***************** * 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 10:30:47 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 9358 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine *********************************** *************************************** 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 1.497562 0.608209 -0.119171 C 1.705370 -0.778038 -0.227915 N 0.545925 -1.562522 -0.130569 C 0.308976 1.347750 0.085644 C -0.803521 0.432361 0.176084 C -0.675675 -0.954712 0.073567 N -2.154986 0.646215 0.361987 C -2.751558 -0.581191 0.361583 N -1.882911 -1.578290 0.189173 C 0.671798 -3.011309 -0.214505 O 2.816270 -1.261036 -0.398091 O 0.294848 2.572700 0.163682 H 1.027793 -3.437141 0.746610 H 2.356349 1.160745 -0.195621 H -3.833974 -0.706592 0.492659 H 1.407886 -3.266588 -0.998496 H -0.322247 -3.430646 -0.450390 H -2.591718 1.562190 0.476217 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201 1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697 2 N 7.0000 0 14.007 1.031649 -2.952739 -0.246740 3 C 6.0000 0 12.011 0.583880 2.546878 0.161844 4 C 6.0000 0 12.011 -1.518435 0.817044 0.332751 5 C 6.0000 0 12.011 -1.276841 -1.804144 0.139021 6 N 7.0000 0 14.007 -4.072333 1.221169 0.684056 7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683293 8 N 7.0000 0 14.007 -3.558186 -2.982536 0.357485 9 C 6.0000 0 12.011 1.269514 -5.690549 -0.405356 10 O 8.0000 0 15.999 5.321979 -2.383013 -0.752283 11 O 8.0000 0 15.999 0.557182 4.861698 0.309314 12 H 1.0000 0 1.008 1.942247 -6.495255 1.410888 13 H 1.0000 0 1.008 4.452854 2.193490 -0.369670 14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930991 15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886884 16 H 1.0000 0 1.008 -0.608959 -6.482981 -0.851114 17 H 1.0000 0 1.008 -4.897637 2.952111 0.899920 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405948138236 0.00000000 0.00000000 N 2 1 0 1.403283327770 115.06919585 0.00000000 C 1 2 3 1.414781521756 130.59982668 0.67187335 C 4 1 2 1.443525541835 108.96899606 359.66857376 C 3 2 1 1.379641642817 119.70717895 359.25133583 N 5 4 1 1.380851586866 131.64436313 180.41099547 C 7 5 4 1.364706489776 106.76879406 179.71066981 N 8 7 5 1.333596353666 112.81498111 0.03279871 C 3 2 1 1.456665038914 118.72573073 180.81551614 O 2 1 3 1.223252119957 122.29682199 179.83083348 O 4 1 2 1.227514575200 122.71803717 179.72365663 H 10 3 2 1.109868179323 111.06463150 78.49625914 H 1 2 3 1.024038937329 113.72053818 180.15991862 H 8 7 5 1.097511150573 122.26658343 179.95769102 H 10 3 2 1.105275893009 109.15564386 319.30329827 H 10 3 2 1.104359866538 108.19093170 198.26752718 H 7 5 4 1.021172626616 124.92837766 359.62128417 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656856939762 0.00000000 0.00000000 N 2 1 0 2.651821177783 115.06919585 0.00000000 C 1 2 3 2.673549615451 130.59982668 0.67187335 C 4 1 2 2.727867941388 108.96899606 359.66857376 C 3 2 1 2.607144867878 119.70717895 359.25133583 N 5 4 1 2.609431330767 131.64436313 180.41099547 C 7 5 4 2.578921518861 106.76879406 179.71066981 N 8 7 5 2.520131881624 112.81498111 0.03279871 C 3 2 1 2.752697992405 118.72573073 180.81551614 O 2 1 3 2.311611499458 122.29682199 179.83083348 O 4 1 2 2.319666372524 122.71803717 179.72365663 H 10 3 2 2.097346903674 111.06463150 78.49625914 H 1 2 3 1.935153142023 113.72053818 180.15991862 H 8 7 5 2.073995503509 122.26658343 179.95769102 H 10 3 2 2.088668740212 109.15564386 319.30329827 H 10 3 2 2.086937701050 108.19093170 198.26752718 H 7 5 4 1.929736599761 124.92837766 359.62128417 --------------------- 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 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 --------------------------------- 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 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 --------------------------------- 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 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 ---------------------------------- 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 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 --------------------------------- 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 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 18 Number of basis functions ... 1062 Number of shells ... 306 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 ... 4788 # of shells in Aux-J ... 1068 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4788 # of shells in Aux-JK ... 1068 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4788 # of shells in Aux-C ... 1068 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 306 => 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 ... 46971 Shell pairs after pre-screening ... 36042 Total number of primitive shell pairs ... 118941 Primitive shell pairs kept ... 66056 la=0 lb=0: 2990 shell pairs la=1 lb=0: 7936 shell pairs la=1 lb=1: 5276 shell pairs la=2 lb=0: 4074 shell pairs la=2 lb=1: 5365 shell pairs la=2 lb=2: 1409 shell pairs la=3 lb=0: 1987 shell pairs la=3 lb=1: 2590 shell pairs la=3 lb=2: 1337 shell pairs la=3 lb=3: 338 shell pairs la=4 lb=0: 811 shell pairs la=4 lb=1: 1050 shell pairs la=4 lb=2: 550 shell pairs la=4 lb=3: 267 shell pairs la=4 lb=4: 62 shell pairs Checking whether 4 symmetric matrices of dimension 1062 fit in memory :Max Core in MB = 4096.00 MB in use = 54.10 MB left = 4041.90 MB needed = 17.23 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.177e-05 Time for diagonalization ... 0.405 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.164 sec Total time needed ... 0.798 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 ... 95859 Total number of batches ... 1507 Average number of points per batch ... 63 Average number of grid points per atom ... 5326 Grids setup in 1.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 14.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 367.0 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 .... 4788 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1062 Nuclear Repulsion ENuc .... 699.1155571409 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 ( 4.1 sec) Making the grid ... done ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 3.5 sec) promolecular density results # of electrons = 85.998296672 EX = -74.971043197 EC = -2.928123126 EX+EC = -77.899166323 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.4 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 9.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 10.6 sec Maximum memory used throughout the entire GUESS-calculation: 221.3 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 -601.7943249428533363 0.00e+00 4.65e-04 4.94e-02 3.01e-01 0.700 63.5 2 -601.9630224674638157 -1.69e-01 3.07e-04 3.78e-02 8.50e-02 0.700 58.0 ***Turning on AO-DIIS*** 3 -602.0085068127116301 -4.55e-02 1.90e-04 2.02e-02 3.45e-02 0.700 55.1 4 -602.0432975083419933 -3.48e-02 4.28e-04 4.80e-02 2.14e-02 0.000 53.6 5 -602.1243326940020779 -8.10e-02 6.98e-05 4.63e-03 8.37e-03 0.000 53.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -602.1251318917977642 -7.99e-04 3.54e-05 2.78e-03 3.28e-03 50.3 *** Restarting incremental Fock matrix formation *** 7 -602.1252045611636277 -7.27e-05 3.15e-05 2.32e-03 4.74e-04 59.0 8 -602.1251537169414405 5.08e-05 9.14e-06 8.45e-04 2.00e-03 47.0 9 -602.1252203721958267 -6.67e-05 6.54e-06 4.95e-04 2.11e-04 45.8 10 -602.1252138748707239 6.50e-06 2.88e-06 2.65e-04 4.99e-04 45.8 11 -602.1252219065208919 -8.03e-06 1.86e-06 1.26e-04 5.62e-05 44.1 12 -602.1252216311722805 2.75e-07 8.37e-07 7.04e-05 1.29e-04 42.8 13 -602.1252220075423338 -3.76e-07 6.46e-07 4.12e-05 2.16e-05 42.5 14 -602.1252218113966137 1.96e-07 3.42e-07 2.88e-05 4.09e-05 41.2 15 -602.1252220304902494 -2.19e-07 2.84e-07 3.13e-05 3.05e-06 39.9 16 -602.1252222679240731 -2.37e-07 2.00e-07 2.15e-05 6.95e-06 38.5 17 -602.1252220663886874 2.02e-07 3.50e-07 4.05e-05 2.39e-06 38.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -602.12522182715725 Eh -16384.66027 eV Components: Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV Electronic Energy : -1301.24077896801282 Eh -35408.56173 eV One Electron Energy: -2205.42463349039508 Eh -60012.65526 eV Two Electron Energy: 904.18385452238238 Eh 24604.09353 eV Virial components: Potential Energy : -1201.69058138054879 Eh -32699.66314 eV Kinetic Energy : 599.56535955339166 Eh 16315.00287 eV Virial Ratio : 2.00426952997363 DFT components: N(Alpha) : 43.000044475814 electrons N(Beta) : 43.000044475814 electrons N(Total) : 86.000088951627 electrons E(X) : -76.888315504039 Eh E(C) : -2.941349389899 Eh E(XC) : -79.829664893938 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0154e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0463e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4973e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2807e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3895e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.2135e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.868233 -513.4307 1 2.0000 -18.865015 -513.3432 2 2.0000 -14.192727 -386.2037 3 2.0000 -14.172769 -385.6606 4 2.0000 -14.159926 -385.3112 5 2.0000 -14.120218 -384.2307 6 2.0000 -10.132183 -275.7107 7 2.0000 -10.111768 -275.1552 8 2.0000 -10.083684 -274.3910 9 2.0000 -10.078867 -274.2599 10 2.0000 -10.044640 -273.3286 11 2.0000 -10.038370 -273.1579 12 2.0000 -1.007566 -27.4173 13 2.0000 -0.984094 -26.7786 14 2.0000 -0.974906 -26.5285 15 2.0000 -0.913969 -24.8704 16 2.0000 -0.871461 -23.7137 17 2.0000 -0.841237 -22.8912 18 2.0000 -0.734780 -19.9944 19 2.0000 -0.677306 -18.4304 20 2.0000 -0.637404 -17.3446 21 2.0000 -0.612601 -16.6697 22 2.0000 -0.591208 -16.0876 23 2.0000 -0.553703 -15.0670 24 2.0000 -0.521200 -14.1826 25 2.0000 -0.482380 -13.1262 26 2.0000 -0.460720 -12.5368 27 2.0000 -0.457574 -12.4512 28 2.0000 -0.424333 -11.5467 29 2.0000 -0.421365 -11.4659 30 2.0000 -0.418919 -11.3994 31 2.0000 -0.398223 -10.8362 32 2.0000 -0.396595 -10.7919 33 2.0000 -0.385160 -10.4807 34 2.0000 -0.369053 -10.0425 35 2.0000 -0.356982 -9.7140 36 2.0000 -0.312472 -8.5028 37 2.0000 -0.280404 -7.6302 38 2.0000 -0.270341 -7.3564 39 2.0000 -0.258801 -7.0423 40 2.0000 -0.257680 -7.0118 41 2.0000 -0.232655 -6.3309 42 2.0000 -0.208567 -5.6754 43 0.0000 -0.076190 -2.0732 44 0.0000 -0.024799 -0.6748 45 0.0000 -0.022935 -0.6241 46 0.0000 -0.017293 -0.4706 47 0.0000 -0.002043 -0.0556 48 0.0000 0.009506 0.2587 49 0.0000 0.016480 0.4484 50 0.0000 0.030923 0.8415 51 0.0000 0.031213 0.8493 52 0.0000 0.044626 1.2143 53 0.0000 0.053186 1.4473 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.368935 1 C : 0.613330 2 N : -0.293462 3 C : 0.473139 4 C : -0.056781 5 C : 0.325902 6 N : -0.246147 7 C : 0.192449 8 N : -0.416246 9 C : -0.219230 10 O : -0.473762 11 O : -0.483249 12 H : 0.126409 13 H : 0.218650 14 H : 0.117132 15 H : 0.130309 16 H : 0.109749 17 H : 0.250741 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.510085 s : 3.510085 pz : 1.551999 p : 3.772926 px : 1.146372 py : 1.074555 dz2 : 0.007450 d : 0.079233 dxz : 0.009757 dyz : 0.013745 dx2y2 : 0.014329 dxy : 0.033952 f0 : 0.001068 f : 0.006155 f+1 : 0.000887 f-1 : 0.000948 f+2 : 0.000582 f-2 : 0.000465 f+3 : 0.001128 f-3 : 0.001078 g0 : 0.000021 g : 0.000535 g+1 : 0.000019 g-1 : 0.000033 g+2 : 0.000038 g-2 : 0.000040 g+3 : 0.000010 g-3 : 0.000075 g+4 : 0.000151 g-4 : 0.000150 1 C s : 3.013081 s : 3.013081 pz : 0.823214 p : 2.170895 px : 0.690349 py : 0.657332 dz2 : 0.013412 d : 0.186226 dxz : 0.057011 dyz : 0.037017 dx2y2 : 0.039260 dxy : 0.039527 f0 : 0.002088 f : 0.014970 f+1 : 0.001000 f-1 : 0.000582 f+2 : 0.002317 f-2 : 0.002285 f+3 : 0.005125 f-3 : 0.001573 g0 : 0.000064 g : 0.001498 g+1 : 0.000163 g-1 : 0.000108 g+2 : 0.000098 g-2 : 0.000098 g+3 : 0.000047 g-3 : 0.000196 g+4 : 0.000393 g-4 : 0.000329 2 N s : 3.548954 s : 3.548954 pz : 1.515823 p : 3.616645 px : 1.026393 py : 1.074429 dz2 : 0.008335 d : 0.118952 dxz : 0.020860 dyz : 0.022578 dx2y2 : 0.037327 dxy : 0.029852 f0 : 0.001299 f : 0.008270 f+1 : 0.000988 f-1 : 0.000830 f+2 : 0.000717 f-2 : 0.000741 f+3 : 0.002047 f-3 : 0.001649 g0 : 0.000030 g : 0.000640 g+1 : 0.000042 g-1 : 0.000041 g+2 : 0.000038 g-2 : 0.000051 g+3 : 0.000012 g-3 : 0.000093 g+4 : 0.000162 g-4 : 0.000171 3 C s : 3.082183 s : 3.082183 pz : 0.803572 p : 2.265073 px : 0.754208 py : 0.707293 dz2 : 0.012018 d : 0.165148 dxz : 0.023732 dyz : 0.053753 dx2y2 : 0.038308 dxy : 0.037337 f0 : 0.001811 f : 0.013107 f+1 : 0.000758 f-1 : 0.000932 f+2 : 0.002063 f-2 : 0.001593 f+3 : 0.004294 f-3 : 0.001656 g0 : 0.000048 g : 0.001350 g+1 : 0.000056 g-1 : 0.000177 g+2 : 0.000078 g-2 : 0.000090 g+3 : 0.000020 g-3 : 0.000196 g+4 : 0.000302 g-4 : 0.000383 4 C s : 3.311352 s : 3.311352 pz : 1.100093 p : 2.655752 px : 0.698785 py : 0.856874 dz2 : 0.006703 d : 0.075223 dxz : 0.039904 dyz : 0.021742 dx2y2 : -0.000713 dxy : 0.007587 f0 : 0.002258 f : 0.013635 f+1 : 0.001254 f-1 : 0.001053 f+2 : 0.001987 f-2 : 0.000806 f+3 : 0.002873 f-3 : 0.003402 g0 : 0.000039 g : 0.000820 g+1 : 0.000078 g-1 : 0.000050 g+2 : 0.000066 g-2 : 0.000038 g+3 : 0.000064 g-3 : 0.000091 g+4 : 0.000190 g-4 : 0.000203 5 C s : 3.136021 s : 3.136021 pz : 0.938199 p : 2.406912 px : 0.709669 py : 0.759044 dz2 : 0.006798 d : 0.115236 dxz : 0.044335 dyz : 0.028916 dx2y2 : -0.001263 dxy : 0.036450 f0 : 0.002289 f : 0.014911 f+1 : 0.001104 f-1 : 0.000879 f+2 : 0.002058 f-2 : 0.001485 f+3 : 0.005536 f-3 : 0.001561 g0 : 0.000048 g : 0.001018 g+1 : 0.000110 g-1 : 0.000072 g+2 : 0.000074 g-2 : 0.000055 g+3 : 0.000022 g-3 : 0.000153 g+4 : 0.000269 g-4 : 0.000216 6 N s : 3.436093 s : 3.436093 pz : 1.468730 p : 3.713879 px : 1.105897 py : 1.139252 dz2 : 0.006449 d : 0.087562 dxz : 0.027514 dyz : 0.009966 dx2y2 : 0.022274 dxy : 0.021359 f0 : 0.001140 f : 0.007951 f+1 : 0.001060 f-1 : 0.001094 f+2 : 0.000995 f-2 : 0.000567 f+3 : 0.001293 f-3 : 0.001802 g0 : 0.000027 g : 0.000662 g+1 : 0.000047 g-1 : 0.000039 g+2 : 0.000051 g-2 : 0.000041 g+3 : 0.000081 g-3 : 0.000013 g+4 : 0.000156 g-4 : 0.000207 7 C s : 3.085882 s : 3.085882 pz : 0.931783 p : 2.585533 px : 0.957451 py : 0.696299 dz2 : 0.004063 d : 0.124432 dxz : 0.014902 dyz : 0.039561 dx2y2 : 0.055243 dxy : 0.010663 f0 : 0.001805 f : 0.010825 f+1 : 0.001135 f-1 : 0.000321 f+2 : 0.000612 f-2 : 0.002253 f+3 : 0.001363 f-3 : 0.003335 g0 : 0.000031 g : 0.000880 g+1 : 0.000052 g-1 : 0.000106 g+2 : 0.000053 g-2 : 0.000065 g+3 : 0.000106 g-3 : 0.000033 g+4 : 0.000211 g-4 : 0.000222 8 N s : 3.651755 s : 3.651755 pz : 1.209792 p : 3.683455 px : 1.039661 py : 1.434003 dz2 : 0.008951 d : 0.072458 dxz : 0.015229 dyz : 0.014063 dx2y2 : 0.011480 dxy : 0.022734 f0 : 0.001012 f : 0.008005 f+1 : 0.000960 f-1 : 0.000683 f+2 : 0.000318 f-2 : 0.001274 f+3 : 0.001834 f-3 : 0.001925 g0 : 0.000038 g : 0.000572 g+1 : 0.000040 g-1 : 0.000053 g+2 : 0.000019 g-2 : 0.000068 g+3 : 0.000038 g-3 : 0.000056 g+4 : 0.000127 g-4 : 0.000131 9 C s : 3.236998 s : 3.236998 pz : 1.058101 p : 2.879502 px : 1.042614 py : 0.778788 dz2 : 0.015453 d : 0.096098 dxz : 0.016618 dyz : 0.028056 dx2y2 : 0.021533 dxy : 0.014437 f0 : 0.000858 f : 0.006150 f+1 : 0.000332 f-1 : 0.000847 f+2 : 0.001508 f-2 : 0.000497 f+3 : 0.001336 f-3 : 0.000772 g0 : 0.000042 g : 0.000482 g+1 : 0.000043 g-1 : 0.000070 g+2 : 0.000071 g-2 : 0.000035 g+3 : 0.000014 g-3 : 0.000057 g+4 : 0.000063 g-4 : 0.000087 10 O s : 3.774241 s : 3.774241 pz : 1.476880 p : 4.650752 px : 1.448863 py : 1.725009 dz2 : 0.005409 d : 0.043988 dxz : 0.012581 dyz : 0.002853 dx2y2 : 0.011402 dxy : 0.011744 f0 : 0.000431 f : 0.004403 f+1 : 0.000678 f-1 : 0.000171 f+2 : 0.000427 f-2 : 0.000470 f+3 : 0.000924 f-3 : 0.001302 g0 : 0.000029 g : 0.000377 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000031 g-2 : 0.000035 g+3 : 0.000012 g-3 : 0.000049 g+4 : 0.000060 g-4 : 0.000097 11 O s : 3.787938 s : 3.787938 pz : 1.457801 p : 4.646904 px : 1.807782 py : 1.381321 dz2 : 0.005429 d : 0.043836 dxz : 0.000400 dyz : 0.014413 dx2y2 : 0.014835 dxy : 0.008759 f0 : 0.000411 f : 0.004209 f+1 : 0.000050 f-1 : 0.000775 f+2 : 0.000768 f-2 : 0.000033 f+3 : 0.000824 f-3 : 0.001347 g0 : 0.000026 g : 0.000362 g+1 : 0.000000 g-1 : 0.000063 g+2 : 0.000056 g-2 : 0.000009 g+3 : 0.000002 g-3 : 0.000049 g+4 : 0.000097 g-4 : 0.000060 12 H s : 0.830818 s : 0.830818 pz : 0.013116 p : 0.037834 px : 0.015236 py : 0.009483 dz2 : 0.001434 d : 0.004850 dxz : 0.001331 dyz : 0.001088 dx2y2 : 0.000651 dxy : 0.000347 f0 : 0.000009 f : 0.000089 f+1 : 0.000025 f-1 : 0.000035 f+2 : 0.000003 f-2 : 0.000015 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.714077 s : 0.714077 pz : 0.025243 p : 0.060608 px : 0.020373 py : 0.014992 dz2 : 0.000461 d : 0.006498 dxz : 0.001926 dyz : 0.000872 dx2y2 : 0.001829 dxy : 0.001410 f0 : 0.000011 f : 0.000167 f+1 : 0.000040 f-1 : 0.000016 f+2 : 0.000003 f-2 : 0.000014 f+3 : 0.000006 f-3 : 0.000077 14 H s : 0.836782 s : 0.836782 pz : 0.015984 p : 0.041596 px : 0.019255 py : 0.006357 dz2 : 0.000595 d : 0.004412 dxz : 0.001180 dyz : 0.000073 dx2y2 : 0.001352 dxy : 0.001212 f0 : 0.000002 f : 0.000078 f+1 : 0.000028 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000046 f-3 : 0.000000 15 H s : 0.823714 s : 0.823714 pz : 0.013431 p : 0.040716 px : 0.016985 py : 0.010301 dz2 : 0.001487 d : 0.005168 dxz : 0.001119 dyz : 0.000736 dx2y2 : 0.000883 dxy : 0.000943 f0 : 0.000005 f : 0.000092 f+1 : 0.000032 f-1 : 0.000004 f+2 : 0.000026 f-2 : 0.000017 f+3 : 0.000004 f-3 : 0.000005 16 H s : 0.842192 s : 0.842192 pz : 0.014769 p : 0.042561 px : 0.016469 py : 0.011323 dz2 : 0.000624 d : 0.005405 dxz : 0.001579 dyz : 0.000272 dx2y2 : 0.001354 dxy : 0.001577 f0 : 0.000008 f : 0.000093 f+1 : 0.000018 f-1 : 0.000003 f+2 : 0.000008 f-2 : 0.000007 f+3 : 0.000007 f-3 : 0.000042 17 H s : 0.683152 s : 0.683152 pz : 0.026011 p : 0.060216 px : 0.014097 py : 0.020108 dz2 : 0.000554 d : 0.005739 dxz : 0.000446 dyz : 0.001944 dx2y2 : 0.001486 dxy : 0.001310 f0 : 0.000013 f : 0.000152 f+1 : 0.000010 f-1 : 0.000045 f+2 : 0.000006 f-2 : 0.000008 f+3 : 0.000074 f-3 : -0.000003 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.441485 1 C : -0.573255 2 N : 0.219254 3 C : -0.516156 4 C : -0.125243 5 C : -0.280697 6 N : 0.443631 7 C : -0.078869 8 N : 0.229639 9 C : 0.225985 10 O : 0.245676 11 O : 0.229200 12 H : -0.044215 13 H : -0.131666 14 H : -0.064126 15 H : -0.048551 16 H : -0.052939 17 H : -0.119155 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.688377 s : 2.688377 pz : 1.212089 p : 3.423299 px : 1.109444 py : 1.101766 dz2 : 0.044900 d : 0.408699 dxz : 0.035956 dyz : 0.059212 dx2y2 : 0.123965 dxy : 0.144666 f0 : 0.002921 f : 0.035738 f+1 : 0.003218 f-1 : 0.003450 f+2 : 0.004177 f-2 : 0.003229 f+3 : 0.011337 f-3 : 0.007407 g0 : 0.000145 g : 0.002403 g+1 : 0.000172 g-1 : 0.000274 g+2 : 0.000266 g-2 : 0.000375 g+3 : 0.000111 g-3 : 0.000221 g+4 : 0.000398 g-4 : 0.000440 1 C s : 2.531275 s : 2.531275 pz : 0.742748 p : 2.603761 px : 0.975484 py : 0.885529 dz2 : 0.102765 d : 1.231388 dxz : 0.218158 dyz : 0.161285 dx2y2 : 0.377002 dxy : 0.372179 f0 : 0.009932 f : 0.192112 f+1 : 0.015171 f-1 : 0.010261 f+2 : 0.025504 f-2 : 0.026600 f+3 : 0.066265 f-3 : 0.038379 g0 : 0.000918 g : 0.014719 g+1 : 0.002291 g-1 : 0.001301 g+2 : 0.001606 g-2 : 0.001651 g+3 : 0.000448 g-3 : 0.001053 g+4 : 0.003090 g-4 : 0.002361 2 N s : 2.700289 s : 2.700289 pz : 1.236506 p : 3.457312 px : 1.127263 py : 1.093543 dz2 : 0.048298 d : 0.570443 dxz : 0.083804 dyz : 0.088909 dx2y2 : 0.160998 dxy : 0.188435 f0 : 0.004680 f : 0.049752 f+1 : 0.003935 f-1 : 0.003194 f+2 : 0.006073 f-2 : 0.006521 f+3 : 0.017913 f-3 : 0.007436 g0 : 0.000142 g : 0.002950 g+1 : 0.000343 g-1 : 0.000330 g+2 : 0.000294 g-2 : 0.000340 g+3 : 0.000097 g-3 : 0.000329 g+4 : 0.000520 g-4 : 0.000555 3 C s : 2.551188 s : 2.551188 pz : 0.728830 p : 2.633745 px : 0.891315 py : 1.013600 dz2 : 0.090784 d : 1.154625 dxz : 0.117105 dyz : 0.230856 dx2y2 : 0.291270 dxy : 0.424610 f0 : 0.009082 f : 0.163323 f+1 : 0.007086 f-1 : 0.015659 f+2 : 0.025054 f-2 : 0.016032 f+3 : 0.059280 f-3 : 0.031131 g0 : 0.000663 g : 0.013275 g+1 : 0.000603 g-1 : 0.002544 g+2 : 0.001320 g-2 : 0.001488 g+3 : 0.000188 g-3 : 0.001067 g+4 : 0.002230 g-4 : 0.003172 4 C s : 2.526525 s : 2.526525 pz : 0.881958 p : 2.747873 px : 0.889625 py : 0.976291 dz2 : 0.074650 d : 0.742416 dxz : 0.132211 dyz : 0.090076 dx2y2 : 0.234311 dxy : 0.211167 f0 : 0.007129 f : 0.102440 f+1 : 0.009466 f-1 : 0.005763 f+2 : 0.020356 f-2 : 0.006353 f+3 : 0.029687 f-3 : 0.023686 g0 : 0.000348 g : 0.005988 g+1 : 0.000816 g-1 : 0.000429 g+2 : 0.000786 g-2 : 0.000442 g+3 : 0.000491 g-3 : 0.000291 g+4 : 0.001091 g-4 : 0.001294 5 C s : 2.516122 s : 2.516122 pz : 0.791130 p : 2.670145 px : 0.913986 py : 0.965030 dz2 : 0.087739 d : 0.951160 dxz : 0.174929 dyz : 0.130340 dx2y2 : 0.269083 dxy : 0.289069 f0 : 0.007646 f : 0.135163 f+1 : 0.011872 f-1 : 0.007170 f+2 : 0.019714 f-2 : 0.017394 f+3 : 0.047166 f-3 : 0.024201 g0 : 0.000484 g : 0.008106 g+1 : 0.001205 g-1 : 0.000721 g+2 : 0.000875 g-2 : 0.000890 g+3 : 0.000230 g-3 : 0.000599 g+4 : 0.001744 g-4 : 0.001359 6 N s : 2.667315 s : 2.667315 pz : 1.153227 p : 3.359358 px : 1.090913 py : 1.115218 dz2 : 0.040355 d : 0.480050 dxz : 0.099652 dyz : 0.044350 dx2y2 : 0.140051 dxy : 0.155641 f0 : 0.002587 f : 0.046691 f+1 : 0.003363 f-1 : 0.003712 f+2 : 0.008439 f-2 : 0.004860 f+3 : 0.007804 f-3 : 0.015928 g0 : 0.000133 g : 0.002956 g+1 : 0.000400 g-1 : 0.000300 g+2 : 0.000398 g-2 : 0.000327 g+3 : 0.000164 g-3 : 0.000134 g+4 : 0.000565 g-4 : 0.000536 7 C s : 2.548248 s : 2.548248 pz : 0.775434 p : 2.640796 px : 0.969414 py : 0.895947 dz2 : 0.065447 d : 0.766776 dxz : 0.049287 dyz : 0.161557 dx2y2 : 0.293476 dxy : 0.197008 f0 : 0.006352 f : 0.115792 f+1 : 0.007529 f-1 : 0.008766 f+2 : 0.006069 f-2 : 0.023750 f+3 : 0.029560 f-3 : 0.033767 g0 : 0.000373 g : 0.007258 g+1 : 0.000431 g-1 : 0.001301 g+2 : 0.000759 g-2 : 0.001006 g+3 : 0.000456 g-3 : 0.000198 g+4 : 0.001270 g-4 : 0.001463 8 N s : 2.873914 s : 2.873914 pz : 1.045017 p : 3.482155 px : 1.097317 py : 1.339821 dz2 : 0.036706 d : 0.364991 dxz : 0.079658 dyz : 0.026956 dx2y2 : 0.102350 dxy : 0.119321 f0 : 0.002730 f : 0.046670 f+1 : 0.003282 f-1 : 0.002790 f+2 : 0.002145 f-2 : 0.009662 f+3 : 0.014045 f-3 : 0.012017 g0 : 0.000155 g : 0.002632 g+1 : 0.000378 g-1 : 0.000140 g+2 : 0.000157 g-2 : 0.000298 g+3 : 0.000199 g-3 : 0.000173 g+4 : 0.000564 g-4 : 0.000567 9 C s : 2.488440 s : 2.488440 pz : 0.967703 p : 2.725667 px : 0.977814 py : 0.780150 dz2 : 0.073703 d : 0.488412 dxz : 0.068418 dyz : 0.127315 dx2y2 : 0.121441 dxy : 0.097534 f0 : 0.007671 f : 0.068967 f+1 : 0.005950 f-1 : 0.010987 f+2 : 0.012729 f-2 : 0.005468 f+3 : 0.011474 f-3 : 0.014689 g0 : 0.000144 g : 0.002529 g+1 : 0.000041 g-1 : 0.000495 g+2 : 0.000271 g-2 : 0.000211 g+3 : 0.000048 g-3 : 0.000384 g+4 : 0.000388 g-4 : 0.000546 10 O s : 3.236708 s : 3.236708 pz : 1.342841 p : 4.348842 px : 1.476065 py : 1.529936 dz2 : 0.016629 d : 0.147919 dxz : 0.032315 dyz : 0.007840 dx2y2 : 0.045361 dxy : 0.045773 f0 : 0.001707 f : 0.018977 f+1 : 0.002474 f-1 : 0.000714 f+2 : 0.001767 f-2 : 0.001916 f+3 : 0.005617 f-3 : 0.004782 g0 : 0.000113 g : 0.001877 g+1 : 0.000218 g-1 : 0.000048 g+2 : 0.000137 g-2 : 0.000148 g+3 : 0.000083 g-3 : 0.000220 g+4 : 0.000500 g-4 : 0.000410 11 O s : 3.249424 s : 3.249424 pz : 1.323567 p : 4.354085 px : 1.559848 py : 1.470669 dz2 : 0.015928 d : 0.146891 dxz : 0.000741 dyz : 0.035335 dx2y2 : 0.045405 dxy : 0.049481 f0 : 0.001632 f : 0.018581 f+1 : 0.000378 f-1 : 0.002695 f+2 : 0.002862 f-2 : 0.000163 f+3 : 0.006206 f-3 : 0.004645 g0 : 0.000096 g : 0.001818 g+1 : 0.000004 g-1 : 0.000251 g+2 : 0.000210 g-2 : 0.000076 g+3 : 0.000024 g-3 : 0.000205 g+4 : 0.000398 g-4 : 0.000555 12 H s : 0.756363 s : 0.756363 pz : 0.103301 p : 0.224496 px : 0.068639 py : 0.052555 dz2 : 0.019662 d : 0.061753 dxz : 0.017680 dyz : 0.013841 dx2y2 : 0.006292 dxy : 0.004278 f0 : 0.000421 f : 0.001602 f+1 : 0.000310 f-1 : 0.000306 f+2 : 0.000283 f-2 : 0.000210 f+3 : 0.000041 f-3 : 0.000030 13 H s : 0.673601 s : 0.673601 pz : 0.102332 p : 0.332048 px : 0.137355 py : 0.092361 dz2 : 0.010126 d : 0.120842 dxz : 0.031487 dyz : 0.013358 dx2y2 : 0.034260 dxy : 0.031611 f0 : 0.000734 f : 0.005174 f+1 : 0.000494 f-1 : 0.000247 f+2 : 0.000232 f-2 : 0.001063 f+3 : 0.001337 f-3 : 0.001067 14 H s : 0.786766 s : 0.786766 pz : 0.064590 p : 0.215987 px : 0.112372 py : 0.039026 dz2 : 0.005841 d : 0.059708 dxz : 0.019341 dyz : 0.000705 dx2y2 : 0.016984 dxy : 0.016837 f0 : 0.000196 f : 0.001665 f+1 : 0.000232 f-1 : 0.000028 f+2 : 0.000343 f-2 : 0.000048 f+3 : 0.000397 f-3 : 0.000421 15 H s : 0.749559 s : 0.749559 pz : 0.091880 p : 0.234190 px : 0.091737 py : 0.050574 dz2 : 0.019513 d : 0.063161 dxz : 0.014454 dyz : 0.009343 dx2y2 : 0.010602 dxy : 0.009248 f0 : 0.000319 f : 0.001641 f+1 : 0.000395 f-1 : 0.000089 f+2 : 0.000294 f-2 : 0.000298 f+3 : 0.000159 f-3 : 0.000087 16 H s : 0.748747 s : 0.748747 pz : 0.068662 p : 0.239194 px : 0.114576 py : 0.055956 dz2 : 0.006983 d : 0.063350 dxz : 0.019674 dyz : 0.003315 dx2y2 : 0.017218 dxy : 0.016160 f0 : 0.000175 f : 0.001648 f+1 : 0.000265 f-1 : 0.000060 f+2 : 0.000237 f-2 : 0.000179 f+3 : 0.000418 f-3 : 0.000312 17 H s : 0.676680 s : 0.676680 pz : 0.103929 p : 0.323166 px : 0.078296 py : 0.140941 dz2 : 0.010167 d : 0.114237 dxz : 0.007801 dyz : 0.034801 dx2y2 : 0.031027 dxy : 0.030440 f0 : 0.000683 f : 0.005072 f+1 : 0.000198 f-1 : 0.000582 f+2 : 0.000526 f-2 : 0.000730 f+3 : 0.001036 f-3 : 0.001318 ***************************** * 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 7.3689 7.0000 -0.3689 3.1084 3.1084 -0.0000 1 C 5.3867 6.0000 0.6133 4.0038 4.0038 -0.0000 2 N 7.2935 7.0000 -0.2935 3.2853 3.2853 -0.0000 3 C 5.5269 6.0000 0.4731 4.0325 4.0325 0.0000 4 C 6.0568 6.0000 -0.0568 3.5651 3.5651 0.0000 5 C 5.6741 6.0000 0.3259 3.8206 3.8206 0.0000 6 N 7.2461 7.0000 -0.2461 3.2668 3.2668 0.0000 7 C 5.8076 6.0000 0.1924 3.9833 3.9833 0.0000 8 N 7.4162 7.0000 -0.4162 2.9815 2.9815 0.0000 9 C 6.2192 6.0000 -0.2192 3.9646 3.9646 0.0000 10 O 8.4738 8.0000 -0.4738 2.0767 2.0767 -0.0000 11 O 8.4832 8.0000 -0.4832 2.0614 2.0614 0.0000 12 H 0.8736 1.0000 0.1264 0.9950 0.9950 -0.0000 13 H 0.7813 1.0000 0.2187 1.0344 1.0344 -0.0000 14 H 0.8829 1.0000 0.1171 1.0201 1.0201 -0.0000 15 H 0.8697 1.0000 0.1303 1.0057 1.0057 0.0000 16 H 0.8903 1.0000 0.1097 1.0152 1.0152 -0.0000 17 H 0.7493 1.0000 0.2507 0.9890 0.9890 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0413 B( 0-N , 3-C ) : 1.0283 B( 0-N , 13-H ) : 0.9566 B( 1-C , 2-N ) : 1.0680 B( 1-C , 10-O ) : 1.8848 B( 2-N , 5-C ) : 1.0527 B( 2-N , 9-C ) : 1.0299 B( 3-C , 4-C ) : 1.1186 B( 3-C , 11-O ) : 1.8613 B( 4-C , 5-C ) : 1.3500 B( 4-C , 6-N ) : 1.0293 B( 5-C , 8-N ) : 1.3518 B( 6-N , 7-C ) : 1.2714 B( 6-N , 17-H ) : 0.9242 B( 7-C , 8-N ) : 1.5073 B( 7-C , 14-H ) : 0.9920 B( 9-C , 12-H ) : 0.9563 B( 9-C , 15-H ) : 0.9615 B( 9-C , 16-H ) : 0.9738 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 14 min 18 sec Total time .... 858.376 sec Sum of individual times .... 820.836 sec ( 95.6%) SCF preparation .... 0.442 sec ( 0.1%) Fock matrix formation .... 806.707 sec ( 94.0%) Startup .... 0.585 sec ( 0.1% of F) Split-RI-J .... 539.739 sec ( 66.9% of F) XC integration .... 301.748 sec ( 37.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 21.536 sec ( 7.1% of XC) Density eval. .... 116.492 sec ( 38.6% of XC) XC-Functional eval. .... 2.178 sec ( 0.7% of XC) XC-Potential eval. .... 160.140 sec ( 53.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.806 sec ( 0.1%) Total Energy calculation .... 0.145 sec ( 0.0%) Population analysis .... 0.566 sec ( 0.1%) Orbital Transformation .... 1.524 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.668 sec ( 0.7%) SOSCF solution .... 4.979 sec ( 0.6%) Finished LeanSCF after 858.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 402.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ( 18 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0150, -0.6392, 0.0409) 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 ( 0.6 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.4 sec) DFT XC-terms ... done (421.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 43 NV=1019 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.5 sec) Recalculating density on grid ... done ( 9.8 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done ( 94.2 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (871.4 sec) Property integrals calculated in 871.6 sec Maximum memory used throughout the entire PROPINT-calculation: 515.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -602.125221827157 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ... 0.014960 -0.639247 0.040942 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 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 ... 1062 Dimension of the CPSCF-problem ... 43817 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 = 1.3920e-01 ( 23.1 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.0419e-03 ( 21.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.9517e-05 ( 18.9 sec 3/ 3 done) CP-SCF equations solved in 63.0 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 276.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ... 0.014960 -0.639247 0.040942 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 ( 18 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 : -602.1252218271572474 Eh Basis : AO X Y Z Electronic contribution: 0.255165273 5.445247095 0.244932841 Nuclear contribution : -1.844930443 -5.685510231 -0.058291073 ----------------------------------------- Total Dipole Moment : -1.589765170 -0.240263136 0.186641767 ----------------------------------------- Magnitude (a.u.) : 1.618615093 Magnitude (Debye) : 4.114192606 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.045548 0.034839 0.019815 Rotational constants in MHz : 1365.493808 1044.449629 594.047133 Dipole components along the rotational axes: x,y,z [a.u.] : 1.358019 -0.880724 -0.004863 x,y,z [Debye]: 3.451811 -2.238623 -0.012362 Dipole moment calculation done in 0.2 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 35.2 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) : 330.613 -3.457 -3.378 -4.757 334.306 2.910 -4.715 2.583 303.201 Paramagnetic contribution to the shielding tensor (ppm): -275.938 -39.409 7.481 -49.868 -269.855 1.203 7.197 0.279 -197.383 Total shielding tensor (ppm): 54.675 -42.866 4.103 -54.626 64.450 4.113 2.483 2.863 105.818 Diagonalized sT*s matrix: sDSO 328.383 302.473 337.264 iso= 322.707 sPSO -317.806 -196.472 -228.900 iso= -247.726 --------------- --------------- --------------- Total 10.578 106.002 108.364 iso= 74.981 Orientation: X 0.7068669 0.1346019 -0.6944218 Y 0.7061232 -0.0765627 0.7039376 Z -0.0415845 0.9879375 0.1491651 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.746 -3.271 -4.844 -1.699 256.259 3.033 -8.117 2.943 218.094 Paramagnetic contribution to the shielding tensor (ppm): -212.306 -40.436 3.836 -33.616 -295.239 -4.377 7.395 -2.432 -151.742 Total shielding tensor (ppm): 51.440 -43.707 -1.008 -35.315 -38.979 -1.345 -0.722 0.511 66.352 Diagonalized sT*s matrix: sDSO 256.685 222.687 258.728 iso= 246.033 sPSO -300.168 -158.022 -201.097 iso= -219.762 --------------- --------------- --------------- Total -43.483 64.665 57.631 iso= 26.271 Orientation: X 0.6066251 -0.4036268 -0.6849025 Y 0.7937946 0.2603409 0.5496478 Z -0.0435445 -0.8771020 0.4783261 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 335.914 -0.827 -5.473 -3.310 331.181 2.858 -4.794 -2.510 293.302 Paramagnetic contribution to the shielding tensor (ppm): -221.885 39.329 12.401 32.284 -277.715 -12.526 12.995 -10.364 -136.069 Total shielding tensor (ppm): 114.029 38.502 6.928 28.974 53.466 -9.668 8.202 -12.874 157.232 Diagonalized sT*s matrix: sDSO 333.695 333.780 292.921 iso= 320.132 sPSO -296.685 -204.954 -134.030 iso= -211.890 --------------- --------------- --------------- Total 37.010 128.826 158.891 iso= 108.242 Orientation: X -0.4329933 0.8935922 0.1183627 Y 0.8934167 0.4428783 -0.0752697 Z 0.1196807 -0.0731560 0.9901135 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 255.120 -0.599 -4.211 -0.868 264.127 2.842 -4.561 2.030 224.071 Paramagnetic contribution to the shielding tensor (ppm): -316.396 10.669 23.944 13.717 -207.803 -6.163 25.107 -2.976 -144.922 Total shielding tensor (ppm): -61.276 10.071 19.733 12.849 56.323 -3.321 20.546 -0.946 79.149 Diagonalized sT*s matrix: sDSO 264.313 255.588 223.417 iso= 247.773 sPSO -211.222 -316.432 -141.468 iso= -223.040 --------------- --------------- --------------- Total 53.092 -60.844 81.949 iso= 24.732 Orientation: X -0.0904420 -0.9838142 0.1546925 Y 0.9954950 -0.0937464 -0.0141860 Z 0.0284583 0.1527126 0.9878608 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.251 2.338 -3.015 4.360 259.475 -0.086 -2.992 -0.122 244.966 Paramagnetic contribution to the shielding tensor (ppm): -241.274 1.621 16.329 -1.176 -214.279 -5.420 16.274 -5.933 -117.557 Total shielding tensor (ppm): 27.977 3.960 13.314 3.184 45.196 -5.506 13.282 -6.055 127.409 Diagonalized sT*s matrix: sDSO 267.815 261.257 244.620 iso= 257.897 sPSO -242.524 -215.452 -115.134 iso= -191.037 --------------- --------------- --------------- Total 25.291 45.805 129.486 iso= 66.861 Orientation: X -0.9683524 0.2145250 0.1275645 Y 0.2078383 0.9760830 -0.0637600 Z 0.1381916 0.0352293 0.9897787 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.677 -0.709 -4.979 -4.161 256.390 2.211 -2.183 0.585 234.982 Paramagnetic contribution to the shielding tensor (ppm): -294.218 25.054 23.295 -3.075 -249.154 -6.910 20.895 -6.560 -138.838 Total shielding tensor (ppm): -28.541 24.346 18.317 -7.236 7.236 -4.700 18.712 -5.975 96.144 Diagonalized sT*s matrix: sDSO 257.725 264.746 234.578 iso= 252.350 sPSO -256.835 -289.779 -135.597 iso= -227.403 --------------- --------------- --------------- Total 0.890 -25.032 98.981 iso= 24.946 Orientation: X 0.6266812 -0.7639516 0.1537813 Y 0.7759052 0.6300347 -0.0320529 Z -0.0724007 0.1394067 0.9875849 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 333.534 1.465 -1.197 3.075 330.554 -0.183 -1.333 0.547 323.870 Paramagnetic contribution to the shielding tensor (ppm): -279.451 56.443 19.613 59.210 -286.432 -15.538 18.962 -16.455 -157.368 Total shielding tensor (ppm): 54.083 57.907 18.416 62.285 44.122 -15.721 17.629 -15.908 166.502 Diagonalized sT*s matrix: sDSO 329.763 334.516 323.679 iso= 329.319 sPSO -344.045 -225.278 -153.929 iso= -241.084 --------------- --------------- --------------- Total -14.281 109.238 169.750 iso= 88.236 Orientation: X -0.6569895 0.7447605 0.1170330 Y 0.7427538 0.6660246 -0.0687615 Z 0.1291577 -0.0417511 0.9907447 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.775 1.231 -1.859 0.939 268.078 1.188 -0.770 1.591 246.708 Paramagnetic contribution to the shielding tensor (ppm): -269.622 -38.574 14.438 -13.736 -238.646 -4.434 14.853 -1.510 -141.469 Total shielding tensor (ppm): -9.847 -37.342 12.579 -12.798 29.432 -3.246 14.083 0.081 105.238 Diagonalized sT*s matrix: sDSO 259.846 268.233 246.482 iso= 258.187 sPSO -269.567 -240.720 -139.450 iso= -216.579 --------------- --------------- --------------- Total -9.721 27.512 107.032 iso= 41.608 Orientation: X -0.9912347 0.0394708 0.1260787 Y 0.0320873 0.9976785 -0.0600664 Z 0.1281569 0.0554944 0.9902001 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 346.464 -3.340 -2.499 -15.346 323.626 1.507 -3.934 -0.917 336.512 Paramagnetic contribution to the shielding tensor (ppm): -529.673 6.224 54.477 34.354 -379.742 -20.903 65.065 -17.685 -124.583 Total shielding tensor (ppm): -183.209 2.883 51.978 19.007 -56.116 -19.395 61.132 -18.602 211.928 Diagonalized sT*s matrix: sDSO 322.420 348.347 335.834 iso= 335.534 sPSO -378.430 -532.396 -123.173 iso= -344.666 --------------- --------------- --------------- Total -56.010 -184.049 212.662 iso= -9.132 Orientation: X 0.0739409 -0.9586179 0.2749262 Y 0.9957451 0.0557648 -0.0733621 Z 0.0549950 0.2791809 0.9586624 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 241.712 2.453 0.319 -2.981 260.550 1.465 -1.790 3.310 230.983 Paramagnetic contribution to the shielding tensor (ppm): -116.098 -5.551 1.915 -0.523 -85.867 1.020 4.921 -1.192 -86.098 Total shielding tensor (ppm): 125.614 -3.098 2.233 -3.504 174.683 2.486 3.131 2.118 144.885 Diagonalized sT*s matrix: sDSO 241.713 230.830 260.703 iso= 244.415 sPSO -116.724 -85.690 -85.650 iso= -96.021 --------------- --------------- --------------- Total 124.989 145.140 175.053 iso= 148.394 Orientation: X 0.9870277 0.1475721 -0.0632359 Y 0.0729078 -0.0610738 0.9954669 Z -0.1430411 0.9871639 0.0710407 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 419.603 -10.733 -4.301 -10.222 400.144 2.791 -6.777 4.955 378.606 Paramagnetic contribution to the shielding tensor (ppm): -580.458 27.998 64.298 73.121 -516.403 -33.211 38.294 -23.052 -91.593 Total shielding tensor (ppm): -160.855 17.265 59.997 62.899 -116.259 -30.420 31.517 -18.097 287.013 Diagonalized sT*s matrix: sDSO 395.667 423.526 379.161 iso= 399.451 sPSO -488.792 -602.677 -96.984 iso= -396.151 --------------- --------------- --------------- Total -93.126 -179.152 282.177 iso= 3.300 Orientation: X -0.4393555 0.8972159 -0.0443880 Y -0.8980596 -0.4398691 -0.0020298 Z -0.0213460 0.0389712 0.9990123 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 395.417 -1.900 -1.923 2.435 422.091 2.723 -1.815 2.915 383.129 Paramagnetic contribution to the shielding tensor (ppm): -531.778 55.190 66.340 15.450 -725.238 -44.003 65.260 -42.281 -73.528 Total shielding tensor (ppm): -136.361 53.290 64.418 17.886 -303.147 -41.279 63.445 -39.366 309.601 Diagonalized sT*s matrix: sDSO 396.668 413.527 390.442 iso= 400.212 sPSO -532.458 -608.759 -189.327 iso= -443.515 --------------- --------------- --------------- Total -135.790 -195.232 201.115 iso= -43.302 Orientation: X -0.9722992 0.2292686 -0.0454991 Y -0.1960994 -0.9060506 -0.3749898 Z 0.1271979 0.3556800 -0.9259117 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.725 -5.032 3.565 -3.892 30.787 -7.460 5.233 -10.248 27.543 Paramagnetic contribution to the shielding tensor (ppm): 3.501 3.525 -1.953 2.018 -0.234 3.376 -2.863 5.472 1.679 Total shielding tensor (ppm): 25.226 -1.507 1.613 -1.874 30.553 -4.084 2.369 -4.776 29.222 Diagonalized sT*s matrix: sDSO 19.435 20.430 40.190 iso= 26.685 sPSO 4.962 5.129 -5.145 iso= 1.649 --------------- --------------- --------------- Total 24.397 25.559 35.045 iso= 28.334 Orientation: X 0.9003953 0.3481655 0.2609005 Y -0.0529221 0.6828642 -0.7286260 Z -0.4318421 0.6422440 0.6332733 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.005 6.148 -1.208 7.243 32.392 -0.176 -1.737 -0.226 24.694 Paramagnetic contribution to the shielding tensor (ppm): -13.676 -5.010 0.500 -6.956 -7.113 0.438 0.971 0.316 -4.180 Total shielding tensor (ppm): 26.330 1.138 -0.709 0.288 25.278 0.262 -0.766 0.090 20.514 Diagonalized sT*s matrix: sDSO 24.523 28.661 43.908 iso= 32.364 sPSO -4.116 -3.691 -17.163 iso= -8.323 --------------- --------------- --------------- Total 20.407 24.970 26.745 iso= 24.041 Orientation: X 0.1297927 -0.4241377 -0.8962483 Y -0.0553561 0.8993849 -0.4336386 Z 0.9899947 0.1058960 0.0932550 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.716 3.034 -3.842 2.254 25.677 0.341 -3.421 0.306 15.148 Paramagnetic contribution to the shielding tensor (ppm): -16.565 -1.360 3.142 -2.274 -0.476 -0.012 2.648 -0.215 4.824 Total shielding tensor (ppm): 26.151 1.674 -0.700 -0.020 25.201 0.330 -0.773 0.090 19.971 Diagonalized sT*s matrix: sDSO 14.639 27.780 41.121 iso= 27.847 sPSO 5.228 -2.997 -14.449 iso= -4.073 --------------- --------------- --------------- Total 19.867 24.784 26.672 iso= 23.774 Orientation: X 0.1240939 -0.4846006 -0.8658885 Y -0.0584763 0.8675454 -0.4939084 Z 0.9905459 0.1119249 0.0793194 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.817 -5.648 -6.468 -3.606 28.999 5.140 -7.358 6.550 26.022 Paramagnetic contribution to the shielding tensor (ppm): -0.112 5.126 3.818 1.731 -0.112 -2.180 3.409 -3.287 0.816 Total shielding tensor (ppm): 26.705 -0.521 -2.650 -1.875 28.888 2.959 -3.948 3.263 26.838 Diagonalized sT*s matrix: sDSO 19.384 23.720 38.735 iso= 27.280 sPSO 3.698 2.956 -6.062 iso= 0.197 --------------- --------------- --------------- Total 23.082 26.676 32.673 iso= 27.477 Orientation: X -0.5865334 0.6531137 -0.4789791 Y 0.2737410 0.7164422 0.6416981 Z -0.7622627 -0.2452611 0.5990013 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.032 7.806 1.982 3.651 33.480 2.761 1.113 3.619 21.193 Paramagnetic contribution to the shielding tensor (ppm): -2.634 -6.515 -1.339 -1.080 -3.800 -1.208 0.135 -1.290 0.875 Total shielding tensor (ppm): 29.398 1.291 0.642 2.571 29.680 1.553 1.248 2.329 22.068 Diagonalized sT*s matrix: sDSO 20.429 27.101 39.173 iso= 28.901 sPSO 1.142 0.561 -7.262 iso= -1.853 --------------- --------------- --------------- Total 21.572 27.662 31.911 iso= 27.048 Orientation: X -0.0603614 -0.7554968 -0.6523658 Y -0.2103268 0.6485107 -0.7315713 Z 0.9757659 0.0930513 -0.1980463 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.272 -7.613 -1.636 -7.120 39.813 2.134 -1.434 2.075 23.169 Paramagnetic contribution to the shielding tensor (ppm): -7.304 6.376 0.777 5.955 -12.951 -1.355 0.538 -1.314 -6.166 Total shielding tensor (ppm): 22.968 -1.237 -0.859 -1.165 26.862 0.779 -0.896 0.762 17.003 Diagonalized sT*s matrix: sDSO 22.819 27.089 43.347 iso= 31.085 sPSO -5.978 -4.393 -16.050 iso= -8.807 --------------- --------------- --------------- Total 16.841 22.695 27.297 iso= 22.278 Orientation: X 0.1293100 -0.9502245 0.2834648 Y -0.0608233 -0.2929273 -0.9541982 Z 0.9897371 0.1061461 -0.0956743 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 74.981 50.074 1 C 26.271 47.040 2 N 108.242 75.973 3 C 24.732 85.826 4 C 66.861 93.938 5 C 24.946 111.052 6 N 88.236 122.272 7 C 41.608 98.137 8 N -9.132 332.691 9 C 148.394 39.989 10 O 3.300 418.315 11 O -43.302 366.626 12 H 28.334 10.067 13 H 24.041 4.056 14 H 23.774 4.347 15 H 27.477 7.794 16 H 27.048 7.294 17 H 22.278 7.529 NMR shielding tensor and spin rotation calculation done in 35.3 sec Maximum memory used throughout the entire PROP-calculation: 238.6 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 ... 1859.778 sec (= 30.996 min) Startup calculation ... 15.003 sec (= 0.250 min) 0.8 % SCF iterations ... 869.353 sec (= 14.489 min) 46.7 % Property integrals ... 872.537 sec (= 14.542 min) 46.9 % SCF Response ... 66.420 sec (= 1.107 min) 3.6 % Property calculations ... 36.464 sec (= 0.608 min) 2.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 31 minutes 0 seconds 132 msec