic contribution to J (Hz): -0.8772 -1.5319 0.0559 -8.4701 3.8660 -0.3619 6.8754 0.9202 4.5415 Fermi-contact contribution to J (Hz): -12.5915 0.0000 0.0000 0.0000 -12.5915 0.0000 0.0000 0.0000 -12.5915 Spin-dipolar contribution to J (Hz): 0.6208 -0.3552 0.6324 0.3357 0.2584 -0.3753 -0.2487 -0.6125 0.3344 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.5328 -0.4773 -1.0951 -0.4773 1.3161 3.3970 -1.0951 3.3970 0.2161 Total spin-spin coupling tensor J (Hz): -12.0348 0.1071 -1.0007 1.4582 -11.2671 2.2451 -2.2999 2.0168 -12.7280 Diagonalized JT*J matrix: J[9,18](DSO) -6.107 7.523 -8.415 iso= -2.333 J[9,18](PSO) 4.828 -5.048 7.750 iso= 2.510 J[9,18](FC) -12.591 -12.591 -12.591 iso= -12.591 J[9,18](SD) -0.210 0.551 0.873 iso= 0.405 J[9,18](SD/FC) 4.399 -1.530 -2.870 iso= -0.000 --------------- --------------- --------------- --------------- J[9,18](Total) -9.682 -11.095 -15.253 iso= -12.010 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8070 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5993 1.2502 2.5946 5.3358 -5.4773 1.7323 12.3355 1.5779 -0.9179 Paramagnetic contribution to J (Hz): 1.5014 -0.8787 -1.4128 -4.5501 4.4964 -0.8579 -10.5426 -0.8424 1.5514 Fermi-contact contribution to J (Hz): -12.2380 0.0000 0.0000 0.0000 -12.2380 0.0000 0.0000 0.0000 -12.2380 Spin-dipolar contribution to J (Hz): 0.7296 -0.1758 -0.6697 0.1070 -0.1042 0.2585 0.3694 0.3787 0.6178 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9636 -0.1839 0.8433 -0.1839 3.6552 -1.8676 0.8433 -1.8676 -1.6923 Total spin-spin coupling tensor J (Hz): -12.5699 0.0117 1.3554 0.7088 -9.6678 -0.7346 3.0056 -0.7534 -12.6789 Diagonalized JT*J matrix: J[9,19](DSO) -6.150 7.652 -8.496 iso= -2.331 J[9,19](PSO) 4.854 -5.121 7.816 iso= 2.516 J[9,19](FC) -12.238 -12.238 -12.238 iso= -12.238 J[9,19](SD) -0.214 0.582 0.875 iso= 0.414 J[9,19](SD/FC) 4.266 -1.392 -2.875 iso= -0.000 --------------- --------------- --------------- --------------- J[9,19](Total) -9.481 -10.518 -14.918 iso= -11.639 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7193 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0865 0.7644 -0.0182 3.5107 0.3613 -0.2988 -0.9524 -1.4230 -2.1832 Paramagnetic contribution to J (Hz): 1.9857 -0.5790 -0.0242 -3.3634 -0.1450 0.2286 0.9413 1.3912 2.0627 Fermi-contact contribution to J (Hz): -0.8076 0.0000 0.0000 0.0000 -0.8076 0.0000 0.0000 0.0000 -0.8076 Spin-dipolar contribution to J (Hz): 0.0078 -0.0354 0.0090 0.0201 -0.0267 0.0120 -0.0010 -0.0032 0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0962 -0.1281 -0.1323 -0.1281 -0.1058 -0.0981 -0.1323 -0.0981 0.2020 Total spin-spin coupling tensor J (Hz): -0.9968 0.0220 -0.1656 0.0393 -0.7238 -0.1563 -0.1444 -0.1330 -0.7237 Diagonalized JT*J matrix: J[14,18](DSO) 0.590 -2.358 -2.141 iso= -1.303 J[14,18](PSO) -0.458 2.317 2.045 iso= 1.301 J[14,18](FC) -0.808 -0.808 -0.808 iso= -0.808 J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006 J[14,18](SD/FC) 0.153 0.022 -0.175 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.539 -0.835 -1.070 iso= -0.815 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4613 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5685 0.3907 0.1272 3.1016 0.4325 0.1545 2.1334 2.4295 -1.1935 Paramagnetic contribution to J (Hz): 1.4406 -0.2162 -0.0301 -2.9618 -0.2185 0.0038 -2.0757 -2.3151 1.0724 Fermi-contact contribution to J (Hz): -1.1244 0.0000 0.0000 0.0000 -1.1244 0.0000 0.0000 0.0000 -1.1244 Spin-dipolar contribution to J (Hz): 0.0068 -0.0168 -0.0321 0.0292 0.0040 -0.0273 0.0044 0.0166 0.0096 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1718 -0.0812 0.1401 -0.0812 0.0543 0.0639 0.1401 0.0639 0.1175 Total spin-spin coupling tensor J (Hz): -1.4173 0.0765 0.2051 0.0878 -0.8520 0.1950 0.2021 0.1949 -1.1183 Diagonalized JT*J matrix: J[14,19](DSO) 1.952 -1.922 -2.360 iso= -0.777 J[14,19](PSO) -1.649 1.769 2.174 iso= 0.765 J[14,19](FC) -1.124 -1.124 -1.124 iso= -1.124 J[14,19](SD) 0.000 0.001 0.019 iso= 0.007 J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.707 -1.160 -1.521 iso= -1.129 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9003 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1107 -0.1061 -0.1972 -2.7327 -1.8300 0.2627 -0.4165 0.0186 -1.8943 Paramagnetic contribution to J (Hz): -0.0158 0.0462 0.1790 2.6776 1.7743 -0.2589 0.3993 -0.0142 1.8543 Fermi-contact contribution to J (Hz): -0.0195 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 -0.0195 Spin-dipolar contribution to J (Hz): 0.0171 0.0064 -0.0002 0.0002 0.0182 0.0007 -0.0005 0.0001 0.0098 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0656 0.0595 0.0178 0.0595 -0.0079 -0.0125 0.0178 -0.0125 0.0735 Total spin-spin coupling tensor J (Hz): 0.0269 0.0061 -0.0007 0.0047 -0.0648 -0.0080 0.0001 -0.0080 0.0237 Diagonalized JT*J matrix: J[14,20](DSO) -1.876 -0.052 -1.685 iso= -1.205 J[14,20](PSO) 1.838 0.139 1.636 iso= 1.204 J[14,20](FC) -0.019 -0.019 -0.019 iso= -0.019 J[14,20](SD) 0.010 0.017 0.018 iso= 0.015 J[14,20](SD/FC) 0.072 -0.057 -0.014 iso= -0.000 --------------- --------------- --------------- --------------- J[14,20](Total) 0.024 0.027 -0.066 iso= -0.005 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7889 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.0463 -0.0560 6.8251 0.4784 -5.9154 -2.5252 -3.4935 0.2360 8.1536 Paramagnetic contribution to J (Hz): 7.3667 -0.1616 -6.1824 -0.6424 4.6281 2.2478 3.4821 -0.5350 -5.5856 Fermi-contact contribution to J (Hz): -14.5400 0.0000 0.0000 0.0000 -14.5400 0.0000 0.0000 0.0000 -14.5400 Spin-dipolar contribution to J (Hz): 0.7727 -0.3754 0.3788 -0.3521 -0.0759 -0.2352 -0.4557 0.1902 0.6756 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.4742 2.5764 0.2099 2.5764 2.9321 0.0858 0.2099 0.0858 -1.4595 Total spin-spin coupling tensor J (Hz): -15.9211 1.9834 1.2314 2.0602 -12.9711 -0.4267 -0.2572 -0.0229 -12.7559 Diagonalized JT*J matrix: J[15,16](DSO) -6.189 8.399 -8.018 iso= -1.936 J[15,16](PSO) 4.869 -5.779 7.318 iso= 2.136 J[15,16](FC) -14.540 -14.540 -14.540 iso= -14.540 J[15,16](SD) -0.196 0.674 0.895 iso= 0.457 J[15,16](SD/FC) 4.113 -1.445 -2.669 iso= -0.001 --------------- --------------- --------------- --------------- J[15,16](Total) -11.943 -12.692 -17.013 iso= -13.883 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8174 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.8723 -2.0166 -3.4171 -7.3958 -0.9447 11.1043 -2.2478 2.0215 -1.5243 Paramagnetic contribution to J (Hz): 3.3479 1.2554 2.3552 6.1678 1.7005 -9.6137 1.1504 -1.0831 1.8204 Fermi-contact contribution to J (Hz): -11.9180 0.0000 0.0000 0.0000 -11.9180 0.0000 0.0000 0.0000 -11.9180 Spin-dipolar contribution to J (Hz): -0.0043 0.1646 -0.4959 -0.2930 0.6965 0.3116 -0.1986 -0.7442 0.5327 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.0878 0.8403 2.3606 0.8403 -1.8012 1.1957 2.3606 1.1957 -1.2875 Total spin-spin coupling tensor J (Hz): -9.3589 0.2436 0.8028 -0.6808 -12.2670 2.9979 1.0645 1.3898 -12.3766 Diagonalized JT*J matrix: J[15,17](DSO) -6.048 7.707 -8.000 iso= -2.114 J[15,17](PSO) 4.780 -5.261 7.350 iso= 2.290 J[15,17](FC) -11.918 -11.918 -11.918 iso= -11.918 J[15,17](SD) -0.193 0.550 0.868 iso= 0.408 J[15,17](SD/FC) 4.364 -1.426 -2.939 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -9.016 -10.348 -14.639 iso= -11.334 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6925 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6254 0.5997 -0.6189 2.5111 -0.0334 -1.5993 0.0891 0.0431 -1.9515 Paramagnetic contribution to J (Hz): 1.6149 -0.4952 0.6155 -2.4182 0.0860 1.5733 -0.0998 -0.0837 1.8799 Fermi-contact contribution to J (Hz): -0.0105 0.0000 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0000 -0.0105 Spin-dipolar contribution to J (Hz): 0.0034 -0.0109 0.0016 0.0044 0.0080 0.0016 0.0003 0.0041 0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0436 -0.0565 0.0511 -0.0565 0.0150 -0.0121 0.0511 -0.0121 0.0286 Total spin-spin coupling tensor J (Hz): -0.0611 0.0371 0.0493 0.0407 0.0651 -0.0365 0.0407 -0.0486 -0.0503 Diagonalized JT*J matrix: J[15,20](DSO) -2.099 0.942 -2.454 iso= -1.203 J[15,20](PSO) 2.045 -0.833 2.368 iso= 1.194 J[15,20](FC) -0.010 -0.010 -0.010 iso= -0.010 J[15,20](SD) 0.004 0.004 0.006 iso= 0.005 J[15,20](SD/FC) 0.050 -0.022 -0.028 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.010 0.081 -0.118 iso= -0.015 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8185 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8806 -2.8575 3.0936 -9.6730 0.8646 -8.9191 0.9781 -1.0631 -4.3574 Paramagnetic contribution to J (Hz): 2.7674 1.7818 -2.1316 8.0300 0.2122 7.8736 -0.0620 0.4684 3.9198 Fermi-contact contribution to J (Hz): -11.8307 0.0000 0.0000 0.0000 -11.8307 0.0000 0.0000 0.0000 -11.8307 Spin-dipolar contribution to J (Hz): 0.1488 0.2272 0.6123 -0.3793 0.6204 -0.2234 0.2268 0.7347 0.4471 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.0184 0.9861 -2.9249 0.9861 -1.3893 -1.4883 -2.9249 -1.4883 -0.6288 Total spin-spin coupling tensor J (Hz): -9.7767 0.1377 -1.3506 -1.0363 -11.5228 -2.7573 -1.7820 -1.3484 -12.4499 Diagonalized JT*J matrix: J[16,17](DSO) -6.058 7.697 -8.012 iso= -2.124 J[16,17](PSO) 4.790 -5.252 7.362 iso= 2.300 J[16,17](FC) -11.831 -11.831 -11.831 iso= -11.831 J[16,17](SD) -0.195 0.546 0.864 iso= 0.405 J[16,17](SD/FC) 4.367 -1.418 -2.948 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) -8.927 -10.257 -14.565 iso= -11.250 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6940 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4912 0.5142 0.6358 2.7919 -0.2801 1.3416 0.2707 0.1330 -1.8595 Paramagnetic contribution to J (Hz): 1.4844 -0.4024 -0.6270 -2.6957 0.3224 -1.3162 -0.2567 -0.0958 1.7948 Fermi-contact contribution to J (Hz): -0.0046 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 -0.0046 Spin-dipolar contribution to J (Hz): 0.0030 -0.0110 -0.0036 0.0040 0.0087 -0.0016 0.0004 -0.0012 0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0627 -0.0463 -0.0408 -0.0463 0.0106 0.0179 -0.0408 0.0179 0.0521 Total spin-spin coupling tensor J (Hz): -0.0711 0.0544 -0.0356 0.0539 0.0570 0.0418 -0.0264 0.0540 -0.0141 Diagonalized JT*J matrix: J[16,20](DSO) -2.095 0.972 -2.508 iso= -1.210 J[16,20](PSO) 2.043 -0.861 2.420 iso= 1.201 J[16,20](FC) -0.005 -0.005 -0.005 iso= -0.005 J[16,20](SD) 0.004 0.004 0.006 iso= 0.005 J[16,20](SD/FC) 0.048 -0.024 -0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) -0.004 0.087 -0.111 iso= -0.009 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8843 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8659 1.1201 0.0215 -1.0823 -0.8016 0.0290 0.6563 0.0850 -0.2361 Paramagnetic contribution to J (Hz): -0.7477 -1.1167 -0.0137 1.0675 0.7572 -0.0274 -0.6560 -0.0800 0.1984 Fermi-contact contribution to J (Hz): -0.0024 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0024 Spin-dipolar contribution to J (Hz): 0.0106 -0.0003 0.0028 -0.0005 0.0035 -0.0015 -0.0037 0.0016 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0651 0.0026 0.0201 0.0026 -0.0397 0.0007 0.0201 0.0007 -0.0254 Total spin-spin coupling tensor J (Hz): 0.1916 0.0056 0.0307 -0.0127 -0.0830 0.0008 0.0168 0.0072 -0.0604 Diagonalized JT*J matrix: J[17,18](DSO) -0.314 -0.793 0.935 iso= -0.057 J[17,18](PSO) 0.280 0.748 -0.820 iso= 0.069 J[17,18](FC) -0.002 -0.002 -0.002 iso= -0.002 J[17,18](SD) 0.005 0.004 0.010 iso= 0.006 J[17,18](SD/FC) -0.030 -0.039 0.069 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) -0.061 -0.083 0.191 iso= 0.016 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7888 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0569 0.0049 0.3031 -0.4023 -7.3270 1.4893 -3.7677 -8.2494 7.2872 Paramagnetic contribution to J (Hz): 4.8650 0.3350 -0.6945 0.6660 6.6435 -1.8305 3.3175 7.2806 -4.8957 Fermi-contact contribution to J (Hz): -14.7126 0.0000 0.0000 0.0000 -14.7126 0.0000 0.0000 0.0000 -14.7126 Spin-dipolar contribution to J (Hz): 0.0411 0.4470 0.2707 0.4610 0.6811 0.4473 -0.2521 -0.3306 0.6992 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.3332 -3.0810 -0.2092 -3.0810 -0.8049 -0.2900 -0.2092 -0.2900 -1.5279 Total spin-spin coupling tensor J (Hz): -13.5302 -2.2941 -0.3299 -2.3563 -15.5198 -0.1839 -0.9116 -1.5893 -13.1499 Diagonalized JT*J matrix: J[18,19](DSO) -6.265 8.219 -8.050 iso= -2.032 J[18,19](PSO) 4.951 -5.636 7.298 iso= 2.204 J[18,19](FC) -14.713 -14.713 -14.713 iso= -14.713 J[18,19](SD) -0.182 0.685 0.917 iso= 0.474 J[18,19](SD/FC) 4.213 -1.429 -2.784 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -11.995 -12.874 -17.331 iso= -14.067 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 14 H 15 H 16 H 17 H 18 H 9 H 0.000 -0.208 0.000 0.000 0.000 -12.010 14 H -0.208 0.000 0.000 0.000 0.000 -0.815 15 H 0.000 0.000 0.000 -13.883 -11.334 0.000 16 H 0.000 0.000 -13.883 0.000 -11.250 0.000 17 H 0.000 0.000 -11.334 -11.250 0.000 0.016 18 H -12.010 -0.815 0.000 0.000 0.016 0.000 19 H -11.639 -1.129 0.000 0.000 0.000 -14.067 20 H 0.000 -0.005 -0.015 -0.009 0.000 0.000 19 H 20 H 9 H -11.639 0.000 14 H -1.129 -0.005 15 H 0.000 -0.015 16 H 0.000 -0.009 17 H 0.000 0.000 18 H -14.067 0.000 19 H 0.000 0.000 20 H 0.000 0.000 NMR spin-spin coupling calculation done in 14.0 sec Maximum memory used throughout the entire PROP-calculation: 406.0 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 It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. 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.70019 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 ... 2177.482 sec (= 36.291 min) Startup calculation ... 35.784 sec (= 0.596 min) 1.6 % SCF iterations ... 1417.887 sec (= 23.631 min) 65.1 % Property integrals ... 15.696 sec (= 0.262 min) 0.7 % SCF Response ... 692.518 sec (= 11.542 min) 31.8 % Property calculations ... 15.597 sec (= 0.260 min) 0.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 36 minutes 18 seconds 36 msec