***************** * 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 11:55:42 2026 * Host name: algochem-pc1 * Process ID: 23505 * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- 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! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 ... 1200 Number of shells ... 348 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 ... 5370 # of shells in Aux-J ... 1210 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5370 # of shells in Aux-JK ... 1210 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5370 # of shells in Aux-C ... 1210 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 => 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 ... 60726 Shell pairs after pre-screening ... 41707 Total number of primitive shell pairs ... 153302 Primitive shell pairs kept ... 75619 la=0 lb=0: 3699 shell pairs la=1 lb=0: 9560 shell pairs la=1 lb=1: 6158 shell pairs la=2 lb=0: 4778 shell pairs la=2 lb=1: 6104 shell pairs la=2 lb=2: 1562 shell pairs la=3 lb=0: 2298 shell pairs la=3 lb=1: 2880 shell pairs la=3 lb=2: 1432 shell pairs la=3 lb=3: 347 shell pairs la=4 lb=0: 888 shell pairs la=4 lb=1: 1124 shell pairs la=4 lb=2: 563 shell pairs la=4 lb=3: 256 shell pairs la=4 lb=4: 58 shell pairs Checking whether 4 symmetric matrices of dimension 1200 fit in memory :Max Core in MB = 4096.00 MB in use = 61.07 MB left = 4034.93 MB needed = 21.99 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.510e-06 Time for diagonalization ... 0.147 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.090 sec Total time needed ... 0.247 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 5.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 120.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 5370 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 1200 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 ( 0.3 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 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 ( 1.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.0 sec Maximum memory used throughout the entire GUESS-calculation: 111.4 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 -648.7437715282659383 0.00e+00 1.23e-03 4.38e-02 2.85e-01 0.700 7.3 2 -648.9048678153152423 -1.61e-01 8.75e-04 2.81e-02 8.73e-02 0.700 6.7 ***Turning on AO-DIIS*** 3 -648.9575766519268427 -5.27e-02 5.56e-04 1.52e-02 2.62e-02 0.700 6.7 4 -648.9916440823709536 -3.41e-02 1.23e-03 3.19e-02 1.47e-02 0.000 6.5 5 -649.0692509515562278 -7.76e-02 1.86e-04 5.17e-03 7.35e-03 0.000 6.7 6 -649.0699288666136226 -6.78e-04 9.92e-05 3.41e-03 3.68e-03 0.000 6.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -649.0699941816477576 -6.53e-05 4.98e-05 1.61e-03 1.80e-03 6.5 *** Restarting incremental Fock matrix formation *** 8 -649.0700047152223533 -1.05e-05 3.79e-05 1.05e-03 1.38e-04 7.1 9 -649.0699996807198886 5.03e-06 9.71e-06 2.28e-04 4.55e-04 6.0 10 -649.0700069107623449 -7.23e-06 8.79e-06 2.71e-04 8.81e-05 5.8 11 -649.0700063364294010 5.74e-07 3.02e-06 6.36e-05 1.10e-04 4.9 12 -649.0700071688232811 -8.32e-07 2.78e-06 5.99e-05 2.57e-05 4.8 13 -649.0700071255754438 4.32e-08 1.26e-06 3.22e-05 6.34e-05 4.7 14 -649.0700071111510852 1.44e-08 1.45e-06 4.38e-05 8.91e-06 4.5 15 -649.0700071575805623 -4.64e-08 9.37e-07 3.20e-05 2.07e-05 4.6 16 -649.0700071860950402 -2.85e-08 2.16e-06 8.71e-05 3.46e-06 4.9 17 -649.0700072957150724 -1.10e-07 8.20e-07 2.32e-05 7.22e-06 4.8 18 -649.0700072216487797 7.41e-08 2.34e-06 1.13e-04 7.88e-07 4.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -649.07000717683297 Eh -17662.09282 eV Components: Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV Electronic Energy : -1366.39988322803356 Eh -37181.63110 eV One Electron Energy: -2307.01468570963834 Eh -62777.06112 eV Two Electron Energy: 940.61480248160467 Eh 25595.43002 eV Virial components: Potential Energy : -1295.33974041800820 Eh -35247.98631 eV Kinetic Energy : 646.26973324117535 Eh 17585.89349 eV Virial Ratio : 2.00433298016544 DFT components: N(Alpha) : 47.000052739655 electrons N(Beta) : 47.000052739655 electrons N(Total) : 94.000105479311 electrons E(X) : -83.120030776494 Eh E(C) : -3.174086209735 Eh E(XC) : -86.294116986230 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.4066e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1251e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3425e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7988e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.8785e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7431e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.949604 -515.6449 1 2.0000 -18.935379 -515.2579 2 2.0000 -18.923441 -514.9330 3 2.0000 -18.863655 -513.3061 4 2.0000 -10.107920 -275.0505 5 2.0000 -10.073192 -274.1055 6 2.0000 -10.071340 -274.0551 7 2.0000 -10.020252 -272.6649 8 2.0000 -10.018362 -272.6135 9 2.0000 -10.017228 -272.5826 10 2.0000 -10.011804 -272.4350 11 2.0000 -10.009643 -272.3762 12 2.0000 -10.005009 -272.2501 13 2.0000 -1.035214 -28.1696 14 2.0000 -1.024737 -27.8845 15 2.0000 -1.006978 -27.4013 16 2.0000 -0.936320 -25.4786 17 2.0000 -0.810970 -22.0676 18 2.0000 -0.750892 -20.4328 19 2.0000 -0.707099 -19.2411 20 2.0000 -0.695323 -18.9207 21 2.0000 -0.619684 -16.8625 22 2.0000 -0.607885 -16.5414 23 2.0000 -0.560581 -15.2542 24 2.0000 -0.531586 -14.4652 25 2.0000 -0.522819 -14.2266 26 2.0000 -0.513619 -13.9763 27 2.0000 -0.460710 -12.5366 28 2.0000 -0.444182 -12.0868 29 2.0000 -0.435707 -11.8562 30 2.0000 -0.418246 -11.3811 31 2.0000 -0.411567 -11.1993 32 2.0000 -0.411358 -11.1936 33 2.0000 -0.396907 -10.8004 34 2.0000 -0.388039 -10.5591 35 2.0000 -0.371410 -10.1066 36 2.0000 -0.361443 -9.8354 37 2.0000 -0.352176 -9.5832 38 2.0000 -0.346978 -9.4417 39 2.0000 -0.335074 -9.1178 40 2.0000 -0.331936 -9.0325 41 2.0000 -0.323117 -8.7925 42 2.0000 -0.278800 -7.5865 43 2.0000 -0.264891 -7.2081 44 2.0000 -0.232853 -6.3363 45 2.0000 -0.232556 -6.3282 46 2.0000 -0.201044 -5.4707 47 0.0000 -0.098079 -2.6689 48 0.0000 -0.048274 -1.3136 49 0.0000 -0.035928 -0.9777 50 0.0000 -0.015951 -0.4340 51 0.0000 -0.005186 -0.1411 52 0.0000 0.000531 0.0144 53 0.0000 0.007163 0.1949 54 0.0000 0.022723 0.6183 55 0.0000 0.034586 0.9411 56 0.0000 0.038160 1.0384 57 0.0000 0.045880 1.2485 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.369469 1 C : 0.496722 2 O : -0.442311 3 C : -0.293466 4 C : 0.023181 5 C : 0.000683 6 C : -0.124143 7 C : -0.241786 8 C : 0.206477 9 O : -0.331973 10 C : 0.177553 11 O : -0.360362 12 C : -0.090688 13 H : 0.286518 14 H : 0.088944 15 H : 0.102748 16 H : 0.113022 17 H : 0.133294 18 H : 0.290701 19 H : 0.266442 20 H : 0.067914 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.746863 s : 3.746863 pz : 1.740294 p : 4.586277 px : 1.343798 py : 1.502185 dz2 : 0.004868 d : 0.033272 dxz : 0.001618 dyz : 0.007946 dx2y2 : 0.012389 dxy : 0.006451 f0 : 0.000364 f : 0.002796 f+1 : 0.000380 f-1 : 0.000453 f+2 : 0.000260 f-2 : 0.000221 f+3 : 0.000735 f-3 : 0.000382 g0 : 0.000021 g : 0.000262 g+1 : 0.000003 g-1 : 0.000026 g+2 : 0.000034 g-2 : 0.000012 g+3 : 0.000029 g-3 : 0.000011 g+4 : 0.000066 g-4 : 0.000059 1 C s : 3.050104 s : 3.050104 pz : 0.770175 p : 2.198363 px : 0.782359 py : 0.645830 dz2 : 0.018392 d : 0.236850 dxz : 0.034782 dyz : 0.051943 dx2y2 : 0.083683 dxy : 0.048049 f0 : 0.001687 f : 0.016451 f+1 : 0.000960 f-1 : 0.001294 f+2 : 0.001773 f-2 : 0.002500 f+3 : 0.002251 f-3 : 0.005987 g0 : 0.000089 g : 0.001510 g+1 : 0.000077 g-1 : 0.000137 g+2 : 0.000097 g-2 : 0.000108 g+3 : 0.000195 g-3 : 0.000074 g+4 : 0.000348 g-4 : 0.000386 2 O s : 3.760401 s : 3.760401 pz : 1.430443 p : 4.633983 px : 1.639950 py : 1.563590 dz2 : 0.005154 d : 0.043317 dxz : 0.005607 dyz : 0.009174 dx2y2 : 0.009386 dxy : 0.013996 f0 : 0.000396 f : 0.004239 f+1 : 0.000319 f-1 : 0.000492 f+2 : 0.000101 f-2 : 0.000774 f+3 : 0.001281 f-3 : 0.000877 g0 : 0.000028 g : 0.000371 g+1 : 0.000024 g-1 : 0.000038 g+2 : 0.000010 g-2 : 0.000054 g+3 : 0.000045 g-3 : 0.000016 g+4 : 0.000088 g-4 : 0.000067 3 C s : 3.304732 s : 3.304732 pz : 1.019447 p : 2.899338 px : 0.881475 py : 0.998415 dz2 : 0.006505 d : 0.081083 dxz : 0.015774 dyz : 0.011638 dx2y2 : 0.025547 dxy : 0.021619 f0 : 0.001242 f : 0.007745 f+1 : 0.000782 f-1 : 0.000872 f+2 : 0.000577 f-2 : 0.000762 f+3 : 0.001582 f-3 : 0.001928 g0 : 0.000026 g : 0.000567 g+1 : 0.000032 g-1 : 0.000033 g+2 : 0.000028 g-2 : 0.000045 g+3 : 0.000092 g-3 : 0.000020 g+4 : 0.000140 g-4 : 0.000152 4 C s : 3.255158 s : 3.255158 pz : 0.880588 p : 2.645384 px : 0.819271 py : 0.945525 dz2 : 0.004482 d : 0.067711 dxz : 0.025498 dyz : 0.009793 dx2y2 : 0.010650 dxy : 0.017287 f0 : 0.001087 f : 0.007996 f+1 : 0.000676 f-1 : 0.000738 f+2 : 0.000720 f-2 : 0.000841 f+3 : 0.001482 f-3 : 0.002454 g0 : 0.000026 g : 0.000569 g+1 : 0.000046 g-1 : 0.000034 g+2 : 0.000027 g-2 : 0.000044 g+3 : 0.000091 g-3 : 0.000016 g+4 : 0.000133 g-4 : 0.000152 5 C s : 3.324075 s : 3.324075 pz : 0.959339 p : 2.568450 px : 0.784831 py : 0.824279 dz2 : 0.006517 d : 0.094872 dxz : 0.024386 dyz : 0.024747 dx2y2 : 0.020722 dxy : 0.018500 f0 : 0.001505 f : 0.011240 f+1 : 0.000870 f-1 : 0.001012 f+2 : 0.000846 f-2 : 0.001208 f+3 : 0.002055 f-3 : 0.003744 g0 : 0.000035 g : 0.000681 g+1 : 0.000040 g-1 : 0.000041 g+2 : 0.000034 g-2 : 0.000055 g+3 : 0.000125 g-3 : 0.000017 g+4 : 0.000169 g-4 : 0.000164 6 C s : 3.232059 s : 3.232059 pz : 0.945776 p : 2.800516 px : 0.905957 py : 0.948784 dz2 : 0.006077 d : 0.082045 dxz : 0.023234 dyz : 0.011912 dx2y2 : 0.011760 dxy : 0.029062 f0 : 0.001237 f : 0.008946 f+1 : 0.000792 f-1 : 0.000924 f+2 : 0.001125 f-2 : 0.000654 f+3 : 0.001579 f-3 : 0.002635 g0 : 0.000025 g : 0.000577 g+1 : 0.000049 g-1 : 0.000028 g+2 : 0.000040 g-2 : 0.000033 g+3 : 0.000102 g-3 : 0.000007 g+4 : 0.000141 g-4 : 0.000151 7 C s : 3.225861 s : 3.225861 pz : 0.990618 p : 2.927542 px : 0.955920 py : 0.981004 dz2 : 0.006433 d : 0.078983 dxz : 0.022323 dyz : 0.009221 dx2y2 : 0.007292 dxy : 0.033714 f0 : 0.001250 f : 0.008802 f+1 : 0.000995 f-1 : 0.001068 f+2 : 0.001070 f-2 : 0.000688 f+3 : 0.001516 f-3 : 0.002214 g0 : 0.000027 g : 0.000599 g+1 : 0.000048 g-1 : 0.000025 g+2 : 0.000041 g-2 : 0.000041 g+3 : 0.000104 g-3 : 0.000011 g+4 : 0.000147 g-4 : 0.000155 8 C s : 3.168287 s : 3.168287 pz : 0.944557 p : 2.463006 px : 0.672393 py : 0.846057 dz2 : 0.011011 d : 0.147088 dxz : 0.046568 dyz : 0.021973 dx2y2 : 0.040166 dxy : 0.027369 f0 : 0.002050 f : 0.014129 f+1 : 0.000972 f-1 : 0.001270 f+2 : 0.002429 f-2 : 0.001092 f+3 : 0.001728 f-3 : 0.004588 g0 : 0.000042 g : 0.001012 g+1 : 0.000139 g-1 : 0.000040 g+2 : 0.000058 g-2 : 0.000079 g+3 : 0.000155 g-3 : 0.000018 g+4 : 0.000235 g-4 : 0.000246 9 O s : 3.721343 s : 3.721343 pz : 1.745732 p : 4.571557 px : 1.327750 py : 1.498076 dz2 : 0.004142 d : 0.035668 dxz : 0.009701 dyz : 0.002520 dx2y2 : 0.011583 dxy : 0.007722 f0 : 0.000465 f : 0.003123 f+1 : 0.000597 f-1 : 0.000241 f+2 : 0.000433 f-2 : 0.000057 f+3 : 0.000790 f-3 : 0.000539 g0 : 0.000017 g : 0.000283 g+1 : 0.000031 g-1 : 0.000011 g+2 : 0.000042 g-2 : 0.000006 g+3 : 0.000034 g-3 : 0.000004 g+4 : 0.000068 g-4 : 0.000070 10 C s : 3.208108 s : 3.208108 pz : 0.973269 p : 2.453823 px : 0.748452 py : 0.732102 dz2 : 0.010576 d : 0.145185 dxz : 0.035487 dyz : 0.027163 dx2y2 : -0.000491 dxy : 0.072450 f0 : 0.001931 f : 0.014341 f+1 : 0.001255 f-1 : 0.001394 f+2 : 0.001269 f-2 : 0.002057 f+3 : 0.001915 f-3 : 0.004521 g0 : 0.000069 g : 0.000990 g+1 : 0.000081 g-1 : 0.000068 g+2 : 0.000054 g-2 : 0.000084 g+3 : 0.000144 g-3 : 0.000036 g+4 : 0.000239 g-4 : 0.000214 11 O s : 3.713704 s : 3.713704 pz : 1.777088 p : 4.606926 px : 1.583513 py : 1.246325 dz2 : 0.004386 d : 0.036383 dxz : 0.005508 dyz : 0.005876 dx2y2 : 0.007485 dxy : 0.013128 f0 : 0.000438 f : 0.003082 f+1 : 0.000315 f-1 : 0.000568 f+2 : 0.000121 f-2 : 0.000445 f+3 : 0.000743 f-3 : 0.000451 g0 : 0.000018 g : 0.000268 g+1 : 0.000017 g-1 : 0.000017 g+2 : 0.000004 g-2 : 0.000039 g+3 : 0.000036 g-3 : 0.000011 g+4 : 0.000063 g-4 : 0.000062 12 C s : 3.251538 s : 3.251538 pz : 0.993944 p : 2.762160 px : 0.837945 py : 0.930271 dz2 : 0.007987 d : 0.067677 dxz : 0.021433 dyz : 0.009679 dx2y2 : 0.014497 dxy : 0.014081 f0 : 0.001277 f : 0.008740 f+1 : 0.000930 f-1 : 0.001007 f+2 : 0.001105 f-2 : 0.000691 f+3 : 0.001623 f-3 : 0.002106 g0 : 0.000027 g : 0.000573 g+1 : 0.000053 g-1 : 0.000023 g+2 : 0.000042 g-2 : 0.000032 g+3 : 0.000100 g-3 : 0.000012 g+4 : 0.000134 g-4 : 0.000150 13 H s : 0.627366 s : 0.627366 pz : 0.033122 p : 0.076683 px : 0.019947 py : 0.023615 dz2 : 0.000429 d : 0.009106 dxz : 0.003992 dyz : 0.000226 dx2y2 : 0.001113 dxy : 0.003345 f0 : 0.000028 f : 0.000327 f+1 : 0.000074 f-1 : 0.000004 f+2 : 0.000045 f-2 : 0.000002 f+3 : 0.000114 f-3 : 0.000062 14 H s : 0.854261 s : 0.854261 pz : 0.017947 p : 0.051088 px : 0.014928 py : 0.018212 dz2 : 0.000715 d : 0.005622 dxz : 0.000256 dyz : 0.001347 dx2y2 : 0.001433 dxy : 0.001871 f0 : 0.000009 f : 0.000086 f+1 : 0.000002 f-1 : 0.000018 f+2 : 0.000008 f-2 : 0.000006 f+3 : 0.000035 f-3 : 0.000008 15 H s : 0.841934 s : 0.841934 pz : 0.014636 p : 0.049442 px : 0.017738 py : 0.017068 dz2 : 0.000686 d : 0.005791 dxz : 0.000410 dyz : 0.001130 dx2y2 : 0.001661 dxy : 0.001904 f0 : 0.000008 f : 0.000085 f+1 : 0.000004 f-1 : 0.000016 f+2 : 0.000005 f-2 : 0.000008 f+3 : 0.000047 f-3 : -0.000003 16 H s : 0.834842 s : 0.834842 pz : 0.017659 p : 0.046953 px : 0.013685 py : 0.015609 dz2 : 0.000663 d : 0.005099 dxz : 0.000441 dyz : 0.000978 dx2y2 : 0.001560 dxy : 0.001457 f0 : 0.000008 f : 0.000083 f+1 : 0.000006 f-1 : 0.000015 f+2 : 0.000002 f-2 : 0.000010 f+3 : 0.000048 f-3 : -0.000005 17 H s : 0.816234 s : 0.816234 pz : 0.016359 p : 0.045349 px : 0.011299 py : 0.017691 dz2 : 0.000664 d : 0.005040 dxz : 0.000390 dyz : 0.001002 dx2y2 : 0.001542 dxy : 0.001442 f0 : 0.000005 f : 0.000083 f+1 : 0.000006 f-1 : 0.000020 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000051 f-3 : -0.000006 18 H s : 0.607936 s : 0.607936 pz : 0.036127 p : 0.090815 px : 0.019611 py : 0.035077 dz2 : 0.001007 d : 0.010220 dxz : 0.000833 dyz : 0.003351 dx2y2 : 0.002897 dxy : 0.002132 f0 : 0.000037 f : 0.000328 f+1 : 0.000011 f-1 : 0.000061 f+2 : 0.000036 f-2 : 0.000032 f+3 : 0.000089 f-3 : 0.000061 19 H s : 0.635366 s : 0.635366 pz : 0.038447 p : 0.087278 px : 0.027855 py : 0.020976 dz2 : 0.000843 d : 0.010571 dxz : 0.001421 dyz : 0.003354 dx2y2 : 0.002608 dxy : 0.002344 f0 : 0.000037 f : 0.000344 f+1 : 0.000021 f-1 : 0.000058 f+2 : 0.000016 f-2 : 0.000048 f+3 : 0.000114 f-3 : 0.000050 20 H s : 0.874928 s : 0.874928 pz : 0.018188 p : 0.051682 px : 0.015296 py : 0.018197 dz2 : 0.000721 d : 0.005391 dxz : 0.000404 dyz : 0.001054 dx2y2 : 0.001642 dxy : 0.001569 f0 : 0.000006 f : 0.000086 f+1 : 0.000006 f-1 : 0.000020 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000050 f-3 : -0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.576519 1 C : -0.620063 2 O : 0.239114 3 C : 0.083303 4 C : 0.105250 5 C : -0.106479 6 C : 0.099635 7 C : 0.103602 8 C : -0.237649 9 O : 0.603830 10 C : -0.229456 11 O : 0.591149 12 C : 0.111906 13 H : -0.322817 14 H : -0.076560 15 H : -0.061094 16 H : -0.065492 17 H : -0.065482 18 H : -0.339913 19 H : -0.317463 20 H : -0.071838 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.024893 s : 3.024893 pz : 1.477301 p : 4.198111 px : 1.305089 py : 1.415720 dz2 : 0.024139 d : 0.179472 dxz : 0.008013 dyz : 0.030725 dx2y2 : 0.069045 dxy : 0.047550 f0 : 0.001343 f : 0.019711 f+1 : 0.001655 f-1 : 0.001725 f+2 : 0.002152 f-2 : 0.001156 f+3 : 0.005711 f-3 : 0.005970 g0 : 0.000110 g : 0.001294 g+1 : 0.000102 g-1 : 0.000102 g+2 : 0.000216 g-2 : 0.000095 g+3 : 0.000133 g-3 : 0.000105 g+4 : 0.000359 g-4 : 0.000072 1 C s : 2.569043 s : 2.569043 pz : 0.710093 p : 2.615731 px : 0.982203 py : 0.923435 dz2 : 0.109720 d : 1.220199 dxz : 0.139664 dyz : 0.213844 dx2y2 : 0.423281 dxy : 0.333689 f0 : 0.010643 f : 0.199887 f+1 : 0.010585 f-1 : 0.016482 f+2 : 0.018479 f-2 : 0.030155 f+3 : 0.041058 f-3 : 0.072486 g0 : 0.001203 g : 0.015203 g+1 : 0.001050 g-1 : 0.002094 g+2 : 0.001506 g-2 : 0.001610 g+3 : 0.001264 g-3 : 0.000785 g+4 : 0.002597 g-4 : 0.003094 2 O s : 3.248526 s : 3.248526 pz : 1.304842 p : 4.345812 px : 1.534002 py : 1.506968 dz2 : 0.016884 d : 0.145995 dxz : 0.012838 dyz : 0.022031 dx2y2 : 0.046421 dxy : 0.047821 f0 : 0.001510 f : 0.018716 f+1 : 0.001248 f-1 : 0.001845 f+2 : 0.000654 f-2 : 0.002617 f+3 : 0.004784 f-3 : 0.006057 g0 : 0.000105 g : 0.001837 g+1 : 0.000089 g-1 : 0.000151 g+2 : 0.000072 g-2 : 0.000203 g+3 : 0.000195 g-3 : 0.000080 g+4 : 0.000429 g-4 : 0.000512 3 C s : 2.560917 s : 2.560917 pz : 0.824226 p : 2.798582 px : 0.974865 py : 0.999492 dz2 : 0.045489 d : 0.502651 dxz : 0.066022 dyz : 0.042084 dx2y2 : 0.197944 dxy : 0.151112 f0 : 0.003692 f : 0.051624 f+1 : 0.004903 f-1 : 0.003426 f+2 : 0.004881 f-2 : 0.005152 f+3 : 0.012121 f-3 : 0.017448 g0 : 0.000175 g : 0.002923 g+1 : 0.000289 g-1 : 0.000286 g+2 : 0.000352 g-2 : 0.000306 g+3 : 0.000254 g-3 : 0.000113 g+4 : 0.000452 g-4 : 0.000697 4 C s : 2.552846 s : 2.552846 pz : 0.739758 p : 2.724412 px : 0.988789 py : 0.995866 dz2 : 0.044312 d : 0.559372 dxz : 0.105850 dyz : 0.047651 dx2y2 : 0.183522 dxy : 0.178036 f0 : 0.003381 f : 0.055131 f+1 : 0.005013 f-1 : 0.003355 f+2 : 0.006238 f-2 : 0.006313 f+3 : 0.012010 f-3 : 0.018822 g0 : 0.000169 g : 0.002989 g+1 : 0.000433 g-1 : 0.000293 g+2 : 0.000321 g-2 : 0.000349 g+3 : 0.000232 g-3 : 0.000092 g+4 : 0.000389 g-4 : 0.000712 5 C s : 2.543752 s : 2.543752 pz : 0.816013 p : 2.779269 px : 0.974669 py : 0.988587 dz2 : 0.064003 d : 0.707544 dxz : 0.095763 dyz : 0.108381 dx2y2 : 0.224682 dxy : 0.214715 f0 : 0.004670 f : 0.072508 f+1 : 0.005558 f-1 : 0.004818 f+2 : 0.007464 f-2 : 0.009970 f+3 : 0.012132 f-3 : 0.027896 g0 : 0.000247 g : 0.003407 g+1 : 0.000357 g-1 : 0.000326 g+2 : 0.000324 g-2 : 0.000391 g+3 : 0.000317 g-3 : 0.000143 g+4 : 0.000666 g-4 : 0.000636 6 C s : 2.546754 s : 2.546754 pz : 0.782113 p : 2.743486 px : 0.994375 py : 0.966998 dz2 : 0.045079 d : 0.550573 dxz : 0.096049 dyz : 0.050766 dx2y2 : 0.158995 dxy : 0.199685 f0 : 0.003480 f : 0.056632 f+1 : 0.004720 f-1 : 0.003967 f+2 : 0.008831 f-2 : 0.004768 f+3 : 0.011326 f-3 : 0.019539 g0 : 0.000160 g : 0.002919 g+1 : 0.000437 g-1 : 0.000250 g+2 : 0.000344 g-2 : 0.000356 g+3 : 0.000253 g-3 : 0.000059 g+4 : 0.000492 g-4 : 0.000568 7 C s : 2.549088 s : 2.549088 pz : 0.808415 p : 2.768574 px : 0.996372 py : 0.963787 dz2 : 0.047257 d : 0.519847 dxz : 0.088729 dyz : 0.044313 dx2y2 : 0.148842 dxy : 0.190705 f0 : 0.003406 f : 0.055902 f+1 : 0.004804 f-1 : 0.004435 f+2 : 0.008017 f-2 : 0.005556 f+3 : 0.011823 f-3 : 0.017861 g0 : 0.000203 g : 0.002986 g+1 : 0.000410 g-1 : 0.000221 g+2 : 0.000314 g-2 : 0.000405 g+3 : 0.000251 g-3 : 0.000093 g+4 : 0.000428 g-4 : 0.000660 8 C s : 2.540810 s : 2.540810 pz : 0.802954 p : 2.661716 px : 0.851238 py : 1.007524 dz2 : 0.082903 d : 0.900265 dxz : 0.183965 dyz : 0.097525 dx2y2 : 0.265294 dxy : 0.270578 f0 : 0.008534 f : 0.126698 f+1 : 0.012357 f-1 : 0.005897 f+2 : 0.023351 f-2 : 0.009462 f+3 : 0.022961 f-3 : 0.044135 g0 : 0.000496 g : 0.008161 g+1 : 0.001554 g-1 : 0.000311 g+2 : 0.001008 g-2 : 0.000669 g+3 : 0.000776 g-3 : 0.000173 g+4 : 0.001595 g-4 : 0.001578 9 O s : 3.009785 s : 3.009785 pz : 1.482072 p : 4.172587 px : 1.291132 py : 1.399383 dz2 : 0.018775 d : 0.191326 dxz : 0.045422 dyz : 0.004727 dx2y2 : 0.059653 dxy : 0.062749 f0 : 0.002222 f : 0.021049 f+1 : 0.001709 f-1 : 0.001054 f+2 : 0.003541 f-2 : 0.000400 f+3 : 0.004658 f-3 : 0.007466 g0 : 0.000074 g : 0.001423 g+1 : 0.000227 g-1 : 0.000091 g+2 : 0.000182 g-2 : 0.000111 g+3 : 0.000230 g-3 : 0.000047 g+4 : 0.000050 g-4 : 0.000411 10 C s : 2.539687 s : 2.539687 pz : 0.822089 p : 2.673066 px : 0.983072 py : 0.867905 dz2 : 0.083889 d : 0.883907 dxz : 0.147815 dyz : 0.131410 dx2y2 : 0.235934 dxy : 0.284859 f0 : 0.007857 f : 0.125044 f+1 : 0.009496 f-1 : 0.009934 f+2 : 0.011441 f-2 : 0.021540 f+3 : 0.021774 f-3 : 0.043002 g0 : 0.000648 g : 0.007753 g+1 : 0.000867 g-1 : 0.000765 g+2 : 0.000482 g-2 : 0.001134 g+3 : 0.000708 g-3 : 0.000389 g+4 : 0.001486 g-4 : 0.001274 11 O s : 3.000698 s : 3.000698 pz : 1.509079 p : 4.186101 px : 1.436502 py : 1.240520 dz2 : 0.022788 d : 0.200751 dxz : 0.021839 dyz : 0.031111 dx2y2 : 0.056646 dxy : 0.068368 f0 : 0.001907 f : 0.019909 f+1 : 0.001100 f-1 : 0.002381 f+2 : 0.000686 f-2 : 0.002902 f+3 : 0.005150 f-3 : 0.005782 g0 : 0.000108 g : 0.001392 g+1 : 0.000103 g-1 : 0.000152 g+2 : 0.000072 g-2 : 0.000268 g+3 : 0.000213 g-3 : 0.000075 g+4 : 0.000109 g-4 : 0.000292 12 C s : 2.541174 s : 2.541174 pz : 0.815415 p : 2.763672 px : 0.982039 py : 0.966217 dz2 : 0.049195 d : 0.523454 dxz : 0.095158 dyz : 0.044047 dx2y2 : 0.168798 dxy : 0.166256 f0 : 0.003470 f : 0.056792 f+1 : 0.005098 f-1 : 0.004380 f+2 : 0.008730 f-2 : 0.005440 f+3 : 0.011926 f-3 : 0.017748 g0 : 0.000197 g : 0.003001 g+1 : 0.000454 g-1 : 0.000212 g+2 : 0.000356 g-2 : 0.000353 g+3 : 0.000252 g-3 : 0.000103 g+4 : 0.000416 g-4 : 0.000658 13 H s : 0.652683 s : 0.652683 pz : 0.123639 p : 0.469987 px : 0.232154 py : 0.114194 dz2 : 0.016600 d : 0.189580 dxz : 0.062172 dyz : 0.001218 dx2y2 : 0.047762 dxy : 0.061827 f0 : 0.001402 f : 0.010568 f+1 : 0.001282 f-1 : 0.000215 f+2 : 0.002280 f-2 : 0.000101 f+3 : 0.002161 f-3 : 0.003127 14 H s : 0.768274 s : 0.768274 pz : 0.067851 p : 0.241392 px : 0.063722 py : 0.109819 dz2 : 0.006955 d : 0.065165 dxz : 0.003014 dyz : 0.017667 dx2y2 : 0.018346 dxy : 0.019182 f0 : 0.000166 f : 0.001728 f+1 : 0.000053 f-1 : 0.000260 f+2 : 0.000238 f-2 : 0.000173 f+3 : 0.000370 f-3 : 0.000468 15 H s : 0.753822 s : 0.753822 pz : 0.058558 p : 0.240874 px : 0.074003 py : 0.108313 dz2 : 0.006733 d : 0.064707 dxz : 0.004034 dyz : 0.014754 dx2y2 : 0.020528 dxy : 0.018659 f0 : 0.000149 f : 0.001691 f+1 : 0.000068 f-1 : 0.000221 f+2 : 0.000177 f-2 : 0.000203 f+3 : 0.000349 f-3 : 0.000525 16 H s : 0.767107 s : 0.767107 pz : 0.067279 p : 0.233188 px : 0.069568 py : 0.096341 dz2 : 0.006561 d : 0.063490 dxz : 0.006097 dyz : 0.013508 dx2y2 : 0.020360 dxy : 0.016964 f0 : 0.000161 f : 0.001708 f+1 : 0.000094 f-1 : 0.000198 f+2 : 0.000114 f-2 : 0.000281 f+3 : 0.000342 f-3 : 0.000517 17 H s : 0.769969 s : 0.769969 pz : 0.065905 p : 0.229948 px : 0.064661 py : 0.099383 dz2 : 0.006181 d : 0.063847 dxz : 0.005341 dyz : 0.014830 dx2y2 : 0.019939 dxy : 0.017556 f0 : 0.000182 f : 0.001718 f+1 : 0.000081 f-1 : 0.000195 f+2 : 0.000123 f-2 : 0.000266 f+3 : 0.000344 f-3 : 0.000527 18 H s : 0.634010 s : 0.634010 pz : 0.137755 p : 0.505674 px : 0.108681 py : 0.259238 dz2 : 0.021133 d : 0.189760 dxz : 0.008698 dyz : 0.055216 dx2y2 : 0.057133 dxy : 0.047580 f0 : 0.001127 f : 0.010469 f+1 : 0.000299 f-1 : 0.001738 f+2 : 0.001583 f-2 : 0.001019 f+3 : 0.001986 f-3 : 0.002717 19 H s : 0.644090 s : 0.644090 pz : 0.133712 p : 0.474192 px : 0.167848 py : 0.172631 dz2 : 0.018607 d : 0.188395 dxz : 0.020436 dyz : 0.045001 dx2y2 : 0.049609 dxy : 0.054742 f0 : 0.001330 f : 0.010787 f+1 : 0.000593 f-1 : 0.001207 f+2 : 0.000559 f-2 : 0.002074 f+3 : 0.002074 f-3 : 0.002950 20 H s : 0.763171 s : 0.763171 pz : 0.068507 p : 0.242334 px : 0.072080 py : 0.101747 dz2 : 0.006363 d : 0.064614 dxz : 0.005035 dyz : 0.015620 dx2y2 : 0.019951 dxy : 0.017646 f0 : 0.000184 f : 0.001720 f+1 : 0.000077 f-1 : 0.000202 f+2 : 0.000141 f-2 : 0.000256 f+3 : 0.000332 f-3 : 0.000528 ***************************** * 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 8.3695 8.0000 -0.3695 2.1103 2.1103 -0.0000 1 C 5.5033 6.0000 0.4967 4.1232 4.1232 0.0000 2 O 8.4423 8.0000 -0.4423 2.0866 2.0866 0.0000 3 C 6.2935 6.0000 -0.2935 3.8654 3.8654 -0.0000 4 C 5.9768 6.0000 0.0232 3.7099 3.7099 0.0000 5 C 5.9993 6.0000 0.0007 3.6188 3.6188 0.0000 6 C 6.1241 6.0000 -0.1241 3.9118 3.9118 -0.0000 7 C 6.2418 6.0000 -0.2418 3.9134 3.9134 0.0000 8 C 5.7935 6.0000 0.2065 3.8711 3.8711 0.0000 9 O 8.3320 8.0000 -0.3320 2.1577 2.1577 0.0000 10 C 5.8224 6.0000 0.1776 3.7831 3.7831 0.0000 11 O 8.3604 8.0000 -0.3604 2.1471 2.1471 -0.0000 12 C 6.0907 6.0000 -0.0907 3.7502 3.7502 0.0000 13 H 0.7135 1.0000 0.2865 0.9927 0.9927 -0.0000 14 H 0.9111 1.0000 0.0889 1.0523 1.0523 -0.0000 15 H 0.8973 1.0000 0.1027 1.0269 1.0269 0.0000 16 H 0.8870 1.0000 0.1130 1.0259 1.0259 -0.0000 17 H 0.8667 1.0000 0.1333 1.0260 1.0260 0.0000 18 H 0.7093 1.0000 0.2907 0.9987 0.9987 0.0000 19 H 0.7336 1.0000 0.2664 1.0050 1.0050 0.0000 20 H 0.9321 1.0000 0.0679 1.0464 1.0464 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1178 B( 0-O , 13-H ) : 0.9091 B( 1-C , 2-O ) : 1.8912 B( 1-C , 3-C ) : 1.0814 B( 3-C , 4-C ) : 1.5854 B( 3-C , 14-H ) : 1.0416 B( 4-C , 5-C ) : 0.9963 B( 4-C , 15-H ) : 1.0310 B( 5-C , 6-C ) : 1.2923 B( 5-C , 12-C ) : 1.2238 B( 6-C , 7-C ) : 1.4098 B( 6-C , 16-H ) : 1.0261 B( 7-C , 8-C ) : 1.3251 B( 7-C , 17-H ) : 1.0210 B( 8-C , 9-O ) : 1.1195 B( 8-C , 10-C ) : 1.3077 B( 9-O , 18-H ) : 0.9280 B( 10-C , 11-O ) : 1.0475 B( 10-C , 12-C ) : 1.3984 B( 11-O , 19-H ) : 0.9567 B( 12-C , 20-H ) : 1.0339 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 49 sec Total time .... 109.471 sec Sum of individual times .... 105.017 sec ( 95.9%) SCF preparation .... 0.699 sec ( 0.6%) Fock matrix formation .... 95.323 sec ( 87.1%) Startup .... 0.249 sec ( 0.3% of F) Split-RI-J .... 65.890 sec ( 69.1% of F) XC integration .... 32.387 sec ( 34.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.406 sec ( 7.4% of XC) Density eval. .... 10.711 sec ( 33.1% of XC) XC-Functional eval. .... 0.212 sec ( 0.7% of XC) XC-Potential eval. .... 14.805 sec ( 45.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.993 sec ( 0.9%) Total Energy calculation .... 0.368 sec ( 0.3%) Population analysis .... 0.299 sec ( 0.3%) Orbital Transformation .... 0.755 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.563 sec ( 3.3%) SOSCF solution .... 3.018 sec ( 2.8%) Finished LeanSCF after 109.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 139.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 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 ... YES 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 21 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson 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 ( 0.1 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.4 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 32.2 sec) DFT XC-terms ... done ( 38.3 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 47 NV=1153 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.4 sec) Recalculating density on grid ... done ( 0.9 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 7.4 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 80.4 sec) Property integrals calculated in 80.6 sec Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -649.070007176833 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES 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 ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1200 Dimension of the CPSCF-problem ... 54191 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.8192e-01 ( 2.1 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.3219e-03 ( 2.1 sec 0/ 3 done) ITERATION 2: ||err||_max = 4.1263e-05 ( 2.3 sec 3/ 3 done) CP-SCF equations solved in 6.5 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 178.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 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 ... YES ( 21 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 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 : -649.0700071768329735 Eh Basis : AO X Y Z Electronic contribution: -0.203980297 -1.119906632 0.232105069 Nuclear contribution : 1.305394141 1.088366668 -0.170664276 ----------------------------------------- Total Dipole Moment : 1.101413845 -0.031539964 0.061440793 ----------------------------------------- Magnitude (a.u.) : 1.103577001 Magnitude (Debye) : 2.805069815 -------------------- 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.] : -1.097178 -0.118664 -0.001424 x,y,z [Debye]: -2.788804 -0.301620 -0.003619 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 404.360 -10.288 6.596 -6.151 393.758 -8.957 3.765 -9.888 352.861 Paramagnetic contribution to the shielding tensor (ppm): -379.342 -44.168 -0.240 -145.508 -202.699 -10.133 23.457 -4.578 -211.535 Total shielding tensor (ppm): 25.019 -54.456 6.357 -151.659 191.059 -19.090 27.222 -14.466 141.326 Diagonalized sT*s matrix: sDSO 392.510 350.598 407.870 iso= 383.660 sPSO -405.244 -213.725 -174.607 iso= -264.525 --------------- --------------- --------------- Total -12.734 136.873 233.264 iso= 119.134 Orientation: X 0.7925520 -0.0484546 0.6078762 Y 0.6030357 0.2103880 -0.7694705 Z -0.0906055 0.9764164 0.1959633 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.861 4.044 1.611 5.279 257.398 -7.456 0.864 -8.153 220.524 Paramagnetic contribution to the shielding tensor (ppm): -280.768 41.740 -15.984 71.387 -274.261 29.722 -21.891 28.909 -157.546 Total shielding tensor (ppm): -21.908 45.783 -14.372 76.666 -16.863 22.266 -21.027 20.756 62.978 Diagonalized sT*s matrix: sDSO 262.488 218.828 255.466 iso= 245.594 sPSO -232.829 -150.320 -329.427 iso= -237.525 --------------- --------------- --------------- Total 29.659 68.509 -73.961 iso= 8.069 Orientation: X 0.4574340 -0.0482694 -0.8879325 Y 0.8734043 0.2120120 0.4384243 Z -0.1670899 0.9760743 -0.1391402 -------------- Nucleus 2O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 407.765 12.239 1.241 8.555 406.697 -8.659 0.284 -8.644 365.876 Paramagnetic contribution to the shielding tensor (ppm): -635.432 -42.734 -17.400 -54.350 -687.007 117.995 -13.176 118.747 -155.628 Total shielding tensor (ppm): -227.667 -30.495 -16.159 -45.794 -280.310 109.336 -12.892 110.103 210.248 Diagonalized sT*s matrix: sDSO 401.051 363.941 415.346 iso= 393.446 sPSO -616.528 -129.204 -732.335 iso= -492.689 --------------- --------------- --------------- Total -215.477 234.737 -316.989 iso= -99.243 Orientation: X 0.9257507 -0.0492948 -0.3749075 Y -0.3571127 0.2119988 -0.9096851 Z 0.1243227 0.9760259 0.1786543 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.956 7.468 -0.353 2.796 256.503 -1.314 0.636 -1.617 247.448 Paramagnetic contribution to the shielding tensor (ppm): -255.404 41.611 -16.174 34.595 -211.555 22.539 -14.481 23.540 -118.236 Total shielding tensor (ppm): 16.552 49.079 -16.527 37.391 44.948 21.225 -13.845 21.922 129.212 Diagonalized sT*s matrix: sDSO 263.308 265.412 247.187 iso= 258.636 sPSO -281.246 -191.400 -112.550 iso= -195.065 --------------- --------------- --------------- Total -17.937 74.012 134.637 iso= 63.571 Orientation: X -0.8497125 0.5250896 -0.0476407 Y 0.5051308 0.8366361 0.2118557 Z -0.1511011 -0.1559516 0.9761391 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.861 8.647 0.644 5.526 253.590 -4.808 0.522 -3.542 236.195 Paramagnetic contribution to the shielding tensor (ppm): -300.818 47.655 -21.121 32.805 -257.472 36.301 -17.138 35.865 -110.819 Total shielding tensor (ppm): -31.957 56.301 -20.478 38.330 -3.882 31.494 -16.616 32.323 125.377 Diagonalized sT*s matrix: sDSO 269.800 253.720 235.127 iso= 252.882 sPSO -244.339 -322.828 -101.941 iso= -223.036 --------------- --------------- --------------- Total 25.461 -69.109 133.186 iso= 29.846 Orientation: X 0.7707218 -0.6352623 -0.0492913 Y 0.6298321 0.7478527 0.2098283 Z -0.0964334 -0.1927645 0.9764950 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.347 -1.999 1.646 2.187 255.390 -3.392 0.918 -3.503 240.407 Paramagnetic contribution to the shielding tensor (ppm): -295.179 3.017 -11.674 -2.548 -238.249 34.578 -10.675 34.722 -85.358 Total shielding tensor (ppm): -28.831 1.018 -10.028 -0.360 17.142 31.186 -9.757 31.219 155.050 Diagonalized sT*s matrix: sDSO 256.207 266.346 239.592 iso= 254.048 sPSO -245.707 -295.749 -77.329 iso= -206.262 --------------- --------------- --------------- Total 10.501 -29.404 162.263 iso= 47.787 Orientation: X 0.0969953 0.9940142 -0.0502765 Y 0.9741063 -0.0844448 0.2097284 Z -0.2042274 0.0693173 0.9764662 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.311 5.185 0.381 2.379 258.217 -3.204 0.723 -2.665 245.648 Paramagnetic contribution to the shielding tensor (ppm): -249.516 29.329 -14.533 33.094 -276.369 40.830 -15.054 40.257 -106.064 Total shielding tensor (ppm): 18.795 34.514 -14.151 35.473 -18.152 37.626 -14.331 37.592 139.584 Diagonalized sT*s matrix: sDSO 268.845 258.408 244.922 iso= 257.392 sPSO -229.695 -305.737 -96.517 iso= -210.650 --------------- --------------- --------------- Total 39.150 -47.329 148.404 iso= 46.742 Orientation: X 0.8394104 -0.5411411 -0.0505617 Y 0.5386648 0.8159585 0.2098856 Z -0.0723215 -0.2034160 0.9764177 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.665 -4.680 2.070 -6.118 262.235 -5.988 2.977 -5.252 239.863 Paramagnetic contribution to the shielding tensor (ppm): -239.407 -28.286 -1.554 -20.162 -257.826 37.398 -3.867 36.276 -89.791 Total shielding tensor (ppm): 30.258 -32.966 0.516 -26.279 4.409 31.410 -0.891 31.024 150.072 Diagonalized sT*s matrix: sDSO 260.209 273.068 238.486 iso= 257.254 sPSO -278.351 -226.977 -81.696 iso= -195.675 --------------- --------------- --------------- Total -18.143 46.091 156.791 iso= 61.580 Orientation: X 0.6072931 -0.7928706 -0.0505104 Y 0.7826290 0.5860864 0.2097489 Z -0.1367003 -0.1669100 0.9764497 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.718 -0.306 1.365 -2.052 257.863 -2.825 1.379 -2.888 244.940 Paramagnetic contribution to the shielding tensor (ppm): -299.142 -12.898 -6.172 -2.140 -254.507 25.544 -8.030 25.121 -140.040 Total shielding tensor (ppm): -36.424 -13.204 -4.807 -4.192 3.356 22.720 -6.651 22.234 104.901 Diagonalized sT*s matrix: sDSO 259.722 261.525 244.274 iso= 255.174 sPSO -260.202 -299.242 -134.245 iso= -231.229 --------------- --------------- --------------- Total -0.479 -37.717 110.029 iso= 23.944 Orientation: X -0.3085811 0.9498809 -0.0500405 Y 0.9265924 0.3120707 0.2098532 Z -0.2149517 -0.0183896 0.9764515 -------------- Nucleus 9O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 407.106 -2.556 1.376 -13.676 392.852 -3.369 4.825 -4.578 372.757 Paramagnetic contribution to the shielding tensor (ppm): -224.555 23.156 -11.436 20.472 -253.462 36.280 -11.960 38.269 -89.337 Total shielding tensor (ppm): 182.551 20.600 -10.060 6.796 139.390 32.911 -7.135 33.691 283.420 Diagonalized sT*s matrix: sDSO 399.499 401.249 371.968 iso= 390.905 sPSO -271.655 -214.755 -80.943 iso= -189.118 --------------- --------------- --------------- Total 127.844 186.493 291.025 iso= 201.787 Orientation: X -0.2903367 0.9555681 -0.0509332 Y 0.9323248 0.2944630 0.2099095 Z -0.2155808 -0.0134581 0.9763933 -------------- Nucleus 10C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.127 -2.649 1.488 -4.140 259.619 -4.978 2.308 -4.835 239.239 Paramagnetic contribution to the shielding tensor (ppm): -252.869 27.609 -11.956 10.204 -282.258 33.631 -8.813 34.538 -136.499 Total shielding tensor (ppm): 11.257 24.959 -10.468 6.065 -22.639 28.653 -6.505 29.702 102.740 Diagonalized sT*s matrix: sDSO 264.595 260.316 238.074 iso= 254.328 sPSO -255.696 -287.306 -128.624 iso= -223.875 --------------- --------------- --------------- Total 8.899 -26.991 109.450 iso= 30.453 Orientation: X 0.9969821 0.0579403 -0.0516687 Y -0.0458640 0.9765919 0.2101542 Z 0.0626357 -0.2071503 0.9763020 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 387.832 5.523 -0.661 -5.911 411.910 -1.022 0.644 -2.022 401.535 Paramagnetic contribution to the shielding tensor (ppm): -196.770 -29.767 3.133 -22.793 -184.380 2.859 2.929 4.124 -158.860 Total shielding tensor (ppm): 191.062 -24.244 2.471 -28.704 227.530 1.837 3.573 2.102 242.675 Diagonalized sT*s matrix: sDSO 393.101 406.829 401.347 iso= 400.426 sPSO -216.145 -165.465 -158.400 iso= -180.003 --------------- --------------- --------------- Total 176.955 241.364 242.947 iso= 220.422 Orientation: X -0.8812048 0.4695942 0.0543999 Y -0.4694206 -0.8556121 -0.2181104 Z 0.0558781 0.2177364 -0.9744067 -------------- Nucleus 12C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.142 -4.562 1.854 -3.167 256.653 -1.825 1.937 -2.422 246.703 Paramagnetic contribution to the shielding tensor (ppm): -216.140 -16.988 -2.434 -21.132 -250.622 32.330 -1.951 33.104 -99.409 Total shielding tensor (ppm): 53.003 -21.550 -0.579 -24.299 6.031 30.505 -0.014 30.682 147.294 Diagonalized sT*s matrix: sDSO 255.798 270.477 246.224 iso= 257.499 sPSO -264.229 -209.603 -92.338 iso= -188.723 --------------- --------------- --------------- Total -8.432 60.874 153.886 iso= 68.776 Orientation: X 0.3176247 0.9468650 -0.0506077 Y 0.9302722 -0.3008358 0.2099796 Z -0.1835978 0.1137737 0.9763951 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.430 -1.317 3.193 -2.120 23.463 -4.280 2.321 -4.000 6.528 Paramagnetic contribution to the shielding tensor (ppm): -13.097 0.559 -2.612 -2.166 -1.203 4.187 -0.987 4.084 16.301 Total shielding tensor (ppm): 31.333 -0.758 0.581 -4.286 22.260 -0.093 1.334 0.083 22.830 Diagonalized sT*s matrix: sDSO 24.468 5.441 44.513 iso= 24.807 sPSO -2.897 17.342 -12.444 iso= 0.667 --------------- --------------- --------------- Total 21.571 22.783 32.068 iso= 25.474 Orientation: X 0.2303481 -0.0464081 0.9720011 Y 0.9527710 0.2139004 -0.2155782 Z -0.1979068 0.9757525 0.0934879 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.264 -2.577 0.541 -3.115 38.308 0.198 0.521 -0.350 37.249 Paramagnetic contribution to the shielding tensor (ppm): -5.417 5.799 -0.873 4.915 -13.630 -0.758 -0.552 -0.139 -15.472 Total shielding tensor (ppm): 28.847 3.222 -0.332 1.800 24.678 -0.559 -0.032 -0.489 21.778 Diagonalized sT*s matrix: sDSO 37.266 39.790 32.765 iso= 36.607 sPSO -15.593 -16.204 -2.722 iso= -11.506 --------------- --------------- --------------- Total 21.673 23.587 30.043 iso= 25.101 Orientation: X -0.0493578 -0.4390838 -0.8970893 Y 0.2114503 0.8732310 -0.4390403 Z 0.9761417 -0.2113599 0.0497437 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.042 -2.336 1.564 -2.571 36.563 -2.206 0.837 -1.662 29.932 Paramagnetic contribution to the shielding tensor (ppm): -7.577 6.252 -2.059 5.066 -13.897 1.890 -1.026 1.420 -9.272 Total shielding tensor (ppm): 27.465 3.916 -0.494 2.495 22.666 -0.316 -0.190 -0.242 20.660 Diagonalized sT*s matrix: sDSO 29.378 38.831 33.329 iso= 33.846 sPSO -8.760 -17.747 -4.239 iso= -10.249 --------------- --------------- --------------- Total 20.618 21.084 29.090 iso= 23.597 Orientation: X -0.0502819 -0.4606063 -0.8861792 Y 0.2114840 0.8622702 -0.4601789 Z 0.9760872 -0.2105514 0.0540543 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.034 -5.068 1.477 -6.094 38.098 -2.785 1.460 -2.034 30.593 Paramagnetic contribution to the shielding tensor (ppm): -5.903 7.257 -1.629 7.608 -13.505 2.092 -1.464 1.382 -9.441 Total shielding tensor (ppm): 27.131 2.188 -0.153 1.514 24.592 -0.693 -0.005 -0.652 21.151 Diagonalized sT*s matrix: sDSO 29.916 42.316 29.492 iso= 33.908 sPSO -8.905 -18.580 -1.365 iso= -9.616 --------------- --------------- --------------- Total 21.011 23.737 28.127 iso= 24.292 Orientation: X -0.0508128 -0.4777431 -0.8770289 Y 0.2096750 0.8534884 -0.4770680 Z 0.9764499 -0.2081322 0.0568026 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.423 5.842 -1.048 6.613 38.281 -4.884 -0.685 -4.181 18.305 Paramagnetic contribution to the shielding tensor (ppm): -4.828 -7.559 1.701 -7.445 -13.193 3.984 1.151 3.234 3.029 Total shielding tensor (ppm): 26.595 -1.717 0.653 -0.832 25.088 -0.900 0.466 -0.948 21.334 Diagonalized sT*s matrix: sDSO 17.314 42.669 28.026 iso= 29.336 sPSO 3.792 -18.228 -0.557 iso= -4.997 --------------- --------------- --------------- Total 21.106 24.442 27.469 iso= 24.339 Orientation: X -0.0506132 0.5396479 -0.8403680 Y 0.2103176 0.8283363 0.5192547 Z 0.9763221 -0.1504631 -0.1554222 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.126 -5.776 1.382 -5.324 38.394 -5.590 2.174 -6.199 12.159 Paramagnetic contribution to the shielding tensor (ppm): -3.766 3.828 -0.330 4.447 -6.775 2.013 -1.381 2.564 3.808 Total shielding tensor (ppm): 27.360 -1.948 1.052 -0.877 31.618 -3.577 0.792 -3.635 15.968 Diagonalized sT*s matrix: sDSO 10.889 28.755 42.035 iso= 27.226 sPSO 4.258 -1.818 -9.172 iso= -2.244 --------------- --------------- --------------- Total 15.147 26.937 32.862 iso= 24.982 Orientation: X -0.0498320 -0.9622615 0.2675249 Y 0.2095238 -0.2719692 -0.9392191 Z 0.9765329 0.0092496 0.2151695 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.811 6.370 -1.266 5.591 42.442 -1.851 -1.164 -2.771 28.183 Paramagnetic contribution to the shielding tensor (ppm): -1.766 -3.720 1.123 -0.595 -8.591 -1.079 0.509 -0.267 -8.617 Total shielding tensor (ppm): 27.044 2.651 -0.143 4.996 33.851 -2.931 -0.655 -3.038 19.566 Diagonalized sT*s matrix: sDSO 27.857 26.568 45.010 iso= 33.145 sPSO -8.907 -1.125 -8.941 iso= -6.325 --------------- --------------- --------------- Total 18.950 25.443 36.069 iso= 26.821 Orientation: X -0.0504663 -0.9114040 -0.4084065 Y 0.2086581 0.3902815 -0.8967397 Z 0.9766857 -0.1304725 0.1704758 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.699 3.654 -1.202 3.545 38.360 1.581 -1.183 1.236 42.708 Paramagnetic contribution to the shielding tensor (ppm): -5.714 -4.991 1.955 -4.967 -15.106 -2.372 1.954 -2.021 -22.576 Total shielding tensor (ppm): 28.985 -1.337 0.753 -1.422 23.254 -0.792 0.771 -0.785 20.133 Diagonalized sT*s matrix: sDSO 43.115 39.575 33.077 iso= 38.589 sPSO -23.191 -16.518 -3.686 iso= -14.465 --------------- --------------- --------------- Total 19.924 23.056 29.391 iso= 24.124 Orientation: X -0.0501092 0.2449862 -0.9682308 Y 0.2104090 0.9502803 0.2295549 Z 0.9763284 -0.1922216 -0.0991651 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 119.134 171.194 1 C 8.069 -123.045 2 O -99.243 -326.619 3 C 63.571 106.600 4 C 29.846 155.010 5 C 47.787 171.715 6 C 46.742 152.494 7 C 61.580 142.817 8 C 23.944 129.127 9 O 201.787 133.856 10 C 30.453 118.496 11 O 220.422 33.787 12 C 68.776 127.664 13 H 25.474 9.891 14 H 25.101 7.413 15 H 23.597 8.239 16 H 24.292 5.753 17 H 24.339 4.695 18 H 24.982 11.821 19 H 26.821 13.873 20 H 24.124 7.901 NMR shielding tensor and spin rotation calculation done in 3.8 sec Maximum memory used throughout the entire PROP-calculation: 135.2 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_nmr.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. 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 3. 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 4. 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 ... 212.468 sec (= 3.541 min) Startup calculation ... 6.185 sec (= 0.103 min) 2.9 % SCF iterations ... 111.966 sec (= 1.866 min) 52.7 % Property integrals ... 81.473 sec (= 1.358 min) 38.3 % SCF Response ... 8.036 sec (= 0.134 min) 3.8 % Property calculations ... 4.808 sec (= 0.080 min) 2.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 33 seconds 170 msec