***************** * 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 10:30:32 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 9276 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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 1.492144 0.633965 -0.172402 C 1.694399 -0.749938 -0.325851 N 0.519691 -1.501989 -0.260023 C 0.299834 1.372532 0.029334 C -0.826532 0.469549 0.090559 C -0.708697 -0.914800 -0.058410 N -2.183261 0.695608 0.261678 C -2.775851 -0.534745 0.209720 N -1.913774 -1.536828 0.014788 H 2.350254 1.189629 -0.230906 O 2.797852 -1.242797 -0.501434 O 0.299506 2.598192 0.123719 C -2.810243 1.984654 0.502482 H -3.900317 1.891443 0.342635 H -3.862411 -0.651601 0.319703 H -2.388567 2.738450 -0.187437 H -2.618388 2.327565 1.539096 H 0.608340 -2.513636 -0.368265 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793 1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769 2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372 3 C 6.0000 0 12.011 0.566604 2.593710 0.055433 4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132 5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313 8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945 9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349 10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573 11 O 8.0000 0 15.999 0.565984 4.909871 0.233795 12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151 15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205 16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470 17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406997226022 0.00000000 0.00000000 N 2 1 0 1.396371339383 113.80740045 0.00000000 C 1 2 3 1.416962160146 130.47854197 359.67857311 C 4 1 2 1.444931543316 109.64775229 0.92833657 C 3 2 1 1.376363252210 121.86698983 359.81636330 N 5 4 1 1.386036782731 131.78615997 180.48234232 C 7 5 4 1.366612983428 105.83816693 178.78267663 N 8 7 5 1.336168244437 113.63899287 359.79766998 H 1 2 3 1.023981430990 114.01956037 180.66701232 O 2 1 3 1.221207560974 122.85589793 179.93768785 O 4 1 2 1.229288847834 122.06289684 181.18420277 C 7 5 4 1.453524194796 125.96755114 356.43000634 H 13 7 5 1.105667526613 109.05982732 165.81559894 H 8 7 5 1.098346128789 121.39559202 179.91912110 H 13 7 5 1.105444383564 109.68173976 45.19404576 H 13 7 5 1.108586884255 110.76785595 286.25012171 H 3 2 1 1.021275980514 117.09568461 179.81639307 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658839428369 0.00000000 0.00000000 N 2 1 0 2.638759412690 113.80740045 0.00000000 C 1 2 3 2.677670424805 130.47854197 359.67857311 C 4 1 2 2.730524899132 109.64775229 0.92833657 C 3 2 1 2.600949607470 121.86698983 359.81636330 N 5 4 1 2.619229930903 131.78615997 180.48234232 C 7 5 4 2.582524269739 105.83816693 178.78267663 N 8 7 5 2.524992050828 113.63899287 359.79766998 H 1 2 3 1.935044470792 114.01956037 180.66701232 O 2 1 3 2.307747842914 122.85589793 179.93768785 O 4 1 2 2.323019261890 122.06289684 181.18420277 C 7 5 4 2.746762657192 125.96755114 356.43000634 H 13 7 5 2.089408820468 109.05982732 165.81559894 H 8 7 5 2.075573383663 121.39559202 179.91912110 H 13 7 5 2.088987141217 109.68173976 45.19404576 H 13 7 5 2.094925606899 110.76785595 286.25012171 H 3 2 1 1.929931910323 117.09568461 179.81639307 --------------------- 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 H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 ---------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 35841 Total number of primitive shell pairs ... 118941 Primitive shell pairs kept ... 65746 la=0 lb=0: 2981 shell pairs la=1 lb=0: 7896 shell pairs la=1 lb=1: 5241 shell pairs la=2 lb=0: 4044 shell pairs la=2 lb=1: 5346 shell pairs la=2 lb=2: 1404 shell pairs la=3 lb=0: 1974 shell pairs la=3 lb=1: 2566 shell pairs la=3 lb=2: 1337 shell pairs la=3 lb=3: 336 shell pairs la=4 lb=0: 801 shell pairs la=4 lb=1: 1042 shell pairs la=4 lb=2: 546 shell pairs la=4 lb=3: 265 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 = 53.87 MB left = 4042.13 MB needed = 17.23 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.002e-05 Time for diagonalization ... 0.326 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.157 sec Total time needed ... 0.487 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 ... 95862 Total number of batches ... 1508 Average number of points per batch ... 63 Average number of grid points per atom ... 5326 Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 11.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 366.3 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 .... 694.4905735554 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 ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.2 sec) promolecular density results # of electrons = 85.998005013 EX = -74.969155995 EC = -2.926520597 EX+EC = -77.895676591 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.7 sec) Back transforming the eigenvectors ... done ( 0.8 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 11.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 12.9 sec Maximum memory used throughout the entire GUESS-calculation: 220.1 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 -601.7977993942091643 0.00e+00 4.49e-04 4.92e-02 3.01e-01 0.700 60.9 2 -601.9650268520789496 -1.67e-01 2.96e-04 3.84e-02 8.49e-02 0.700 58.4 ***Turning on AO-DIIS*** 3 -602.0106654459267475 -4.56e-02 1.88e-04 2.07e-02 3.62e-02 0.700 54.1 4 -602.0452727232321877 -3.46e-02 4.32e-04 5.05e-02 2.09e-02 0.000 52.8 5 -602.1255242263947594 -8.03e-02 6.46e-05 5.60e-03 9.03e-03 0.000 52.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -602.1263054684201279 -7.81e-04 3.35e-05 2.75e-03 3.17e-03 50.1 *** Restarting incremental Fock matrix formation *** 7 -602.1263734225886992 -6.80e-05 3.20e-05 2.37e-03 4.32e-04 58.5 8 -602.1263253413586654 4.81e-05 9.44e-06 8.84e-04 2.02e-03 46.7 9 -602.1263888410782101 -6.35e-05 6.97e-06 5.28e-04 2.45e-04 45.8 10 -602.1263818370281342 7.00e-06 3.00e-06 2.92e-04 6.00e-04 45.5 11 -602.1263904921291896 -8.66e-06 1.81e-06 1.42e-04 5.07e-05 44.0 12 -602.1263903153343335 1.77e-07 8.08e-07 6.70e-05 1.07e-04 43.2 13 -602.1263905702420516 -2.55e-07 6.68e-07 3.57e-05 1.93e-05 42.3 14 -602.1263902807673958 2.89e-07 3.31e-07 2.67e-05 4.11e-05 40.9 15 -602.1263905674417174 -2.87e-07 2.80e-07 3.71e-05 3.67e-06 39.8 16 -602.1263908212152955 -2.54e-07 1.91e-07 1.57e-05 8.60e-06 38.1 17 -602.1263905096940334 3.12e-07 3.70e-07 4.33e-05 2.83e-06 37.8 18 -602.1263901615831173 3.48e-07 1.81e-07 1.59e-05 4.20e-06 37.7 19 -602.1263905510817267 -3.89e-07 3.26e-07 3.33e-05 5.92e-07 36.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -602.12639060439903 Eh -16384.69207 eV Components: Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV Electronic Energy : -1296.61696415984170 Eh -35282.74133 eV One Electron Energy: -2196.02925600183471 Eh -59756.99404 eV Two Electron Energy: 899.41229184199312 Eh 24474.25271 eV Virial components: Potential Energy : -1201.69542083923807 Eh -32699.79483 eV Kinetic Energy : 599.56903023483915 Eh 16315.10276 eV Virial Ratio : 2.00426533099710 DFT components: N(Alpha) : 43.000076309237 electrons N(Beta) : 43.000076309237 electrons N(Total) : 86.000152618474 electrons E(X) : -76.889441879949 Eh E(C) : -2.939950337162 Eh E(XC) : -79.829392217110 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8950e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3344e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2572e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1678e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.9232e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0677e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.869651 -513.4693 1 2.0000 -18.866105 -513.3728 2 2.0000 -14.193573 -386.2267 3 2.0000 -14.170053 -385.5868 4 2.0000 -14.160529 -385.3276 5 2.0000 -14.117233 -384.1494 6 2.0000 -10.136410 -275.8257 7 2.0000 -10.114045 -275.2172 8 2.0000 -10.079443 -274.2756 9 2.0000 -10.077692 -274.2279 10 2.0000 -10.059478 -273.7323 11 2.0000 -10.041926 -273.2547 12 2.0000 -1.007671 -27.4201 13 2.0000 -0.985011 -26.8035 14 2.0000 -0.975469 -26.5439 15 2.0000 -0.912025 -24.8175 16 2.0000 -0.870095 -23.6765 17 2.0000 -0.847403 -23.0590 18 2.0000 -0.735168 -20.0049 19 2.0000 -0.689856 -18.7719 20 2.0000 -0.629410 -17.1271 21 2.0000 -0.619429 -16.8555 22 2.0000 -0.594478 -16.1766 23 2.0000 -0.535134 -14.5617 24 2.0000 -0.524863 -14.2823 25 2.0000 -0.490722 -13.3532 26 2.0000 -0.463794 -12.6205 27 2.0000 -0.455351 -12.3907 28 2.0000 -0.433358 -11.7923 29 2.0000 -0.430045 -11.7021 30 2.0000 -0.419947 -11.4274 31 2.0000 -0.396198 -10.7811 32 2.0000 -0.393956 -10.7201 33 2.0000 -0.385388 -10.4869 34 2.0000 -0.383072 -10.4239 35 2.0000 -0.373645 -10.1674 36 2.0000 -0.310709 -8.4548 37 2.0000 -0.277249 -7.5443 38 2.0000 -0.265839 -7.2338 39 2.0000 -0.260209 -7.0807 40 2.0000 -0.259453 -7.0601 41 2.0000 -0.233550 -6.3552 42 2.0000 -0.210868 -5.7380 43 0.0000 -0.075846 -2.0639 44 0.0000 -0.025858 -0.7036 45 0.0000 -0.018774 -0.5109 46 0.0000 -0.016985 -0.4622 47 0.0000 -0.003922 -0.1067 48 0.0000 0.010882 0.2961 49 0.0000 0.016926 0.4606 50 0.0000 0.021293 0.5794 51 0.0000 0.030770 0.8373 52 0.0000 0.045371 1.2346 53 0.0000 0.053083 1.4445 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.363389 1 C : 0.580524 2 N : -0.363585 3 C : 0.501186 4 C : -0.060336 5 C : 0.333916 6 N : -0.144541 7 C : 0.135496 8 N : -0.412517 9 H : 0.217212 10 O : -0.467025 11 O : -0.475301 12 C : -0.213826 13 H : 0.101662 14 H : 0.122218 15 H : 0.139118 16 H : 0.140794 17 H : 0.228394 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.500448 s : 3.500448 pz : 1.552584 p : 3.776234 px : 1.147575 py : 1.076075 dz2 : 0.007652 d : 0.080074 dxz : 0.009673 dyz : 0.013703 dx2y2 : 0.014248 dxy : 0.034798 f0 : 0.001053 f : 0.006101 f+1 : 0.000885 f-1 : 0.000951 f+2 : 0.000574 f-2 : 0.000464 f+3 : 0.001130 f-3 : 0.001044 g0 : 0.000021 g : 0.000533 g+1 : 0.000018 g-1 : 0.000031 g+2 : 0.000038 g-2 : 0.000040 g+3 : 0.000010 g-3 : 0.000074 g+4 : 0.000150 g-4 : 0.000149 1 C s : 3.010128 s : 3.010128 pz : 0.817082 p : 2.209865 px : 0.689591 py : 0.703191 dz2 : 0.014618 d : 0.183331 dxz : 0.058300 dyz : 0.036611 dx2y2 : 0.035838 dxy : 0.037963 f0 : 0.002078 f : 0.014643 f+1 : 0.000938 f-1 : 0.000702 f+2 : 0.002249 f-2 : 0.002358 f+3 : 0.004894 f-3 : 0.001425 g0 : 0.000067 g : 0.001508 g+1 : 0.000166 g-1 : 0.000104 g+2 : 0.000099 g-2 : 0.000097 g+3 : 0.000046 g-3 : 0.000202 g+4 : 0.000399 g-4 : 0.000328 2 N s : 3.477321 s : 3.477321 pz : 1.556377 p : 3.789949 px : 1.055826 py : 1.177746 dz2 : 0.007640 d : 0.089151 dxz : 0.020693 dyz : 0.006721 dx2y2 : 0.038951 dxy : 0.015145 f0 : 0.001130 f : 0.006566 f+1 : 0.001083 f-1 : 0.000917 f+2 : 0.000345 f-2 : 0.000733 f+3 : 0.001192 f-3 : 0.001166 g0 : 0.000024 g : 0.000598 g+1 : 0.000044 g-1 : 0.000018 g+2 : 0.000040 g-2 : 0.000046 g+3 : 0.000010 g-3 : 0.000083 g+4 : 0.000171 g-4 : 0.000162 3 C s : 3.068320 s : 3.068320 pz : 0.802697 p : 2.249146 px : 0.738592 py : 0.707857 dz2 : 0.011561 d : 0.166846 dxz : 0.024326 dyz : 0.054722 dx2y2 : 0.036704 dxy : 0.039533 f0 : 0.001813 f : 0.013162 f+1 : 0.000730 f-1 : 0.000913 f+2 : 0.002060 f-2 : 0.001604 f+3 : 0.004400 f-3 : 0.001641 g0 : 0.000049 g : 0.001340 g+1 : 0.000057 g-1 : 0.000173 g+2 : 0.000079 g-2 : 0.000088 g+3 : 0.000020 g-3 : 0.000196 g+4 : 0.000299 g-4 : 0.000378 4 C s : 3.333326 s : 3.333326 pz : 1.106477 p : 2.640725 px : 0.685669 py : 0.848579 dz2 : 0.007324 d : 0.071920 dxz : 0.037882 dyz : 0.019852 dx2y2 : -0.003304 dxy : 0.010166 f0 : 0.002228 f : 0.013549 f+1 : 0.001250 f-1 : 0.000989 f+2 : 0.002020 f-2 : 0.000817 f+3 : 0.002950 f-3 : 0.003295 g0 : 0.000040 g : 0.000816 g+1 : 0.000079 g-1 : 0.000048 g+2 : 0.000065 g-2 : 0.000038 g+3 : 0.000063 g-3 : 0.000093 g+4 : 0.000190 g-4 : 0.000201 5 C s : 3.104891 s : 3.104891 pz : 0.931741 p : 2.443142 px : 0.707655 py : 0.803747 dz2 : 0.004894 d : 0.102757 dxz : 0.043836 dyz : 0.028532 dx2y2 : -0.008823 dxy : 0.034317 f0 : 0.002280 f : 0.014276 f+1 : 0.000958 f-1 : 0.000970 f+2 : 0.002015 f-2 : 0.001508 f+3 : 0.005092 f-3 : 0.001453 g0 : 0.000046 g : 0.001018 g+1 : 0.000117 g-1 : 0.000069 g+2 : 0.000073 g-2 : 0.000054 g+3 : 0.000021 g-3 : 0.000152 g+4 : 0.000271 g-4 : 0.000215 6 N s : 3.477533 s : 3.477533 pz : 1.421558 p : 3.545005 px : 1.069450 py : 1.053997 dz2 : 0.007670 d : 0.111656 dxz : 0.028035 dyz : 0.022400 dx2y2 : 0.030438 dxy : 0.023112 f0 : 0.001302 f : 0.009652 f+1 : 0.001007 f-1 : 0.001094 f+2 : 0.001138 f-2 : 0.000740 f+3 : 0.001851 f-3 : 0.002521 g0 : 0.000037 g : 0.000696 g+1 : 0.000050 g-1 : 0.000053 g+2 : 0.000054 g-2 : 0.000043 g+3 : 0.000095 g-3 : 0.000016 g+4 : 0.000166 g-4 : 0.000181 7 C s : 3.121084 s : 3.121084 pz : 0.935708 p : 2.602668 px : 0.944148 py : 0.722812 dz2 : 0.005910 d : 0.128768 dxz : 0.013306 dyz : 0.039207 dx2y2 : 0.055282 dxy : 0.015064 f0 : 0.001749 f : 0.011107 f+1 : 0.001215 f-1 : 0.000326 f+2 : 0.000673 f-2 : 0.002218 f+3 : 0.001511 f-3 : 0.003414 g0 : 0.000036 g : 0.000877 g+1 : 0.000049 g-1 : 0.000103 g+2 : 0.000052 g-2 : 0.000069 g+3 : 0.000106 g-3 : 0.000034 g+4 : 0.000213 g-4 : 0.000215 8 N s : 3.621868 s : 3.621868 pz : 1.215116 p : 3.709756 px : 1.038307 py : 1.456333 dz2 : 0.008595 d : 0.072367 dxz : 0.015357 dyz : 0.013772 dx2y2 : 0.012856 dxy : 0.021786 f0 : 0.001008 f : 0.007952 f+1 : 0.000988 f-1 : 0.000697 f+2 : 0.000325 f-2 : 0.001260 f+3 : 0.001760 f-3 : 0.001915 g0 : 0.000040 g : 0.000574 g+1 : 0.000041 g-1 : 0.000053 g+2 : 0.000020 g-2 : 0.000068 g+3 : 0.000037 g-3 : 0.000056 g+4 : 0.000126 g-4 : 0.000132 9 H s : 0.715205 s : 0.715205 pz : 0.025271 p : 0.060893 px : 0.021059 py : 0.014563 dz2 : 0.000447 d : 0.006522 dxz : 0.001918 dyz : 0.000887 dx2y2 : 0.001858 dxy : 0.001412 f0 : 0.000011 f : 0.000167 f+1 : 0.000040 f-1 : 0.000017 f+2 : 0.000003 f-2 : 0.000013 f+3 : 0.000007 f-3 : 0.000078 10 O s : 3.769808 s : 3.769808 pz : 1.473949 p : 4.648542 px : 1.449233 py : 1.725360 dz2 : 0.005414 d : 0.043950 dxz : 0.012475 dyz : 0.002955 dx2y2 : 0.011101 dxy : 0.012005 f0 : 0.000434 f : 0.004348 f+1 : 0.000681 f-1 : 0.000174 f+2 : 0.000413 f-2 : 0.000485 f+3 : 0.000851 f-3 : 0.001309 g0 : 0.000029 g : 0.000377 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000030 g-2 : 0.000036 g+3 : 0.000011 g-3 : 0.000050 g+4 : 0.000058 g-4 : 0.000096 11 O s : 3.783609 s : 3.783609 pz : 1.456153 p : 4.643412 px : 1.802453 py : 1.384806 dz2 : 0.005483 d : 0.043735 dxz : 0.000462 dyz : 0.014418 dx2y2 : 0.015002 dxy : 0.008371 f0 : 0.000407 f : 0.004186 f+1 : 0.000050 f-1 : 0.000773 f+2 : 0.000761 f-2 : 0.000037 f+3 : 0.000815 f-3 : 0.001343 g0 : 0.000026 g : 0.000360 g+1 : 0.000000 g-1 : 0.000062 g+2 : 0.000056 g-2 : 0.000008 g+3 : 0.000002 g-3 : 0.000049 g+4 : 0.000097 g-4 : 0.000059 12 C s : 3.241887 s : 3.241887 pz : 1.061974 p : 2.874639 px : 0.978607 py : 0.834059 dz2 : 0.019088 d : 0.091116 dxz : 0.008129 dyz : 0.027731 dx2y2 : 0.021730 dxy : 0.014438 f0 : 0.000756 f : 0.005718 f+1 : 0.000565 f-1 : 0.000674 f+2 : 0.000661 f-2 : 0.001211 f+3 : 0.000658 f-3 : 0.001193 g0 : 0.000059 g : 0.000466 g+1 : 0.000035 g-1 : 0.000077 g+2 : 0.000039 g-2 : 0.000043 g+3 : 0.000055 g-3 : 0.000010 g+4 : 0.000083 g-4 : 0.000065 13 H s : 0.854130 s : 0.854130 pz : 0.015141 p : 0.038991 px : 0.013755 py : 0.010095 dz2 : 0.000606 d : 0.005126 dxz : 0.001642 dyz : 0.000133 dx2y2 : 0.001174 dxy : 0.001570 f0 : 0.000004 f : 0.000091 f+1 : 0.000027 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000049 f-3 : 0.000004 14 H s : 0.832022 s : 0.832022 pz : 0.016192 p : 0.041301 px : 0.018215 py : 0.006894 dz2 : 0.000589 d : 0.004381 dxz : 0.001156 dyz : 0.000068 dx2y2 : 0.001332 dxy : 0.001237 f0 : 0.000001 f : 0.000078 f+1 : 0.000030 f-1 : 0.000001 f+2 : -0.000001 f-2 : 0.000000 f+3 : 0.000047 f-3 : -0.000000 15 H s : 0.816951 s : 0.816951 pz : 0.012623 p : 0.038788 px : 0.014615 py : 0.011550 dz2 : 0.001361 d : 0.005051 dxz : 0.000587 dyz : 0.000998 dx2y2 : 0.001251 dxy : 0.000853 f0 : 0.000012 f : 0.000092 f+1 : 0.000003 f-1 : 0.000013 f+2 : 0.000014 f-2 : 0.000034 f+3 : 0.000013 f-3 : 0.000002 16 H s : 0.817934 s : 0.817934 pz : 0.013852 p : 0.036388 px : 0.013663 py : 0.008873 dz2 : 0.001460 d : 0.004795 dxz : 0.001367 dyz : 0.001400 dx2y2 : 0.000330 dxy : 0.000238 f0 : 0.000034 f : 0.000089 f+1 : 0.000011 f-1 : 0.000037 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.702227 s : 0.702227 pz : 0.026596 p : 0.062865 px : 0.011720 py : 0.024548 dz2 : 0.000542 d : 0.006351 dxz : 0.000119 dyz : 0.002615 dx2y2 : 0.001258 dxy : 0.001818 f0 : 0.000014 f : 0.000163 f+1 : 0.000001 f-1 : 0.000055 f+2 : 0.000017 f-2 : 0.000000 f+3 : 0.000005 f-3 : 0.000071 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.439728 1 C : -0.581210 2 N : 0.441432 3 C : -0.509739 4 C : -0.125755 5 C : -0.286498 6 N : 0.215949 7 C : -0.084534 8 N : 0.230570 9 H : -0.132398 10 O : 0.239477 11 O : 0.232017 12 C : 0.237465 13 H : -0.047343 14 H : -0.061215 15 H : -0.042268 16 H : -0.041250 17 H : -0.124425 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.689893 s : 2.689893 pz : 1.214078 p : 3.426387 px : 1.107892 py : 1.104417 dz2 : 0.045322 d : 0.406124 dxz : 0.035606 dyz : 0.057917 dx2y2 : 0.122932 dxy : 0.144347 f0 : 0.002869 f : 0.035483 f+1 : 0.003215 f-1 : 0.003505 f+2 : 0.004039 f-2 : 0.003267 f+3 : 0.011260 f-3 : 0.007327 g0 : 0.000152 g : 0.002384 g+1 : 0.000168 g-1 : 0.000260 g+2 : 0.000267 g-2 : 0.000372 g+3 : 0.000117 g-3 : 0.000221 g+4 : 0.000391 g-4 : 0.000436 1 C s : 2.536722 s : 2.536722 pz : 0.739208 p : 2.599979 px : 0.976180 py : 0.884592 dz2 : 0.101578 d : 1.239646 dxz : 0.221290 dyz : 0.163967 dx2y2 : 0.383465 dxy : 0.369345 f0 : 0.010055 f : 0.190068 f+1 : 0.015161 f-1 : 0.009960 f+2 : 0.025017 f-2 : 0.026975 f+3 : 0.066181 f-3 : 0.036720 g0 : 0.000952 g : 0.014795 g+1 : 0.002326 g-1 : 0.001267 g+2 : 0.001613 g-2 : 0.001631 g+3 : 0.000470 g-3 : 0.001093 g+4 : 0.003051 g-4 : 0.002391 2 N s : 2.671383 s : 2.671383 pz : 1.215475 p : 3.420245 px : 1.105305 py : 1.099465 dz2 : 0.040837 d : 0.425487 dxz : 0.084774 dyz : 0.024130 dx2y2 : 0.152179 dxy : 0.123566 f0 : 0.003399 f : 0.038851 f+1 : 0.003787 f-1 : 0.003207 f+2 : 0.002701 f-2 : 0.006065 f+3 : 0.012399 f-3 : 0.007294 g0 : 0.000148 g : 0.002601 g+1 : 0.000359 g-1 : 0.000168 g+2 : 0.000379 g-2 : 0.000302 g+3 : 0.000075 g-3 : 0.000305 g+4 : 0.000571 g-4 : 0.000294 3 C s : 2.550052 s : 2.550052 pz : 0.726792 p : 2.631742 px : 0.893045 py : 1.011905 dz2 : 0.090828 d : 1.151291 dxz : 0.119216 dyz : 0.228824 dx2y2 : 0.291199 dxy : 0.421223 f0 : 0.009012 f : 0.163503 f+1 : 0.007068 f-1 : 0.015506 f+2 : 0.025095 f-2 : 0.016174 f+3 : 0.059410 f-3 : 0.031238 g0 : 0.000680 g : 0.013151 g+1 : 0.000622 g-1 : 0.002472 g+2 : 0.001330 g-2 : 0.001453 g+3 : 0.000208 g-3 : 0.001060 g+4 : 0.002198 g-4 : 0.003127 4 C s : 2.523698 s : 2.523698 pz : 0.887697 p : 2.757256 px : 0.893544 py : 0.976014 dz2 : 0.075786 d : 0.735683 dxz : 0.128457 dyz : 0.087204 dx2y2 : 0.233851 dxy : 0.210384 f0 : 0.007118 f : 0.103121 f+1 : 0.009573 f-1 : 0.005854 f+2 : 0.020284 f-2 : 0.006394 f+3 : 0.029885 f-3 : 0.024012 g0 : 0.000354 g : 0.005998 g+1 : 0.000824 g-1 : 0.000414 g+2 : 0.000764 g-2 : 0.000457 g+3 : 0.000481 g-3 : 0.000293 g+4 : 0.001077 g-4 : 0.001334 5 C s : 2.519201 s : 2.519201 pz : 0.789264 p : 2.666856 px : 0.914743 py : 0.962849 dz2 : 0.086317 d : 0.958336 dxz : 0.178495 dyz : 0.132027 dx2y2 : 0.271577 dxy : 0.289919 f0 : 0.007767 f : 0.134005 f+1 : 0.011823 f-1 : 0.006999 f+2 : 0.019953 f-2 : 0.017090 f+3 : 0.047170 f-3 : 0.023203 g0 : 0.000479 g : 0.008101 g+1 : 0.001264 g-1 : 0.000685 g+2 : 0.000897 g-2 : 0.000868 g+3 : 0.000228 g-3 : 0.000584 g+4 : 0.001720 g-4 : 0.001373 6 N s : 2.694474 s : 2.694474 pz : 1.167841 p : 3.401051 px : 1.114383 py : 1.118828 dz2 : 0.051896 d : 0.627835 dxz : 0.109616 dyz : 0.098434 dx2y2 : 0.185139 dxy : 0.182751 f0 : 0.003597 f : 0.057381 f+1 : 0.003652 f-1 : 0.004352 f+2 : 0.009835 f-2 : 0.006531 f+3 : 0.008084 f-3 : 0.021331 g0 : 0.000170 g : 0.003310 g+1 : 0.000426 g-1 : 0.000361 g+2 : 0.000400 g-2 : 0.000322 g+3 : 0.000206 g-3 : 0.000178 g+4 : 0.000783 g-4 : 0.000464 7 C s : 2.544095 s : 2.544095 pz : 0.779045 p : 2.648890 px : 0.968118 py : 0.901727 dz2 : 0.069215 d : 0.767441 dxz : 0.049000 dyz : 0.158258 dx2y2 : 0.295297 dxy : 0.195671 f0 : 0.006242 f : 0.116811 f+1 : 0.007877 f-1 : 0.008926 f+2 : 0.006384 f-2 : 0.023619 f+3 : 0.029599 f-3 : 0.034165 g0 : 0.000427 g : 0.007296 g+1 : 0.000426 g-1 : 0.001268 g+2 : 0.000786 g-2 : 0.000977 g+3 : 0.000462 g-3 : 0.000214 g+4 : 0.001274 g-4 : 0.001463 8 N s : 2.878865 s : 2.878865 pz : 1.048304 p : 3.480879 px : 1.094936 py : 1.337640 dz2 : 0.035634 d : 0.360138 dxz : 0.079706 dyz : 0.027301 dx2y2 : 0.100902 dxy : 0.116595 f0 : 0.002772 f : 0.046904 f+1 : 0.003338 f-1 : 0.002790 f+2 : 0.002234 f-2 : 0.009713 f+3 : 0.014053 f-3 : 0.012004 g0 : 0.000151 g : 0.002643 g+1 : 0.000384 g-1 : 0.000138 g+2 : 0.000155 g-2 : 0.000310 g+3 : 0.000195 g-3 : 0.000181 g+4 : 0.000568 g-4 : 0.000561 9 H s : 0.674095 s : 0.674095 pz : 0.102323 p : 0.332248 px : 0.137011 py : 0.092915 dz2 : 0.009932 d : 0.120879 dxz : 0.031451 dyz : 0.013503 dx2y2 : 0.034383 dxy : 0.031611 f0 : 0.000745 f : 0.005176 f+1 : 0.000479 f-1 : 0.000244 f+2 : 0.000220 f-2 : 0.001072 f+3 : 0.001344 f-3 : 0.001070 10 O s : 3.244527 s : 3.244527 pz : 1.343186 p : 4.350609 px : 1.476205 py : 1.531217 dz2 : 0.016358 d : 0.144667 dxz : 0.031970 dyz : 0.007549 dx2y2 : 0.044440 dxy : 0.044351 f0 : 0.001707 f : 0.018835 f+1 : 0.002473 f-1 : 0.000725 f+2 : 0.001663 f-2 : 0.001952 f+3 : 0.005520 f-3 : 0.004795 g0 : 0.000114 g : 0.001885 g+1 : 0.000216 g-1 : 0.000050 g+2 : 0.000135 g-2 : 0.000154 g+3 : 0.000080 g-3 : 0.000224 g+4 : 0.000496 g-4 : 0.000415 11 O s : 3.246101 s : 3.246101 pz : 1.324406 p : 4.354256 px : 1.560999 py : 1.468851 dz2 : 0.016181 d : 0.147341 dxz : 0.000930 dyz : 0.035121 dx2y2 : 0.045422 dxy : 0.049686 f0 : 0.001617 f : 0.018487 f+1 : 0.000383 f-1 : 0.002681 f+2 : 0.002828 f-2 : 0.000194 f+3 : 0.006193 f-3 : 0.004591 g0 : 0.000095 g : 0.001799 g+1 : 0.000004 g-1 : 0.000245 g+2 : 0.000207 g-2 : 0.000073 g+3 : 0.000028 g-3 : 0.000204 g+4 : 0.000391 g-4 : 0.000551 12 C s : 2.490310 s : 2.490310 pz : 0.965416 p : 2.724321 px : 0.933412 py : 0.825493 dz2 : 0.095816 d : 0.477614 dxz : 0.029998 dyz : 0.135318 dx2y2 : 0.128171 dxy : 0.088312 f0 : 0.008431 f : 0.067793 f+1 : 0.006518 f-1 : 0.008906 f+2 : 0.006997 f-2 : 0.012112 f+3 : 0.014612 f-3 : 0.010217 g0 : 0.000175 g : 0.002498 g+1 : 0.000130 g-1 : 0.000349 g+2 : 0.000205 g-2 : 0.000279 g+3 : 0.000405 g-3 : 0.000089 g+4 : 0.000502 g-4 : 0.000365 13 H s : 0.756383 s : 0.756383 pz : 0.066454 p : 0.226739 px : 0.110900 py : 0.049385 dz2 : 0.006401 d : 0.062587 dxz : 0.021789 dyz : 0.000706 dx2y2 : 0.014561 dxy : 0.019130 f0 : 0.000184 f : 0.001635 f+1 : 0.000281 f-1 : 0.000031 f+2 : 0.000330 f-2 : 0.000037 f+3 : 0.000321 f-3 : 0.000451 14 H s : 0.782946 s : 0.782946 pz : 0.065024 p : 0.216473 px : 0.113141 py : 0.038308 dz2 : 0.005723 d : 0.060125 dxz : 0.019577 dyz : 0.000604 dx2y2 : 0.017045 dxy : 0.017175 f0 : 0.000201 f : 0.001671 f+1 : 0.000224 f-1 : 0.000028 f+2 : 0.000348 f-2 : 0.000042 f+3 : 0.000397 f-3 : 0.000430 15 H s : 0.746477 s : 0.746477 pz : 0.085215 p : 0.231297 px : 0.071803 py : 0.074278 dz2 : 0.017449 d : 0.062858 dxz : 0.008247 dyz : 0.013462 dx2y2 : 0.012364 dxy : 0.011337 f0 : 0.000238 f : 0.001636 f+1 : 0.000103 f-1 : 0.000366 f+2 : 0.000288 f-2 : 0.000278 f+3 : 0.000134 f-3 : 0.000230 16 H s : 0.752774 s : 0.752774 pz : 0.110332 p : 0.224857 px : 0.059886 py : 0.054640 dz2 : 0.021062 d : 0.062008 dxz : 0.017849 dyz : 0.017440 dx2y2 : 0.003036 dxy : 0.002622 f0 : 0.000531 f : 0.001610 f+1 : 0.000332 f-1 : 0.000425 f+2 : 0.000163 f-2 : 0.000138 f+3 : 0.000005 f-3 : 0.000017 17 H s : 0.672860 s : 0.672860 pz : 0.106748 p : 0.327566 px : 0.059636 py : 0.161183 dz2 : 0.010358 d : 0.118798 dxz : 0.000810 dyz : 0.044568 dx2y2 : 0.030075 dxy : 0.032986 f0 : 0.000733 f : 0.005201 f+1 : 0.000083 f-1 : 0.000702 f+2 : 0.001261 f-2 : 0.000079 f+3 : 0.001289 f-3 : 0.001055 ***************************** * 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 7.3634 7.0000 -0.3634 3.1196 3.1196 -0.0000 1 C 5.4195 6.0000 0.5805 4.1182 4.1182 0.0000 2 N 7.3636 7.0000 -0.3636 3.1855 3.1855 0.0000 3 C 5.4988 6.0000 0.5012 4.0130 4.0130 -0.0000 4 C 6.0603 6.0000 -0.0603 3.5162 3.5162 -0.0000 5 C 5.6661 6.0000 0.3339 3.8314 3.8314 0.0000 6 N 7.1445 7.0000 -0.1445 3.3497 3.3497 -0.0000 7 C 5.8645 6.0000 0.1355 4.0275 4.0275 -0.0000 8 N 7.4125 7.0000 -0.4125 2.9641 2.9641 -0.0000 9 H 0.7828 1.0000 0.2172 1.0368 1.0368 0.0000 10 O 8.4670 8.0000 -0.4670 2.0719 2.0719 -0.0000 11 O 8.4753 8.0000 -0.4753 2.0755 2.0755 0.0000 12 C 6.2138 6.0000 -0.2138 3.9200 3.9200 -0.0000 13 H 0.8983 1.0000 0.1017 1.0049 1.0049 -0.0000 14 H 0.8778 1.0000 0.1222 1.0265 1.0265 -0.0000 15 H 0.8609 1.0000 0.1391 0.9939 0.9939 -0.0000 16 H 0.8592 1.0000 0.1408 0.9853 0.9853 -0.0000 17 H 0.7716 1.0000 0.2284 1.0293 1.0293 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0657 B( 0-N , 3-C ) : 1.0151 B( 0-N , 9-H ) : 0.9590 B( 1-C , 2-N ) : 1.1084 B( 1-C , 10-O ) : 1.8975 B( 2-N , 5-C ) : 1.0482 B( 2-N , 17-H ) : 0.9557 B( 3-C , 4-C ) : 1.1074 B( 3-C , 11-O ) : 1.8761 B( 4-C , 5-C ) : 1.3466 B( 4-C , 6-N ) : 0.9970 B( 5-C , 8-N ) : 1.3358 B( 6-N , 7-C ) : 1.3015 B( 6-N , 12-C ) : 0.9883 B( 7-C , 8-N ) : 1.5172 B( 7-C , 14-H ) : 0.9987 B( 12-C , 13-H ) : 0.9776 B( 12-C , 15-H ) : 0.9541 B( 12-C , 16-H ) : 0.9571 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 15 min 21 sec Total time .... 921.245 sec Sum of individual times .... 887.957 sec ( 96.4%) SCF preparation .... 0.933 sec ( 0.1%) Fock matrix formation .... 870.412 sec ( 94.5%) Startup .... 1.296 sec ( 0.1% of F) Split-RI-J .... 588.655 sec ( 67.6% of F) XC integration .... 311.501 sec ( 35.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 22.442 sec ( 7.2% of XC) Density eval. .... 126.460 sec ( 40.6% of XC) XC-Functional eval. .... 2.402 sec ( 0.8% of XC) XC-Potential eval. .... 158.977 sec ( 51.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.941 sec ( 0.1%) Total Energy calculation .... 0.228 sec ( 0.0%) Population analysis .... 0.386 sec ( 0.0%) Orbital Transformation .... 1.564 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 7.248 sec ( 0.8%) SOSCF solution .... 6.246 sec ( 0.7%) Finished LeanSCF after 921.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 402.1 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 ... ( -0.5815, 0.2538, -0.0162) 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 ( 0.7 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.0 sec) DFT XC-terms ... done (420.2 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 ( 10.3 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done ( 96.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (872.0 sec) Property integrals calculated in 872.2 sec Maximum memory used throughout the entire PROPINT-calculation: 514.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -602.126390604399 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ... -0.581498 0.253763 -0.016180 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 = 1.4210e-01 ( 18.9 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.0198e-03 ( 16.5 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.3377e-05 ( 19.0 sec 3/ 3 done) CP-SCF equations solved in 54.7 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 276.7 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 ... -0.581498 0.253763 -0.016180 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 : -602.1263906043990346 Eh Basis : AO X Y Z Electronic contribution: 5.672238801 -3.657825580 -1.113747178 Nuclear contribution : -7.422179853 3.921655873 1.369549638 ----------------------------------------- Total Dipole Moment : -1.749941052 0.263830292 0.255802460 ----------------------------------------- Magnitude (a.u.) : 1.788109338 Magnitude (Debye) : 4.545012740 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056694 0.028411 0.018997 Rotational constants in MHz : 1699.635833 851.728308 569.513065 Dipole components along the rotational axes: x,y,z [a.u.] : 1.758090 -0.325626 0.020575 x,y,z [Debye]: 4.468709 -0.827676 0.052296 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 30.9 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) : 329.332 -2.900 -3.729 -4.670 335.056 3.554 -4.514 3.185 302.825 Paramagnetic contribution to the shielding tensor (ppm): -275.776 -40.270 6.307 -48.237 -269.428 -0.870 4.067 -2.181 -197.935 Total shielding tensor (ppm): 53.556 -43.170 2.578 -52.907 65.628 2.684 -0.447 1.004 104.890 Diagonalized sT*s matrix: sDSO 328.297 302.116 336.801 iso= 322.404 sPSO -316.985 -197.328 -228.827 iso= -247.713 --------------- --------------- --------------- Total 11.311 104.788 107.974 iso= 74.691 Orientation: X 0.7222438 -0.1520542 -0.6747173 Y 0.6915986 0.1482854 0.7068966 Z -0.0074359 -0.9771852 0.2122586 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.623 -1.402 -5.855 -2.244 254.631 4.252 -5.915 4.150 215.881 Paramagnetic contribution to the shielding tensor (ppm): -211.206 -48.350 3.477 -39.652 -291.016 -9.435 3.663 -8.693 -145.125 Total shielding tensor (ppm): 51.417 -49.752 -2.378 -41.896 -36.385 -5.182 -2.252 -4.543 70.756 Diagonalized sT*s matrix: sDSO 255.745 215.512 261.878 iso= 244.378 sPSO -304.503 -144.950 -197.893 iso= -215.782 --------------- --------------- --------------- Total -48.758 70.561 63.984 iso= 28.596 Orientation: X -0.6025088 -0.2057950 0.7711235 Y -0.7977097 0.1859594 -0.5736534 Z -0.0253427 -0.9607640 -0.2762069 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 340.330 -1.707 -3.665 -2.839 326.443 2.085 -3.964 2.188 311.431 Paramagnetic contribution to the shielding tensor (ppm): -212.074 35.593 8.553 30.384 -259.601 -12.737 7.747 -14.188 -171.038 Total shielding tensor (ppm): 128.257 33.885 4.888 27.545 66.842 -10.653 3.783 -12.001 140.393 Diagonalized sT*s matrix: sDSO 330.893 333.419 313.892 iso= 326.068 sPSO -278.422 -192.549 -171.741 iso= -214.237 --------------- --------------- --------------- Total 52.471 140.870 142.151 iso= 111.831 Orientation: X -0.3940259 -0.8946267 -0.2106815 Y 0.9085968 -0.3445975 -0.2360177 Z 0.1385474 -0.2844217 0.9486353 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 254.434 1.866 -3.475 0.047 264.747 3.773 -4.225 3.198 222.642 Paramagnetic contribution to the shielding tensor (ppm): -316.750 9.184 21.576 15.026 -211.978 -7.642 22.677 -6.878 -145.191 Total shielding tensor (ppm): -62.316 11.049 18.100 15.073 52.770 -3.869 18.451 -3.679 77.451 Diagonalized sT*s matrix: sDSO 264.970 254.969 221.885 iso= 247.275 sPSO -213.952 -318.049 -141.918 iso= -224.640 --------------- --------------- --------------- Total 51.018 -63.080 79.967 iso= 22.635 Orientation: X -0.0383414 0.9917975 0.1219328 Y 0.9955399 0.0484390 -0.0809572 Z 0.0861994 -0.1182850 0.9892312 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.939 2.231 -2.563 4.173 262.630 2.337 -4.113 1.337 244.202 Paramagnetic contribution to the shielding tensor (ppm): -239.706 -6.783 13.994 -4.614 -222.145 -10.648 13.709 -8.277 -116.079 Total shielding tensor (ppm): 29.233 -4.552 11.431 -0.441 40.485 -8.311 9.596 -6.941 128.123 Diagonalized sT*s matrix: sDSO 269.914 262.297 243.560 iso= 258.590 sPSO -242.008 -222.273 -113.648 iso= -192.643 --------------- --------------- --------------- Total 27.906 40.024 129.912 iso= 65.947 Orientation: X 0.9899800 -0.1009996 0.0986848 Y 0.1095020 0.9903531 -0.0849120 Z -0.0891567 0.0948674 0.9914894 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.372 -0.545 -3.136 -1.991 255.380 1.675 -3.520 1.374 238.842 Paramagnetic contribution to the shielding tensor (ppm): -296.043 28.401 20.875 1.158 -247.188 -10.760 17.149 -12.689 -141.002 Total shielding tensor (ppm): -28.671 27.856 17.739 -0.834 8.192 -9.085 13.629 -11.315 97.840 Diagonalized sT*s matrix: sDSO 260.080 263.162 238.352 iso= 253.865 sPSO -256.719 -289.687 -137.827 iso= -228.078 --------------- --------------- --------------- Total 3.361 -26.525 100.525 iso= 25.787 Orientation: X 0.7040879 -0.7030920 0.0996089 Y 0.7100444 0.6990078 -0.0850010 Z -0.0098638 0.1305749 0.9913894 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 328.561 -2.694 -3.063 3.837 334.711 3.218 -4.866 7.367 307.242 Paramagnetic contribution to the shielding tensor (ppm): -295.418 57.181 25.229 60.398 -307.504 -26.049 24.148 -25.603 -150.400 Total shielding tensor (ppm): 33.142 54.487 22.165 64.235 27.207 -22.831 19.282 -18.236 156.842 Diagonalized sT*s matrix: sDSO 333.048 331.509 305.957 iso= 323.505 sPSO -365.754 -242.844 -144.724 iso= -251.107 --------------- --------------- --------------- Total -32.707 88.665 161.233 iso= 72.397 Orientation: X -0.6186161 0.7796418 0.0973280 Y 0.7749058 0.6258801 -0.0882904 Z 0.1297505 -0.0208022 0.9913284 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.831 -2.093 -2.226 2.561 268.724 1.580 -0.979 1.970 245.699 Paramagnetic contribution to the shielding tensor (ppm): -278.075 -28.777 11.469 -18.515 -230.892 -6.081 13.320 -7.058 -156.643 Total shielding tensor (ppm): -17.244 -30.870 9.244 -15.954 37.832 -4.501 12.341 -5.088 89.056 Diagonalized sT*s matrix: sDSO 260.985 268.719 245.549 iso= 258.418 sPSO -279.472 -231.764 -154.372 iso= -221.870 --------------- --------------- --------------- Total -18.487 36.954 91.177 iso= 36.548 Orientation: X 0.9910385 0.0143536 0.1328033 Y 0.0062822 0.9881013 -0.1536762 Z -0.1334289 0.1531333 0.9791562 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 351.030 -3.627 -1.555 -6.793 324.180 -1.108 -1.855 -0.538 338.445 Paramagnetic contribution to the shielding tensor (ppm): -528.295 11.479 46.089 31.140 -372.723 -28.364 48.486 -28.576 -133.508 Total shielding tensor (ppm): -177.264 7.852 44.534 24.347 -48.543 -29.472 46.631 -29.114 204.937 Diagonalized sT*s matrix: sDSO 323.269 352.019 338.367 iso= 337.885 sPSO -372.027 -537.219 -125.279 iso= -344.842 --------------- --------------- --------------- Total -48.758 -185.200 213.088 iso= -6.957 Orientation: X -0.1193656 0.9854362 -0.1211090 Y -0.9883160 -0.1062885 0.1092441 Z -0.0947806 -0.1327339 -0.9866095 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.897 7.494 -1.254 6.870 33.328 -0.064 -1.331 0.033 24.526 Paramagnetic contribution to the shielding tensor (ppm): -12.380 -6.467 0.696 -6.687 -8.313 0.399 0.677 0.103 -3.399 Total shielding tensor (ppm): 26.517 1.028 -0.558 0.183 25.015 0.335 -0.655 0.136 21.127 Diagonalized sT*s matrix: sDSO 24.348 29.624 42.779 iso= 32.250 sPSO -3.311 -4.776 -16.005 iso= -8.031 --------------- --------------- --------------- Total 21.037 24.848 26.774 iso= 24.220 Orientation: X 0.1177796 -0.3114185 -0.9429456 Y -0.0775835 0.9437667 -0.3213803 Z 0.9900044 0.1110091 0.0869955 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 417.684 -9.216 -6.711 -9.872 400.202 4.113 -6.175 3.703 374.135 Paramagnetic contribution to the shielding tensor (ppm): -548.000 16.291 54.436 32.908 -503.757 -42.395 53.767 -40.363 -112.861 Total shielding tensor (ppm): -130.316 7.074 47.724 23.036 -103.555 -38.282 47.592 -36.660 261.274 Diagonalized sT*s matrix: sDSO 396.045 423.014 372.963 iso= 397.340 sPSO -493.370 -568.623 -102.625 iso= -388.206 --------------- --------------- --------------- Total -97.325 -145.609 270.338 iso= 9.134 Orientation: X 0.4243679 -0.8990305 0.1079636 Y 0.9045989 0.4156381 -0.0945819 Z 0.0401582 0.1378013 0.9896454 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 396.379 1.859 -0.742 1.645 424.135 2.954 -1.799 2.694 384.593 Paramagnetic contribution to the shielding tensor (ppm): -535.282 45.382 61.526 12.589 -738.070 -54.277 57.114 -62.084 -74.206 Total shielding tensor (ppm): -138.904 47.241 60.784 14.234 -313.935 -51.324 55.315 -59.390 310.387 Diagonalized sT*s matrix: sDSO 397.756 387.987 419.364 iso= 401.703 sPSO -536.494 -131.342 -679.723 iso= -449.186 --------------- --------------- --------------- Total -138.738 256.645 -260.359 iso= -47.484 Orientation: X -0.9815091 0.0546590 0.1834457 Y -0.1660096 0.2340325 -0.9579507 Z 0.0952929 0.9706911 0.2206311 -------------- Nucleus 12C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.271 -9.284 -2.489 -7.185 251.210 3.612 -3.634 5.089 231.978 Paramagnetic contribution to the shielding tensor (ppm): -114.283 -13.080 -0.914 -13.645 -86.835 1.971 1.318 4.209 -101.220 Total shielding tensor (ppm): 133.988 -22.364 -3.403 -20.830 164.375 5.583 -2.316 9.298 130.758 Diagonalized sT*s matrix: sDSO 242.039 231.119 258.301 iso= 243.820 sPSO -119.377 -101.604 -81.356 iso= -100.779 --------------- --------------- --------------- Total 122.662 129.515 176.945 iso= 143.041 Orientation: X 0.8722799 -0.1937289 -0.4489955 Y 0.4707606 0.0841995 0.8782340 Z -0.1323341 -0.9774352 0.1646455 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.640 -5.746 0.555 -2.341 22.550 0.480 1.627 0.148 15.825 Paramagnetic contribution to the shielding tensor (ppm): -7.747 4.639 -0.147 -0.680 5.306 0.105 -0.953 0.389 7.395 Total shielding tensor (ppm): 31.893 -1.107 0.408 -3.021 27.856 0.585 0.674 0.538 23.220 Diagonalized sT*s matrix: sDSO 15.782 22.119 40.115 iso= 26.005 sPSO 7.295 5.005 -7.347 iso= 1.651 --------------- --------------- --------------- Total 23.077 27.124 32.768 iso= 27.656 Orientation: X -0.0916286 0.3588279 -0.9288954 Y -0.1582776 0.9157128 0.3693484 Z 0.9831340 0.1808662 -0.0271110 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.368 1.625 -2.929 4.967 26.069 -0.548 -2.510 0.237 18.355 Paramagnetic contribution to the shielding tensor (ppm): -18.058 -0.197 2.534 -4.377 0.231 1.095 2.197 0.328 2.192 Total shielding tensor (ppm): 25.309 1.428 -0.395 0.590 26.299 0.546 -0.313 0.565 20.547 Diagonalized sT*s matrix: sDSO 18.125 36.333 33.334 iso= 29.264 sPSO 2.327 -11.570 -6.392 iso= -5.212 --------------- --------------- --------------- Total 20.451 24.763 26.941 iso= 24.052 Orientation: X 0.0968145 -0.8538904 -0.5113688 Y -0.1092316 0.5015634 -0.8581973 Z 0.9892903 0.1389436 -0.0447132 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.903 1.674 -1.701 -2.844 35.679 -6.028 0.366 -6.611 26.289 Paramagnetic contribution to the shielding tensor (ppm): 1.606 -2.739 0.701 3.454 -5.098 2.988 -1.739 3.159 -3.211 Total shielding tensor (ppm): 26.509 -1.065 -1.001 0.609 30.581 -3.040 -1.373 -3.451 23.078 Diagonalized sT*s matrix: sDSO 23.052 25.221 38.598 iso= 28.957 sPSO -1.471 1.569 -6.800 iso= -2.234 --------------- --------------- --------------- Total 21.581 26.790 31.797 iso= 26.723 Orientation: X 0.2364487 0.9701698 0.0535038 Y 0.3276681 -0.1314563 0.9356029 Z 0.9147271 -0.2036906 -0.3489763 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.800 -1.257 -0.215 -3.439 27.474 7.474 -5.796 9.464 34.121 Paramagnetic contribution to the shielding tensor (ppm): 3.635 0.025 -0.721 2.741 0.520 -3.262 5.083 -4.316 -5.027 Total shielding tensor (ppm): 25.434 -1.232 -0.936 -0.698 27.994 4.212 -0.714 5.148 29.094 Diagonalized sT*s matrix: sDSO 22.016 21.107 40.272 iso= 27.798 sPSO 1.796 4.151 -6.819 iso= -0.291 --------------- --------------- --------------- Total 23.812 25.258 33.453 iso= 27.507 Orientation: X 0.1192028 0.9813770 -0.1506314 Y 0.7464750 0.0114487 0.6653150 Z -0.6546494 0.1917500 0.7312087 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.721 -1.707 -0.879 -1.639 43.502 2.491 -0.774 2.333 23.392 Paramagnetic contribution to the shielding tensor (ppm): -4.458 2.133 0.363 1.159 -14.948 -1.561 0.139 -1.491 -3.860 Total shielding tensor (ppm): 24.263 0.427 -0.516 -0.480 28.554 0.931 -0.634 0.842 19.532 Diagonalized sT*s matrix: sDSO 23.040 28.711 43.865 iso= 31.872 sPSO -3.660 -4.382 -15.223 iso= -7.755 --------------- --------------- --------------- Total 19.379 24.328 28.642 iso= 24.117 Orientation: X 0.1155594 -0.9929177 0.0275781 Y -0.0950433 -0.0386896 -0.9947210 Z 0.9887430 0.1123282 -0.0988411 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 74.691 49.924 1 C 28.596 53.083 2 N 111.831 45.481 3 C 22.635 85.998 4 C 65.947 95.947 5 C 25.787 112.107 6 N 72.397 133.254 7 C 36.548 81.943 8 N -6.957 330.066 9 H 24.220 3.832 10 O 9.134 391.805 11 O -47.484 -319.312 12 C 143.041 50.856 13 H 27.656 7.668 14 H 24.052 4.334 15 H 26.723 7.611 16 H 27.507 8.918 17 H 24.117 6.788 NMR shielding tensor and spin rotation calculation done in 31.0 sec Maximum memory used throughout the entire PROP-calculation: 237.9 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 ... 1907.842 sec (= 31.797 min) Startup calculation ... 11.135 sec (= 0.186 min) 0.6 % SCF iterations ... 934.396 sec (= 15.573 min) 49.0 % Property integrals ... 872.500 sec (= 14.542 min) 45.7 % SCF Response ... 57.372 sec (= 0.956 min) 3.0 % Property calculations ... 32.438 sec (= 0.541 min) 1.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 31 minutes 48 seconds 206 msec