***************** * 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 12:23:12 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 39653 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine *********************************** *************************************** 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 1.487283 0.623265 -0.140069 C 1.694362 -0.764857 -0.218007 N 0.531549 -1.543188 -0.127461 C 0.296402 1.368245 0.023369 C -0.820849 0.461368 0.125782 C -0.692406 -0.928877 0.045466 N -2.179793 0.690137 0.274395 C -2.767613 -0.542833 0.279124 N -1.900101 -1.548172 0.140598 C 0.651606 -2.993460 -0.188192 O 2.807662 -1.252433 -0.359731 O 0.290805 2.597889 0.058428 C -2.812385 1.986927 0.448294 H -3.900326 1.883705 0.280118 H -3.854527 -0.659011 0.386402 H 1.414434 -3.262032 -0.941470 H -0.335976 -3.410154 -0.454358 H 0.969453 -3.409289 0.790616 H -2.383623 2.709405 -0.270100 H -2.633680 2.378034 1.470166 H 2.346681 1.174218 -0.220169 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974 2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692 9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631 10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793 11 O 8.0000 0 15.999 0.549542 4.909299 0.110413 12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153 13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194 15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120 16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612 17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048 18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405645307668 0.00000000 0.00000000 N 2 1 0 1.402188217268 114.98702372 0.00000000 C 1 2 3 1.414179881205 130.59376070 0.43854465 C 4 1 2 1.442624037197 109.22127219 0.51201849 C 3 2 1 1.380343288488 119.76103944 359.06966998 N 5 4 1 1.386055509085 131.54169842 180.99716362 C 7 5 4 1.365931819946 105.86150832 178.46037439 N 8 7 5 1.335092891053 113.56098772 359.75646973 C 3 2 1 1.456499506211 118.79391314 180.47233314 O 2 1 3 1.223622874072 122.27346064 179.71810871 O 4 1 2 1.230156423641 122.25570050 180.76297936 C 7 5 4 1.453298938541 125.93530409 355.96746282 H 13 7 5 1.105691443279 109.07409317 165.60434288 H 8 7 5 1.098356927580 121.44477160 179.89122105 H 10 3 2 1.105199177548 109.10387034 320.51860269 H 10 3 2 1.104443948743 108.18084907 199.44522604 H 10 3 2 1.109957464732 111.09206774 79.72047257 H 13 7 5 1.105396423173 109.67003473 44.94455659 H 13 7 5 1.108657993638 110.78807099 286.04911461 H 1 2 3 1.023977607476 113.78874189 180.74118713 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656284672924 0.00000000 0.00000000 N 2 1 0 2.649751718848 114.98702372 0.00000000 C 1 2 3 2.672412679579 130.59376070 0.43854465 C 4 1 2 2.726164344514 109.22127219 0.51201849 C 3 2 1 2.608470786039 119.76103944 359.06966998 N 5 4 1 2.619265318584 131.54169842 180.99716362 C 7 5 4 2.581237057307 105.86150832 178.46037439 N 8 7 5 2.522959927436 113.56098772 359.75646973 C 3 2 1 2.752385180931 118.79391314 180.47233314 O 2 1 3 2.312312123198 122.27346064 179.71810871 O 4 1 2 2.324658742566 122.25570050 180.76297936 C 7 5 4 2.746336984561 125.93530409 355.96746282 H 13 7 5 2.089454016418 109.07409317 165.60434288 H 8 7 5 2.075593790422 121.44477160 179.89122105 H 10 3 2 2.088523769000 109.10387034 320.51860269 H 10 3 2 2.087096593392 108.18084907 199.44522604 H 10 3 2 2.097515628645 111.09206774 79.72047257 H 13 7 5 2.088896509213 109.67003473 44.94455659 H 13 7 5 2.095059984159 110.78807099 286.04911461 H 1 2 3 1.935037245398 113.78874189 180.74118713 --------------------- 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 O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ---------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 63220 Total number of primitive shell pairs ... 189778 Primitive shell pairs kept ... 93937 la=0 lb=0: 8540 shell pairs la=1 lb=0: 14340 shell pairs la=1 lb=1: 6087 shell pairs la=2 lb=0: 8916 shell pairs la=2 lb=1: 7588 shell pairs la=2 lb=2: 2401 shell pairs la=3 lb=0: 4540 shell pairs la=3 lb=1: 3918 shell pairs la=3 lb=2: 2431 shell pairs la=3 lb=3: 657 shell pairs la=4 lb=0: 1407 shell pairs la=4 lb=1: 1174 shell pairs la=4 lb=2: 750 shell pairs la=4 lb=3: 401 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 = 85.26 MB left = 4010.74 MB needed = 32.06 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.306e-06 Time for diagonalization ... 1.225 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.417 sec Total time needed ... 2.343 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 ... 108723 Total number of batches ... 1709 Average number of points per batch ... 63 Average number of grid points per atom ... 5177 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 33.3 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 .... 805.8630257120 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 ( 6.4 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.7 sec) promolecular density results # of electrons = 93.996683277 EX = -80.672310991 EC = -3.190866413 EX+EC = -83.863177404 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 ( 14.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 16.1 sec Maximum memory used throughout the entire GUESS-calculation: 347.4 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 -640.2898486831581977 0.00e+00 3.22e-04 5.64e-02 3.04e-01 0.700 103.7 2 -640.4685259502650752 -1.79e-01 1.94e-04 2.07e-02 8.67e-02 0.700 88.2 ***Turning on AO-DIIS*** 3 -640.5148515264770595 -4.63e-02 8.78e-05 9.25e-03 3.32e-02 0.700 85.5 4 -640.5511425474826410 -3.63e-02 1.56e-04 1.96e-02 2.52e-02 0.000 77.3 5 -640.6359800504631039 -8.48e-02 4.84e-05 5.94e-03 9.13e-03 0.000 77.9 6 -640.6370071687392738 -1.03e-03 2.53e-05 2.98e-03 4.15e-03 0.000 74.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -640.6371070808563672 -9.99e-05 1.28e-05 1.66e-03 1.73e-03 72.2 *** Restarting incremental Fock matrix formation *** 8 -640.6371249857468229 -1.79e-05 1.12e-05 1.09e-03 1.34e-04 86.1 9 -640.6371245443267526 4.41e-07 3.52e-06 3.24e-04 3.01e-04 66.6 10 -640.6371270919007657 -2.55e-06 4.33e-06 4.03e-04 2.33e-04 62.8 11 -640.6371257704065556 1.32e-06 1.11e-06 1.21e-04 2.05e-04 64.1 12 -640.6371278402821190 -2.07e-06 1.92e-06 1.98e-04 3.72e-05 62.0 13 -640.6371283046739791 -4.64e-07 7.00e-07 6.62e-05 6.15e-05 62.9 14 -640.6371278826820799 4.22e-07 9.47e-07 8.33e-05 2.49e-05 60.0 15 -640.6371273913571258 4.91e-07 5.49e-07 4.81e-05 2.94e-05 60.4 16 -640.6371281449448816 -7.54e-07 4.88e-07 3.10e-05 7.24e-06 58.6 17 -640.6371281728117992 -2.79e-08 1.78e-07 1.55e-05 1.78e-05 58.0 18 -640.6371274080815965 7.65e-07 8.07e-07 6.90e-05 3.00e-06 55.6 19 -640.6371275002427410 -9.22e-08 2.47e-07 2.32e-05 5.42e-06 58.6 20 -640.6371275135929864 -1.34e-08 4.34e-07 6.15e-05 1.22e-06 54.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -640.63712751627554 Eh -17432.62250 eV Components: Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV Electronic Energy : -1446.50015322829358 Eh -39361.27026 eV One Electron Energy: -2470.49959475488595 Eh -67225.71166 eV Two Electron Energy: 1023.99944152659225 Eh 27864.44140 eV Virial components: Potential Energy : -1278.41564662946666 Eh -34787.45830 eV Kinetic Energy : 637.77851911319112 Eh 17354.83581 eV Virial Ratio : 2.00448213340120 DFT components: N(Alpha) : 47.000069183430 electrons N(Beta) : 47.000069183430 electrons N(Total) : 94.000138366860 electrons E(X) : -81.925543194821 Eh E(C) : -3.187389559033 Eh E(XC) : -85.112932753853 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3350e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1537e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3393e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7332e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2167e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.5232e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.733126 -509.7543 1 2.0000 -18.729894 -509.6663 2 2.0000 -14.078655 -383.0997 3 2.0000 -14.057218 -382.5164 4 2.0000 -14.041665 -382.0931 5 2.0000 -13.998780 -380.9262 6 2.0000 -10.024720 -272.7865 7 2.0000 -10.005501 -272.2635 8 2.0000 -9.972208 -271.3576 9 2.0000 -9.970626 -271.3145 10 2.0000 -9.950122 -270.7566 11 2.0000 -9.937815 -270.4217 12 2.0000 -9.928683 -270.1732 13 2.0000 -0.988067 -26.8867 14 2.0000 -0.966475 -26.2991 15 2.0000 -0.955386 -25.9974 16 2.0000 -0.897425 -24.4202 17 2.0000 -0.853519 -23.2254 18 2.0000 -0.833722 -22.6867 19 2.0000 -0.723385 -19.6843 20 2.0000 -0.677610 -18.4387 21 2.0000 -0.663622 -18.0581 22 2.0000 -0.619986 -16.8707 23 2.0000 -0.602193 -16.3865 24 2.0000 -0.548902 -14.9364 25 2.0000 -0.530544 -14.4368 26 2.0000 -0.510317 -13.8864 27 2.0000 -0.462283 -12.5794 28 2.0000 -0.460052 -12.5187 29 2.0000 -0.452005 -12.2997 30 2.0000 -0.433522 -11.7967 31 2.0000 -0.416201 -11.3254 32 2.0000 -0.411674 -11.2022 33 2.0000 -0.392194 -10.6722 34 2.0000 -0.391749 -10.6600 35 2.0000 -0.385373 -10.4865 36 2.0000 -0.378199 -10.2913 37 2.0000 -0.377708 -10.2780 38 2.0000 -0.359132 -9.7725 39 2.0000 -0.351472 -9.5640 40 2.0000 -0.295812 -8.0495 41 2.0000 -0.269646 -7.3374 42 2.0000 -0.261228 -7.1084 43 2.0000 -0.254601 -6.9280 44 2.0000 -0.253041 -6.8856 45 2.0000 -0.227379 -6.1873 46 2.0000 -0.204275 -5.5586 47 0.0000 -0.077668 -2.1135 48 0.0000 -0.029250 -0.7959 49 0.0000 -0.023323 -0.6347 50 0.0000 -0.021482 -0.5846 51 0.0000 -0.007620 -0.2074 52 0.0000 0.003092 0.0841 53 0.0000 0.008921 0.2428 54 0.0000 0.019343 0.5263 55 0.0000 0.026573 0.7231 56 0.0000 0.034086 0.9275 57 0.0000 0.038535 1.0486 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.304319 1 C : 0.492217 2 N : -0.223241 3 C : 0.390751 4 C : -0.001755 5 C : 0.284211 6 N : -0.083855 7 C : 0.073028 8 N : -0.386591 9 C : -0.195701 10 O : -0.455062 11 O : -0.465258 12 C : -0.198306 13 H : 0.098086 14 H : 0.120715 15 H : 0.127495 16 H : 0.119352 17 H : 0.111510 18 H : 0.139444 19 H : 0.136106 20 H : 0.221175 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.480563 s : 3.480563 pz : 1.542777 p : 3.740183 px : 1.127237 py : 1.070169 dz2 : 0.009318 d : 0.076889 dxz : 0.009543 dyz : 0.013584 dx2y2 : 0.018049 dxy : 0.026394 f0 : 0.001150 f : 0.006279 f+1 : 0.000863 f-1 : 0.000885 f+2 : 0.000577 f-2 : 0.000475 f+3 : 0.001463 f-3 : 0.000866 g0 : 0.000015 g : 0.000405 g+1 : 0.000015 g-1 : 0.000027 g+2 : 0.000025 g-2 : 0.000028 g+3 : 0.000008 g-3 : 0.000059 g+4 : 0.000114 g-4 : 0.000113 1 C s : 2.950114 s : 2.950114 pz : 0.840395 p : 2.325381 px : 0.753707 py : 0.731280 dz2 : 0.009868 d : 0.210757 dxz : 0.060358 dyz : 0.039359 dx2y2 : 0.052111 dxy : 0.049060 f0 : 0.002460 f : 0.019942 f+1 : 0.001794 f-1 : 0.001346 f+2 : 0.002521 f-2 : 0.002462 f+3 : 0.006276 f-3 : 0.003083 g0 : 0.000062 g : 0.001590 g+1 : 0.000156 g-1 : 0.000102 g+2 : 0.000119 g-2 : 0.000121 g+3 : 0.000038 g-3 : 0.000201 g+4 : 0.000401 g-4 : 0.000390 2 N s : 3.476406 s : 3.476406 pz : 1.504112 p : 3.596303 px : 1.052150 py : 1.040041 dz2 : 0.010885 d : 0.141703 dxz : 0.020695 dyz : 0.023926 dx2y2 : 0.039533 dxy : 0.046664 f0 : 0.001408 f : 0.008337 f+1 : 0.000923 f-1 : 0.000900 f+2 : 0.000813 f-2 : 0.000763 f+3 : 0.002472 f-3 : 0.001058 g0 : 0.000018 g : 0.000493 g+1 : 0.000034 g-1 : 0.000036 g+2 : 0.000030 g-2 : 0.000036 g+3 : 0.000009 g-3 : 0.000073 g+4 : 0.000125 g-4 : 0.000131 3 C s : 3.004213 s : 3.004213 pz : 0.820210 p : 2.402440 px : 0.800554 py : 0.781676 dz2 : 0.008142 d : 0.184377 dxz : 0.025460 dyz : 0.059915 dx2y2 : 0.013014 dxy : 0.077845 f0 : 0.002163 f : 0.016845 f+1 : 0.001039 f-1 : 0.001593 f+2 : 0.002135 f-2 : 0.001866 f+3 : 0.005519 f-3 : 0.002530 g0 : 0.000048 g : 0.001374 g+1 : 0.000054 g-1 : 0.000163 g+2 : 0.000108 g-2 : 0.000090 g+3 : 0.000012 g-3 : 0.000194 g+4 : 0.000351 g-4 : 0.000355 4 C s : 3.184978 s : 3.184978 pz : 1.100996 p : 2.702040 px : 0.746134 py : 0.854909 dz2 : 0.008789 d : 0.099318 dxz : 0.035697 dyz : 0.020852 dx2y2 : 0.017975 dxy : 0.016005 f0 : 0.002294 f : 0.014686 f+1 : 0.001638 f-1 : 0.001007 f+2 : 0.002253 f-2 : 0.000797 f+3 : 0.003803 f-3 : 0.002895 g0 : 0.000032 g : 0.000734 g+1 : 0.000073 g-1 : 0.000039 g+2 : 0.000068 g-2 : 0.000036 g+3 : 0.000058 g-3 : 0.000073 g+4 : 0.000176 g-4 : 0.000180 5 C s : 3.059300 s : 3.059300 pz : 0.952355 p : 2.513872 px : 0.770173 py : 0.791343 dz2 : 0.006525 d : 0.124174 dxz : 0.046591 dyz : 0.029680 dx2y2 : 0.028597 dxy : 0.012781 f0 : 0.002505 f : 0.017455 f+1 : 0.001907 f-1 : 0.001100 f+2 : 0.002282 f-2 : 0.001695 f+3 : 0.005812 f-3 : 0.002154 g0 : 0.000041 g : 0.000989 g+1 : 0.000107 g-1 : 0.000062 g+2 : 0.000074 g-2 : 0.000071 g+3 : 0.000016 g-3 : 0.000140 g+4 : 0.000233 g-4 : 0.000243 6 N s : 3.408684 s : 3.408684 pz : 1.421151 p : 3.517345 px : 1.064961 py : 1.031232 dz2 : 0.010942 d : 0.147942 dxz : 0.028306 dyz : 0.025004 dx2y2 : 0.044142 dxy : 0.039548 f0 : 0.001406 f : 0.009357 f+1 : 0.000882 f-1 : 0.001036 f+2 : 0.001231 f-2 : 0.000813 f+3 : 0.001095 f-3 : 0.002894 g0 : 0.000021 g : 0.000527 g+1 : 0.000043 g-1 : 0.000047 g+2 : 0.000038 g-2 : 0.000032 g+3 : 0.000073 g-3 : 0.000013 g+4 : 0.000132 g-4 : 0.000128 7 C s : 3.074072 s : 3.074072 pz : 0.946803 p : 2.685229 px : 0.961414 py : 0.777012 dz2 : 0.005351 d : 0.151976 dxz : 0.014050 dyz : 0.040424 dx2y2 : 0.064226 dxy : 0.027925 f0 : 0.001991 f : 0.014746 f+1 : 0.001387 f-1 : 0.001213 f+2 : 0.000644 f-2 : 0.002520 f+3 : 0.003194 f-3 : 0.003798 g0 : 0.000036 g : 0.000948 g+1 : 0.000043 g-1 : 0.000100 g+2 : 0.000060 g-2 : 0.000089 g+3 : 0.000108 g-3 : 0.000031 g+4 : 0.000232 g-4 : 0.000248 8 N s : 3.704368 s : 3.704368 pz : 1.213987 p : 3.603780 px : 1.011591 py : 1.378202 dz2 : 0.007723 d : 0.071831 dxz : 0.015748 dyz : 0.013833 dx2y2 : 0.012924 dxy : 0.021603 f0 : 0.001006 f : 0.006227 f+1 : 0.000619 f-1 : 0.000483 f+2 : 0.000330 f-2 : 0.001252 f+3 : 0.001308 f-3 : 0.001231 g0 : 0.000021 g : 0.000385 g+1 : 0.000031 g-1 : 0.000041 g+2 : 0.000014 g-2 : 0.000038 g+3 : 0.000028 g-3 : 0.000042 g+4 : 0.000082 g-4 : 0.000087 9 C s : 3.273674 s : 3.273674 pz : 1.055383 p : 2.825883 px : 1.042283 py : 0.728217 dz2 : 0.011755 d : 0.088409 dxz : 0.012680 dyz : 0.029842 dx2y2 : 0.018322 dxy : 0.015809 f0 : 0.000992 f : 0.007156 f+1 : 0.000565 f-1 : 0.000976 f+2 : 0.001643 f-2 : 0.000301 f+3 : 0.001416 f-3 : 0.001263 g0 : 0.000055 g : 0.000579 g+1 : 0.000057 g-1 : 0.000077 g+2 : 0.000087 g-2 : 0.000045 g+3 : 0.000017 g-3 : 0.000067 g+4 : 0.000082 g-4 : 0.000091 10 O s : 3.893568 s : 3.893568 pz : 1.469755 p : 4.521953 px : 1.352998 py : 1.699199 dz2 : 0.003876 d : 0.036366 dxz : 0.012058 dyz : 0.002776 dx2y2 : 0.008625 dxy : 0.009030 f0 : 0.000392 f : 0.002965 f+1 : 0.000266 f-1 : 0.000095 f+2 : 0.000393 f-2 : 0.000443 f+3 : 0.000838 f-3 : 0.000538 g0 : 0.000012 g : 0.000210 g+1 : 0.000038 g-1 : 0.000008 g+2 : 0.000014 g-2 : 0.000015 g+3 : 0.000008 g-3 : 0.000035 g+4 : 0.000048 g-4 : 0.000032 11 O s : 3.899610 s : 3.899610 pz : 1.454197 p : 4.525862 px : 1.786045 py : 1.285620 dz2 : 0.003801 d : 0.036659 dxz : 0.000407 dyz : 0.014056 dx2y2 : 0.010121 dxy : 0.008274 f0 : 0.000412 f : 0.002917 f+1 : 0.000056 f-1 : 0.000227 f+2 : 0.000786 f-2 : 0.000031 f+3 : 0.000903 f-3 : 0.000503 g0 : 0.000008 g : 0.000209 g+1 : 0.000000 g-1 : 0.000051 g+2 : 0.000017 g-2 : 0.000008 g+3 : 0.000001 g-3 : 0.000040 g+4 : 0.000033 g-4 : 0.000052 12 C s : 3.279839 s : 3.279839 pz : 1.063769 p : 2.824472 px : 0.967186 py : 0.793518 dz2 : 0.014411 d : 0.086579 dxz : 0.006081 dyz : 0.031430 dx2y2 : 0.021767 dxy : 0.012890 f0 : 0.000996 f : 0.006841 f+1 : 0.000580 f-1 : 0.000974 f+2 : 0.000576 f-2 : 0.001135 f+3 : 0.001263 f-3 : 0.001317 g0 : 0.000068 g : 0.000574 g+1 : 0.000040 g-1 : 0.000098 g+2 : 0.000058 g-2 : 0.000057 g+3 : 0.000063 g-3 : 0.000007 g+4 : 0.000094 g-4 : 0.000090 13 H s : 0.859233 s : 0.859233 pz : 0.015075 p : 0.038383 px : 0.011577 py : 0.011730 dz2 : 0.000384 d : 0.004263 dxz : 0.001616 dyz : 0.000128 dx2y2 : 0.000464 dxy : 0.001670 f0 : 0.000005 f : 0.000035 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000012 14 H s : 0.835865 s : 0.835865 pz : 0.017009 p : 0.039854 px : 0.015667 py : 0.007178 dz2 : 0.000326 d : 0.003547 dxz : 0.001283 dyz : 0.000071 dx2y2 : 0.000639 dxy : 0.001228 f0 : 0.000005 f : 0.000019 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000003 15 H s : 0.828230 s : 0.828230 pz : 0.012282 p : 0.039886 px : 0.016808 py : 0.010796 dz2 : 0.001472 d : 0.004354 dxz : 0.000563 dyz : 0.000552 dx2y2 : 0.000939 dxy : 0.000828 f0 : 0.000008 f : 0.000035 f+1 : 0.000008 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000001 16 H s : 0.835840 s : 0.835840 pz : 0.014036 p : 0.040350 px : 0.016236 py : 0.010077 dz2 : 0.000497 d : 0.004423 dxz : 0.001420 dyz : 0.000246 dx2y2 : 0.001245 dxy : 0.001015 f0 : 0.000004 f : 0.000036 f+1 : 0.000007 f-1 : 0.000002 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000011 f-3 : 0.000002 17 H s : 0.843486 s : 0.843486 pz : 0.016073 p : 0.040669 px : 0.015192 py : 0.009404 dz2 : 0.001342 d : 0.004301 dxz : 0.001397 dyz : 0.000693 dx2y2 : 0.000594 dxy : 0.000275 f0 : 0.000011 f : 0.000034 f+1 : 0.000008 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 18 H s : 0.818695 s : 0.818695 pz : 0.012058 p : 0.037587 px : 0.015799 py : 0.009731 dz2 : 0.001442 d : 0.004241 dxz : 0.000566 dyz : 0.000447 dx2y2 : 0.001078 dxy : 0.000708 f0 : 0.000007 f : 0.000034 f+1 : 0.000003 f-1 : 0.000007 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000007 19 H s : 0.822283 s : 0.822283 pz : 0.014766 p : 0.037401 px : 0.013866 py : 0.008769 dz2 : 0.001217 d : 0.004177 dxz : 0.001392 dyz : 0.000935 dx2y2 : 0.000342 dxy : 0.000291 f0 : 0.000012 f : 0.000033 f+1 : 0.000008 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000001 20 H s : 0.711243 s : 0.711243 pz : 0.026341 p : 0.060802 px : 0.019073 py : 0.015388 dz2 : 0.000554 d : 0.006676 dxz : 0.001993 dyz : 0.000898 dx2y2 : 0.001801 dxy : 0.001430 f0 : 0.000019 f : 0.000104 f+1 : 0.000009 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000028 f+3 : 0.000028 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.465176 1 C : -0.564176 2 N : 0.224456 3 C : -0.501132 4 C : -0.120658 5 C : -0.279059 6 N : 0.220621 7 C : -0.073301 8 N : 0.222321 9 C : 0.277072 10 O : 0.221884 11 O : 0.206440 12 C : 0.287823 13 H : -0.063094 14 H : -0.072631 15 H : -0.064239 16 H : -0.068314 17 H : -0.059904 18 H : -0.057471 19 H : -0.056604 20 H : -0.145212 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.728817 s : 2.728817 pz : 1.208906 p : 3.381143 px : 1.086448 py : 1.085789 dz2 : 0.041887 d : 0.390009 dxz : 0.035351 dyz : 0.059240 dx2y2 : 0.118634 dxy : 0.134897 f0 : 0.002924 f : 0.032745 f+1 : 0.002496 f-1 : 0.002881 f+2 : 0.004145 f-2 : 0.003127 f+3 : 0.011460 f-3 : 0.005711 g0 : 0.000103 g : 0.002110 g+1 : 0.000167 g-1 : 0.000273 g+2 : 0.000237 g-2 : 0.000274 g+3 : 0.000096 g-3 : 0.000206 g+4 : 0.000357 g-4 : 0.000396 1 C s : 2.576056 s : 2.576056 pz : 0.745344 p : 2.588758 px : 0.963589 py : 0.879826 dz2 : 0.096147 d : 1.201366 dxz : 0.216980 dyz : 0.159853 dx2y2 : 0.367336 dxy : 0.361049 f0 : 0.009520 f : 0.183907 f+1 : 0.013539 f-1 : 0.009263 f+2 : 0.025041 f-2 : 0.026099 f+3 : 0.065763 f-3 : 0.034682 g0 : 0.000756 g : 0.014089 g+1 : 0.002353 g-1 : 0.001294 g+2 : 0.001555 g-2 : 0.001578 g+3 : 0.000340 g-3 : 0.000964 g+4 : 0.003045 g-4 : 0.002202 2 N s : 2.736481 s : 2.736481 pz : 1.232964 p : 3.431392 px : 1.116901 py : 1.081528 dz2 : 0.044902 d : 0.556949 dxz : 0.084482 dyz : 0.089394 dx2y2 : 0.155838 dxy : 0.182334 f0 : 0.004674 f : 0.047904 f+1 : 0.003399 f-1 : 0.002854 f+2 : 0.006112 f-2 : 0.006458 f+3 : 0.018303 f-3 : 0.006104 g0 : 0.000115 g : 0.002818 g+1 : 0.000351 g-1 : 0.000332 g+2 : 0.000283 g-2 : 0.000317 g+3 : 0.000080 g-3 : 0.000323 g+4 : 0.000505 g-4 : 0.000513 3 C s : 2.593222 s : 2.593222 pz : 0.730165 p : 2.615363 px : 0.888030 py : 0.997167 dz2 : 0.084661 d : 1.123925 dxz : 0.117372 dyz : 0.228925 dx2y2 : 0.280089 dxy : 0.412879 f0 : 0.008777 f : 0.156013 f+1 : 0.006274 f-1 : 0.013733 f+2 : 0.024735 f-2 : 0.015816 f+3 : 0.058972 f-3 : 0.027706 g0 : 0.000527 g : 0.012608 g+1 : 0.000597 g-1 : 0.002571 g+2 : 0.001210 g-2 : 0.001458 g+3 : 0.000114 g-3 : 0.000990 g+4 : 0.002034 g-4 : 0.003107 4 C s : 2.564795 s : 2.564795 pz : 0.884870 p : 2.734656 px : 0.883904 py : 0.965882 dz2 : 0.070997 d : 0.717071 dxz : 0.128282 dyz : 0.088612 dx2y2 : 0.225783 dxy : 0.203397 f0 : 0.007017 f : 0.098412 f+1 : 0.008510 f-1 : 0.004985 f+2 : 0.020397 f-2 : 0.006201 f+3 : 0.029112 f-3 : 0.022190 g0 : 0.000287 g : 0.005724 g+1 : 0.000818 g-1 : 0.000425 g+2 : 0.000726 g-2 : 0.000450 g+3 : 0.000453 g-3 : 0.000268 g+4 : 0.000987 g-4 : 0.001311 5 C s : 2.559234 s : 2.559234 pz : 0.792902 p : 2.652897 px : 0.904781 py : 0.955214 dz2 : 0.081801 d : 0.929756 dxz : 0.174937 dyz : 0.130750 dx2y2 : 0.261206 dxy : 0.281061 f0 : 0.007474 f : 0.129408 f+1 : 0.010544 f-1 : 0.006116 f+2 : 0.019437 f-2 : 0.017422 f+3 : 0.047651 f-3 : 0.020765 g0 : 0.000401 g : 0.007764 g+1 : 0.001238 g-1 : 0.000721 g+2 : 0.000830 g-2 : 0.000854 g+3 : 0.000188 g-3 : 0.000544 g+4 : 0.001708 g-4 : 0.001280 6 N s : 2.731435 s : 2.731435 pz : 1.165814 p : 3.375470 px : 1.104630 py : 1.105026 dz2 : 0.047415 d : 0.614061 dxz : 0.109134 dyz : 0.099860 dx2y2 : 0.179309 dxy : 0.178343 f0 : 0.003664 f : 0.055223 f+1 : 0.003005 f-1 : 0.003657 f+2 : 0.009889 f-2 : 0.006614 f+3 : 0.006874 f-3 : 0.021519 g0 : 0.000127 g : 0.003190 g+1 : 0.000433 g-1 : 0.000394 g+2 : 0.000356 g-2 : 0.000303 g+3 : 0.000194 g-3 : 0.000156 g+4 : 0.000802 g-4 : 0.000424 7 C s : 2.590240 s : 2.590240 pz : 0.783145 p : 2.624876 px : 0.945977 py : 0.895754 dz2 : 0.063603 d : 0.740483 dxz : 0.047418 dyz : 0.157989 dx2y2 : 0.284697 dxy : 0.186776 f0 : 0.006046 f : 0.110960 f+1 : 0.006250 f-1 : 0.008067 f+2 : 0.005715 f-2 : 0.023688 f+3 : 0.027142 f-3 : 0.034052 g0 : 0.000315 g : 0.006742 g+1 : 0.000389 g-1 : 0.001321 g+2 : 0.000686 g-2 : 0.000929 g+3 : 0.000385 g-3 : 0.000167 g+4 : 0.001141 g-4 : 0.001409 8 N s : 2.914568 s : 2.914568 pz : 1.046785 p : 3.461399 px : 1.088901 py : 1.325712 dz2 : 0.033781 d : 0.354959 dxz : 0.080801 dyz : 0.027460 dx2y2 : 0.100511 dxy : 0.112406 f0 : 0.002717 f : 0.044257 f+1 : 0.002744 f-1 : 0.002325 f+2 : 0.002115 f-2 : 0.009756 f+3 : 0.013503 f-3 : 0.011095 g0 : 0.000118 g : 0.002496 g+1 : 0.000391 g-1 : 0.000135 g+2 : 0.000161 g-2 : 0.000255 g+3 : 0.000191 g-3 : 0.000155 g+4 : 0.000544 g-4 : 0.000546 9 C s : 2.535818 s : 2.535818 pz : 0.949894 p : 2.681265 px : 0.958025 py : 0.773346 dz2 : 0.064848 d : 0.445017 dxz : 0.054788 dyz : 0.122427 dx2y2 : 0.111869 dxy : 0.091085 f0 : 0.007324 f : 0.058734 f+1 : 0.003342 f-1 : 0.008849 f+2 : 0.011795 f-2 : 0.003717 f+3 : 0.011022 f-3 : 0.012685 g0 : 0.000111 g : 0.002093 g+1 : 0.000006 g-1 : 0.000449 g+2 : 0.000215 g-2 : 0.000103 g+3 : 0.000026 g-3 : 0.000342 g+4 : 0.000362 g-4 : 0.000479 10 O s : 3.276495 s : 3.276495 pz : 1.344206 p : 4.340151 px : 1.468065 py : 1.527881 dz2 : 0.015260 d : 0.142770 dxz : 0.032347 dyz : 0.007793 dx2y2 : 0.043700 dxy : 0.043670 f0 : 0.001697 f : 0.017063 f+1 : 0.001867 f-1 : 0.000627 f+2 : 0.001679 f-2 : 0.001852 f+3 : 0.005657 f-3 : 0.003683 g0 : 0.000082 g : 0.001637 g+1 : 0.000208 g-1 : 0.000045 g+2 : 0.000110 g-2 : 0.000117 g+3 : 0.000069 g-3 : 0.000201 g+4 : 0.000518 g-4 : 0.000288 11 O s : 3.285595 s : 3.285595 pz : 1.329164 p : 4.347705 px : 1.559924 py : 1.458617 dz2 : 0.014652 d : 0.142021 dxz : 0.000706 dyz : 0.035722 dx2y2 : 0.040844 dxy : 0.050097 f0 : 0.001672 f : 0.016662 f+1 : 0.000414 f-1 : 0.001891 f+2 : 0.002863 f-2 : 0.000110 f+3 : 0.006370 f-3 : 0.003343 g0 : 0.000060 g : 0.001576 g+1 : 0.000003 g-1 : 0.000249 g+2 : 0.000133 g-2 : 0.000081 g+3 : 0.000015 g-3 : 0.000198 g+4 : 0.000269 g-4 : 0.000569 12 C s : 2.537617 s : 2.537617 pz : 0.949767 p : 2.680346 px : 0.915237 py : 0.815342 dz2 : 0.078095 d : 0.434642 dxz : 0.026587 dyz : 0.129856 dx2y2 : 0.116543 dxy : 0.083561 f0 : 0.006975 f : 0.057509 f+1 : 0.004864 f-1 : 0.007315 f+2 : 0.005617 f-2 : 0.009980 f+3 : 0.012398 f-3 : 0.010359 g0 : 0.000112 g : 0.002064 g+1 : 0.000112 g-1 : 0.000297 g+2 : 0.000142 g-2 : 0.000208 g+3 : 0.000333 g-3 : 0.000058 g+4 : 0.000458 g-4 : 0.000342 13 H s : 0.778110 s : 0.778110 pz : 0.067871 p : 0.224083 px : 0.106117 py : 0.050096 dz2 : 0.005593 d : 0.059283 dxz : 0.021677 dyz : 0.000865 dx2y2 : 0.011956 dxy : 0.019193 f0 : 0.000194 f : 0.001618 f+1 : 0.000257 f-1 : 0.000030 f+2 : 0.000349 f-2 : 0.000046 f+3 : 0.000270 f-3 : 0.000472 14 H s : 0.802616 s : 0.802616 pz : 0.066647 p : 0.212304 px : 0.107131 py : 0.038526 dz2 : 0.004671 d : 0.056105 dxz : 0.019764 dyz : 0.000598 dx2y2 : 0.013710 dxy : 0.017362 f0 : 0.000210 f : 0.001607 f+1 : 0.000182 f-1 : 0.000030 f+2 : 0.000363 f-2 : 0.000044 f+3 : 0.000328 f-3 : 0.000450 15 H s : 0.770869 s : 0.770869 pz : 0.088229 p : 0.231858 px : 0.092066 py : 0.051564 dz2 : 0.018902 d : 0.059889 dxz : 0.011778 dyz : 0.008589 dx2y2 : 0.010828 dxy : 0.009792 f0 : 0.000291 f : 0.001623 f+1 : 0.000398 f-1 : 0.000084 f+2 : 0.000271 f-2 : 0.000292 f+3 : 0.000185 f-3 : 0.000102 16 H s : 0.770008 s : 0.770008 pz : 0.069991 p : 0.236649 px : 0.110743 py : 0.055915 dz2 : 0.006863 d : 0.060029 dxz : 0.018843 dyz : 0.003437 dx2y2 : 0.015951 dxy : 0.014935 f0 : 0.000162 f : 0.001628 f+1 : 0.000286 f-1 : 0.000061 f+2 : 0.000229 f-2 : 0.000194 f+3 : 0.000432 f-3 : 0.000264 17 H s : 0.777916 s : 0.777916 pz : 0.101338 p : 0.221930 px : 0.068085 py : 0.052506 dz2 : 0.018045 d : 0.058474 dxz : 0.017765 dyz : 0.013189 dx2y2 : 0.005737 dxy : 0.003737 f0 : 0.000434 f : 0.001584 f+1 : 0.000324 f-1 : 0.000288 f+2 : 0.000282 f-2 : 0.000195 f+3 : 0.000032 f-3 : 0.000028 18 H s : 0.767429 s : 0.767429 pz : 0.085781 p : 0.228885 px : 0.072497 py : 0.070607 dz2 : 0.018224 d : 0.059541 dxz : 0.008208 dyz : 0.011234 dx2y2 : 0.011784 dxy : 0.010090 f0 : 0.000260 f : 0.001615 f+1 : 0.000116 f-1 : 0.000354 f+2 : 0.000297 f-2 : 0.000254 f+3 : 0.000116 f-3 : 0.000219 19 H s : 0.774228 s : 0.774228 pz : 0.105296 p : 0.222089 px : 0.060364 py : 0.056429 dz2 : 0.018748 d : 0.058697 dxz : 0.017272 dyz : 0.016000 dx2y2 : 0.003467 dxy : 0.003209 f0 : 0.000511 f : 0.001591 f+1 : 0.000321 f-1 : 0.000367 f+2 : 0.000185 f-2 : 0.000177 f+3 : 0.000009 f-3 : 0.000022 20 H s : 0.698550 s : 0.698550 pz : 0.103837 p : 0.326606 px : 0.132391 py : 0.090379 dz2 : 0.008782 d : 0.115046 dxz : 0.031411 dyz : 0.013210 dx2y2 : 0.033565 dxy : 0.028078 f0 : 0.000739 f : 0.005009 f+1 : 0.000439 f-1 : 0.000225 f+2 : 0.000240 f-2 : 0.001070 f+3 : 0.001372 f-3 : 0.000924 ***************************** * 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 7.3043 7.0000 -0.3043 3.2118 3.2118 0.0000 1 C 5.5078 6.0000 0.4922 4.0929 4.0929 0.0000 2 N 7.2232 7.0000 -0.2232 3.2868 3.2868 0.0000 3 C 5.6092 6.0000 0.3908 4.1065 4.1065 0.0000 4 C 6.0018 6.0000 -0.0018 3.7549 3.7549 0.0000 5 C 5.7158 6.0000 0.2842 3.9074 3.9074 -0.0000 6 N 7.0839 7.0000 -0.0839 3.4170 3.4170 0.0000 7 C 5.9270 6.0000 0.0730 4.0647 4.0647 -0.0000 8 N 7.3866 7.0000 -0.3866 3.0143 3.0143 -0.0000 9 C 6.1957 6.0000 -0.1957 3.9017 3.9017 0.0000 10 O 8.4551 8.0000 -0.4551 2.0197 2.0197 0.0000 11 O 8.4653 8.0000 -0.4653 2.0159 2.0159 -0.0000 12 C 6.1983 6.0000 -0.1983 3.8746 3.8746 -0.0000 13 H 0.9019 1.0000 0.0981 1.0108 1.0108 0.0000 14 H 0.8793 1.0000 0.1207 1.0283 1.0283 -0.0000 15 H 0.8725 1.0000 0.1275 1.0078 1.0078 -0.0000 16 H 0.8806 1.0000 0.1194 1.0137 1.0137 -0.0000 17 H 0.8885 1.0000 0.1115 1.0092 1.0092 0.0000 18 H 0.8606 1.0000 0.1394 0.9978 0.9978 0.0000 19 H 0.8639 1.0000 0.1361 0.9927 0.9927 -0.0000 20 H 0.7788 1.0000 0.2212 1.0309 1.0309 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0905 B( 0-N , 3-C ) : 1.0688 B( 0-N , 20-H ) : 0.9428 B( 1-C , 2-N ) : 1.1196 B( 1-C , 10-O ) : 1.8013 B( 2-N , 5-C ) : 1.1123 B( 2-N , 9-C ) : 0.9450 B( 3-C , 4-C ) : 1.1647 B( 3-C , 11-O ) : 1.7958 B( 4-C , 5-C ) : 1.3502 B( 4-C , 6-N ) : 1.1047 B( 5-C , 8-N ) : 1.3054 B( 6-N , 7-C ) : 1.3409 B( 6-N , 12-C ) : 0.9189 B( 7-C , 8-N ) : 1.5129 B( 7-C , 14-H ) : 0.9765 B( 9-C , 15-H ) : 0.9622 B( 9-C , 16-H ) : 0.9693 B( 9-C , 17-H ) : 0.9722 B( 12-C , 13-H ) : 0.9783 B( 12-C , 18-H ) : 0.9609 B( 12-C , 19-H ) : 0.9647 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 24 min 7 sec Total time .... 1447.603 sec Sum of individual times .... 1391.259 sec ( 96.1%) SCF preparation .... 0.550 sec ( 0.0%) Fock matrix formation .... 1351.253 sec ( 93.3%) Startup .... 0.265 sec ( 0.0% of F) Split-RI-J .... 1177.619 sec ( 87.2% of F) XC integration .... 222.415 sec ( 16.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 29.825 sec ( 13.4% of XC) Density eval. .... 76.516 sec ( 34.4% of XC) XC-Functional eval. .... 1.269 sec ( 0.6% of XC) XC-Potential eval. .... 112.626 sec ( 50.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.787 sec ( 0.2%) Total Energy calculation .... 0.755 sec ( 0.1%) Population analysis .... 0.970 sec ( 0.1%) Orbital Transformation .... 3.943 sec ( 0.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 16.862 sec ( 1.2%) SOSCF solution .... 14.138 sec ( 1.0%) Finished LeanSCF after 1447.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 775.4 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 ... ( -0.4321, -0.2409, 0.0471) 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 ( 8.2 sec) Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec) Property integrals calculated in 12.8 sec Maximum memory used throughout the entire PROPINT-calculation: 400.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -640.637127516276 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ... -0.432148 -0.240939 0.047097 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 = 2.8844e-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 = 6.6537e-01 ( 140.2 sec 0/ 35 done) ITERATION 1: ||err||_max = 6.0807e-02 ( 151.8 sec 0/ 35 done) ITERATION 2: ||err||_max = 1.2549e-02 ( 153.3 sec 0/ 35 done) ITERATION 3: ||err||_max = 1.0781e-03 ( 154.4 sec 20/ 35 done) ITERATION 4: ||err||_max = 1.6349e-04 ( 66.8 sec 32/ 35 done) ITERATION 5: ||err||_max = 1.7468e-05 ( 13.3 sec 35/ 35 done) CP-SCF equations solved in 679.8 sec Response densities calculated in 0.1 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 ... -0.432148 -0.240939 0.047097 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 : -640.6371275162755410 Eh Basis : AO X Y Z Electronic contribution: 4.409493296 1.484043540 -0.575476105 Nuclear contribution : -6.097000010 -1.461061304 0.784850353 ----------------------------------------- Total Dipole Moment : -1.687506714 0.022982236 0.209374248 ----------------------------------------- Magnitude (a.u.) : 1.700601266 Magnitude (Debye) : 4.322584898 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.044628 0.025375 0.016279 Rotational constants in MHz : 1337.910847 760.709846 488.035252 Dipole components along the rotational axes: x,y,z [a.u.] : 1.424280 -0.929104 0.015392 x,y,z [Debye]: 3.620232 -2.361594 0.039124 Dipole moment calculation done in 0.7 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 ( 8.6 sec) Processing PSO nuclear pairs ... done ( 2.5 sec) Processing SD/FC nuclear pairs ... done ( 3.9 sec) ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5453 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7806 3.2545 -0.0905 -3.0594 3.5486 -0.4178 0.1726 -0.3721 1.5710 Paramagnetic contribution to J (Hz): 0.3417 -3.2389 0.0929 3.0231 -2.8335 0.3721 -0.1617 0.3473 -1.9133 Fermi-contact contribution to J (Hz): -0.2643 0.0000 0.0000 0.0000 -0.2643 0.0000 0.0000 0.0000 -0.2643 Spin-dipolar contribution to J (Hz): 0.0932 -0.0538 -0.0207 0.0619 0.1235 -0.0114 0.0123 -0.0037 0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3470 -0.0090 0.0356 -0.0090 0.4039 -0.0923 0.0356 -0.0923 -0.0569 Total spin-spin coupling tensor J (Hz): -0.9570 -0.0472 0.0174 0.0166 0.9783 -0.1495 0.0589 -0.1207 -0.6603 Diagonalized JT*J matrix: J[13,14](DSO) 1.492 0.395 2.453 iso= 1.446 J[13,14](PSO) -1.828 -0.485 -2.092 iso= -1.468 J[13,14](FC) -0.264 -0.264 -0.264 iso= -0.264 J[13,14](SD) 0.003 0.098 0.118 iso= 0.073 J[13,14](SD/FC) -0.068 -0.122 0.189 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -0.665 -0.378 0.404 iso= -0.213 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8124 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5123 2.4554 -0.5398 9.8866 -4.2320 -0.3115 -7.9329 -1.6404 -5.3031 Paramagnetic contribution to J (Hz): -1.0135 -1.5280 0.0079 -8.3073 3.9376 -0.4500 6.9684 0.8825 4.6291 Fermi-contact contribution to J (Hz): -12.6534 0.0000 0.0000 0.0000 -12.6534 0.0000 0.0000 0.0000 -12.6534 Spin-dipolar contribution to J (Hz): 0.6157 -0.3366 0.6412 0.3329 0.2384 -0.3713 -0.2557 -0.6136 0.3602 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.5240 -0.5309 -1.0895 -0.5309 1.4653 3.3697 -1.0895 3.3697 0.0590 Total spin-spin coupling tensor J (Hz): -12.0629 0.0599 -0.9802 1.3814 -11.2441 2.2369 -2.3096 1.9981 -12.9081 Diagonalized JT*J matrix: J[13,18](DSO) -6.124 7.519 -8.418 iso= -2.341 J[13,18](PSO) 4.846 -5.047 7.754 iso= 2.518 J[13,18](FC) -12.653 -12.653 -12.653 iso= -12.653 J[13,18](SD) -0.209 0.551 0.873 iso= 0.405 J[13,18](SD/FC) 4.405 -1.540 -2.865 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -9.735 -11.170 -15.310 iso= -12.072 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7467 1.2654 2.5857 5.5418 -5.4582 1.8817 12.2347 1.6295 -0.8184 Paramagnetic contribution to J (Hz): 1.6183 -0.8878 -1.4019 -4.7403 4.5046 -0.9702 -10.4513 -0.8652 1.4555 Fermi-contact contribution to J (Hz): -12.2564 0.0000 0.0000 0.0000 -12.2564 0.0000 0.0000 0.0000 -12.2564 Spin-dipolar contribution to J (Hz): 0.7342 -0.1966 -0.6622 0.1067 -0.0907 0.2764 0.3705 0.3894 0.6022 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9913 -0.1214 0.8373 -0.1214 3.5803 -1.9678 0.8373 -1.9678 -1.5892 Total spin-spin coupling tensor J (Hz): -12.6419 0.0595 1.3589 0.7869 -9.7204 -0.7800 2.9911 -0.8141 -12.6063 Diagonalized JT*J matrix: J[13,19](DSO) -6.172 7.650 -8.501 iso= -2.341 J[13,19](PSO) 4.876 -5.118 7.820 iso= 2.526 J[13,19](FC) -12.256 -12.256 -12.256 iso= -12.256 J[13,19](SD) -0.213 0.583 0.876 iso= 0.415 J[13,19](SD/FC) 4.261 -1.386 -2.875 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -9.504 -10.528 -14.937 iso= -11.656 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5449 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0532 0.1895 -0.0695 -2.5803 -0.5472 0.3121 -0.7199 0.1588 -0.6974 Paramagnetic contribution to J (Hz): 0.1337 -0.3027 0.0338 2.4775 0.5520 -0.2945 0.6887 -0.1411 0.6518 Fermi-contact contribution to J (Hz): 0.0208 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 0.0208 Spin-dipolar contribution to J (Hz): 0.0052 -0.0054 -0.0005 0.0032 -0.0057 -0.0042 0.0016 -0.0050 0.0119 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0211 0.0076 -0.0028 0.0076 -0.0430 -0.0077 -0.0028 -0.0077 0.0219 Total spin-spin coupling tensor J (Hz): 0.1276 -0.1110 -0.0390 -0.0920 -0.0232 0.0057 -0.0325 0.0050 0.0090 Diagonalized JT*J matrix: J[14,16](DSO) -0.809 -1.483 0.995 iso= -0.433 J[14,16](PSO) 0.758 1.412 -0.832 iso= 0.446 J[14,16](FC) 0.021 0.021 0.021 iso= 0.021 J[14,16](SD) 0.013 -0.004 0.002 iso= 0.004 J[14,16](SD/FC) 0.021 -0.019 -0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.004 -0.074 0.183 iso= 0.038 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7337 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1014 0.7937 -0.0434 3.4853 0.2741 -0.4167 -1.0263 -1.4662 -2.1527 Paramagnetic contribution to J (Hz): 2.0014 -0.6104 -0.0035 -3.3390 -0.0624 0.3367 1.0116 1.4234 2.0381 Fermi-contact contribution to J (Hz): -0.7911 0.0000 0.0000 0.0000 -0.7911 0.0000 0.0000 0.0000 -0.7911 Spin-dipolar contribution to J (Hz): 0.0083 -0.0353 0.0083 0.0199 -0.0277 0.0118 -0.0012 -0.0014 0.0022 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0901 -0.1373 -0.1222 -0.1373 -0.1243 -0.0866 -0.1222 -0.0866 0.2144 Total spin-spin coupling tensor J (Hz): -0.9729 0.0107 -0.1609 0.0288 -0.7314 -0.1548 -0.1381 -0.1309 -0.6891 Diagonalized JT*J matrix: J[14,18](DSO) 0.438 -2.364 -2.054 iso= -1.327 J[14,18](PSO) -0.320 2.330 1.968 iso= 1.326 J[14,18](FC) -0.791 -0.791 -0.791 iso= -0.791 J[14,18](SD) -0.016 -0.009 0.008 iso= -0.006 J[14,18](SD/FC) 0.161 0.012 -0.173 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.528 -0.822 -1.043 iso= -0.798 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4480 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5271 0.3857 0.1146 3.1687 0.5478 0.0617 2.0465 2.3973 -1.2458 Paramagnetic contribution to J (Hz): 1.3972 -0.2085 -0.0228 -3.0277 -0.3224 0.0866 -1.9929 -2.2927 1.1143 Fermi-contact contribution to J (Hz): -1.1330 0.0000 0.0000 0.0000 -1.1330 0.0000 0.0000 0.0000 -1.1330 Spin-dipolar contribution to J (Hz): 0.0067 -0.0171 -0.0317 0.0297 0.0056 -0.0274 0.0027 0.0175 0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1738 -0.0739 0.1404 -0.0739 0.0657 0.0655 0.1404 0.0655 0.1081 Total spin-spin coupling tensor J (Hz): -1.4299 0.0862 0.2004 0.0968 -0.8364 0.1865 0.1967 0.1876 -1.1455 Diagonalized JT*J matrix: J[14,19](DSO) 1.970 -1.863 -2.332 iso= -0.742 J[14,19](PSO) -1.663 1.707 2.144 iso= 0.730 J[14,19](FC) -1.133 -1.133 -1.133 iso= -1.133 J[14,19](SD) 0.002 0.001 0.020 iso= 0.008 J[14,19](SD/FC) 0.116 0.115 -0.230 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.707 -1.172 -1.532 iso= -1.137 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8230 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 6.4862 -2.2523 -7.7645 4.0033 -7.3635 -2.8686 0.4087 -0.4361 -5.8827 Paramagnetic contribution to J (Hz): -4.3376 2.3063 6.6446 -3.3758 6.3517 2.9847 -1.0459 0.7476 5.2467 Fermi-contact contribution to J (Hz): -12.1726 0.0000 0.0000 0.0000 -12.1726 0.0000 0.0000 0.0000 -12.1726 Spin-dipolar contribution to J (Hz): 0.4872 -0.1157 -0.5767 0.4383 0.1492 0.3540 0.5028 0.6001 0.5241 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2801 -1.1578 0.4673 -1.1578 2.3654 -3.1363 0.4673 -3.1363 -1.0847 Total spin-spin coupling tensor J (Hz): -10.8170 -1.2196 -1.2293 -0.0920 -10.6699 -2.6662 0.3329 -2.2246 -13.3692 Diagonalized JT*J matrix: J[15,16](DSO) -6.125 7.554 -8.189 iso= -2.253 J[15,16](PSO) 4.867 -5.142 7.536 iso= 2.420 J[15,16](FC) -12.173 -12.173 -12.173 iso= -12.173 J[15,16](SD) -0.204 0.512 0.852 iso= 0.387 J[15,16](SD/FC) 4.481 -1.521 -2.960 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -9.154 -10.769 -14.933 iso= -11.619 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7944 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.2590 0.2851 0.7021 2.5902 -7.1057 -3.8770 -7.6555 2.3299 7.2724 Paramagnetic contribution to J (Hz): 5.5335 -0.6034 -1.3720 -2.7319 6.0410 3.2537 6.6144 -2.4474 -4.9389 Fermi-contact contribution to J (Hz): -13.5556 0.0000 0.0000 0.0000 -13.5556 0.0000 0.0000 0.0000 -13.5556 Spin-dipolar contribution to J (Hz): 0.6036 -0.5691 0.3732 -0.3932 0.1428 -0.3775 -0.4920 0.0318 0.6287 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2429 2.7607 0.1823 2.7607 2.5271 1.0432 0.1823 1.0432 -1.2838 Total spin-spin coupling tensor J (Hz): -14.9204 1.8733 -0.1144 2.2259 -11.9504 0.0423 -1.3508 0.9575 -11.8772 Diagonalized JT*J matrix: J[15,17](DSO) -6.182 8.178 -8.088 iso= -2.031 J[15,17](PSO) 4.875 -5.604 7.365 iso= 2.212 J[15,17](FC) -13.556 -13.556 -13.556 iso= -13.556 J[15,17](SD) -0.181 0.658 0.899 iso= 0.458 J[15,17](SD/FC) 4.155 -1.391 -2.764 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -10.889 -11.714 -16.144 iso= -12.916 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5902 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3940 2.0420 0.6727 -0.2757 0.7897 1.2522 0.0210 -0.0557 -1.8947 Paramagnetic contribution to J (Hz): 2.3094 -2.0008 -0.6563 0.3146 -0.6705 -1.2308 -0.0024 0.0842 1.8285 Fermi-contact contribution to J (Hz): 0.0415 0.0000 0.0000 0.0000 0.0415 0.0000 0.0000 0.0000 0.0415 Spin-dipolar contribution to J (Hz): 0.0165 0.0120 0.0004 -0.0074 0.0073 -0.0039 -0.0044 -0.0009 0.0098 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0220 0.0360 0.0437 0.0360 -0.0651 -0.0329 0.0437 -0.0329 0.0431 Total spin-spin coupling tensor J (Hz): -0.0046 0.0891 0.0605 0.0674 0.1028 -0.0155 0.0579 -0.0054 0.0282 Diagonalized JT*J matrix: J[15,20](DSO) -2.022 -2.555 1.077 iso= -1.166 J[15,20](PSO) 1.962 2.463 -0.957 iso= 1.156 J[15,20](FC) 0.041 0.041 0.041 iso= 0.041 J[15,20](SD) 0.010 0.014 0.009 iso= 0.011 J[15,20](SD/FC) 0.064 -0.037 -0.026 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) 0.056 -0.073 0.144 iso= 0.042 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8039 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7947 2.1037 3.6516 -3.4514 -7.5987 -1.6597 10.9889 3.6430 0.4903 Paramagnetic contribution to J (Hz): 0.0281 -1.6613 -2.0441 3.4341 6.6184 1.2131 -9.0537 -3.6720 0.2070 Fermi-contact contribution to J (Hz): -12.5104 0.0000 0.0000 0.0000 -12.5104 0.0000 0.0000 0.0000 -12.5104 Spin-dipolar contribution to J (Hz): 0.5203 0.5946 -0.3324 0.1571 0.2902 -0.6101 0.5421 -0.1938 0.5007 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6732 -2.3607 -0.6265 -2.3607 1.5578 2.5426 -0.6265 2.5426 -0.8862 Total spin-spin coupling tensor J (Hz): -11.8404 -1.3237 0.6485 -2.2208 -11.6427 1.4860 1.8507 2.3199 -12.1986 Diagonalized JT*J matrix: J[16,17](DSO) -6.148 7.963 -8.128 iso= -2.105 J[16,17](PSO) 4.858 -5.435 7.431 iso= 2.284 J[16,17](FC) -12.510 -12.510 -12.510 iso= -12.510 J[16,17](SD) -0.193 0.614 0.890 iso= 0.437 J[16,17](SD/FC) 4.262 -1.398 -2.866 iso= -0.001 --------------- --------------- --------------- --------------- J[16,17](Total) -9.732 -10.767 -15.183 iso= -11.894 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8915 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1677 2.0213 -0.7281 0.1897 0.3372 -1.4151 0.0271 -0.2460 -1.8949 Paramagnetic contribution to J (Hz): 2.1106 -1.9801 0.7149 -0.1331 -0.2378 1.3962 -0.0488 0.2100 1.8307 Fermi-contact contribution to J (Hz): -0.0680 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0000 -0.0680 Spin-dipolar contribution to J (Hz): 0.0004 0.0034 -0.0007 -0.0072 -0.0026 0.0035 0.0045 0.0028 -0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0459 0.0062 -0.0258 0.0062 -0.0976 0.0164 -0.0258 0.0164 0.0517 Total spin-spin coupling tensor J (Hz): -0.0787 0.0508 -0.0396 0.0557 -0.0689 0.0010 -0.0429 -0.0168 -0.0817 Diagonalized JT*J matrix: J[17,20](DSO) 0.244 -1.750 -2.220 iso= -1.242 J[17,20](PSO) -0.188 1.731 2.161 iso= 1.234 J[17,20](FC) -0.068 -0.068 -0.068 iso= -0.068 J[17,20](SD) -0.005 0.001 0.001 iso= -0.001 J[17,20](SD/FC) 0.012 0.002 -0.014 iso= 0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.005 -0.084 -0.140 iso= -0.076 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7891 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.9958 0.1051 0.1659 -0.5050 -7.4884 1.7802 -3.9599 -7.9335 7.3359 Paramagnetic contribution to J (Hz): 4.8196 0.2409 -0.6082 0.7656 6.7763 -2.0520 3.4539 7.0347 -4.9314 Fermi-contact contribution to J (Hz): -14.7359 0.0000 0.0000 0.0000 -14.7359 0.0000 0.0000 0.0000 -14.7359 Spin-dipolar contribution to J (Hz): 0.0455 0.4592 0.2574 0.4538 0.6790 0.4525 -0.2731 -0.3234 0.6953 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.3123 -3.0999 -0.1014 -3.0999 -0.7937 -0.3469 -0.1014 -0.3469 -1.5185 Total spin-spin coupling tensor J (Hz): -13.5543 -2.2947 -0.2862 -2.3855 -15.5628 -0.1662 -0.8805 -1.5691 -13.1546 Diagonalized JT*J matrix: J[18,19](DSO) -6.264 8.181 -8.065 iso= -2.049 J[18,19](PSO) 4.950 -5.599 7.314 iso= 2.222 J[18,19](FC) -14.736 -14.736 -14.736 iso= -14.736 J[18,19](SD) -0.182 0.684 0.918 iso= 0.473 J[18,19](SD/FC) 4.220 -1.427 -2.792 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -12.012 -12.898 -17.362 iso= -14.091 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9734 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7599 -1.7878 0.6739 0.4645 -1.6548 -0.1020 -0.1758 0.1500 -1.2574 Paramagnetic contribution to J (Hz): -0.6728 1.7351 -0.6711 -0.5003 1.6162 0.1060 0.1760 -0.1480 1.2126 Fermi-contact contribution to J (Hz): 0.0050 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0050 Spin-dipolar contribution to J (Hz): 0.0117 0.0029 -0.0048 0.0082 0.0079 -0.0005 0.0016 0.0019 0.0067 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0054 0.0214 0.0102 0.0214 -0.0245 0.0053 0.0102 0.0053 0.0191 Total spin-spin coupling tensor J (Hz): 0.1092 -0.0284 0.0082 -0.0061 -0.0502 0.0087 0.0119 0.0092 -0.0139 Diagonalized JT*J matrix: J[18,20](DSO) -1.269 -1.832 0.949 iso= -0.717 J[18,20](PSO) 1.226 1.778 -0.848 iso= 0.719 J[18,20](FC) 0.005 0.005 0.005 iso= 0.005 J[18,20](SD) 0.007 0.011 0.008 iso= 0.009 J[18,20](SD/FC) 0.019 -0.012 -0.007 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -0.012 -0.050 0.107 iso= 0.015 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 13 H 14 H 15 H 16 H 17 H 18 H 13 H 0.000 -0.213 0.000 0.000 0.000 -12.072 14 H -0.213 0.000 0.000 0.038 0.000 -0.798 15 H 0.000 0.000 0.000 -11.619 -12.916 0.000 16 H 0.000 0.038 -11.619 0.000 -11.894 0.000 17 H 0.000 0.000 -12.916 -11.894 0.000 0.000 18 H -12.072 -0.798 0.000 0.000 0.000 0.000 19 H -11.656 -1.137 0.000 0.000 0.000 -14.091 20 H 0.000 0.000 0.042 0.000 -0.076 0.015 19 H 20 H 13 H -11.656 0.000 14 H -1.137 0.000 15 H 0.000 0.042 16 H 0.000 0.000 17 H 0.000 -0.076 18 H -14.091 0.015 19 H 0.000 0.000 20 H 0.000 0.000 NMR spin-spin coupling calculation done in 15.0 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 ... 2223.396 sec (= 37.057 min) Startup calculation ... 34.812 sec (= 0.580 min) 1.6 % SCF iterations ... 1464.273 sec (= 24.405 min) 65.9 % Property integrals ... 14.720 sec (= 0.245 min) 0.7 % SCF Response ... 691.340 sec (= 11.522 min) 31.1 % Property calculations ... 18.251 sec (= 0.304 min) 0.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 37 minutes 4 seconds 408 msec