***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:59:15 2026 * Host name: algochem-pc1 * Process ID: 24005 * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.243416 0.619282 -0.489289 C -3.769842 -0.628786 -0.195709 O -4.518598 -1.581181 -0.026411 C -2.302806 -0.699637 -0.107618 C -1.473104 0.363025 -0.294808 C -0.018791 0.376137 -0.223569 C 0.672586 1.589711 -0.448672 C 2.069585 1.658134 -0.390870 C 2.816304 0.506971 -0.104425 O 4.166398 0.545032 -0.042139 C 2.134626 -0.722480 0.124242 O 2.965813 -1.778558 0.393843 C 0.746630 -0.785592 0.065540 H -5.217979 0.513606 -0.513323 H -1.929602 -1.707408 0.128581 H -1.946183 1.331802 -0.527350 H 0.094021 2.498349 -0.673701 H 2.606675 2.601222 -0.565633 H 4.464366 -0.365268 0.168121 H 2.439508 -2.585459 0.538961 H 0.243805 -1.748901 0.246422 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.018894 1.170273 -0.924622 1 C 6.0000 0 12.011 -7.123969 -1.188233 -0.369836 2 O 8.0000 0 15.999 -8.538913 -2.987999 -0.049910 3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369 4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557106 5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484 6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867 7 C 6.0000 0 12.011 3.910949 3.133419 -0.738637 8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335 9 O 8.0000 0 15.999 7.873351 1.029961 -0.079631 10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783 11 O 8.0000 0 15.999 5.604574 -3.360988 0.744255 12 C 6.0000 0 12.011 1.410926 -1.484554 0.123853 13 H 1.0000 0 1.008 -9.860551 0.970575 -0.970040 14 H 1.0000 0 1.008 -3.646419 -3.226534 0.242983 15 H 1.0000 0 1.008 -3.677753 2.516741 -0.996547 16 H 1.0000 0 1.008 0.177674 4.721195 -1.273110 17 H 1.0000 0 1.008 4.925902 4.915597 -1.068891 18 H 1.0000 0 1.008 8.436429 -0.690256 0.317703 19 H 1.0000 0 1.008 4.610002 -4.885809 1.018489 20 H 1.0000 0 1.008 0.460725 -3.304944 0.465670 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366797454819 0.00000000 0.00000000 O 2 1 0 1.223255327544 121.90994928 0.00000000 C 2 1 3 1.471385236360 113.72138782 180.01756949 C 4 2 1 1.361137770818 124.18980671 0.08097808 C 5 4 2 1.456115799528 127.52534152 179.91152470 C 6 5 4 1.414720951359 119.21163483 180.07776539 C 7 6 5 1.399867488062 121.53768364 179.93690840 C 8 7 6 1.401719035882 119.99481827 0.00000000 O 9 8 7 1.352065824712 121.21394958 180.01869570 C 9 8 7 1.424262354334 119.12790717 0.00000000 O 11 9 8 1.370714146076 113.98036726 179.96349563 C 11 9 8 1.390669603236 120.67022878 0.00000000 H 1 2 3 0.980570288710 104.54960365 0.06673943 H 4 2 1 1.100306130883 113.27435246 180.02217518 H 5 4 2 1.102909061407 116.95553884 359.95299938 H 7 6 5 1.100453781451 118.94022475 359.96107241 H 8 7 6 1.099282834403 121.53032687 180.01063118 H 10 9 8 0.980632595126 106.68775678 180.05855528 H 12 11 9 0.974240940810 109.86676854 180.05387449 H 13 11 9 1.101596799210 119.23073314 180.00501073 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582872870149 0.00000000 0.00000000 O 2 1 0 2.311617560918 121.90994928 0.00000000 C 2 1 3 2.780515134215 113.72138782 180.01756949 C 4 2 1 2.572177617383 124.18980671 0.08097808 C 5 4 2 2.751660080383 127.52534152 179.91152470 C 6 5 4 2.673435153989 119.21163483 180.07776539 C 7 6 5 2.645366176218 121.53768364 179.93690840 C 8 7 6 2.648865094522 119.99481827 0.00000000 O 9 8 7 2.555034123739 121.21394958 180.01869570 C 9 8 7 2.691465792546 119.12790717 0.00000000 O 11 9 8 2.590274343976 113.98036726 179.96349563 C 11 9 8 2.627984692885 120.67022878 0.00000000 H 1 2 3 1.853009300722 104.54960365 0.06673943 H 4 2 1 2.079277250843 113.27435246 180.02217518 H 5 4 2 2.084196076680 116.95553884 359.95299938 H 7 6 5 2.079556269981 118.94022475 359.96107241 H 8 7 6 2.077343500742 121.53032687 180.01063118 H 10 9 8 1.853127042785 106.68775678 180.05855528 H 12 11 9 1.841048566584 109.86676854 180.05387449 H 13 11 9 2.081716260511 119.23073314 180.00501073 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 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 ... 58948 Total number of primitive shell pairs ... 189778 Primitive shell pairs kept ... 87678 la=0 lb=0: 8061 shell pairs la=1 lb=0: 13566 shell pairs la=1 lb=1: 5806 shell pairs la=2 lb=0: 8238 shell pairs la=2 lb=1: 7107 shell pairs la=2 lb=2: 2198 shell pairs la=3 lb=0: 4166 shell pairs la=3 lb=1: 3633 shell pairs la=3 lb=2: 2172 shell pairs la=3 lb=3: 577 shell pairs la=4 lb=0: 1280 shell pairs la=4 lb=1: 1076 shell pairs la=4 lb=2: 669 shell pairs la=4 lb=3: 341 shell pairs la=4 lb=4: 58 shell pairs Checking whether 4 symmetric matrices of dimension 1449 fit in memory :Max Core in MB = 4096.00 MB in use = 80.08 MB left = 4015.92 MB needed = 32.06 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.795e-06 Time for diagonalization ... 0.225 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.159 sec Total time needed ... 0.398 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 ... 109064 Total number of batches ... 1715 Average number of points per batch ... 63 Average number of grid points per atom ... 5194 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 9.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 184.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 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 .... 717.3298760512 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.4 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 93.996820825 EX = -80.978567225 EC = -3.154781991 EX+EC = -84.133349216 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.5 sec Maximum memory used throughout the entire GUESS-calculation: 150.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -647.9130978155441198 0.00e+00 8.64e-04 4.95e-02 2.88e-01 0.700 8.9 Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization Will do a full diagonalization 2 -648.0801680611099300 -1.67e-01 5.90e-04 1.49e-02 8.31e-02 0.700 9.0 ***Turning on AO-DIIS*** 3 -648.1340526290160824 -5.39e-02 2.78e-04 7.60e-03 2.23e-02 0.700 8.1 4 -648.1671818735843544 -3.31e-02 4.61e-04 1.31e-02 1.13e-02 0.000 7.8 5 -648.2436635276800416 -7.65e-02 1.65e-04 5.25e-03 8.08e-03 0.000 8.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -648.2444501301739592 -7.87e-04 9.18e-05 3.12e-03 2.90e-03 8.6 *** Restarting incremental Fock matrix formation *** 7 -648.2445353025885879 -8.52e-05 9.07e-05 2.61e-03 5.06e-04 9.0 8 -648.2444976590967372 3.76e-05 2.45e-05 8.37e-04 1.67e-03 7.1 9 -648.2445493662750096 -5.17e-05 2.81e-05 7.11e-04 1.82e-04 7.4 10 -648.2445479571271107 1.41e-06 5.16e-06 1.63e-04 2.03e-04 7.5 11 -648.2445511523711730 -3.20e-06 1.19e-05 3.34e-04 1.05e-04 6.7 12 -648.2445510360988692 1.16e-07 4.43e-06 1.34e-04 1.25e-04 7.3 13 -648.2445512070167979 -1.71e-07 8.27e-06 1.98e-04 4.09e-05 6.4 14 -648.2445510034959852 2.04e-07 3.06e-06 9.57e-05 5.15e-05 6.8 15 -648.2445517730662914 -7.70e-07 6.83e-06 1.50e-04 1.21e-05 6.5 16 -648.2445515842290433 1.89e-07 1.12e-06 2.71e-05 2.40e-05 6.6 17 -648.2445511794470576 4.05e-07 7.47e-06 1.61e-04 4.78e-06 3.8 18 -648.2445514323445650 -2.53e-07 1.16e-06 6.46e-05 6.63e-06 4.1 19 -648.2445515421351274 -1.10e-07 5.69e-06 1.21e-04 3.63e-06 3.9 20 -648.2445514079787472 1.34e-07 1.11e-06 2.60e-05 5.09e-06 5.5 21 -648.2445513544943196 5.35e-08 2.03e-06 4.87e-05 1.06e-06 4.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -648.24455154813620 Eh -17639.63103 eV Components: Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV Electronic Energy : -1365.57442759933701 Eh -37159.16931 eV One Electron Energy: -2306.82957647738704 Eh -62772.02404 eV Two Electron Energy: 941.25514887805014 Eh 25612.85473 eV Virial components: Potential Energy : -1293.62706872421404 Eh -35201.38214 eV Kinetic Energy : 645.38251717607795 Eh 17561.75111 eV Virial Ratio : 2.00443463263396 DFT components: N(Alpha) : 47.000053825547 electrons N(Beta) : 47.000053825547 electrons N(Total) : 94.000107651094 electrons E(X) : -82.227016967836 Eh E(C) : -3.158531877501 Eh E(XC) : -85.385548845336 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3484e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8719e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0334e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9033e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0577e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2517e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.818119 -512.0671 1 2.0000 -18.803846 -511.6787 2 2.0000 -18.790933 -511.3273 3 2.0000 -18.731241 -509.7030 4 2.0000 -10.004367 -272.2327 5 2.0000 -9.971782 -271.3460 6 2.0000 -9.969714 -271.2897 7 2.0000 -9.917722 -269.8749 8 2.0000 -9.917188 -269.8604 9 2.0000 -9.914687 -269.7923 10 2.0000 -9.909187 -269.6427 11 2.0000 -9.907123 -269.5865 12 2.0000 -9.902521 -269.4613 13 2.0000 -1.017212 -27.6797 14 2.0000 -1.006277 -27.3822 15 2.0000 -0.988787 -26.9063 16 2.0000 -0.918508 -24.9939 17 2.0000 -0.795878 -21.6569 18 2.0000 -0.736292 -20.0355 19 2.0000 -0.693223 -18.8635 20 2.0000 -0.682811 -18.5802 21 2.0000 -0.610560 -16.6142 22 2.0000 -0.600330 -16.3358 23 2.0000 -0.553802 -15.0697 24 2.0000 -0.524739 -14.2789 25 2.0000 -0.518264 -14.1027 26 2.0000 -0.507241 -13.8027 27 2.0000 -0.456328 -12.4173 28 2.0000 -0.439189 -11.9510 29 2.0000 -0.430641 -11.7184 30 2.0000 -0.412351 -11.2207 31 2.0000 -0.409041 -11.1306 32 2.0000 -0.404095 -10.9960 33 2.0000 -0.394835 -10.7440 34 2.0000 -0.384336 -10.4583 35 2.0000 -0.367487 -9.9998 36 2.0000 -0.356114 -9.6903 37 2.0000 -0.350125 -9.5274 38 2.0000 -0.343817 -9.3557 39 2.0000 -0.330508 -8.9936 40 2.0000 -0.330411 -8.9909 41 2.0000 -0.318638 -8.6706 42 2.0000 -0.277415 -7.5489 43 2.0000 -0.264581 -7.1996 44 2.0000 -0.232814 -6.3352 45 2.0000 -0.230233 -6.2650 46 2.0000 -0.201925 -5.4947 47 0.0000 -0.102899 -2.8000 48 0.0000 -0.054617 -1.4862 49 0.0000 -0.043797 -1.1918 50 0.0000 -0.022478 -0.6117 51 0.0000 -0.012470 -0.3393 52 0.0000 -0.006713 -0.1827 53 0.0000 0.000521 0.0142 54 0.0000 0.015256 0.4151 55 0.0000 0.027330 0.7437 56 0.0000 0.029842 0.8120 57 0.0000 0.038183 1.0390 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.366705 1 C : 0.445490 2 O : -0.440173 3 C : -0.168613 4 C : -0.035403 5 C : 0.032731 6 C : -0.082437 7 C : -0.121695 8 C : 0.165671 9 O : -0.355312 10 C : 0.179765 11 O : -0.385715 12 C : -0.095774 13 H : 0.257052 14 H : 0.089308 15 H : 0.099732 16 H : 0.100544 17 H : 0.113341 18 H : 0.271198 19 H : 0.251537 20 H : 0.045459 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.791206 s : 3.791206 pz : 1.731581 p : 4.538063 px : 1.330176 py : 1.476307 dz2 : 0.004733 d : 0.034717 dxz : 0.001751 dyz : 0.008133 dx2y2 : 0.012459 dxy : 0.007640 f0 : 0.000390 f : 0.002522 f+1 : 0.000378 f-1 : 0.000447 f+2 : 0.000248 f-2 : 0.000212 f+3 : 0.000477 f-3 : 0.000369 g0 : 0.000015 g : 0.000197 g+1 : 0.000003 g-1 : 0.000020 g+2 : 0.000022 g-2 : 0.000009 g+3 : 0.000024 g-3 : 0.000009 g+4 : 0.000054 g-4 : 0.000041 1 C s : 2.985138 s : 2.985138 pz : 0.782506 p : 2.319211 px : 0.834402 py : 0.702304 dz2 : 0.013358 d : 0.229216 dxz : 0.036187 dyz : 0.051844 dx2y2 : 0.091631 dxy : 0.036196 f0 : 0.002032 f : 0.019371 f+1 : 0.001231 f-1 : 0.001843 f+2 : 0.001960 f-2 : 0.002690 f+3 : 0.003138 f-3 : 0.006477 g0 : 0.000085 g : 0.001574 g+1 : 0.000078 g-1 : 0.000134 g+2 : 0.000088 g-2 : 0.000143 g+3 : 0.000214 g-3 : 0.000071 g+4 : 0.000357 g-4 : 0.000404 2 O s : 3.894772 s : 3.894772 pz : 1.422857 p : 4.505933 px : 1.591197 py : 1.491879 dz2 : 0.004077 d : 0.036370 dxz : 0.005440 dyz : 0.008751 dx2y2 : 0.008431 dxy : 0.009671 f0 : 0.000343 f : 0.002888 f+1 : 0.000144 f-1 : 0.000217 f+2 : 0.000106 f-2 : 0.000718 f+3 : 0.000573 f-3 : 0.000788 g0 : 0.000014 g : 0.000210 g+1 : 0.000016 g-1 : 0.000026 g+2 : 0.000007 g-2 : 0.000023 g+3 : 0.000032 g-3 : 0.000012 g+4 : 0.000034 g-4 : 0.000047 3 C s : 3.204471 s : 3.204471 pz : 1.011711 p : 2.864659 px : 0.870132 py : 0.982815 dz2 : 0.008392 d : 0.091319 dxz : 0.016322 dyz : 0.011110 dx2y2 : 0.034919 dxy : 0.020577 f0 : 0.001239 f : 0.007691 f+1 : 0.000795 f-1 : 0.000719 f+2 : 0.000624 f-2 : 0.000720 f+3 : 0.001362 f-3 : 0.002233 g0 : 0.000016 g : 0.000474 g+1 : 0.000024 g-1 : 0.000025 g+2 : 0.000022 g-2 : 0.000033 g+3 : 0.000079 g-3 : 0.000019 g+4 : 0.000124 g-4 : 0.000133 4 C s : 3.196952 s : 3.196952 pz : 0.886219 p : 2.720108 px : 0.877269 py : 0.956620 dz2 : 0.007247 d : 0.109825 dxz : 0.027067 dyz : 0.009969 dx2y2 : 0.029186 dxy : 0.036356 f0 : 0.001191 f : 0.008034 f+1 : 0.000756 f-1 : 0.000683 f+2 : 0.000785 f-2 : 0.000825 f+3 : 0.001408 f-3 : 0.002387 g0 : 0.000015 g : 0.000483 g+1 : 0.000037 g-1 : 0.000025 g+2 : 0.000022 g-2 : 0.000034 g+3 : 0.000082 g-3 : 0.000014 g+4 : 0.000120 g-4 : 0.000134 5 C s : 3.183307 s : 3.183307 pz : 0.957868 p : 2.616833 px : 0.812736 py : 0.846229 dz2 : 0.010078 d : 0.155551 dxz : 0.026478 dyz : 0.025753 dx2y2 : 0.044554 dxy : 0.048688 f0 : 0.001555 f : 0.011036 f+1 : 0.001015 f-1 : 0.001032 f+2 : 0.000905 f-2 : 0.001204 f+3 : 0.001436 f-3 : 0.003889 g0 : 0.000024 g : 0.000542 g+1 : 0.000032 g-1 : 0.000030 g+2 : 0.000029 g-2 : 0.000044 g+3 : 0.000100 g-3 : 0.000014 g+4 : 0.000138 g-4 : 0.000131 6 C s : 3.157526 s : 3.157526 pz : 0.947101 p : 2.806576 px : 0.916400 py : 0.943074 dz2 : 0.006912 d : 0.109400 dxz : 0.023751 dyz : 0.012046 dx2y2 : 0.023787 dxy : 0.042904 f0 : 0.001293 f : 0.008445 f+1 : 0.000770 f-1 : 0.000848 f+2 : 0.001118 f-2 : 0.000664 f+3 : 0.001202 f-3 : 0.002550 g0 : 0.000016 g : 0.000491 g+1 : 0.000038 g-1 : 0.000022 g+2 : 0.000031 g-2 : 0.000028 g+3 : 0.000090 g-3 : 0.000006 g+4 : 0.000127 g-4 : 0.000133 7 C s : 3.165424 s : 3.165424 pz : 0.989152 p : 2.861948 px : 0.922737 py : 0.950059 dz2 : 0.007357 d : 0.085558 dxz : 0.021778 dyz : 0.009898 dx2y2 : 0.015778 dxy : 0.030749 f0 : 0.001278 f : 0.008267 f+1 : 0.000867 f-1 : 0.000973 f+2 : 0.001061 f-2 : 0.000644 f+3 : 0.001230 f-3 : 0.002214 g0 : 0.000019 g : 0.000498 g+1 : 0.000035 g-1 : 0.000017 g+2 : 0.000030 g-2 : 0.000034 g+3 : 0.000090 g-3 : 0.000010 g+4 : 0.000129 g-4 : 0.000135 8 C s : 3.090121 s : 3.090121 pz : 0.949324 p : 2.571203 px : 0.712851 py : 0.909027 dz2 : 0.010122 d : 0.156853 dxz : 0.050069 dyz : 0.022647 dx2y2 : 0.012788 dxy : 0.061227 f0 : 0.002136 f : 0.015213 f+1 : 0.001322 f-1 : 0.001291 f+2 : 0.002532 f-2 : 0.001106 f+3 : 0.001754 f-3 : 0.005072 g0 : 0.000042 g : 0.000939 g+1 : 0.000125 g-1 : 0.000027 g+2 : 0.000081 g-2 : 0.000062 g+3 : 0.000138 g-3 : 0.000014 g+4 : 0.000240 g-4 : 0.000209 9 O s : 3.798456 s : 3.798456 pz : 1.736313 p : 4.515243 px : 1.312391 py : 1.466539 dz2 : 0.004023 d : 0.038550 dxz : 0.010078 dyz : 0.002568 dx2y2 : 0.013397 dxy : 0.008484 f0 : 0.000525 f : 0.002843 f+1 : 0.000468 f-1 : 0.000264 f+2 : 0.000465 f-2 : 0.000063 f+3 : 0.000472 f-3 : 0.000585 g0 : 0.000011 g : 0.000221 g+1 : 0.000028 g-1 : 0.000008 g+2 : 0.000025 g-2 : 0.000005 g+3 : 0.000030 g-3 : 0.000004 g+4 : 0.000046 g-4 : 0.000065 10 C s : 3.090292 s : 3.090292 pz : 0.974799 p : 2.570832 px : 0.826484 py : 0.769549 dz2 : 0.010728 d : 0.143063 dxz : 0.033915 dyz : 0.029191 dx2y2 : 0.035676 dxy : 0.033553 f0 : 0.002050 f : 0.015141 f+1 : 0.001299 f-1 : 0.001528 f+2 : 0.001394 f-2 : 0.002184 f+3 : 0.001844 f-3 : 0.004844 g0 : 0.000058 g : 0.000907 g+1 : 0.000069 g-1 : 0.000068 g+2 : 0.000046 g-2 : 0.000086 g+3 : 0.000136 g-3 : 0.000032 g+4 : 0.000215 g-4 : 0.000198 11 O s : 3.783943 s : 3.783943 pz : 1.770275 p : 4.560167 px : 1.542332 py : 1.247560 dz2 : 0.004545 d : 0.038393 dxz : 0.005837 dyz : 0.006040 dx2y2 : 0.007535 dxy : 0.014436 f0 : 0.000475 f : 0.002999 f+1 : 0.000320 f-1 : 0.000577 f+2 : 0.000145 f-2 : 0.000444 f+3 : 0.000553 f-3 : 0.000484 g0 : 0.000014 g : 0.000213 g+1 : 0.000013 g-1 : 0.000013 g+2 : 0.000003 g-2 : 0.000028 g+3 : 0.000029 g-3 : 0.000010 g+4 : 0.000047 g-4 : 0.000055 12 C s : 3.185132 s : 3.185132 pz : 0.996379 p : 2.818954 px : 0.883521 py : 0.939054 dz2 : 0.008445 d : 0.082879 dxz : 0.021522 dyz : 0.009842 dx2y2 : 0.021942 dxy : 0.021129 f0 : 0.001325 f : 0.008316 f+1 : 0.000836 f-1 : 0.000955 f+2 : 0.001086 f-2 : 0.000715 f+3 : 0.001269 f-3 : 0.002130 g0 : 0.000019 g : 0.000491 g+1 : 0.000040 g-1 : 0.000018 g+2 : 0.000031 g-2 : 0.000029 g+3 : 0.000087 g-3 : 0.000011 g+4 : 0.000121 g-4 : 0.000136 13 H s : 0.652081 s : 0.652081 pz : 0.034521 p : 0.081293 px : 0.022387 py : 0.024385 dz2 : 0.000522 d : 0.009320 dxz : 0.003867 dyz : 0.000223 dx2y2 : 0.001609 dxy : 0.003099 f0 : 0.000036 f : 0.000253 f+1 : 0.000026 f-1 : 0.000006 f+2 : 0.000059 f-2 : 0.000002 f+3 : 0.000045 f-3 : 0.000078 14 H s : 0.858070 s : 0.858070 pz : 0.018128 p : 0.048528 px : 0.015537 py : 0.014863 dz2 : 0.000393 d : 0.004062 dxz : 0.000221 dyz : 0.001317 dx2y2 : 0.001006 dxy : 0.001125 f0 : 0.000004 f : 0.000031 f+1 : 0.000001 f-1 : 0.000006 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000008 15 H s : 0.850269 s : 0.850269 pz : 0.015002 p : 0.045879 px : 0.016613 py : 0.014264 dz2 : 0.000356 d : 0.004091 dxz : 0.000367 dyz : 0.001060 dx2y2 : 0.001283 dxy : 0.001024 f0 : 0.000003 f : 0.000029 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000010 16 H s : 0.851586 s : 0.851586 pz : 0.018340 p : 0.044075 px : 0.013128 py : 0.012608 dz2 : 0.000342 d : 0.003767 dxz : 0.000449 dyz : 0.000956 dx2y2 : 0.001331 dxy : 0.000689 f0 : 0.000004 f : 0.000028 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000009 17 H s : 0.841353 s : 0.841353 pz : 0.017042 p : 0.041542 px : 0.011612 py : 0.012888 dz2 : 0.000287 d : 0.003736 dxz : 0.000422 dyz : 0.001035 dx2y2 : 0.001228 dxy : 0.000764 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000009 18 H s : 0.623938 s : 0.623938 pz : 0.038130 p : 0.094423 px : 0.023978 py : 0.032316 dz2 : 0.001018 d : 0.010193 dxz : 0.000846 dyz : 0.003217 dx2y2 : 0.002289 dxy : 0.002822 f0 : 0.000031 f : 0.000249 f+1 : 0.000010 f-1 : 0.000043 f+2 : 0.000033 f-2 : 0.000029 f+3 : 0.000042 f-3 : 0.000062 19 H s : 0.649793 s : 0.649793 pz : 0.039703 p : 0.088085 px : 0.025421 py : 0.022961 dz2 : 0.000794 d : 0.010322 dxz : 0.001348 dyz : 0.003278 dx2y2 : 0.003016 dxy : 0.001886 f0 : 0.000037 f : 0.000264 f+1 : 0.000013 f-1 : 0.000032 f+2 : 0.000017 f-2 : 0.000051 f+3 : 0.000042 f-3 : 0.000071 20 H s : 0.899049 s : 0.899049 pz : 0.019367 p : 0.051285 px : 0.016784 py : 0.015133 dz2 : 0.000377 d : 0.004173 dxz : 0.000442 dyz : 0.001118 dx2y2 : 0.001263 dxy : 0.000973 f0 : 0.000005 f : 0.000034 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.577903 1 C : -0.602746 2 O : 0.219318 3 C : 0.101200 4 C : 0.117846 5 C : -0.106391 6 C : 0.111513 7 C : 0.117107 8 C : -0.231510 9 O : 0.605103 10 C : -0.222786 11 O : 0.592537 12 C : 0.126279 13 H : -0.331073 14 H : -0.087195 15 H : -0.072931 16 H : -0.077819 17 H : -0.076492 18 H : -0.349205 19 H : -0.327167 20 H : -0.083489 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.065710 s : 3.065710 pz : 1.476494 p : 4.170204 px : 1.283269 py : 1.410442 dz2 : 0.022176 d : 0.167841 dxz : 0.007813 dyz : 0.030411 dx2y2 : 0.061655 dxy : 0.045786 f0 : 0.001267 f : 0.017257 f+1 : 0.001064 f-1 : 0.001647 f+2 : 0.002095 f-2 : 0.001127 f+3 : 0.004500 f-3 : 0.005557 g0 : 0.000080 g : 0.001084 g+1 : 0.000095 g-1 : 0.000096 g+2 : 0.000135 g-2 : 0.000088 g+3 : 0.000124 g-3 : 0.000104 g+4 : 0.000318 g-4 : 0.000044 1 C s : 2.613469 s : 2.613469 pz : 0.711803 p : 2.596219 px : 0.970285 py : 0.914131 dz2 : 0.105229 d : 1.187156 dxz : 0.138286 dyz : 0.211229 dx2y2 : 0.412402 dxy : 0.320010 f0 : 0.010193 f : 0.191376 f+1 : 0.009683 f-1 : 0.015298 f+2 : 0.018028 f-2 : 0.029497 f+3 : 0.037760 f-3 : 0.070915 g0 : 0.001154 g : 0.014526 g+1 : 0.001025 g-1 : 0.002039 g+2 : 0.001453 g-2 : 0.001522 g+3 : 0.001207 g-3 : 0.000761 g+4 : 0.002409 g-4 : 0.002956 2 O s : 3.288100 s : 3.288100 pz : 1.306477 p : 4.334008 px : 1.527738 py : 1.499792 dz2 : 0.015597 d : 0.140202 dxz : 0.012862 dyz : 0.022118 dx2y2 : 0.046488 dxy : 0.043137 f0 : 0.001456 f : 0.016772 f+1 : 0.001000 f-1 : 0.001462 f+2 : 0.000660 f-2 : 0.002530 f+3 : 0.003769 f-3 : 0.005896 g0 : 0.000081 g : 0.001600 g+1 : 0.000079 g-1 : 0.000138 g+2 : 0.000071 g-2 : 0.000150 g+3 : 0.000180 g-3 : 0.000077 g+4 : 0.000328 g-4 : 0.000496 3 C s : 2.607755 s : 2.607755 pz : 0.821935 p : 2.764858 px : 0.962149 py : 0.980774 dz2 : 0.042548 d : 0.477255 dxz : 0.065873 dyz : 0.040305 dx2y2 : 0.187062 dxy : 0.141467 f0 : 0.003446 f : 0.046431 f+1 : 0.004196 f-1 : 0.002591 f+2 : 0.004673 f-2 : 0.004842 f+3 : 0.009583 f-3 : 0.017102 g0 : 0.000151 g : 0.002500 g+1 : 0.000273 g-1 : 0.000224 g+2 : 0.000303 g-2 : 0.000252 g+3 : 0.000205 g-3 : 0.000098 g+4 : 0.000375 g-4 : 0.000619 4 C s : 2.600517 s : 2.600517 pz : 0.741595 p : 2.695592 px : 0.975423 py : 0.978574 dz2 : 0.041258 d : 0.533790 dxz : 0.104903 dyz : 0.045789 dx2y2 : 0.174567 dxy : 0.167273 f0 : 0.003108 f : 0.049666 f+1 : 0.004210 f-1 : 0.002568 f+2 : 0.006069 f-2 : 0.005860 f+3 : 0.009109 f-3 : 0.018742 g0 : 0.000143 g : 0.002590 g+1 : 0.000409 g-1 : 0.000236 g+2 : 0.000280 g-2 : 0.000286 g+3 : 0.000176 g-3 : 0.000087 g+4 : 0.000320 g-4 : 0.000653 5 C s : 2.587549 s : 2.587549 pz : 0.814775 p : 2.759801 px : 0.964614 py : 0.980411 dz2 : 0.061051 d : 0.687091 dxz : 0.095477 dyz : 0.107398 dx2y2 : 0.216555 dxy : 0.206609 f0 : 0.004484 f : 0.068733 f+1 : 0.004918 f-1 : 0.004295 f+2 : 0.007419 f-2 : 0.009638 f+3 : 0.009701 f-3 : 0.028278 g0 : 0.000231 g : 0.003217 g+1 : 0.000347 g-1 : 0.000310 g+2 : 0.000305 g-2 : 0.000371 g+3 : 0.000289 g-3 : 0.000143 g+4 : 0.000613 g-4 : 0.000609 6 C s : 2.593831 s : 2.593831 pz : 0.782585 p : 2.715002 px : 0.981885 py : 0.950533 dz2 : 0.042113 d : 0.525691 dxz : 0.095037 dyz : 0.049410 dx2y2 : 0.150439 dxy : 0.188692 f0 : 0.003216 f : 0.051440 f+1 : 0.003854 f-1 : 0.003238 f+2 : 0.008692 f-2 : 0.004348 f+3 : 0.008298 f-3 : 0.019794 g0 : 0.000136 g : 0.002523 g+1 : 0.000408 g-1 : 0.000204 g+2 : 0.000300 g-2 : 0.000295 g+3 : 0.000195 g-3 : 0.000060 g+4 : 0.000415 g-4 : 0.000510 7 C s : 2.596187 s : 2.596187 pz : 0.808321 p : 2.738952 px : 0.984046 py : 0.946586 dz2 : 0.044216 d : 0.494624 dxz : 0.087914 dyz : 0.043053 dx2y2 : 0.139666 dxy : 0.179774 f0 : 0.003171 f : 0.050563 f+1 : 0.003906 f-1 : 0.003646 f+2 : 0.007882 f-2 : 0.005162 f+3 : 0.008768 f-3 : 0.018028 g0 : 0.000174 g : 0.002567 g+1 : 0.000385 g-1 : 0.000183 g+2 : 0.000262 g-2 : 0.000338 g+3 : 0.000204 g-3 : 0.000093 g+4 : 0.000356 g-4 : 0.000572 8 C s : 2.583737 s : 2.583737 pz : 0.803279 p : 2.644614 px : 0.843941 py : 0.997394 dz2 : 0.079367 d : 0.874343 dxz : 0.182293 dyz : 0.096459 dx2y2 : 0.255827 dxy : 0.260397 f0 : 0.008187 f : 0.121012 f+1 : 0.011433 f-1 : 0.005329 f+2 : 0.023007 f-2 : 0.009104 f+3 : 0.020015 f-3 : 0.043938 g0 : 0.000475 g : 0.007804 g+1 : 0.001512 g-1 : 0.000294 g+2 : 0.000973 g-2 : 0.000635 g+3 : 0.000732 g-3 : 0.000172 g+4 : 0.001502 g-4 : 0.001509 9 O s : 3.050122 s : 3.050122 pz : 1.480281 p : 4.145358 px : 1.283700 py : 1.381376 dz2 : 0.016881 d : 0.179637 dxz : 0.045575 dyz : 0.003902 dx2y2 : 0.052646 dxy : 0.060632 f0 : 0.002064 f : 0.018566 f+1 : 0.001421 f-1 : 0.000777 f+2 : 0.003347 f-2 : 0.000312 f+3 : 0.003755 f-3 : 0.006890 g0 : 0.000059 g : 0.001214 g+1 : 0.000222 g-1 : 0.000048 g+2 : 0.000137 g-2 : 0.000095 g+3 : 0.000206 g-3 : 0.000034 g+4 : 0.000030 g-4 : 0.000383 10 C s : 2.582298 s : 2.582298 pz : 0.821432 p : 2.655091 px : 0.972925 py : 0.860734 dz2 : 0.080407 d : 0.858525 dxz : 0.146663 dyz : 0.130063 dx2y2 : 0.226596 dxy : 0.274795 f0 : 0.007566 f : 0.119460 f+1 : 0.008554 f-1 : 0.009303 f+2 : 0.011360 f-2 : 0.021000 f+3 : 0.019008 f-3 : 0.042668 g0 : 0.000619 g : 0.007412 g+1 : 0.000844 g-1 : 0.000739 g+2 : 0.000446 g-2 : 0.001100 g+3 : 0.000672 g-3 : 0.000376 g+4 : 0.001375 g-4 : 0.001241 11 O s : 3.040410 s : 3.040410 pz : 1.508161 p : 4.159357 px : 1.429096 py : 1.222101 dz2 : 0.020920 d : 0.188872 dxz : 0.021504 dyz : 0.030596 dx2y2 : 0.055414 dxy : 0.060438 f0 : 0.001749 f : 0.017647 f+1 : 0.000959 f-1 : 0.001931 f+2 : 0.000683 f-2 : 0.002758 f+3 : 0.003980 f-3 : 0.005588 g0 : 0.000088 g : 0.001177 g+1 : 0.000089 g-1 : 0.000129 g+2 : 0.000062 g-2 : 0.000205 g+3 : 0.000185 g-3 : 0.000076 g+4 : 0.000082 g-4 : 0.000262 12 C s : 2.587507 s : 2.587507 pz : 0.816245 p : 2.734155 px : 0.969238 py : 0.948672 dz2 : 0.046069 d : 0.498112 dxz : 0.094051 dyz : 0.042751 dx2y2 : 0.159111 dxy : 0.156129 f0 : 0.003233 f : 0.051375 f+1 : 0.004132 f-1 : 0.003595 f+2 : 0.008561 f-2 : 0.005086 f+3 : 0.008825 f-3 : 0.017943 g0 : 0.000168 g : 0.002572 g+1 : 0.000427 g-1 : 0.000173 g+2 : 0.000291 g-2 : 0.000293 g+3 : 0.000209 g-3 : 0.000101 g+4 : 0.000350 g-4 : 0.000560 13 H s : 0.678111 s : 0.678111 pz : 0.123813 p : 0.461028 px : 0.223949 py : 0.113266 dz2 : 0.014954 d : 0.181620 dxz : 0.061288 dyz : 0.001208 dx2y2 : 0.043358 dxy : 0.060812 f0 : 0.001404 f : 0.010315 f+1 : 0.001187 f-1 : 0.000215 f+2 : 0.002281 f-2 : 0.000100 f+3 : 0.002026 f-3 : 0.003102 14 H s : 0.787276 s : 0.787276 pz : 0.068275 p : 0.237119 px : 0.063787 py : 0.105058 dz2 : 0.006121 d : 0.061130 dxz : 0.002980 dyz : 0.017208 dx2y2 : 0.016733 dxy : 0.018089 f0 : 0.000160 f : 0.001669 f+1 : 0.000052 f-1 : 0.000242 f+2 : 0.000235 f-2 : 0.000172 f+3 : 0.000333 f-3 : 0.000475 15 H s : 0.773540 s : 0.773540 pz : 0.059226 p : 0.236942 px : 0.073475 py : 0.104240 dz2 : 0.005890 d : 0.060814 dxz : 0.003988 dyz : 0.014414 dx2y2 : 0.019603 dxy : 0.016919 f0 : 0.000143 f : 0.001636 f+1 : 0.000066 f-1 : 0.000205 f+2 : 0.000176 f-2 : 0.000200 f+3 : 0.000291 f-3 : 0.000554 16 H s : 0.787488 s : 0.787488 pz : 0.067933 p : 0.229224 px : 0.068685 py : 0.092605 dz2 : 0.005706 d : 0.059458 dxz : 0.005993 dyz : 0.013225 dx2y2 : 0.020108 dxy : 0.014427 f0 : 0.000157 f : 0.001649 f+1 : 0.000089 f-1 : 0.000183 f+2 : 0.000116 f-2 : 0.000277 f+3 : 0.000281 f-3 : 0.000546 17 H s : 0.789449 s : 0.789449 pz : 0.066585 p : 0.225610 px : 0.063795 py : 0.095230 dz2 : 0.005216 d : 0.059773 dxz : 0.005300 dyz : 0.014702 dx2y2 : 0.019365 dxy : 0.015190 f0 : 0.000182 f : 0.001660 f+1 : 0.000074 f-1 : 0.000172 f+2 : 0.000126 f-2 : 0.000268 f+3 : 0.000278 f-3 : 0.000560 18 H s : 0.660220 s : 0.660220 pz : 0.137879 p : 0.496993 px : 0.107560 py : 0.251554 dz2 : 0.019792 d : 0.181770 dxz : 0.008561 dyz : 0.053683 dx2y2 : 0.053477 dxy : 0.046257 f0 : 0.001106 f : 0.010222 f+1 : 0.000297 f-1 : 0.001688 f+2 : 0.001549 f-2 : 0.001013 f+3 : 0.001916 f-3 : 0.002653 19 H s : 0.670866 s : 0.670866 pz : 0.133775 p : 0.465520 px : 0.164444 py : 0.167301 dz2 : 0.017098 d : 0.180257 dxz : 0.019999 dyz : 0.044181 dx2y2 : 0.048801 dxy : 0.050179 f0 : 0.001319 f : 0.010524 f+1 : 0.000566 f-1 : 0.001156 f+2 : 0.000562 f-2 : 0.002053 f+3 : 0.001919 f-3 : 0.002949 20 H s : 0.782456 s : 0.782456 pz : 0.069374 p : 0.238677 px : 0.071682 py : 0.097621 dz2 : 0.005419 d : 0.060694 dxz : 0.005006 dyz : 0.015478 dx2y2 : 0.019154 dxy : 0.015638 f0 : 0.000184 f : 0.001662 f+1 : 0.000073 f-1 : 0.000179 f+2 : 0.000143 f-2 : 0.000257 f+3 : 0.000269 f-3 : 0.000557 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.3667 8.0000 -0.3667 2.1122 2.1122 -0.0000 1 C 5.5545 6.0000 0.4455 4.0883 4.0883 -0.0000 2 O 8.4402 8.0000 -0.4402 2.0377 2.0377 -0.0000 3 C 6.1686 6.0000 -0.1686 3.9384 3.9384 -0.0000 4 C 6.0354 6.0000 -0.0354 3.9457 3.9457 0.0000 5 C 5.9673 6.0000 0.0327 3.9139 3.9139 0.0000 6 C 6.0824 6.0000 -0.0824 4.0147 4.0147 -0.0000 7 C 6.1217 6.0000 -0.1217 3.9607 3.9607 -0.0000 8 C 5.8343 6.0000 0.1657 4.0314 4.0314 -0.0000 9 O 8.3553 8.0000 -0.3553 2.1482 2.1482 0.0000 10 C 5.8202 6.0000 0.1798 3.9404 3.9404 -0.0000 11 O 8.3857 8.0000 -0.3857 2.1241 2.1241 -0.0000 12 C 6.0958 6.0000 -0.0958 3.9307 3.9307 -0.0000 13 H 0.7429 1.0000 0.2571 1.0320 1.0320 0.0000 14 H 0.9107 1.0000 0.0893 1.0508 1.0508 -0.0000 15 H 0.9003 1.0000 0.0997 1.0408 1.0408 0.0000 16 H 0.8995 1.0000 0.1005 1.0305 1.0305 -0.0000 17 H 0.8867 1.0000 0.1133 1.0249 1.0249 0.0000 18 H 0.7288 1.0000 0.2712 1.0204 1.0204 0.0000 19 H 0.7485 1.0000 0.2515 1.0265 1.0265 -0.0000 20 H 0.9545 1.0000 0.0455 1.0581 1.0581 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1070 B( 0-O , 13-H ) : 0.9337 B( 1-C , 2-O ) : 1.8174 B( 1-C , 3-C ) : 1.0794 B( 3-C , 4-C ) : 1.6665 B( 3-C , 14-H ) : 0.9979 B( 4-C , 5-C ) : 1.0855 B( 4-C , 15-H ) : 0.9908 B( 5-C , 6-C ) : 1.3563 B( 5-C , 12-C ) : 1.2962 B( 6-C , 7-C ) : 1.4240 B( 6-C , 16-H ) : 0.9893 B( 7-C , 8-C ) : 1.3716 B( 7-C , 17-H ) : 0.9815 B( 8-C , 9-O ) : 1.0942 B( 8-C , 10-C ) : 1.3468 B( 9-O , 18-H ) : 0.9412 B( 10-C , 11-O ) : 1.0240 B( 10-C , 12-C ) : 1.4344 B( 11-O , 19-H ) : 0.9665 B( 12-C , 20-H ) : 1.0150 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 30 sec Total time .... 150.637 sec Sum of individual times .... 146.466 sec ( 97.2%) SCF preparation .... 0.844 sec ( 0.6%) Fock matrix formation .... 130.504 sec ( 86.6%) Startup .... 0.416 sec ( 0.3% of F) Split-RI-J .... 108.565 sec ( 83.2% of F) XC integration .... 23.826 sec ( 18.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.077 sec ( 12.9% of XC) Density eval. .... 7.464 sec ( 31.3% of XC) XC-Functional eval. .... 0.106 sec ( 0.4% of XC) XC-Potential eval. .... 10.334 sec ( 43.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.526 sec ( 1.0%) Total Energy calculation .... 0.642 sec ( 0.4%) Population analysis .... 0.316 sec ( 0.2%) Orbital Transformation .... 1.231 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.560 sec ( 3.7%) SOSCF solution .... 5.842 sec ( 3.9%) Finished LeanSCF after 150.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 195.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... ( -0.1553, -0.1539, -0.2387) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 3.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec) Property integrals calculated in 5.6 sec Maximum memory used throughout the entire PROPINT-calculation: 204.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -648.244551548136 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... -0.155269 -0.153922 -0.238727 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 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 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 = 4.5782e-17 ( 1.2 sec 15/ 15 done) CP-SCF equations solved in 1.2 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 = 6.5161e-01 ( 13.3 sec 0/ 35 done) ITERATION 1: ||err||_max = 8.3313e-02 ( 13.3 sec 0/ 35 done) ITERATION 2: ||err||_max = 2.1974e-02 ( 13.4 sec 0/ 35 done) ITERATION 3: ||err||_max = 3.1417e-03 ( 15.1 sec 0/ 35 done) ITERATION 4: ||err||_max = 5.8391e-04 ( 15.8 sec 20/ 35 done) ITERATION 5: ||err||_max = 9.4202e-05 ( 6.8 sec 35/ 35 done) CP-SCF equations solved in 77.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1286.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... -0.155269 -0.153922 -0.238727 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, 15 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 : -648.2445515481362008 Eh Basis : AO X Y Z Electronic contribution: -0.182478368 -1.134906933 0.236467416 Nuclear contribution : 1.305394141 1.088366668 -0.170664276 ----------------------------------------- Total Dipole Moment : 1.122915774 -0.046540264 0.065803140 ----------------------------------------- Magnitude (a.u.) : 1.125804550 Magnitude (Debye) : 2.861567753 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.075160 0.010641 0.009321 Rotational constants in MHz : 2253.228169 319.005645 279.443051 Dipole components along the rotational axes: x,y,z [a.u.] : -1.117598 -0.135675 -0.001389 x,y,z [Debye]: -2.840710 -0.344858 -0.003530 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 15 ---- Number of nuclear pairs to calculate DSO terms: 15 Number of nuclear pairs to calculate PSO terms: 15 Number of nuclear pairs to calculate FC terms: 15 Number of nuclear pairs to calculate SD terms: 15 Number of nuclear pairs to calculate SD/FC terms: 15 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.8 sec) Processing PSO nuclear pairs ... done ( 1.2 sec) Processing SD/FC nuclear pairs ... done ( 2.2 sec) ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0197 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6426 -1.5000 0.4774 -3.8159 -2.7888 -0.4054 0.9804 -0.2931 -3.6916 Paramagnetic contribution to J (Hz): 0.7163 1.2304 -0.4083 3.6544 2.7070 0.3837 -0.9346 0.2662 3.5543 Fermi-contact contribution to J (Hz): 2.2495 0.0000 0.0000 0.0000 2.2495 0.0000 0.0000 0.0000 2.2495 Spin-dipolar contribution to J (Hz): 0.0171 0.0556 -0.0124 -0.0154 0.0034 0.0041 0.0027 0.0076 0.0247 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1542 0.1298 -0.0510 0.1298 -0.1305 0.1015 -0.0510 0.1015 0.2847 Total spin-spin coupling tensor J (Hz): 2.1862 -0.0843 0.0056 -0.0471 2.0406 0.0838 -0.0025 0.0822 2.4216 Diagonalized JT*J matrix: J[13,14](DSO) -4.191 0.871 -3.803 iso= -2.374 J[13,14](PSO) 3.993 -0.673 3.657 iso= 2.326 J[13,14](FC) 2.250 2.250 2.250 iso= 2.250 J[13,14](SD) 0.017 0.002 0.026 iso= 0.015 J[13,14](SD/FC) -0.067 -0.242 0.309 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 2.001 2.208 2.439 iso= 2.216 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3726 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1724 0.0220 0.2087 3.4805 -3.6624 0.2592 -0.5293 0.0895 -3.2984 Paramagnetic contribution to J (Hz): -0.7445 0.1589 -0.2165 -3.3129 3.4849 -0.2549 0.5242 -0.0845 3.1010 Fermi-contact contribution to J (Hz): -0.0479 0.0000 0.0000 0.0000 -0.0479 0.0000 0.0000 0.0000 -0.0479 Spin-dipolar contribution to J (Hz): -0.1234 -0.0472 0.0053 -0.0021 -0.0224 -0.0019 -0.0039 -0.0040 -0.0302 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4852 -0.1935 0.0000 -0.1935 0.1473 0.0322 0.0000 0.0322 0.3379 Total spin-spin coupling tensor J (Hz): -0.2287 -0.0598 -0.0025 -0.0280 -0.1005 0.0346 -0.0090 0.0332 0.0624 Diagonalized JT*J matrix: J[13,15](DSO) -3.253 -4.269 1.733 iso= -1.929 J[13,15](PSO) 3.057 4.049 -1.264 iso= 1.947 J[13,15](FC) -0.048 -0.048 -0.048 iso= -0.048 J[13,15](SD) -0.031 -0.018 -0.127 iso= -0.059 J[13,15](SD/FC) 0.345 0.191 -0.535 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 0.070 -0.095 -0.242 iso= -0.089 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1092 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.2863 -0.8964 0.1062 -0.8221 2.3724 -1.5357 0.0902 -1.5395 -4.2237 Paramagnetic contribution to J (Hz): 5.7793 1.2361 -0.1908 1.3130 -2.5154 1.5311 -0.2076 1.5274 3.9414 Fermi-contact contribution to J (Hz): 17.0929 0.0000 0.0000 0.0000 17.0929 0.0000 0.0000 0.0000 17.0929 Spin-dipolar contribution to J (Hz): 0.3650 0.0585 0.0083 0.0192 0.1865 -0.0494 0.0171 -0.0473 -0.0346 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4643 -0.9809 0.1656 -0.9809 0.0052 0.0467 0.1656 0.0467 0.4591 Total spin-spin coupling tensor J (Hz): 16.4867 -0.5827 0.0893 -0.4708 17.1416 -0.0074 0.0654 -0.0128 17.2351 Diagonalized JT*J matrix: J[14,15](DSO) -4.917 -4.559 1.338 iso= -2.713 J[14,15](PSO) 4.856 4.280 -1.931 iso= 2.402 J[14,15](FC) 17.093 17.093 17.093 iso= 17.093 J[14,15](SD) 0.356 -0.046 0.206 iso= 0.172 J[14,15](SD/FC) -1.198 0.460 0.738 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 16.190 17.228 17.445 iso= 16.954 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7357 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4384 0.5820 -0.1649 0.9048 0.9500 -0.5164 -0.2341 -0.5322 -1.5588 Paramagnetic contribution to J (Hz): 2.4170 -0.5107 0.1512 -0.8831 -0.8189 0.4779 0.2311 0.4962 1.5135 Fermi-contact contribution to J (Hz): 0.2597 0.0000 0.0000 0.0000 0.2597 0.0000 0.0000 0.0000 0.2597 Spin-dipolar contribution to J (Hz): 0.0739 -0.0036 0.0044 -0.0133 0.0818 -0.0171 0.0063 -0.0167 0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2063 -0.2329 0.0348 -0.2329 0.1123 -0.0170 0.0348 -0.0170 0.0940 Total spin-spin coupling tensor J (Hz): 0.1058 -0.1652 0.0255 -0.2245 0.5848 -0.0726 0.0380 -0.0697 0.3174 Diagonalized JT*J matrix: J[14,16](DSO) -1.435 -1.662 0.049 iso= -1.016 J[14,16](PSO) 1.468 1.609 0.035 iso= 1.037 J[14,16](FC) 0.260 0.260 0.260 iso= 0.260 J[14,16](SD) 0.069 0.005 0.090 iso= 0.055 J[14,16](SD/FC) -0.324 0.089 0.236 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.038 0.301 0.670 iso= 0.336 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4753 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8190 1.0094 -0.2322 -1.8328 0.5576 0.0249 0.3772 0.1694 1.0891 Paramagnetic contribution to J (Hz): -0.7008 -1.0455 0.2485 1.7830 -0.6172 -0.0254 -0.3580 -0.1692 -1.1384 Fermi-contact contribution to J (Hz): -0.0018 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 -0.0018 Spin-dipolar contribution to J (Hz): 0.0207 0.0132 -0.0022 -0.0105 0.0173 -0.0025 0.0029 -0.0014 0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0693 -0.0398 0.0138 -0.0398 -0.0353 -0.0020 0.0138 -0.0020 -0.0340 Total spin-spin coupling tensor J (Hz): 0.2064 -0.0627 0.0280 -0.1001 -0.0794 -0.0050 0.0359 -0.0032 -0.0767 Diagonalized JT*J matrix: J[14,19](DSO) 1.106 0.439 0.920 iso= 0.822 J[14,19](PSO) -1.157 -0.507 -0.793 iso= -0.819 J[14,19](FC) -0.002 -0.002 -0.002 iso= -0.002 J[14,19](SD) 0.008 0.018 0.020 iso= 0.016 J[14,19](SD/FC) -0.035 -0.043 0.079 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.079 -0.095 0.224 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1770 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6482 2.6335 -0.5999 -2.7014 2.3173 0.2842 0.5464 0.5516 4.1777 Paramagnetic contribution to J (Hz): -2.4886 -2.6753 0.6954 2.6688 -2.9768 -0.2652 -0.4530 -0.5330 -4.7405 Fermi-contact contribution to J (Hz): -0.1826 0.0000 0.0000 0.0000 -0.1826 0.0000 0.0000 0.0000 -0.1826 Spin-dipolar contribution to J (Hz): -0.0358 -0.2525 0.0511 0.2529 -0.0782 0.0342 -0.0567 0.0078 0.0136 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.1372 -0.0236 0.0876 -0.0236 -0.6063 0.0138 0.0876 0.0138 -0.5309 Total spin-spin coupling tensor J (Hz): 2.0785 -0.3180 0.2341 0.1966 -1.5266 0.0669 0.1243 0.0402 -1.2627 Diagonalized JT*J matrix: J[14,20](DSO) 4.269 2.432 3.442 iso= 3.381 J[14,20](PSO) -4.832 -2.847 -2.526 iso= -3.402 J[14,20](FC) -0.183 -0.183 -0.183 iso= -0.183 J[14,20](SD) 0.018 -0.075 -0.044 iso= -0.033 J[14,20](SD/FC) -0.532 -0.362 0.895 iso= -0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -1.260 -1.035 1.584 iso= -0.237 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3547 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8200 -1.5622 0.3501 4.7058 1.2387 0.5232 -0.9979 0.2020 2.4550 Paramagnetic contribution to J (Hz): -2.2689 2.1794 -0.4328 -4.1110 -1.4030 -0.5491 0.9201 -0.2268 -2.8802 Fermi-contact contribution to J (Hz): -0.3949 0.0000 0.0000 0.0000 -0.3949 0.0000 0.0000 0.0000 -0.3949 Spin-dipolar contribution to J (Hz): 0.0835 0.1816 -0.0335 -0.1172 0.0451 -0.0218 0.0315 -0.0060 -0.0238 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4493 0.6116 -0.0996 0.6116 -0.2809 0.0601 -0.0996 0.0601 -0.1683 Total spin-spin coupling tensor J (Hz): 0.6890 1.4104 -0.2158 1.0892 -0.7950 0.0123 -0.1459 0.0294 -1.0121 Diagonalized JT*J matrix: J[15,16](DSO) 2.550 2.504 1.461 iso= 2.171 J[15,16](PSO) -2.976 -2.071 -1.505 iso= -2.184 J[15,16](FC) -0.395 -0.395 -0.395 iso= -0.395 J[15,16](SD) -0.027 0.077 0.054 iso= 0.035 J[15,16](SD/FC) -0.150 0.328 -0.177 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -0.998 0.443 -0.563 iso= -0.373 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7267 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7239 -0.7143 0.2401 1.8365 -1.3985 0.1893 -0.3075 0.0580 -0.9860 Paramagnetic contribution to J (Hz): -0.5877 0.7641 -0.2412 -1.7746 1.3757 -0.1919 0.3038 -0.0613 0.9369 Fermi-contact contribution to J (Hz): 0.0175 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 0.0175 Spin-dipolar contribution to J (Hz): -0.0021 -0.0072 0.0008 0.0115 0.0017 0.0032 -0.0033 0.0022 0.0131 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0722 -0.0066 -0.0061 -0.0066 0.0029 0.0149 -0.0061 0.0149 0.0693 Total spin-spin coupling tensor J (Hz): 0.0795 0.0359 -0.0064 0.0668 -0.0007 0.0155 -0.0131 0.0139 0.0507 Diagonalized JT*J matrix: J[15,17](DSO) -1.566 -0.958 0.863 iso= -0.554 J[15,17](PSO) 1.526 0.908 -0.710 iso= 0.575 J[15,17](FC) 0.018 0.018 0.018 iso= 0.018 J[15,17](SD) -0.000 0.014 -0.001 iso= 0.004 J[15,17](SD/FC) -0.002 0.073 -0.071 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -0.024 0.054 0.099 iso= 0.043 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8582 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7393 -1.4922 0.3031 -2.7106 0.6852 -0.7977 0.5635 -0.7336 -2.1927 Paramagnetic contribution to J (Hz): 2.6527 1.3021 -0.2608 2.6160 -0.6274 0.7557 -0.5417 0.6868 2.0888 Fermi-contact contribution to J (Hz): -0.3274 0.0000 0.0000 0.0000 -0.3274 0.0000 0.0000 0.0000 -0.3274 Spin-dipolar contribution to J (Hz): -0.0169 0.0936 -0.0211 -0.0328 -0.0051 0.0002 0.0060 0.0065 0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0648 0.1730 -0.0542 0.1730 -0.1838 0.1072 -0.0542 0.1072 0.2487 Total spin-spin coupling tensor J (Hz): -0.4957 0.0766 -0.0330 0.0456 -0.4586 0.0654 -0.0264 0.0669 -0.1806 Diagonalized JT*J matrix: J[15,20](DSO) -2.379 -2.810 0.943 iso= -1.416 J[15,20](PSO) 2.264 2.667 -0.817 iso= 1.371 J[15,20](FC) -0.327 -0.327 -0.327 iso= -0.327 J[15,20](SD) 0.003 0.020 -0.043 iso= -0.007 J[15,20](SD/FC) 0.274 0.032 -0.306 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.165 -0.418 -0.552 iso= -0.378 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5171 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7794 -3.3275 0.9633 3.8525 -3.3090 0.6912 -0.5789 0.3193 -1.1191 Paramagnetic contribution to J (Hz): -2.8585 3.5707 -0.9455 -3.9952 2.4552 -0.6076 0.6795 -0.2158 0.6717 Fermi-contact contribution to J (Hz): 8.7966 0.0000 0.0000 0.0000 8.7966 0.0000 0.0000 0.0000 8.7966 Spin-dipolar contribution to J (Hz): 0.1624 -0.2049 0.0569 0.2148 0.0947 -0.0258 -0.0342 -0.0474 -0.0692 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2091 -0.0193 -0.0153 -0.0193 0.0408 0.0268 -0.0153 0.0268 0.1681 Total spin-spin coupling tensor J (Hz): 9.6708 0.0190 0.0593 0.0527 8.0783 0.0846 0.0511 0.0829 8.4480 Diagonalized JT*J matrix: J[16,17](DSO) -3.424 -1.021 3.796 iso= -0.216 J[16,17](PSO) 2.550 0.590 -2.871 iso= 0.089 J[16,17](FC) 8.797 8.797 8.797 iso= 8.797 J[16,17](SD) 0.102 -0.078 0.163 iso= 0.063 J[16,17](SD/FC) 0.036 0.174 -0.210 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 8.060 8.463 9.674 iso= 8.732 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6281 0.5954 -0.1729 -0.9255 1.0778 -0.8708 0.1538 -0.7913 -2.5739 Paramagnetic contribution to J (Hz): 3.5132 -0.5904 0.1697 0.9076 -0.9504 0.8269 -0.1521 0.7486 2.5106 Fermi-contact contribution to J (Hz): 2.2130 0.0000 0.0000 0.0000 2.2130 0.0000 0.0000 0.0000 2.2130 Spin-dipolar contribution to J (Hz): -0.0082 0.0593 -0.0138 -0.0658 -0.0200 0.0032 0.0132 0.0096 0.0089 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1250 0.0234 -0.0092 0.0234 -0.3095 0.1127 -0.0092 0.1127 0.1847 Total spin-spin coupling tensor J (Hz): 2.2149 0.0877 -0.0263 -0.0603 2.0108 0.0720 0.0056 0.0796 2.3433 Diagonalized JT*J matrix: J[16,20](DSO) 1.248 -3.620 -2.752 iso= -1.708 J[16,20](PSO) -1.112 3.506 2.679 iso= 1.691 J[16,20](FC) 2.213 2.213 2.213 iso= 2.213 J[16,20](SD) -0.021 -0.009 0.010 iso= -0.006 J[16,20](SD/FC) -0.335 0.126 0.209 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 1.993 2.216 2.360 iso= 2.190 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5762 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.9465 -3.8065 0.8264 -1.5854 0.2431 -1.0168 0.3472 -1.1290 -3.8423 Paramagnetic contribution to J (Hz): 3.9010 3.5191 -0.7593 1.3200 -0.0650 0.9325 -0.2847 1.0434 3.7137 Fermi-contact contribution to J (Hz): -0.2363 0.0000 0.0000 0.0000 -0.2363 0.0000 0.0000 0.0000 -0.2363 Spin-dipolar contribution to J (Hz): -0.0413 0.1476 -0.0336 -0.0181 -0.0612 0.0114 0.0020 0.0200 -0.0084 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1601 0.3107 -0.0970 0.3107 -0.2146 0.1519 -0.0970 0.1519 0.3747 Total spin-spin coupling tensor J (Hz): -0.4832 0.1709 -0.0634 0.0273 -0.3341 0.0790 -0.0325 0.0863 0.0013 Diagonalized JT*J matrix: J[17,18](DSO) -4.103 -3.474 0.031 iso= -2.515 J[17,18](PSO) 3.953 3.332 0.265 iso= 2.517 J[17,18](FC) -0.236 -0.236 -0.236 iso= -0.236 J[17,18](SD) -0.004 0.004 -0.111 iso= -0.037 J[17,18](SD/FC) 0.413 0.079 -0.492 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 0.022 -0.295 -0.543 iso= -0.272 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0277 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8764 1.3562 -0.1464 6.1349 -1.7881 -0.0882 -1.1675 -0.3326 -3.6660 Paramagnetic contribution to J (Hz): 1.0946 -0.5804 0.0033 -5.6444 1.9888 0.0220 1.0853 0.2811 3.4459 Fermi-contact contribution to J (Hz): -0.2846 0.0000 0.0000 0.0000 -0.2846 0.0000 0.0000 0.0000 -0.2846 Spin-dipolar contribution to J (Hz): -0.1028 -0.1412 0.0250 -0.0641 -0.0668 0.0093 0.0090 0.0057 -0.0086 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2226 -0.5936 0.0853 -0.5936 -0.3407 0.1687 0.0853 0.1687 0.5633 Total spin-spin coupling tensor J (Hz): -0.3919 0.0411 -0.0328 -0.1672 -0.4915 0.1118 0.0121 0.1230 0.0499 Diagonalized JT*J matrix: J[18,19](DSO) -3.677 -4.284 1.631 iso= -2.110 J[18,19](PSO) 3.450 3.959 -0.880 iso= 2.176 J[18,19](FC) -0.285 -0.285 -0.285 iso= -0.285 J[18,19](SD) -0.008 -0.007 -0.163 iso= -0.059 J[18,19](SD/FC) 0.595 0.246 -0.841 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 0.075 -0.371 -0.538 iso= -0.278 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4423 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9518 -0.4742 0.2398 2.2619 -2.2899 0.2384 -0.3468 0.0969 -1.7623 Paramagnetic contribution to J (Hz): -0.8260 0.5082 -0.2380 -2.1430 2.2907 -0.2429 0.3304 -0.1057 1.7149 Fermi-contact contribution to J (Hz): -0.0414 0.0000 0.0000 0.0000 -0.0414 0.0000 0.0000 0.0000 -0.0414 Spin-dipolar contribution to J (Hz): -0.0197 0.0178 -0.0060 -0.0294 0.0187 -0.0007 0.0042 0.0017 0.0222 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0487 0.1006 -0.0310 0.1006 -0.0700 0.0483 -0.0310 0.0483 0.1187 Total spin-spin coupling tensor J (Hz): 0.0160 0.1523 -0.0353 0.1900 -0.0918 0.0431 -0.0433 0.0412 0.0521 Diagonalized JT*J matrix: J[18,20](DSO) -1.724 0.042 -1.419 iso= -1.033 J[18,20](PSO) 1.675 0.092 1.412 iso= 1.060 J[18,20](FC) -0.041 -0.041 -0.041 iso= -0.041 J[18,20](SD) 0.022 -0.004 0.003 iso= 0.007 J[18,20](SD/FC) 0.131 0.038 -0.168 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 0.063 0.126 -0.213 iso= -0.008 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3678 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1996 -6.0193 1.3085 2.0279 1.1006 0.4672 -0.4144 0.0515 2.7572 Paramagnetic contribution to J (Hz): -2.4359 5.5587 -1.1503 -2.5561 -1.5936 -0.4721 0.5871 -0.0529 -3.1363 Fermi-contact contribution to J (Hz): 0.3328 0.0000 0.0000 0.0000 0.3328 0.0000 0.0000 0.0000 0.3328 Spin-dipolar contribution to J (Hz): 0.2317 0.1507 -0.0236 -0.0635 0.2445 -0.0409 0.0214 -0.0284 0.0803 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4903 -0.2867 0.0903 -0.2867 -0.3979 0.0532 0.0903 0.0532 -0.0925 Total spin-spin coupling tensor J (Hz): 1.8185 -0.5965 0.2248 -0.8783 -0.3136 0.0075 0.2844 0.0234 -0.0584 Diagonalized JT*J matrix: J[19,20](DSO) 2.790 0.296 3.972 iso= 2.352 J[19,20](PSO) -3.178 -0.944 -3.044 iso= -2.389 J[19,20](FC) 0.333 0.333 0.333 iso= 0.333 J[19,20](SD) 0.073 0.269 0.215 iso= 0.186 J[19,20](SD/FC) -0.085 -0.491 0.577 iso= -0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -0.068 -0.538 2.052 iso= 0.482 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 13 H 14 H 15 H 16 H 17 H 18 H 13 H 0.000 2.216 -0.089 0.000 0.000 0.000 14 H 2.216 0.000 16.954 0.336 0.000 0.000 15 H -0.089 16.954 0.000 -0.373 0.043 0.000 16 H 0.000 0.336 -0.373 0.000 8.732 0.000 17 H 0.000 0.000 0.043 8.732 0.000 -0.272 18 H 0.000 0.000 0.000 0.000 -0.272 0.000 19 H 0.000 0.017 0.000 0.000 0.000 -0.278 20 H 0.000 -0.237 -0.378 2.190 0.000 -0.008 19 H 20 H 13 H 0.000 0.000 14 H 0.017 -0.237 15 H 0.000 -0.378 16 H 0.000 2.190 17 H 0.000 0.000 18 H -0.278 -0.008 19 H 0.000 0.482 20 H 0.482 0.000 NMR spin-spin coupling calculation done in 4.4 sec Maximum memory used throughout the entire PROP-calculation: 210.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 258.473 sec (= 4.308 min) Startup calculation ... 10.454 sec (= 0.174 min) 4.0 % SCF iterations ... 153.592 sec (= 2.560 min) 59.4 % Property integrals ... 6.595 sec (= 0.110 min) 2.6 % SCF Response ... 82.325 sec (= 1.372 min) 31.9 % Property calculations ... 5.507 sec (= 0.092 min) 2.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 19 seconds 209 msec