***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 11:47:03 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 30247 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline *********************************** *************************************** 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> *xyzfile 0 1 orca_opt.xyz | 4> | 5> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.535186 0.659188 -0.092161 C 1.702351 -0.744459 -0.132371 N 0.538881 -1.523625 -0.074608 C 0.310004 1.382420 0.002297 C -0.805496 0.475123 0.053670 C -0.691143 -0.913181 0.017710 N -2.163623 0.711708 0.147088 C -2.774799 -0.508716 0.161813 N -1.910225 -1.521290 0.084557 C 0.677758 -2.973118 -0.113197 O 2.812366 -1.257783 -0.213613 O 0.256379 2.611584 0.032775 H 2.492861 2.497893 -0.106119 C 2.772829 1.431047 -0.152357 H -3.864860 -0.616028 0.230499 H 1.184472 -3.287175 -1.046726 H -0.335396 -3.409331 -0.062027 H 1.290105 -3.325433 0.740050 H 3.319548 1.212213 -1.090320 H 3.435069 1.163613 0.693859 H -2.592517 1.637171 0.193533 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.901081 1.245685 -0.174159 1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145 2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989 3 C 6.0000 0 12.011 0.585823 2.612395 0.004341 4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422 5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467 6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956 7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782 8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790 9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911 10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670 11 O 8.0000 0 15.999 0.484486 4.935179 0.061936 12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536 13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913 14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580 15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025 16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214 17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492 18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406 19 H 1.0000 0 1.008 6.491340 2.198910 1.311203 20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414137858179 0.00000000 0.00000000 N 2 1 0 1.401463042904 116.90637910 0.00000000 C 1 2 3 1.425853348950 127.36723952 0.05691260 C 4 1 2 1.438807590103 110.40748989 359.92174247 C 3 2 1 1.376271605039 119.87640418 359.94949748 N 5 4 1 1.381741051383 131.03256526 179.93371313 C 7 5 4 1.364986325344 106.72276388 180.14109448 N 8 7 5 1.333702664198 112.82589719 0.00000000 C 3 2 1 1.456641990710 118.22892553 180.03487742 O 2 1 3 1.225657004127 121.64466667 180.01789559 O 4 1 2 1.230710643492 123.07051018 179.92952564 H 1 2 3 2.073203392920 145.64076276 179.59068668 C 13 1 2 1.103938594934 42.29755976 0.54018426 H 8 7 5 1.097481943205 122.19649745 180.01078899 H 10 3 2 1.107640406850 110.37044150 300.68703685 H 10 3 2 1.104255938623 107.72132999 180.22330436 H 10 3 2 1.107756810244 110.41270922 59.80404129 H 14 13 1 1.107503757956 110.58639595 120.37523970 H 14 13 1 1.107323024511 110.67475097 239.65857296 H 7 5 4 1.021072458560 124.82900275 0.17991023 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672333267568 0.00000000 0.00000000 N 2 1 0 2.648381337900 116.90637910 0.00000000 C 1 2 3 2.694472336650 127.36723952 0.05691260 C 4 1 2 2.718952304702 110.40748989 359.92174247 C 3 2 1 2.600776419416 119.87640418 359.94949748 N 5 4 1 2.611112175111 131.03256526 179.93371313 C 7 5 4 2.579450331448 106.72276388 180.14109448 N 8 7 5 2.520332779415 112.82589719 0.00000000 C 3 2 1 2.752654437611 118.22892553 180.03487742 O 2 1 3 2.316156071922 121.64466667 180.01789559 O 4 1 2 2.325706066302 123.07051018 179.92952564 H 1 2 3 3.917786632535 145.64076276 179.59068668 C 13 1 2 2.086141613090 42.29755976 0.54018426 H 8 7 5 2.073940309581 122.19649745 180.01078899 H 10 3 2 2.093137023811 110.37044150 300.68703685 H 10 3 2 2.086741305754 107.72132999 180.22330436 H 10 3 2 2.093356994348 110.41270922 59.80404129 H 14 13 1 2.092878794825 110.58639595 120.37523970 H 14 13 1 2.092537258111 110.67475097 239.65857296 H 7 5 4 1.929547309568 124.82900275 0.17991023 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 21 Number of basis functions ... 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 ... 5388 # of shells in Aux-J ... 1212 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5388 # of shells in Aux-JK ... 1212 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5388 # of shells in Aux-C ... 1212 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 ... 45210 Total number of primitive shell pairs ... 153302 Primitive shell pairs kept ... 81763 la=0 lb=0: 3934 shell pairs la=1 lb=0: 10198 shell pairs la=1 lb=1: 6579 shell pairs la=2 lb=0: 5204 shell pairs la=2 lb=1: 6624 shell pairs la=2 lb=2: 1726 shell pairs la=3 lb=0: 2520 shell pairs la=3 lb=1: 3149 shell pairs la=3 lb=2: 1618 shell pairs la=3 lb=3: 403 shell pairs la=4 lb=0: 990 shell pairs la=4 lb=1: 1243 shell pairs la=4 lb=2: 646 shell pairs la=4 lb=3: 306 shell pairs la=4 lb=4: 70 shell pairs Checking whether 4 symmetric matrices of dimension 1200 fit in memory :Max Core in MB = 4096.00 MB in use = 65.53 MB left = 4030.47 MB needed = 21.99 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.251e-06 Time for diagonalization ... 0.691 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.237 sec Total time needed ... 0.933 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 ... 108693 Total number of batches ... 1710 Average number of points per batch ... 63 Average number of grid points per atom ... 5176 Grids setup in 2.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 16.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 451.5 MB ------------------------------------------------------------------------------- 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 .... 5388 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 .... 811.7488165582 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 ( 5.8 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.4 sec) promolecular density results # of electrons = 93.996632677 EX = -80.674547408 EC = -3.193315730 EX+EC = -83.867863138 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.5 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 11.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 12.5 sec Maximum memory used throughout the entire GUESS-calculation: 267.1 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -641.1137473493615744 0.00e+00 4.32e-04 4.94e-02 3.01e-01 0.700 77.3 2 -641.2876362646657071 -1.74e-01 2.91e-04 3.79e-02 8.32e-02 0.700 73.2 ***Turning on AO-DIIS*** 3 -641.3353935935599566 -4.78e-02 1.85e-04 2.02e-02 3.40e-02 0.700 69.8 4 -641.3718838303584562 -3.65e-02 4.14e-04 4.49e-02 2.14e-02 0.000 67.0 5 -641.4560356392303220 -8.42e-02 6.48e-05 5.99e-03 8.07e-03 0.000 67.6 6 -641.4568599401402480 -8.24e-04 3.28e-05 3.25e-03 3.46e-03 0.000 65.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -641.4569366780845030 -7.67e-05 1.57e-05 1.55e-03 1.97e-03 61.9 *** Restarting incremental Fock matrix formation *** 8 -641.4569527139594811 -1.60e-05 1.19e-05 1.07e-03 1.46e-04 79.8 9 -641.4569525194945072 1.94e-07 3.40e-06 2.26e-04 2.20e-04 59.6 10 -641.4569545085137179 -1.99e-06 3.75e-06 2.99e-04 8.34e-05 57.8 11 -641.4569537798934107 7.29e-07 9.33e-07 8.49e-05 1.97e-04 57.2 12 -641.4569548924262108 -1.11e-06 1.81e-06 1.76e-04 4.99e-05 56.1 13 -641.4569549958875996 -1.03e-07 5.40e-07 4.75e-05 8.14e-05 54.8 14 -641.4569549351451769 6.07e-08 8.68e-07 6.80e-05 1.96e-05 53.0 15 -641.4569547484704799 1.87e-07 4.35e-07 3.05e-05 2.90e-05 52.6 16 -641.4569550002472624 -2.52e-07 4.25e-07 4.67e-05 6.42e-06 49.8 17 -641.4569551203921947 -1.20e-07 2.98e-07 4.96e-05 1.14e-05 48.8 18 -641.4569549005007048 2.20e-07 4.29e-07 5.02e-05 1.03e-06 47.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -641.45695490190292 Eh -17454.93113 eV Components: Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV Electronic Energy : -1453.20577146010328 Eh -39543.73941 eV One Electron Energy: -2482.69027373467497 Eh -67557.43690 eV Two Electron Energy: 1029.48450227457170 Eh 28013.69750 eV Virial components: Potential Energy : -1280.11874002085005 Eh -34833.80183 eV Kinetic Energy : 638.66178511894725 Eh 17378.87070 eV Virial Ratio : 2.00437660409325 DFT components: N(Alpha) : 47.000070835121 electrons N(Beta) : 47.000070835121 electrons N(Total) : 94.000141670242 electrons E(X) : -82.819278039075 Eh E(C) : -3.202613762951 Eh E(XC) : -86.021891802026 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1989e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0179e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2870e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9654e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0300e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4971e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.864405 -513.3266 1 2.0000 -18.861239 -513.2404 2 2.0000 -14.188713 -386.0945 3 2.0000 -14.169420 -385.5695 4 2.0000 -14.161315 -385.3490 5 2.0000 -14.117057 -384.1447 6 2.0000 -10.125110 -275.5182 7 2.0000 -10.105639 -274.9884 8 2.0000 -10.080385 -274.3012 9 2.0000 -10.074375 -274.1377 10 2.0000 -10.040107 -273.2052 11 2.0000 -10.036088 -273.0958 12 2.0000 -10.023872 -272.7634 13 2.0000 -1.004548 -27.3351 14 2.0000 -0.980517 -26.6812 15 2.0000 -0.971119 -26.4255 16 2.0000 -0.909665 -24.7533 17 2.0000 -0.875764 -23.8308 18 2.0000 -0.838649 -22.8208 19 2.0000 -0.736233 -20.0339 20 2.0000 -0.679847 -18.4996 21 2.0000 -0.661839 -18.0096 22 2.0000 -0.608699 -16.5635 23 2.0000 -0.606822 -16.5125 24 2.0000 -0.581298 -15.8179 25 2.0000 -0.550892 -14.9905 26 2.0000 -0.501718 -13.6524 27 2.0000 -0.473881 -12.8950 28 2.0000 -0.461344 -12.5538 29 2.0000 -0.442708 -12.0467 30 2.0000 -0.419633 -11.4188 31 2.0000 -0.419445 -11.4137 32 2.0000 -0.413601 -11.2546 33 2.0000 -0.412885 -11.2352 34 2.0000 -0.395414 -10.7598 35 2.0000 -0.383589 -10.4380 36 2.0000 -0.365994 -9.9592 37 2.0000 -0.356605 -9.7037 38 2.0000 -0.354210 -9.6386 39 2.0000 -0.352573 -9.5940 40 2.0000 -0.308792 -8.4027 41 2.0000 -0.277700 -7.5566 42 2.0000 -0.266074 -7.2402 43 2.0000 -0.254162 -6.9161 44 2.0000 -0.242801 -6.6069 45 2.0000 -0.228811 -6.2263 46 2.0000 -0.204905 -5.5757 47 0.0000 -0.072032 -1.9601 48 0.0000 -0.021763 -0.5922 49 0.0000 -0.020910 -0.5690 50 0.0000 -0.013797 -0.3754 51 0.0000 -0.002230 -0.0607 52 0.0000 0.012228 0.3327 53 0.0000 0.022113 0.6017 54 0.0000 0.029468 0.8019 55 0.0000 0.030292 0.8243 56 0.0000 0.040449 1.1007 57 0.0000 0.051095 1.3904 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.286449 1 C : 0.618412 2 N : -0.303217 3 C : 0.474952 4 C : -0.016805 5 C : 0.292001 6 N : -0.255624 7 C : 0.186107 8 N : -0.416649 9 C : -0.224449 10 O : -0.463869 11 O : -0.504836 12 H : 0.118393 13 C : -0.257689 14 H : 0.121578 15 H : 0.142428 16 H : 0.098030 17 H : 0.142443 18 H : 0.142908 19 H : 0.143375 20 H : 0.248960 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.564627 s : 3.564627 pz : 1.516100 p : 3.605669 px : 1.086097 py : 1.003472 dz2 : 0.008258 d : 0.108024 dxz : 0.022631 dyz : 0.015686 dx2y2 : 0.028240 dxy : 0.033209 f0 : 0.001281 f : 0.007544 f+1 : 0.000754 f-1 : 0.000789 f+2 : 0.000651 f-2 : 0.000708 f+3 : 0.001888 f-3 : 0.001473 g0 : 0.000024 g : 0.000584 g+1 : 0.000037 g-1 : 0.000036 g+2 : 0.000040 g-2 : 0.000036 g+3 : 0.000006 g-3 : 0.000086 g+4 : 0.000161 g-4 : 0.000158 1 C s : 3.059255 s : 3.059255 pz : 0.838012 p : 2.105925 px : 0.665960 py : 0.601953 dz2 : 0.011489 d : 0.199420 dxz : 0.057919 dyz : 0.036929 dx2y2 : 0.044773 dxy : 0.048310 f0 : 0.002224 f : 0.015501 f+1 : 0.000735 f-1 : 0.000554 f+2 : 0.002263 f-2 : 0.002419 f+3 : 0.005889 f-3 : 0.001417 g0 : 0.000043 g : 0.001487 g+1 : 0.000183 g-1 : 0.000114 g+2 : 0.000094 g-2 : 0.000094 g+3 : 0.000023 g-3 : 0.000199 g+4 : 0.000397 g-4 : 0.000339 2 N s : 3.567908 s : 3.567908 pz : 1.519598 p : 3.608218 px : 1.015760 py : 1.072860 dz2 : 0.007230 d : 0.118179 dxz : 0.020737 dyz : 0.021877 dx2y2 : 0.038552 dxy : 0.029783 f0 : 0.001337 f : 0.008267 f+1 : 0.000963 f-1 : 0.000837 f+2 : 0.000675 f-2 : 0.000718 f+3 : 0.002091 f-3 : 0.001644 g0 : 0.000028 g : 0.000644 g+1 : 0.000044 g-1 : 0.000042 g+2 : 0.000039 g-2 : 0.000051 g+3 : 0.000008 g-3 : 0.000091 g+4 : 0.000166 g-4 : 0.000176 3 C s : 3.121165 s : 3.121165 pz : 0.811156 p : 2.231946 px : 0.719755 py : 0.701035 dz2 : 0.010998 d : 0.156961 dxz : 0.025933 dyz : 0.050898 dx2y2 : 0.040749 dxy : 0.028383 f0 : 0.001951 f : 0.013622 f+1 : 0.000653 f-1 : 0.000846 f+2 : 0.002087 f-2 : 0.001602 f+3 : 0.004746 f-3 : 0.001737 g0 : 0.000038 g : 0.001354 g+1 : 0.000064 g-1 : 0.000184 g+2 : 0.000074 g-2 : 0.000086 g+3 : 0.000013 g-3 : 0.000193 g+4 : 0.000307 g-4 : 0.000395 4 C s : 3.305593 s : 3.305593 pz : 1.105062 p : 2.627793 px : 0.673532 py : 0.849200 dz2 : 0.004643 d : 0.068846 dxz : 0.042476 dyz : 0.022834 dx2y2 : -0.007233 dxy : 0.006127 f0 : 0.002369 f : 0.013746 f+1 : 0.001063 f-1 : 0.001067 f+2 : 0.002042 f-2 : 0.000766 f+3 : 0.002987 f-3 : 0.003451 g0 : 0.000030 g : 0.000826 g+1 : 0.000090 g-1 : 0.000052 g+2 : 0.000060 g-2 : 0.000039 g+3 : 0.000059 g-3 : 0.000090 g+4 : 0.000197 g-4 : 0.000209 5 C s : 3.164476 s : 3.164476 pz : 0.937792 p : 2.413289 px : 0.716578 py : 0.758918 dz2 : 0.004634 d : 0.114242 dxz : 0.046379 dyz : 0.029210 dx2y2 : -0.006004 dxy : 0.040022 f0 : 0.002468 f : 0.014967 f+1 : 0.000866 f-1 : 0.000826 f+2 : 0.002055 f-2 : 0.001506 f+3 : 0.005589 f-3 : 0.001657 g0 : 0.000034 g : 0.001025 g+1 : 0.000130 g-1 : 0.000077 g+2 : 0.000070 g-2 : 0.000050 g+3 : 0.000014 g-3 : 0.000152 g+4 : 0.000278 g-4 : 0.000221 6 N s : 3.440169 s : 3.440169 pz : 1.476995 p : 3.720155 px : 1.105259 py : 1.137901 dz2 : 0.005708 d : 0.086688 dxz : 0.028805 dyz : 0.009267 dx2y2 : 0.022980 dxy : 0.019929 f0 : 0.001135 f : 0.007951 f+1 : 0.001047 f-1 : 0.001136 f+2 : 0.000946 f-2 : 0.000549 f+3 : 0.001319 f-3 : 0.001819 g0 : 0.000025 g : 0.000660 g+1 : 0.000051 g-1 : 0.000036 g+2 : 0.000050 g-2 : 0.000043 g+3 : 0.000073 g-3 : 0.000011 g+4 : 0.000159 g-4 : 0.000211 7 C s : 3.085526 s : 3.085526 pz : 0.934110 p : 2.590638 px : 0.960316 py : 0.696212 dz2 : 0.003050 d : 0.126047 dxz : 0.015209 dyz : 0.040203 dx2y2 : 0.057308 dxy : 0.010277 f0 : 0.001894 f : 0.010801 f+1 : 0.001083 f-1 : 0.000250 f+2 : 0.000460 f-2 : 0.002386 f+3 : 0.001259 f-3 : 0.003469 g0 : 0.000024 g : 0.000880 g+1 : 0.000055 g-1 : 0.000113 g+2 : 0.000060 g-2 : 0.000058 g+3 : 0.000102 g-3 : 0.000026 g+4 : 0.000216 g-4 : 0.000227 8 N s : 3.651106 s : 3.651106 pz : 1.214609 p : 3.684256 px : 1.038918 py : 1.430729 dz2 : 0.008744 d : 0.072751 dxz : 0.015366 dyz : 0.013633 dx2y2 : 0.012442 dxy : 0.022566 f0 : 0.001028 f : 0.007966 f+1 : 0.000951 f-1 : 0.000678 f+2 : 0.000292 f-2 : 0.001220 f+3 : 0.001877 f-3 : 0.001921 g0 : 0.000037 g : 0.000570 g+1 : 0.000041 g-1 : 0.000056 g+2 : 0.000021 g-2 : 0.000064 g+3 : 0.000035 g-3 : 0.000050 g+4 : 0.000130 g-4 : 0.000135 9 C s : 3.240642 s : 3.240642 pz : 1.072017 p : 2.879760 px : 1.030618 py : 0.777125 dz2 : 0.015144 d : 0.097271 dxz : 0.019163 dyz : 0.027774 dx2y2 : 0.019637 dxy : 0.015553 f0 : 0.000844 f : 0.006293 f+1 : 0.000535 f-1 : 0.000753 f+2 : 0.001579 f-2 : 0.000566 f+3 : 0.001276 f-3 : 0.000741 g0 : 0.000042 g : 0.000483 g+1 : 0.000053 g-1 : 0.000065 g+2 : 0.000068 g-2 : 0.000044 g+3 : 0.000004 g-3 : 0.000051 g+4 : 0.000067 g-4 : 0.000091 10 O s : 3.776728 s : 3.776728 pz : 1.479747 p : 4.638449 px : 1.450158 py : 1.708544 dz2 : 0.005271 d : 0.043854 dxz : 0.012418 dyz : 0.003106 dx2y2 : 0.010832 dxy : 0.012227 f0 : 0.000421 f : 0.004461 f+1 : 0.000655 f-1 : 0.000184 f+2 : 0.000369 f-2 : 0.000484 f+3 : 0.000967 f-3 : 0.001381 g0 : 0.000027 g : 0.000377 g+1 : 0.000053 g-1 : 0.000012 g+2 : 0.000030 g-2 : 0.000038 g+3 : 0.000006 g-3 : 0.000047 g+4 : 0.000066 g-4 : 0.000100 11 O s : 3.787065 s : 3.787065 pz : 1.467256 p : 4.668785 px : 1.809030 py : 1.392499 dz2 : 0.005629 d : 0.044373 dxz : 0.000388 dyz : 0.014369 dx2y2 : 0.015173 dxy : 0.008813 f0 : 0.000419 f : 0.004252 f+1 : 0.000060 f-1 : 0.000769 f+2 : 0.000741 f-2 : 0.000031 f+3 : 0.000904 f-3 : 0.001330 g0 : 0.000025 g : 0.000360 g+1 : 0.000000 g-1 : 0.000062 g+2 : 0.000055 g-2 : 0.000009 g+3 : 0.000002 g-3 : 0.000047 g+4 : 0.000096 g-4 : 0.000063 12 H s : 0.828654 s : 0.828654 pz : 0.015170 p : 0.047141 px : 0.015714 py : 0.016257 dz2 : 0.000518 d : 0.005718 dxz : 0.000323 dyz : 0.001593 dx2y2 : 0.001853 dxy : 0.001430 f0 : 0.000001 f : 0.000094 f+1 : 0.000003 f-1 : 0.000032 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000027 f-3 : 0.000029 13 C s : 3.236315 s : 3.236315 pz : 1.071827 p : 2.913950 px : 0.867811 py : 0.974312 dz2 : 0.015260 d : 0.100608 dxz : 0.036940 dyz : 0.010504 dx2y2 : 0.020039 dxy : 0.017866 f0 : 0.000780 f : 0.006325 f+1 : 0.000605 f-1 : 0.000704 f+2 : 0.000562 f-2 : 0.001519 f+3 : 0.001462 f-3 : 0.000693 g0 : 0.000042 g : 0.000491 g+1 : 0.000089 g-1 : 0.000028 g+2 : 0.000047 g-2 : 0.000067 g+3 : 0.000005 g-3 : 0.000050 g+4 : 0.000082 g-4 : 0.000082 14 H s : 0.832474 s : 0.832474 pz : 0.016195 p : 0.041473 px : 0.019000 py : 0.006278 dz2 : 0.000589 d : 0.004398 dxz : 0.001174 dyz : 0.000057 dx2y2 : 0.001358 dxy : 0.001218 f0 : -0.000000 f : 0.000078 f+1 : 0.000032 f-1 : 0.000000 f+2 : -0.000003 f-2 : 0.000000 f+3 : 0.000050 f-3 : -0.000002 15 H s : 0.815405 s : 0.815405 pz : 0.013084 p : 0.037150 px : 0.014660 py : 0.009406 dz2 : 0.001593 d : 0.004927 dxz : 0.001119 dyz : 0.001040 dx2y2 : 0.000661 dxy : 0.000514 f0 : 0.000006 f : 0.000089 f+1 : 0.000043 f-1 : 0.000017 f+2 : 0.000005 f-2 : 0.000016 f+3 : 0.000001 f-3 : 0.000002 16 H s : 0.853411 s : 0.853411 pz : 0.014780 p : 0.042954 px : 0.016111 py : 0.012063 dz2 : 0.000522 d : 0.005512 dxz : 0.001640 dyz : 0.000250 dx2y2 : 0.001384 dxy : 0.001715 f0 : 0.000000 f : 0.000094 f+1 : 0.000030 f-1 : 0.000005 f+2 : 0.000002 f-2 : -0.000000 f+3 : 0.000007 f-3 : 0.000050 17 H s : 0.815482 s : 0.815482 pz : 0.013410 p : 0.037062 px : 0.014107 py : 0.009545 dz2 : 0.001587 d : 0.004925 dxz : 0.000960 dyz : 0.000874 dx2y2 : 0.000831 dxy : 0.000674 f0 : 0.000002 f : 0.000089 f+1 : 0.000037 f-1 : 0.000013 f+2 : 0.000008 f-2 : 0.000024 f+3 : 0.000002 f-3 : 0.000004 18 H s : 0.815053 s : 0.815053 pz : 0.012909 p : 0.036976 px : 0.009782 py : 0.014286 dz2 : 0.001602 d : 0.004973 dxz : 0.001203 dyz : 0.001001 dx2y2 : 0.000616 dxy : 0.000552 f0 : 0.000006 f : 0.000089 f+1 : 0.000053 f-1 : 0.000007 f+2 : 0.000011 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000002 19 H s : 0.814699 s : 0.814699 pz : 0.013028 p : 0.036872 px : 0.009739 py : 0.014105 dz2 : 0.001580 d : 0.004965 dxz : 0.001050 dyz : 0.000778 dx2y2 : 0.000821 dxy : 0.000737 f0 : 0.000002 f : 0.000089 f+1 : 0.000042 f-1 : 0.000006 f+2 : 0.000018 f-2 : 0.000015 f+3 : 0.000002 f-3 : 0.000004 20 H s : 0.684625 s : 0.684625 pz : 0.025961 p : 0.060570 px : 0.014014 py : 0.020595 dz2 : 0.000499 d : 0.005693 dxz : 0.000413 dyz : 0.001994 dx2y2 : 0.001473 dxy : 0.001314 f0 : 0.000010 f : 0.000152 f+1 : 0.000010 f-1 : 0.000049 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000074 f-3 : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.228693 1 C : -0.565600 2 N : 0.221082 3 C : -0.505461 4 C : -0.124398 5 C : -0.283117 6 N : 0.444532 7 C : -0.079944 8 N : 0.228975 9 C : 0.224703 10 O : 0.252284 11 O : 0.234378 12 H : -0.065915 13 C : 0.212518 14 H : -0.064515 15 H : -0.044827 16 H : -0.053783 17 H : -0.044734 18 H : -0.047321 19 H : -0.047535 20 H : -0.120015 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.721802 s : 2.721802 pz : 1.233166 p : 3.453978 px : 1.110822 py : 1.109991 dz2 : 0.049881 d : 0.546840 dxz : 0.083640 dyz : 0.072165 dx2y2 : 0.178907 dxy : 0.162247 f0 : 0.004179 f : 0.045978 f+1 : 0.003138 f-1 : 0.003480 f+2 : 0.005273 f-2 : 0.005624 f+3 : 0.017423 f-3 : 0.006861 g0 : 0.000103 g : 0.002708 g+1 : 0.000302 g-1 : 0.000303 g+2 : 0.000304 g-2 : 0.000308 g+3 : 0.000064 g-3 : 0.000262 g+4 : 0.000528 g-4 : 0.000534 1 C s : 2.525659 s : 2.525659 pz : 0.743810 p : 2.609498 px : 0.970755 py : 0.894934 dz2 : 0.099790 d : 1.221227 dxz : 0.216665 dyz : 0.154329 dx2y2 : 0.382318 dxy : 0.368125 f0 : 0.009522 f : 0.194606 f+1 : 0.014692 f-1 : 0.010601 f+2 : 0.024518 f-2 : 0.027203 f+3 : 0.069292 f-3 : 0.038779 g0 : 0.000633 g : 0.014609 g+1 : 0.002513 g-1 : 0.001343 g+2 : 0.001682 g-2 : 0.001680 g+3 : 0.000157 g-3 : 0.000949 g+4 : 0.003226 g-4 : 0.002427 2 N s : 2.697907 s : 2.697907 pz : 1.236650 p : 3.453902 px : 1.126214 py : 1.091038 dz2 : 0.046762 d : 0.573929 dxz : 0.086031 dyz : 0.087145 dx2y2 : 0.163617 dxy : 0.190373 f0 : 0.004812 f : 0.050199 f+1 : 0.003749 f-1 : 0.003132 f+2 : 0.005879 f-2 : 0.006748 f+3 : 0.018344 f-3 : 0.007536 g0 : 0.000104 g : 0.002982 g+1 : 0.000397 g-1 : 0.000328 g+2 : 0.000309 g-2 : 0.000347 g+3 : 0.000064 g-3 : 0.000320 g+4 : 0.000548 g-4 : 0.000566 3 C s : 2.545094 s : 2.545094 pz : 0.728807 p : 2.635963 px : 0.897039 py : 1.010116 dz2 : 0.088742 d : 1.146739 dxz : 0.115818 dyz : 0.228720 dx2y2 : 0.294642 dxy : 0.418816 f0 : 0.008861 f : 0.164549 f+1 : 0.007034 f-1 : 0.015200 f+2 : 0.025508 f-2 : 0.015480 f+3 : 0.060009 f-3 : 0.032456 g0 : 0.000523 g : 0.013116 g+1 : 0.000660 g-1 : 0.002599 g+2 : 0.001372 g-2 : 0.001498 g+3 : 0.000084 g-3 : 0.000964 g+4 : 0.002240 g-4 : 0.003176 4 C s : 2.523160 s : 2.523160 pz : 0.880888 p : 2.745939 px : 0.888081 py : 0.976970 dz2 : 0.071686 d : 0.746159 dxz : 0.132901 dyz : 0.091313 dx2y2 : 0.237052 dxy : 0.213206 f0 : 0.007229 f : 0.103123 f+1 : 0.008801 f-1 : 0.005805 f+2 : 0.020573 f-2 : 0.006298 f+3 : 0.030743 f-3 : 0.023675 g0 : 0.000256 g : 0.006016 g+1 : 0.000894 g-1 : 0.000449 g+2 : 0.000789 g-2 : 0.000481 g+3 : 0.000450 g-3 : 0.000244 g+4 : 0.001119 g-4 : 0.001335 5 C s : 2.514193 s : 2.514193 pz : 0.789054 p : 2.669996 px : 0.916295 py : 0.964647 dz2 : 0.083663 d : 0.954928 dxz : 0.177261 dyz : 0.129412 dx2y2 : 0.272364 dxy : 0.292229 f0 : 0.007709 f : 0.135814 f+1 : 0.011328 f-1 : 0.006829 f+2 : 0.020031 f-2 : 0.017234 f+3 : 0.047985 f-3 : 0.024697 g0 : 0.000341 g : 0.008186 g+1 : 0.001372 g-1 : 0.000765 g+2 : 0.000898 g-2 : 0.000897 g+3 : 0.000141 g-3 : 0.000526 g+4 : 0.001809 g-4 : 0.001437 6 N s : 2.666941 s : 2.666941 pz : 1.155161 p : 3.359607 px : 1.088951 py : 1.115494 dz2 : 0.039381 d : 0.479306 dxz : 0.101343 dyz : 0.040983 dx2y2 : 0.141140 dxy : 0.156459 f0 : 0.002525 f : 0.046660 f+1 : 0.002981 f-1 : 0.003876 f+2 : 0.008364 f-2 : 0.004950 f+3 : 0.008013 f-3 : 0.015951 g0 : 0.000104 g : 0.002955 g+1 : 0.000454 g-1 : 0.000274 g+2 : 0.000385 g-2 : 0.000360 g+3 : 0.000136 g-3 : 0.000112 g+4 : 0.000583 g-4 : 0.000547 7 C s : 2.547711 s : 2.547711 pz : 0.773432 p : 2.641628 px : 0.970543 py : 0.897653 dz2 : 0.064323 d : 0.767554 dxz : 0.045973 dyz : 0.162453 dx2y2 : 0.297611 dxy : 0.197194 f0 : 0.006034 f : 0.115796 f+1 : 0.007625 f-1 : 0.008579 f+2 : 0.004921 f-2 : 0.024576 f+3 : 0.029357 f-3 : 0.034704 g0 : 0.000307 g : 0.007256 g+1 : 0.000422 g-1 : 0.001372 g+2 : 0.000844 g-2 : 0.001009 g+3 : 0.000365 g-3 : 0.000131 g+4 : 0.001303 g-4 : 0.001503 8 N s : 2.873480 s : 2.873480 pz : 1.045226 p : 3.483192 px : 1.098380 py : 1.339585 dz2 : 0.035382 d : 0.365087 dxz : 0.080255 dyz : 0.025453 dx2y2 : 0.103158 dxy : 0.120840 f0 : 0.002705 f : 0.046634 f+1 : 0.003308 f-1 : 0.002534 f+2 : 0.002049 f-2 : 0.009692 f+3 : 0.014017 f-3 : 0.012329 g0 : 0.000115 g : 0.002632 g+1 : 0.000414 g-1 : 0.000142 g+2 : 0.000178 g-2 : 0.000296 g+3 : 0.000186 g-3 : 0.000145 g+4 : 0.000595 g-4 : 0.000563 9 C s : 2.487724 s : 2.487724 pz : 0.968212 p : 2.724706 px : 0.976883 py : 0.779610 dz2 : 0.080056 d : 0.491370 dxz : 0.069022 dyz : 0.120865 dx2y2 : 0.117812 dxy : 0.103614 f0 : 0.006467 f : 0.068963 f+1 : 0.008442 f-1 : 0.010098 f+2 : 0.012003 f-2 : 0.005779 f+3 : 0.011135 f-3 : 0.015038 g0 : 0.000128 g : 0.002534 g+1 : 0.000043 g-1 : 0.000477 g+2 : 0.000262 g-2 : 0.000289 g+3 : 0.000029 g-3 : 0.000358 g+4 : 0.000392 g-4 : 0.000556 10 O s : 3.227747 s : 3.227747 pz : 1.338284 p : 4.347160 px : 1.478747 py : 1.530129 dz2 : 0.016849 d : 0.151732 dxz : 0.032465 dyz : 0.007611 dx2y2 : 0.047612 dxy : 0.047196 f0 : 0.001737 f : 0.019207 f+1 : 0.002344 f-1 : 0.000786 f+2 : 0.001527 f-2 : 0.001996 f+3 : 0.005914 f-3 : 0.004902 g0 : 0.000101 g : 0.001871 g+1 : 0.000226 g-1 : 0.000051 g+2 : 0.000130 g-2 : 0.000154 g+3 : 0.000045 g-3 : 0.000217 g+4 : 0.000526 g-4 : 0.000421 11 O s : 3.240446 s : 3.240446 pz : 1.327397 p : 4.351713 px : 1.553500 py : 1.470816 dz2 : 0.016783 d : 0.153052 dxz : 0.000593 dyz : 0.035709 dx2y2 : 0.050205 dxy : 0.049761 f0 : 0.001646 f : 0.018616 f+1 : 0.000431 f-1 : 0.002636 f+2 : 0.002848 f-2 : 0.000124 f+3 : 0.006299 f-3 : 0.004632 g0 : 0.000091 g : 0.001796 g+1 : 0.000003 g-1 : 0.000252 g+2 : 0.000200 g-2 : 0.000079 g+3 : 0.000019 g-3 : 0.000199 g+4 : 0.000396 g-4 : 0.000557 12 H s : 0.741760 s : 0.741760 pz : 0.066285 p : 0.257703 px : 0.080790 py : 0.110628 dz2 : 0.005595 d : 0.064796 dxz : 0.002443 dyz : 0.020524 dx2y2 : 0.017620 dxy : 0.018614 f0 : 0.000213 f : 0.001657 f+1 : 0.000041 f-1 : 0.000224 f+2 : 0.000239 f-2 : 0.000143 f+3 : 0.000423 f-3 : 0.000374 13 C s : 2.487744 s : 2.487744 pz : 0.965558 p : 2.728234 px : 0.837562 py : 0.925114 dz2 : 0.082072 d : 0.499684 dxz : 0.157971 dyz : 0.030206 dx2y2 : 0.123799 dxy : 0.105636 f0 : 0.006264 f : 0.069286 f+1 : 0.010668 f-1 : 0.007865 f+2 : 0.005341 f-2 : 0.012168 f+3 : 0.012935 f-3 : 0.014045 g0 : 0.000130 g : 0.002535 g+1 : 0.000312 g-1 : 0.000190 g+2 : 0.000269 g-2 : 0.000289 g+3 : 0.000020 g-3 : 0.000361 g+4 : 0.000464 g-4 : 0.000501 14 H s : 0.786858 s : 0.786858 pz : 0.064492 p : 0.216246 px : 0.112972 py : 0.038781 dz2 : 0.005569 d : 0.059745 dxz : 0.019590 dyz : 0.000456 dx2y2 : 0.017091 dxy : 0.017039 f0 : 0.000207 f : 0.001666 f+1 : 0.000212 f-1 : 0.000030 f+2 : 0.000353 f-2 : 0.000032 f+3 : 0.000401 f-3 : 0.000432 15 H s : 0.753558 s : 0.753558 pz : 0.101968 p : 0.227321 px : 0.076094 py : 0.049258 dz2 : 0.020961 d : 0.062327 dxz : 0.016299 dyz : 0.012788 dx2y2 : 0.007094 dxy : 0.005186 f0 : 0.000473 f : 0.001621 f+1 : 0.000304 f-1 : 0.000225 f+2 : 0.000290 f-2 : 0.000233 f+3 : 0.000067 f-3 : 0.000029 16 H s : 0.746526 s : 0.746526 pz : 0.065902 p : 0.242178 px : 0.118383 py : 0.057892 dz2 : 0.005437 d : 0.063430 dxz : 0.020405 dyz : 0.002765 dx2y2 : 0.017780 dxy : 0.017043 f0 : 0.000214 f : 0.001649 f+1 : 0.000188 f-1 : 0.000071 f+2 : 0.000234 f-2 : 0.000152 f+3 : 0.000454 f-3 : 0.000336 17 H s : 0.753648 s : 0.753648 pz : 0.095656 p : 0.227167 px : 0.081194 py : 0.050317 dz2 : 0.020245 d : 0.062299 dxz : 0.014494 dyz : 0.010992 dx2y2 : 0.009433 dxy : 0.007135 f0 : 0.000400 f : 0.001620 f+1 : 0.000290 f-1 : 0.000169 f+2 : 0.000307 f-2 : 0.000279 f+3 : 0.000117 f-3 : 0.000058 18 H s : 0.754525 s : 0.754525 pz : 0.102160 p : 0.228539 px : 0.063572 py : 0.062806 dz2 : 0.021071 d : 0.062629 dxz : 0.015610 dyz : 0.013812 dx2y2 : 0.005716 dxy : 0.006421 f0 : 0.000480 f : 0.001628 f+1 : 0.000365 f-1 : 0.000171 f+2 : 0.000248 f-2 : 0.000271 f+3 : 0.000056 f-3 : 0.000037 19 H s : 0.754398 s : 0.754398 pz : 0.095154 p : 0.228823 px : 0.069644 py : 0.064026 dz2 : 0.020165 d : 0.062684 dxz : 0.014420 dyz : 0.010995 dx2y2 : 0.008072 dxy : 0.009032 f0 : 0.000393 f : 0.001630 f+1 : 0.000359 f-1 : 0.000099 f+2 : 0.000294 f-2 : 0.000300 f+3 : 0.000109 f-3 : 0.000076 20 H s : 0.676695 s : 0.676695 pz : 0.103890 p : 0.323910 px : 0.077292 py : 0.142727 dz2 : 0.009442 d : 0.114333 dxz : 0.007322 dyz : 0.035603 dx2y2 : 0.031232 dxy : 0.030734 f0 : 0.000729 f : 0.005077 f+1 : 0.000184 f-1 : 0.000523 f+2 : 0.000537 f-2 : 0.000710 f+3 : 0.001052 f-3 : 0.001342 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 N 7.2864 7.0000 -0.2864 3.2324 3.2324 -0.0000 1 C 5.3816 6.0000 0.6184 3.8632 3.8632 0.0000 2 N 7.3032 7.0000 -0.3032 3.2740 3.2740 -0.0000 3 C 5.5250 6.0000 0.4750 3.9416 3.9416 -0.0000 4 C 6.0168 6.0000 -0.0168 3.4986 3.4986 0.0000 5 C 5.7080 6.0000 0.2920 3.8231 3.8231 -0.0000 6 N 7.2556 7.0000 -0.2556 3.2557 3.2557 0.0000 7 C 5.8139 6.0000 0.1861 3.9838 3.9838 0.0000 8 N 7.4166 7.0000 -0.4166 2.9799 2.9799 -0.0000 9 C 6.2244 6.0000 -0.2244 3.9455 3.9455 0.0000 10 O 8.4639 8.0000 -0.4639 2.0895 2.0895 0.0000 11 O 8.5048 8.0000 -0.5048 2.0687 2.0687 -0.0000 12 H 0.8816 1.0000 0.1184 1.0229 1.0229 0.0000 13 C 6.2577 6.0000 -0.2577 3.9561 3.9561 0.0000 14 H 0.8784 1.0000 0.1216 1.0182 1.0182 0.0000 15 H 0.8576 1.0000 0.1424 0.9910 0.9910 0.0000 16 H 0.9020 1.0000 0.0980 1.0230 1.0230 -0.0000 17 H 0.8576 1.0000 0.1424 0.9906 0.9906 0.0000 18 H 0.8571 1.0000 0.1429 0.9884 0.9884 -0.0000 19 H 0.8566 1.0000 0.1434 0.9881 0.9881 0.0000 20 H 0.7510 1.0000 0.2490 0.9931 0.9931 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0152 B( 0-N , 3-C ) : 1.0322 B( 0-N , 13-C ) : 1.0400 B( 1-C , 2-N ) : 1.0404 B( 1-C , 10-O ) : 1.8635 B( 2-N , 5-C ) : 1.0548 B( 2-N , 9-C ) : 1.0465 B( 3-C , 4-C ) : 1.0863 B( 3-C , 11-O ) : 1.8418 B( 4-C , 5-C ) : 1.3537 B( 4-C , 6-N ) : 1.0183 B( 5-C , 8-N ) : 1.3511 B( 6-N , 7-C ) : 1.2706 B( 6-N , 20-H ) : 0.9270 B( 7-C , 8-N ) : 1.5084 B( 7-C , 14-H ) : 0.9903 B( 9-C , 15-H ) : 0.9518 B( 9-C , 16-H ) : 0.9767 B( 9-C , 17-H ) : 0.9517 B( 12-H , 13-C ) : 0.9783 B( 13-C , 18-H ) : 0.9492 B( 13-C , 19-H ) : 0.9491 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 19 min 4 sec Total time .... 1144.366 sec Sum of individual times .... 1100.420 sec ( 96.2%) SCF preparation .... 0.347 sec ( 0.0%) Fock matrix formation .... 1080.402 sec ( 94.4%) Startup .... 0.343 sec ( 0.0% of F) Split-RI-J .... 741.555 sec ( 68.6% of F) XC integration .... 379.635 sec ( 35.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 27.378 sec ( 7.2% of XC) Density eval. .... 153.560 sec ( 40.4% of XC) XC-Functional eval. .... 2.615 sec ( 0.7% of XC) XC-Potential eval. .... 194.724 sec ( 51.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.183 sec ( 0.1%) Total Energy calculation .... 0.222 sec ( 0.0%) Population analysis .... 0.526 sec ( 0.0%) Orbital Transformation .... 1.863 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 8.809 sec ( 0.8%) SOSCF solution .... 7.068 sec ( 0.6%) Finished LeanSCF after 1144.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 496.0 MB ------------------------------------------------------------------------------ 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 ... ( 0.4234, -0.2956, -0.0460) 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 ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.9 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (476.5 sec) DFT XC-terms ... done (535.7 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 ( 0.6 sec) Recalculating density on grid ... done ( 11.4 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done (102.7 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (1129.3 sec) Property integrals calculated in 1129.6 sec Maximum memory used throughout the entire PROPINT-calculation: 639.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -641.456954901903 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ... 0.423387 -0.295569 -0.046007 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 *************************** * 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 = 1.6809e-01 ( 23.2 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.3467e-03 ( 20.2 sec 0/ 3 done) ITERATION 2: ||err||_max = 3.2643e-05 ( 20.7 sec 3/ 3 done) CP-SCF equations solved in 64.1 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 336.1 MB ------------------------------------------------------------------------------ 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 ... 0.423387 -0.295569 -0.046007 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 : -641.4569549019029182 Eh Basis : AO X Y Z Electronic contribution: -4.321038767 2.592191389 0.322976868 Nuclear contribution : 2.965785338 -2.679143973 -0.237934473 ----------------------------------------- Total Dipole Moment : -1.355253429 -0.086952584 0.085042395 ----------------------------------------- Magnitude (a.u.) : 1.360700121 Magnitude (Debye) : 3.458624845 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.039132 0.029323 0.016871 Rotational constants in MHz : 1173.134327 879.083532 505.767867 Dipole components along the rotational axes: x,y,z [a.u.] : 1.356383 0.108307 -0.000070 x,y,z [Debye]: 3.447651 0.275295 -0.000178 Dipole moment calculation done in 0.2 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 46.2 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 0N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 330.260 0.667 -2.997 0.498 336.922 1.155 -2.902 1.228 284.352 Paramagnetic contribution to the shielding tensor (ppm): -295.106 -37.604 8.411 -48.402 -294.890 -0.103 8.104 -0.830 -151.097 Total shielding tensor (ppm): 35.154 -36.937 5.415 -47.903 42.032 1.052 5.202 0.398 133.255 Diagonalized sT*s matrix: sDSO 334.393 333.006 284.135 iso= 317.178 sPSO -338.073 -252.461 -150.561 iso= -247.031 --------------- --------------- --------------- Total -3.679 80.545 133.575 iso= 70.147 Orientation: X 0.6858139 -0.7250364 0.0630997 Y 0.7272403 0.6860565 -0.0211666 Z -0.0279434 0.0604050 0.9977827 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.879 -0.155 -2.564 -2.909 259.866 0.949 -2.698 0.661 226.081 Paramagnetic contribution to the shielding tensor (ppm): -223.312 -43.885 2.943 -34.491 -294.400 -0.640 3.204 0.133 -162.131 Total shielding tensor (ppm): 43.568 -44.040 0.380 -37.399 -34.534 0.310 0.506 0.795 63.950 Diagonalized sT*s matrix: sDSO 261.435 265.489 225.902 iso= 250.942 sPSO -302.307 -215.598 -161.938 iso= -226.614 --------------- --------------- --------------- Total -40.872 49.892 63.964 iso= 24.328 Orientation: X 0.6595104 0.7495223 0.0571168 Y 0.7511747 -0.6599761 -0.0129688 Z -0.0279753 -0.0514577 0.9982833 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 336.838 0.710 -2.838 -3.487 331.644 1.105 -2.969 0.648 292.229 Paramagnetic contribution to the shielding tensor (ppm): -220.515 38.161 6.320 34.177 -278.402 -5.249 6.360 -5.288 -134.483 Total shielding tensor (ppm): 116.323 38.871 3.482 30.690 53.242 -4.145 3.391 -4.640 157.746 Diagonalized sT*s matrix: sDSO 333.767 334.918 292.025 iso= 320.237 sPSO -296.125 -203.310 -133.965 iso= -211.133 --------------- --------------- --------------- Total 37.643 131.609 158.060 iso= 109.104 Orientation: X -0.4272410 0.9017608 0.0655169 Y 0.9029570 0.4292635 -0.0200371 Z 0.0461927 -0.0505983 0.9976503 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.924 0.163 -2.036 0.269 266.478 0.891 -2.073 0.895 225.078 Paramagnetic contribution to the shielding tensor (ppm): -319.530 4.136 11.244 10.210 -214.953 -2.199 11.475 -1.788 -145.475 Total shielding tensor (ppm): -62.606 4.299 9.208 10.479 51.525 -1.308 9.402 -0.893 79.603 Diagonalized sT*s matrix: sDSO 266.143 257.410 224.926 iso= 249.493 sPSO -220.875 -314.379 -144.704 iso= -226.653 --------------- --------------- --------------- Total 45.267 -56.968 80.222 iso= 22.840 Orientation: X -0.1762658 -0.9821517 0.0656382 Y 0.9837910 -0.1780069 -0.0216504 Z 0.0329480 0.0607581 0.9976086 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.035 2.592 -1.521 4.485 260.601 0.140 -1.497 0.243 244.084 Paramagnetic contribution to the shielding tensor (ppm): -241.506 3.426 8.316 -2.147 -214.490 -2.070 8.251 -2.350 -114.622 Total shielding tensor (ppm): 26.529 6.018 6.795 2.338 46.111 -1.930 6.754 -2.107 129.462 Diagonalized sT*s matrix: sDSO 266.671 262.070 243.979 iso= 257.573 sPSO -241.457 -215.124 -114.037 iso= -190.206 --------------- --------------- --------------- Total 25.214 46.946 129.942 iso= 67.367 Orientation: X -0.9819675 0.1776594 0.0646297 Y 0.1766784 0.9840523 -0.0206371 Z 0.0672654 0.0088463 0.9976959 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.872 -1.326 -2.085 -4.451 257.009 0.659 -2.063 0.570 235.090 Paramagnetic contribution to the shielding tensor (ppm): -295.476 25.461 11.090 -1.344 -248.921 -2.218 10.460 -3.965 -133.238 Total shielding tensor (ppm): -28.604 24.135 9.005 -5.795 8.088 -1.559 8.396 -3.395 101.852 Diagonalized sT*s matrix: sDSO 258.377 265.647 234.947 iso= 252.990 sPSO -256.953 -288.201 -132.480 iso= -225.878 --------------- --------------- --------------- Total 1.423 -22.554 102.467 iso= 27.112 Orientation: X 0.6517514 -0.7556641 0.0647452 Y 0.7579302 0.6520489 -0.0193402 Z -0.0276023 0.0616773 0.9977144 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 333.838 0.619 -0.540 3.516 331.733 -0.084 -0.412 -0.041 325.680 Paramagnetic contribution to the shielding tensor (ppm): -279.392 58.748 9.044 59.641 -288.643 -6.558 9.064 -6.552 -159.230 Total shielding tensor (ppm): 54.446 59.367 8.503 63.157 43.090 -6.642 8.652 -6.592 166.450 Diagonalized sT*s matrix: sDSO 330.614 334.985 325.653 iso= 330.417 sPSO -343.956 -224.801 -158.508 iso= -242.422 --------------- --------------- --------------- Total -13.342 110.184 167.145 iso= 87.996 Orientation: X -0.6586039 0.7497138 0.0645763 Y 0.7501582 0.6608915 -0.0220258 Z 0.0591909 -0.0339361 0.9976697 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.758 -0.101 -0.724 0.799 269.529 0.361 -0.783 0.423 248.929 Paramagnetic contribution to the shielding tensor (ppm): -270.648 -36.319 7.716 -12.210 -239.144 -1.218 8.370 0.331 -141.522 Total shielding tensor (ppm): -10.889 -36.421 6.992 -11.411 30.384 -0.857 7.586 0.754 107.407 Diagonalized sT*s matrix: sDSO 259.800 269.548 248.868 iso= 259.405 sPSO -269.442 -240.890 -140.982 iso= -217.105 --------------- --------------- --------------- Total -9.642 28.658 107.886 iso= 42.301 Orientation: X -0.9971940 0.0357327 0.0657819 Y 0.0344298 0.9991899 -0.0208344 Z 0.0664731 0.0185111 0.9976165 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 347.571 -4.097 -0.764 -17.871 325.233 0.815 -1.022 0.056 337.018 Paramagnetic contribution to the shielding tensor (ppm): -533.524 9.925 27.339 42.780 -380.273 -8.102 28.144 -6.049 -118.526 Total shielding tensor (ppm): -185.954 5.827 26.576 24.909 -55.039 -7.287 27.122 -5.992 218.492 Diagonalized sT*s matrix: sDSO 323.665 349.204 336.954 iso= 336.608 sPSO -377.179 -538.569 -116.575 iso= -344.108 --------------- --------------- --------------- Total -53.514 -189.365 220.379 iso= -7.500 Orientation: X 0.0785584 -0.9946144 0.0676073 Y 0.9967955 0.0773427 -0.0204190 Z 0.0150801 0.0689948 0.9975030 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 243.467 5.713 -0.686 -4.382 262.959 1.094 -0.973 0.296 229.290 Paramagnetic contribution to the shielding tensor (ppm): -118.160 -8.727 1.799 1.168 -88.759 -0.231 2.083 0.569 -85.760 Total shielding tensor (ppm): 125.307 -3.014 1.113 -3.214 174.200 0.863 1.109 0.865 143.530 Diagonalized sT*s matrix: sDSO 243.676 229.226 262.814 iso= 245.238 sPSO -118.640 -85.643 -88.396 iso= -97.560 --------------- --------------- --------------- Total 125.036 143.583 174.418 iso= 147.679 Orientation: X 0.9959363 0.0643424 -0.0630158 Y 0.0645211 -0.0215901 0.9976828 Z -0.0628328 0.9976943 0.0256538 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 420.034 -12.624 -2.794 -12.411 400.265 1.248 -2.648 1.221 381.373 Paramagnetic contribution to the shielding tensor (ppm): -641.122 67.433 37.315 84.072 -526.015 -14.669 37.234 -13.575 -80.597 Total shielding tensor (ppm): -221.088 54.809 34.521 71.660 -125.751 -13.422 34.586 -12.354 300.776 Diagonalized sT*s matrix: sDSO 394.206 426.291 381.175 iso= 400.557 sPSO -488.567 -681.222 -77.945 iso= -415.911 --------------- --------------- --------------- Total -94.361 -254.931 303.230 iso= -15.354 Orientation: X 0.4224118 -0.9043657 0.0607528 Y 0.9063711 0.4220181 -0.0198036 Z -0.0077291 0.0634299 0.9979564 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 399.002 -2.757 -0.744 0.846 425.175 0.662 -0.752 0.935 387.854 Paramagnetic contribution to the shielding tensor (ppm): -536.836 68.394 32.546 35.943 -747.876 -17.640 31.894 -19.309 -53.872 Total shielding tensor (ppm): -137.834 65.638 31.802 36.789 -322.701 -16.978 31.142 -18.374 333.982 Diagonalized sT*s matrix: sDSO 399.947 389.542 422.542 iso= 404.010 sPSO -526.211 -84.900 -727.473 iso= -446.195 --------------- --------------- --------------- Total -126.265 304.642 -304.931 iso= -42.184 Orientation: X 0.9723982 0.1112397 -0.2051036 Y 0.2261342 -0.2327143 0.9458897 Z -0.0574899 0.9661624 0.2514461 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.780 -1.223 -0.369 4.548 38.097 0.069 -0.220 0.438 23.771 Paramagnetic contribution to the shielding tensor (ppm): -0.833 1.669 -0.076 -5.360 -7.729 0.222 -0.245 -0.203 -3.001 Total shielding tensor (ppm): 27.947 0.446 -0.445 -0.812 30.367 0.291 -0.466 0.235 20.770 Diagonalized sT*s matrix: sDSO 23.745 29.182 37.721 iso= 30.216 sPSO -3.011 -1.222 -7.331 iso= -3.855 --------------- --------------- --------------- Total 20.735 27.960 30.390 iso= 26.362 Orientation: X 0.0624532 -0.9938817 0.0910981 Y -0.0258546 -0.0928567 -0.9953437 Z 0.9977130 0.0598071 -0.0314956 -------------- Nucleus 13C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 255.901 3.331 -1.556 14.896 251.712 -0.467 -1.137 0.219 232.073 Paramagnetic contribution to the shielding tensor (ppm): -97.951 18.085 1.895 7.062 -113.215 -1.225 1.486 -1.922 -77.019 Total shielding tensor (ppm): 157.950 21.416 0.339 21.958 138.498 -1.692 0.350 -1.704 155.054 Diagonalized sT*s matrix: sDSO 244.671 231.988 263.026 iso= 246.562 sPSO -120.300 -76.873 -91.011 iso= -96.062 --------------- --------------- --------------- Total 124.371 155.115 172.016 iso= 150.500 Orientation: X -0.5414040 0.0599704 -0.8386210 Y 0.8391208 -0.0237615 -0.5434259 Z 0.0525164 0.9979173 0.0374578 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.219 2.381 -1.709 1.803 26.217 0.108 -1.777 0.058 15.652 Paramagnetic contribution to the shielding tensor (ppm): -16.825 -0.699 1.312 -1.773 -1.036 0.002 1.354 -0.055 4.161 Total shielding tensor (ppm): 26.394 1.682 -0.397 0.030 25.181 0.110 -0.423 0.003 19.814 Diagonalized sT*s matrix: sDSO 15.538 28.248 41.302 iso= 28.363 sPSO 4.248 -3.498 -14.449 iso= -4.567 --------------- --------------- --------------- Total 19.786 24.750 26.852 iso= 23.796 Orientation: X 0.0646609 -0.4660689 -0.8823825 Y -0.0206742 0.8834174 -0.4681305 Z 0.9976931 0.0485123 0.0474870 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.712 -5.215 -5.288 -4.814 29.641 6.946 -6.483 8.304 28.688 Paramagnetic contribution to the shielding tensor (ppm): 1.880 4.526 3.266 2.993 -0.026 -3.218 3.287 -3.939 0.047 Total shielding tensor (ppm): 25.593 -0.689 -2.022 -1.822 29.615 3.729 -3.197 4.365 28.735 Diagonalized sT*s matrix: sDSO 20.088 21.838 40.116 iso= 27.347 sPSO 3.769 4.149 -6.016 iso= 0.634 --------------- --------------- --------------- Total 23.857 25.987 34.099 iso= 27.981 Orientation: X -0.7282310 0.6073546 -0.3174901 Y 0.2673526 0.6783245 0.6843964 Z -0.6310326 -0.4135169 0.6563548 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.286 7.876 -0.561 2.712 35.133 0.207 -0.687 -0.151 21.297 Paramagnetic contribution to the shielding tensor (ppm): -3.587 -6.675 0.032 -0.178 -5.266 -0.158 0.193 0.293 -0.544 Total shielding tensor (ppm): 29.699 1.200 -0.530 2.534 29.867 0.049 -0.494 0.142 20.754 Diagonalized sT*s matrix: sDSO 21.257 28.932 39.527 iso= 29.906 sPSO -0.537 -0.992 -7.868 iso= -3.132 --------------- --------------- --------------- Total 20.720 27.941 31.659 iso= 26.773 Orientation: X 0.0617088 -0.7104301 -0.7010572 Y -0.0229295 0.7012013 -0.7125945 Z 0.9978308 0.0600482 0.0269805 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.179 -6.431 5.397 -5.882 30.281 -6.108 6.648 -7.561 26.647 Paramagnetic contribution to the shielding tensor (ppm): 1.069 5.105 -3.139 3.483 -0.331 2.689 -3.267 3.357 1.126 Total shielding tensor (ppm): 26.248 -1.326 2.258 -2.399 29.950 -3.419 3.381 -4.204 27.773 Diagonalized sT*s matrix: sDSO 20.135 21.852 40.119 iso= 27.369 sPSO 3.739 4.113 -5.987 iso= 0.621 --------------- --------------- --------------- Total 23.874 25.965 34.132 iso= 27.990 Orientation: X -0.6481572 0.6529432 0.3918640 Y 0.2380062 0.6625095 -0.7102353 Z 0.7233570 0.3670780 0.5848148 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.063 2.005 -8.741 1.567 21.123 -0.166 -10.577 0.218 29.144 Paramagnetic contribution to the shielding tensor (ppm): -2.815 -0.981 4.652 0.425 5.093 -0.390 4.925 -0.383 0.708 Total shielding tensor (ppm): 29.249 1.024 -4.089 1.992 26.217 -0.556 -5.652 -0.164 29.852 Diagonalized sT*s matrix: sDSO 20.171 21.956 40.203 iso= 27.443 sPSO 4.096 4.465 -5.574 iso= 0.996 --------------- --------------- --------------- Total 24.267 26.422 34.628 iso= 28.439 Orientation: X 0.6830153 -0.2184654 -0.6969669 Y -0.4330927 -0.8895111 -0.1456045 Z 0.5881503 -0.4013014 0.7021655 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.501 1.483 8.056 1.053 21.255 -0.424 9.906 -0.803 26.689 Paramagnetic contribution to the shielding tensor (ppm): -4.019 -0.678 -4.017 0.722 4.963 0.568 -4.247 0.661 1.878 Total shielding tensor (ppm): 30.482 0.805 4.039 1.775 26.218 0.144 5.659 -0.142 28.568 Diagonalized sT*s matrix: sDSO 20.214 22.078 40.153 iso= 27.482 sPSO 4.017 4.375 -5.569 iso= 0.941 --------------- --------------- --------------- Total 24.231 26.452 34.584 iso= 28.423 Orientation: X 0.5995420 -0.1672133 0.7826807 Y -0.3994544 -0.9099367 0.1115859 Z -0.6935312 0.3795457 0.6123394 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.403 -7.989 -0.561 -6.757 40.939 0.752 -0.541 0.839 23.892 Paramagnetic contribution to the shielding tensor (ppm): -7.173 6.780 0.107 5.640 -13.980 -0.465 0.095 -0.555 -7.257 Total shielding tensor (ppm): 23.231 -1.210 -0.454 -1.117 26.959 0.287 -0.446 0.284 16.635 Diagonalized sT*s matrix: sDSO 23.842 27.294 44.098 iso= 31.745 sPSO -7.242 -4.376 -16.791 iso= -9.470 --------------- --------------- --------------- Total 16.600 22.917 27.307 iso= 22.275 Orientation: X 0.0642081 -0.9586836 0.2771338 Y -0.0204048 -0.2789100 -0.9601004 Z 0.9977279 0.0559914 -0.0374700 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 70.147 95.142 1 C 24.328 59.454 2 N 109.104 73.434 3 C 22.840 86.073 4 C 67.367 93.862 5 C 27.112 113.032 6 N 87.996 118.724 7 C 42.301 98.378 8 N -7.500 341.818 9 C 147.679 40.109 10 O -15.354 477.876 11 O -42.184 -394.120 12 H 26.362 6.043 13 C 150.500 32.273 14 H 23.796 4.584 15 H 27.981 9.178 16 H 26.773 7.329 17 H 27.990 9.213 18 H 28.439 9.284 19 H 28.423 9.243 20 H 22.275 7.549 NMR shielding tensor and spin rotation calculation done in 46.2 sec Maximum memory used throughout the entire PROP-calculation: 289.5 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 It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. 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 ... 2419.480 sec (= 40.325 min) Startup calculation ... 16.431 sec (= 0.274 min) 0.7 % SCF iterations ... 1157.340 sec (= 19.289 min) 47.8 % Property integrals ... 1130.174 sec (= 18.836 min) 46.7 % SCF Response ... 68.729 sec (= 1.145 min) 2.8 % Property calculations ... 46.807 sec (= 0.780 min) 1.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 40 minutes 19 seconds 991 msec