***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 11:01:47 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 17473 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****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 : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 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 ... 1278 Number of shells ... 390 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 ... 6588 # of shells in Aux-J ... 1464 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6588 # of shells in Aux-JK ... 1464 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6588 # of shells in Aux-C ... 1464 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390 => 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 ... 76245 Shell pairs after pre-screening ... 50840 Total number of primitive shell pairs ... 146388 Primitive shell pairs kept ... 76288 la=0 lb=0: 6654 shell pairs la=1 lb=0: 11325 shell pairs la=1 lb=1: 4847 shell pairs la=2 lb=0: 7115 shell pairs la=2 lb=1: 6125 shell pairs la=2 lb=2: 1974 shell pairs la=3 lb=0: 3704 shell pairs la=3 lb=1: 3239 shell pairs la=3 lb=2: 2043 shell pairs la=3 lb=3: 568 shell pairs la=4 lb=0: 1190 shell pairs la=4 lb=1: 994 shell pairs la=4 lb=2: 647 shell pairs la=4 lb=3: 353 shell pairs la=4 lb=4: 62 shell pairs Checking whether 4 symmetric matrices of dimension 1278 fit in memory :Max Core in MB = 4096.00 MB in use = 70.50 MB left = 4025.50 MB needed = 24.94 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 6.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 6.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.613e-06 Time for diagonalization ... 0.569 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.253 sec Total time needed ... 1.356 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 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 25.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 579.1 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 6588 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1278 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 ( 4.5 sec) Making the grid ... done ( 0.4 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 3.6 sec) promolecular density results # of electrons = 85.998296672 EX = -74.971043197 EC = -2.928123126 EX+EC = -77.899166323 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.7 sec) Back transforming the eigenvectors ... done ( 1.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 11.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 12.2 sec Maximum memory used throughout the entire GUESS-calculation: 289.6 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 -601.0282042883832219 0.00e+00 3.65e-04 6.09e-02 3.05e-01 0.700 67.1 2 -601.2042023652811622 -1.76e-01 2.18e-04 2.17e-02 8.62e-02 0.700 60.9 ***Turning on AO-DIIS*** 3 -601.2486997199061989 -4.45e-02 9.60e-05 8.48e-03 3.29e-02 0.700 59.9 4 -601.2838073641648862 -3.51e-02 1.67e-04 1.97e-02 2.60e-02 0.000 58.5 5 -601.3669438308938879 -8.31e-02 5.72e-05 5.50e-03 1.01e-02 0.000 60.5 6 -601.3680236271604826 -1.08e-03 2.99e-05 2.69e-03 4.01e-03 0.000 56.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -601.3681265846214501 -1.03e-04 1.50e-05 1.80e-03 1.84e-03 55.2 *** Restarting incremental Fock matrix formation *** 8 -601.3681454226934875 -1.88e-05 1.28e-05 1.10e-03 1.13e-04 63.3 9 -601.3681461832782134 -7.61e-07 3.48e-06 3.21e-04 2.38e-04 52.8 10 -601.3681479009712803 -1.72e-06 4.26e-06 3.76e-04 1.66e-04 48.5 11 -601.3681470995381915 8.01e-07 1.15e-06 1.04e-04 1.87e-04 53.3 12 -601.3681480808670585 -9.81e-07 2.39e-06 2.16e-04 5.10e-05 47.9 13 -601.3681485877164050 -5.07e-07 7.01e-07 5.96e-05 5.33e-05 48.8 14 -601.3681480552331777 5.32e-07 1.09e-06 9.23e-05 2.70e-05 46.4 15 -601.3681476515664599 4.04e-07 5.68e-07 5.08e-05 3.33e-05 46.4 16 -601.3681483496304736 -6.98e-07 4.18e-07 4.25e-05 5.29e-06 45.2 17 -601.3681482441586468 1.05e-07 1.57e-07 1.23e-05 1.15e-05 44.2 18 -601.3681481175617591 1.27e-07 3.74e-07 4.15e-05 2.61e-06 41.7 19 -601.3681482010233594 -8.35e-08 1.60e-07 1.79e-05 4.75e-06 42.7 20 -601.3681481000619442 1.01e-07 4.47e-07 6.00e-05 1.33e-06 39.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -601.36814786682930 Eh -16364.05924 eV Components: Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV Electronic Energy : -1300.48370500768488 Eh -35387.96070 eV One Electron Energy: -2205.23486436923486 Eh -60007.49138 eV Two Electron Energy: 904.75115936154998 Eh 24619.53068 eV Virial components: Potential Energy : -1200.11398765129320 Eh -32656.76184 eV Kinetic Energy : 598.74583978446390 Eh 16292.70261 eV Virial Ratio : 2.00437966814652 DFT components: N(Alpha) : 43.000043756413 electrons N(Beta) : 43.000043756413 electrons N(Total) : 86.000087512827 electrons E(X) : -76.068891003633 Eh E(C) : -2.927810664227 Eh E(XC) : -78.996701667860 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0096e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.9970e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4739e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8372e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3340e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0330e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.736211 -509.8382 1 2.0000 -18.732694 -509.7425 2 2.0000 -14.077539 -383.0693 3 2.0000 -14.060650 -382.6097 4 2.0000 -14.044736 -382.1767 5 2.0000 -14.005012 -381.0958 6 2.0000 -10.027752 -272.8690 7 2.0000 -10.008056 -272.3331 8 2.0000 -9.979329 -271.5514 9 2.0000 -9.976877 -271.4846 10 2.0000 -9.943904 -270.5874 11 2.0000 -9.931477 -270.2492 12 2.0000 -0.991054 -26.9680 13 2.0000 -0.968718 -26.3602 14 2.0000 -0.958710 -26.0878 15 2.0000 -0.899002 -24.4631 16 2.0000 -0.856004 -23.2930 17 2.0000 -0.827134 -22.5075 18 2.0000 -0.722883 -19.6706 19 2.0000 -0.666558 -18.1380 20 2.0000 -0.629839 -17.1388 21 2.0000 -0.606826 -16.5126 22 2.0000 -0.584242 -15.8980 23 2.0000 -0.548691 -14.9306 24 2.0000 -0.516485 -14.0543 25 2.0000 -0.477925 -13.0050 26 2.0000 -0.457140 -12.4394 27 2.0000 -0.454448 -12.3662 28 2.0000 -0.420781 -11.4500 29 2.0000 -0.417164 -11.3516 30 2.0000 -0.415334 -11.3018 31 2.0000 -0.394018 -10.7218 32 2.0000 -0.393432 -10.7058 33 2.0000 -0.381884 -10.3916 34 2.0000 -0.362948 -9.8763 35 2.0000 -0.354282 -9.6405 36 2.0000 -0.311167 -8.4673 37 2.0000 -0.276467 -7.5231 38 2.0000 -0.270061 -7.3487 39 2.0000 -0.257496 -7.0068 40 2.0000 -0.255854 -6.9621 41 2.0000 -0.230273 -6.2661 42 2.0000 -0.209189 -5.6923 43 0.0000 -0.081519 -2.2182 44 0.0000 -0.031483 -0.8567 45 0.0000 -0.029404 -0.8001 46 0.0000 -0.023931 -0.6512 47 0.0000 -0.009488 -0.2582 48 0.0000 0.002859 0.0778 49 0.0000 0.009928 0.2702 50 0.0000 0.023349 0.6354 51 0.0000 0.026407 0.7186 52 0.0000 0.038671 1.0523 53 0.0000 0.048118 1.3094 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.306061 1 C : 0.493290 2 N : -0.218822 3 C : 0.413711 4 C : -0.011534 5 C : 0.255556 6 N : -0.185215 7 C : 0.076421 8 N : -0.363816 9 C : -0.192531 10 O : -0.450937 11 O : -0.473051 12 H : 0.112468 13 H : 0.221933 14 H : 0.129299 15 H : 0.128703 16 H : 0.119001 17 H : 0.251585 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.480159 s : 3.480159 pz : 1.538040 p : 3.741883 px : 1.129114 py : 1.074729 dz2 : 0.009456 d : 0.077345 dxz : 0.009704 dyz : 0.013553 dx2y2 : 0.018342 dxy : 0.026290 f0 : 0.001127 f : 0.006270 f+1 : 0.000874 f-1 : 0.000896 f+2 : 0.000593 f-2 : 0.000483 f+3 : 0.001437 f-3 : 0.000860 g0 : 0.000016 g : 0.000404 g+1 : 0.000015 g-1 : 0.000026 g+2 : 0.000025 g-2 : 0.000029 g+3 : 0.000009 g-3 : 0.000059 g+4 : 0.000113 g-4 : 0.000112 1 C s : 2.947639 s : 2.947639 pz : 0.840168 p : 2.326395 px : 0.754780 py : 0.731447 dz2 : 0.011101 d : 0.211174 dxz : 0.059750 dyz : 0.039279 dx2y2 : 0.051638 dxy : 0.049406 f0 : 0.002426 f : 0.019913 f+1 : 0.001838 f-1 : 0.001368 f+2 : 0.002519 f-2 : 0.002480 f+3 : 0.006205 f-3 : 0.003077 g0 : 0.000068 g : 0.001588 g+1 : 0.000150 g-1 : 0.000100 g+2 : 0.000119 g-2 : 0.000121 g+3 : 0.000046 g-3 : 0.000204 g+4 : 0.000396 g-4 : 0.000385 2 N s : 3.473766 s : 3.473766 pz : 1.500817 p : 3.594104 px : 1.051601 py : 1.041686 dz2 : 0.011062 d : 0.142124 dxz : 0.020909 dyz : 0.023847 dx2y2 : 0.039409 dxy : 0.046896 f0 : 0.001388 f : 0.008336 f+1 : 0.000940 f-1 : 0.000900 f+2 : 0.000819 f-2 : 0.000782 f+3 : 0.002444 f-3 : 0.001063 g0 : 0.000019 g : 0.000492 g+1 : 0.000033 g-1 : 0.000036 g+2 : 0.000030 g-2 : 0.000037 g+3 : 0.000011 g-3 : 0.000073 g+4 : 0.000124 g-4 : 0.000129 3 C s : 2.992185 s : 2.992185 pz : 0.817495 p : 2.395319 px : 0.803348 py : 0.774476 dz2 : 0.008626 d : 0.180738 dxz : 0.024962 dyz : 0.059224 dx2y2 : 0.013984 dxy : 0.073942 f0 : 0.002116 f : 0.016670 f+1 : 0.001074 f-1 : 0.001625 f+2 : 0.002134 f-2 : 0.001867 f+3 : 0.005361 f-3 : 0.002493 g0 : 0.000053 g : 0.001377 g+1 : 0.000053 g-1 : 0.000158 g+2 : 0.000109 g-2 : 0.000089 g+3 : 0.000017 g-3 : 0.000197 g+4 : 0.000348 g-4 : 0.000352 4 C s : 3.185936 s : 3.185936 pz : 1.091654 p : 2.702062 px : 0.741465 py : 0.868944 dz2 : 0.010059 d : 0.108068 dxz : 0.038515 dyz : 0.022102 dx2y2 : 0.019672 dxy : 0.017721 f0 : 0.002298 f : 0.014729 f+1 : 0.001687 f-1 : 0.001023 f+2 : 0.002228 f-2 : 0.000842 f+3 : 0.003715 f-3 : 0.002936 g0 : 0.000035 g : 0.000737 g+1 : 0.000073 g-1 : 0.000039 g+2 : 0.000070 g-2 : 0.000035 g+3 : 0.000061 g-3 : 0.000073 g+4 : 0.000177 g-4 : 0.000175 5 C s : 3.066835 s : 3.066835 pz : 0.950773 p : 2.529994 px : 0.775427 py : 0.803794 dz2 : 0.007833 d : 0.129185 dxz : 0.046585 dyz : 0.028769 dx2y2 : 0.034142 dxy : 0.011856 f0 : 0.002476 f : 0.017444 f+1 : 0.001970 f-1 : 0.001116 f+2 : 0.002306 f-2 : 0.001674 f+3 : 0.005721 f-3 : 0.002181 g0 : 0.000046 g : 0.000985 g+1 : 0.000102 g-1 : 0.000060 g+2 : 0.000075 g-2 : 0.000071 g+3 : 0.000019 g-3 : 0.000142 g+4 : 0.000229 g-4 : 0.000240 6 N s : 3.413520 s : 3.413520 pz : 1.462444 p : 3.668356 px : 1.100484 py : 1.105427 dz2 : 0.008078 d : 0.095284 dxz : 0.027601 dyz : 0.010173 dx2y2 : 0.023719 dxy : 0.025714 f0 : 0.001191 f : 0.007574 f+1 : 0.000866 f-1 : 0.000931 f+2 : 0.001061 f-2 : 0.000615 f+3 : 0.000970 f-3 : 0.001939 g0 : 0.000018 g : 0.000480 g+1 : 0.000040 g-1 : 0.000030 g+2 : 0.000034 g-2 : 0.000027 g+3 : 0.000065 g-3 : 0.000012 g+4 : 0.000119 g-4 : 0.000138 7 C s : 3.074644 s : 3.074644 pz : 0.939609 p : 2.680396 px : 0.974077 py : 0.766709 dz2 : 0.005968 d : 0.152892 dxz : 0.015469 dyz : 0.040214 dx2y2 : 0.064215 dxy : 0.027026 f0 : 0.001992 f : 0.014700 f+1 : 0.001407 f-1 : 0.001209 f+2 : 0.000662 f-2 : 0.002508 f+3 : 0.003136 f-3 : 0.003786 g0 : 0.000038 g : 0.000947 g+1 : 0.000044 g-1 : 0.000098 g+2 : 0.000057 g-2 : 0.000090 g+3 : 0.000111 g-3 : 0.000033 g+4 : 0.000229 g-4 : 0.000247 8 N s : 3.691321 s : 3.691321 pz : 1.203491 p : 3.593631 px : 1.014696 py : 1.375444 dz2 : 0.007950 d : 0.072256 dxz : 0.015334 dyz : 0.014065 dx2y2 : 0.012835 dxy : 0.022071 f0 : 0.000983 f : 0.006224 f+1 : 0.000637 f-1 : 0.000498 f+2 : 0.000333 f-2 : 0.001239 f+3 : 0.001310 f-3 : 0.001224 g0 : 0.000022 g : 0.000384 g+1 : 0.000030 g-1 : 0.000040 g+2 : 0.000014 g-2 : 0.000040 g+3 : 0.000028 g-3 : 0.000044 g+4 : 0.000080 g-4 : 0.000087 9 C s : 3.271872 s : 3.271872 pz : 1.056315 p : 2.824744 px : 1.041041 py : 0.727388 dz2 : 0.011378 d : 0.088175 dxz : 0.013211 dyz : 0.029660 dx2y2 : 0.017939 dxy : 0.015987 f0 : 0.000924 f : 0.007161 f+1 : 0.000652 f-1 : 0.000988 f+2 : 0.001612 f-2 : 0.000310 f+3 : 0.001404 f-3 : 0.001272 g0 : 0.000053 g : 0.000579 g+1 : 0.000058 g-1 : 0.000073 g+2 : 0.000090 g-2 : 0.000050 g+3 : 0.000016 g-3 : 0.000064 g+4 : 0.000082 g-4 : 0.000091 10 O s : 3.891275 s : 3.891275 pz : 1.466660 p : 4.519957 px : 1.353931 py : 1.699366 dz2 : 0.004034 d : 0.036527 dxz : 0.012051 dyz : 0.002776 dx2y2 : 0.008633 dxy : 0.009033 f0 : 0.000373 f : 0.002968 f+1 : 0.000297 f-1 : 0.000099 f+2 : 0.000397 f-2 : 0.000436 f+3 : 0.000828 f-3 : 0.000539 g0 : 0.000014 g : 0.000210 g+1 : 0.000035 g-1 : 0.000008 g+2 : 0.000015 g-2 : 0.000016 g+3 : 0.000009 g-3 : 0.000034 g+4 : 0.000047 g-4 : 0.000032 11 O s : 3.910610 s : 3.910610 pz : 1.449779 p : 4.522448 px : 1.791349 py : 1.281320 dz2 : 0.003851 d : 0.036843 dxz : 0.000403 dyz : 0.014136 dx2y2 : 0.009790 dxy : 0.008663 f0 : 0.000406 f : 0.002939 f+1 : 0.000053 f-1 : 0.000244 f+2 : 0.000793 f-2 : 0.000038 f+3 : 0.000907 f-3 : 0.000497 g0 : 0.000009 g : 0.000211 g+1 : 0.000000 g-1 : 0.000050 g+2 : 0.000018 g-2 : 0.000008 g+3 : 0.000002 g-3 : 0.000040 g+4 : 0.000032 g-4 : 0.000052 12 H s : 0.842627 s : 0.842627 pz : 0.016111 p : 0.040570 px : 0.015103 py : 0.009356 dz2 : 0.001392 d : 0.004301 dxz : 0.001298 dyz : 0.000661 dx2y2 : 0.000649 dxy : 0.000301 f0 : 0.000012 f : 0.000034 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.710739 s : 0.710739 pz : 0.026210 p : 0.060556 px : 0.018919 py : 0.015426 dz2 : 0.000549 d : 0.006668 dxz : 0.001986 dyz : 0.000896 dx2y2 : 0.001810 dxy : 0.001427 f0 : 0.000019 f : 0.000105 f+1 : 0.000009 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000028 f+3 : 0.000028 f-3 : 0.000010 14 H s : 0.828446 s : 0.828446 pz : 0.016588 p : 0.038685 px : 0.015508 py : 0.006588 dz2 : 0.000321 d : 0.003552 dxz : 0.001281 dyz : 0.000080 dx2y2 : 0.000648 dxy : 0.001222 f0 : 0.000005 f : 0.000019 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000003 15 H s : 0.827176 s : 0.827176 pz : 0.012205 p : 0.039744 px : 0.016779 py : 0.010760 dz2 : 0.001482 d : 0.004343 dxz : 0.000573 dyz : 0.000605 dx2y2 : 0.000896 dxy : 0.000787 f0 : 0.000009 f : 0.000034 f+1 : 0.000007 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000005 f-3 : 0.000001 16 H s : 0.836090 s : 0.836090 pz : 0.014178 p : 0.040450 px : 0.016197 py : 0.010075 dz2 : 0.000437 d : 0.004424 dxz : 0.001481 dyz : 0.000244 dx2y2 : 0.001245 dxy : 0.001017 f0 : 0.000004 f : 0.000036 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000012 f-3 : 0.000002 17 H s : 0.681681 s : 0.681681 pz : 0.027498 p : 0.060364 px : 0.014249 py : 0.018617 dz2 : 0.000580 d : 0.006276 dxz : 0.000470 dyz : 0.002122 dx2y2 : 0.001604 dxy : 0.001500 f0 : 0.000019 f : 0.000094 f+1 : 0.000004 f-1 : 0.000012 f+2 : 0.000013 f-2 : 0.000016 f+3 : 0.000008 f-3 : 0.000021 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.464967 1 C : -0.563085 2 N : 0.224125 3 C : -0.505402 4 C : -0.123107 5 C : -0.279341 6 N : 0.464516 7 C : -0.068985 8 N : 0.223003 9 C : 0.277413 10 O : 0.223734 11 O : 0.207988 12 H : -0.059496 13 H : -0.144738 14 H : -0.075881 15 H : -0.063605 16 H : -0.068123 17 H : -0.133983 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.729459 s : 2.729459 pz : 1.207693 p : 3.381365 px : 1.087951 py : 1.085721 dz2 : 0.042271 d : 0.389418 dxz : 0.035761 dyz : 0.059499 dx2y2 : 0.117788 dxy : 0.134100 f0 : 0.002863 f : 0.032686 f+1 : 0.002557 f-1 : 0.002918 f+2 : 0.004186 f-2 : 0.003165 f+3 : 0.011315 f-3 : 0.005683 g0 : 0.000116 g : 0.002105 g+1 : 0.000162 g-1 : 0.000265 g+2 : 0.000230 g-2 : 0.000273 g+3 : 0.000112 g-3 : 0.000208 g+4 : 0.000353 g-4 : 0.000386 1 C s : 2.576438 s : 2.576438 pz : 0.746830 p : 2.588543 px : 0.962452 py : 0.879261 dz2 : 0.098242 d : 1.200273 dxz : 0.215880 dyz : 0.160446 dx2y2 : 0.365056 dxy : 0.360648 f0 : 0.009579 f : 0.183751 f+1 : 0.013729 f-1 : 0.009421 f+2 : 0.025068 f-2 : 0.026154 f+3 : 0.065114 f-3 : 0.034687 g0 : 0.000871 g : 0.014080 g+1 : 0.002235 g-1 : 0.001270 g+2 : 0.001531 g-2 : 0.001570 g+3 : 0.000436 g-3 : 0.001005 g+4 : 0.002995 g-4 : 0.002168 2 N s : 2.736804 s : 2.736804 pz : 1.232535 p : 3.431740 px : 1.117052 py : 1.082153 dz2 : 0.045560 d : 0.556626 dxz : 0.084204 dyz : 0.089712 dx2y2 : 0.155195 dxy : 0.181956 f0 : 0.004615 f : 0.047888 f+1 : 0.003504 f-1 : 0.002912 f+2 : 0.006106 f-2 : 0.006482 f+3 : 0.018102 f-3 : 0.006168 g0 : 0.000131 g : 0.002816 g+1 : 0.000335 g-1 : 0.000328 g+2 : 0.000281 g-2 : 0.000317 g+3 : 0.000094 g-3 : 0.000322 g+4 : 0.000499 g-4 : 0.000510 3 C s : 2.595941 s : 2.595941 pz : 0.731930 p : 2.616566 px : 0.886419 py : 0.998216 dz2 : 0.086430 d : 1.124657 dxz : 0.116698 dyz : 0.228379 dx2y2 : 0.279010 dxy : 0.414140 f0 : 0.008846 f : 0.155554 f+1 : 0.006501 f-1 : 0.013909 f+2 : 0.024712 f-2 : 0.015737 f+3 : 0.058449 f-3 : 0.027401 g0 : 0.000612 g : 0.012685 g+1 : 0.000586 g-1 : 0.002504 g+2 : 0.001218 g-2 : 0.001430 g+3 : 0.000185 g-3 : 0.001033 g+4 : 0.002021 g-4 : 0.003095 4 C s : 2.569417 s : 2.569417 pz : 0.879541 p : 2.728118 px : 0.881563 py : 0.967014 dz2 : 0.071585 d : 0.722015 dxz : 0.131625 dyz : 0.090304 dx2y2 : 0.224598 dxy : 0.203902 f0 : 0.007035 f : 0.097824 f+1 : 0.008672 f-1 : 0.004948 f+2 : 0.020101 f-2 : 0.006378 f+3 : 0.028783 f-3 : 0.021907 g0 : 0.000324 g : 0.005734 g+1 : 0.000794 g-1 : 0.000419 g+2 : 0.000736 g-2 : 0.000421 g+3 : 0.000476 g-3 : 0.000282 g+4 : 0.000995 g-4 : 0.001285 5 C s : 2.560676 s : 2.560676 pz : 0.794232 p : 2.655150 px : 0.904079 py : 0.956838 dz2 : 0.083770 d : 0.926425 dxz : 0.174071 dyz : 0.129174 dx2y2 : 0.259920 dxy : 0.279490 f0 : 0.007436 f : 0.129344 f+1 : 0.010819 f-1 : 0.006264 f+2 : 0.019484 f-2 : 0.017178 f+3 : 0.047421 f-3 : 0.020742 g0 : 0.000455 g : 0.007746 g+1 : 0.001178 g-1 : 0.000701 g+2 : 0.000824 g-2 : 0.000848 g+3 : 0.000228 g-3 : 0.000569 g+4 : 0.001684 g-4 : 0.001261 6 N s : 2.709100 s : 2.709100 pz : 1.150682 p : 3.320342 px : 1.077964 py : 1.091696 dz2 : 0.037480 d : 0.459933 dxz : 0.099537 dyz : 0.044170 dx2y2 : 0.131561 dxy : 0.147186 f0 : 0.002478 f : 0.043533 f+1 : 0.002866 f-1 : 0.002784 f+2 : 0.008367 f-2 : 0.004804 f+3 : 0.006314 f-3 : 0.015920 g0 : 0.000104 g : 0.002576 g+1 : 0.000390 g-1 : 0.000275 g+2 : 0.000340 g-2 : 0.000251 g+3 : 0.000143 g-3 : 0.000132 g+4 : 0.000569 g-4 : 0.000373 7 C s : 2.596042 s : 2.596042 pz : 0.779499 p : 2.618043 px : 0.948149 py : 0.890394 dz2 : 0.061902 d : 0.738317 dxz : 0.048686 dyz : 0.160398 dx2y2 : 0.280530 dxy : 0.186800 f0 : 0.006200 f : 0.109885 f+1 : 0.006286 f-1 : 0.007830 f+2 : 0.005889 f-2 : 0.023441 f+3 : 0.026777 f-3 : 0.033462 g0 : 0.000340 g : 0.006698 g+1 : 0.000393 g-1 : 0.001271 g+2 : 0.000630 g-2 : 0.000940 g+3 : 0.000426 g-3 : 0.000195 g+4 : 0.001118 g-4 : 0.001384 8 N s : 2.916304 s : 2.916304 pz : 1.043093 p : 3.460110 px : 1.088048 py : 1.328969 dz2 : 0.034641 d : 0.353993 dxz : 0.079876 dyz : 0.026937 dx2y2 : 0.100816 dxy : 0.111723 f0 : 0.002664 f : 0.044107 f+1 : 0.002749 f-1 : 0.002463 f+2 : 0.002155 f-2 : 0.009579 f+3 : 0.013430 f-3 : 0.011067 g0 : 0.000136 g : 0.002482 g+1 : 0.000371 g-1 : 0.000130 g+2 : 0.000154 g-2 : 0.000257 g+3 : 0.000192 g-3 : 0.000164 g+4 : 0.000529 g-4 : 0.000548 9 C s : 2.535950 s : 2.535950 pz : 0.949888 p : 2.681056 px : 0.957728 py : 0.773440 dz2 : 0.064052 d : 0.444786 dxz : 0.056187 dyz : 0.121784 dx2y2 : 0.111184 dxy : 0.091581 f0 : 0.006939 f : 0.058703 f+1 : 0.003850 f-1 : 0.008959 f+2 : 0.011563 f-2 : 0.003709 f+3 : 0.011004 f-3 : 0.012678 g0 : 0.000117 g : 0.002092 g+1 : 0.000007 g-1 : 0.000438 g+2 : 0.000221 g-2 : 0.000108 g+3 : 0.000029 g-3 : 0.000333 g+4 : 0.000364 g-4 : 0.000477 10 O s : 3.276453 s : 3.276453 pz : 1.343478 p : 4.338352 px : 1.467494 py : 1.527380 dz2 : 0.015440 d : 0.142747 dxz : 0.032488 dyz : 0.007970 dx2y2 : 0.043421 dxy : 0.043429 f0 : 0.001652 f : 0.017074 f+1 : 0.001945 f-1 : 0.000621 f+2 : 0.001733 f-2 : 0.001876 f+3 : 0.005583 f-3 : 0.003664 g0 : 0.000090 g : 0.001639 g+1 : 0.000198 g-1 : 0.000044 g+2 : 0.000112 g-2 : 0.000119 g+3 : 0.000081 g-3 : 0.000202 g+4 : 0.000509 g-4 : 0.000284 11 O s : 3.289042 s : 3.289042 pz : 1.324734 p : 4.343066 px : 1.557886 py : 1.460446 dz2 : 0.014534 d : 0.141559 dxz : 0.000776 dyz : 0.035801 dx2y2 : 0.040597 dxy : 0.049852 f0 : 0.001651 f : 0.016750 f+1 : 0.000389 f-1 : 0.001950 f+2 : 0.002897 f-2 : 0.000166 f+3 : 0.006338 f-3 : 0.003358 g0 : 0.000065 g : 0.001594 g+1 : 0.000004 g-1 : 0.000246 g+2 : 0.000140 g-2 : 0.000078 g+3 : 0.000024 g-3 : 0.000200 g+4 : 0.000272 g-4 : 0.000566 12 H s : 0.777576 s : 0.777576 pz : 0.099973 p : 0.221854 px : 0.069090 py : 0.052791 dz2 : 0.018262 d : 0.058482 dxz : 0.016889 dyz : 0.012790 dx2y2 : 0.006359 dxy : 0.004183 f0 : 0.000434 f : 0.001584 f+1 : 0.000290 f-1 : 0.000277 f+2 : 0.000301 f-2 : 0.000208 f+3 : 0.000041 f-3 : 0.000033 13 H s : 0.698605 s : 0.698605 pz : 0.103257 p : 0.326182 px : 0.132505 py : 0.090420 dz2 : 0.008744 d : 0.114945 dxz : 0.031282 dyz : 0.013267 dx2y2 : 0.033615 dxy : 0.028036 f0 : 0.000740 f : 0.005006 f+1 : 0.000435 f-1 : 0.000224 f+2 : 0.000234 f-2 : 0.001072 f+3 : 0.001374 f-3 : 0.000926 14 H s : 0.807169 s : 0.807169 pz : 0.065659 p : 0.211476 px : 0.106462 py : 0.039356 dz2 : 0.004835 d : 0.055636 dxz : 0.019398 dyz : 0.000715 dx2y2 : 0.013719 dxy : 0.016971 f0 : 0.000202 f : 0.001600 f+1 : 0.000195 f-1 : 0.000030 f+2 : 0.000354 f-2 : 0.000050 f+3 : 0.000331 f-3 : 0.000438 15 H s : 0.770874 s : 0.770874 pz : 0.089974 p : 0.231270 px : 0.090234 py : 0.051063 dz2 : 0.019395 d : 0.059839 dxz : 0.011844 dyz : 0.009211 dx2y2 : 0.010237 dxy : 0.009152 f0 : 0.000330 f : 0.001622 f+1 : 0.000373 f-1 : 0.000095 f+2 : 0.000278 f-2 : 0.000292 f+3 : 0.000164 f-3 : 0.000089 16 H s : 0.770050 s : 0.770050 pz : 0.069484 p : 0.236421 px : 0.111032 py : 0.055905 dz2 : 0.006271 d : 0.060024 dxz : 0.019344 dyz : 0.003309 dx2y2 : 0.016038 dxy : 0.015062 f0 : 0.000177 f : 0.001628 f+1 : 0.000257 f-1 : 0.000060 f+2 : 0.000235 f-2 : 0.000191 f+3 : 0.000439 f-3 : 0.000270 17 H s : 0.702764 s : 0.702764 pz : 0.104827 p : 0.317855 px : 0.077350 py : 0.135677 dz2 : 0.008887 d : 0.108456 dxz : 0.007765 dyz : 0.034486 dx2y2 : 0.029414 dxy : 0.027905 f0 : 0.000687 f : 0.004907 f+1 : 0.000185 f-1 : 0.000522 f+2 : 0.000530 f-2 : 0.000735 f+3 : 0.000906 f-3 : 0.001343 ***************************** * 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 7.3061 7.0000 -0.3061 3.2245 3.2245 0.0000 1 C 5.5067 6.0000 0.4933 4.0995 4.0995 0.0000 2 N 7.2188 7.0000 -0.2188 3.2962 3.2962 0.0000 3 C 5.5863 6.0000 0.4137 4.0724 4.0724 0.0000 4 C 6.0115 6.0000 -0.0115 3.7655 3.7655 -0.0000 5 C 5.7444 6.0000 0.2556 3.9649 3.9649 -0.0000 6 N 7.1852 7.0000 -0.1852 3.4281 3.4281 0.0000 7 C 5.9236 6.0000 0.0764 4.0637 4.0637 -0.0000 8 N 7.3638 7.0000 -0.3638 3.0319 3.0319 -0.0000 9 C 6.1925 6.0000 -0.1925 3.9036 3.9036 -0.0000 10 O 8.4509 8.0000 -0.4509 2.0272 2.0272 -0.0000 11 O 8.4731 8.0000 -0.4731 2.0052 2.0052 -0.0000 12 H 0.8875 1.0000 0.1125 1.0090 1.0090 0.0000 13 H 0.7781 1.0000 0.2219 1.0289 1.0289 -0.0000 14 H 0.8707 1.0000 0.1293 1.0186 1.0186 -0.0000 15 H 0.8713 1.0000 0.1287 1.0067 1.0067 -0.0000 16 H 0.8810 1.0000 0.1190 1.0136 1.0136 -0.0000 17 H 0.7484 1.0000 0.2516 0.9888 0.9888 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0933 B( 0-N , 3-C ) : 1.0715 B( 0-N , 13-H ) : 0.9419 B( 1-C , 2-N ) : 1.1135 B( 1-C , 10-O ) : 1.8117 B( 2-N , 5-C ) : 1.1224 B( 2-N , 9-C ) : 0.9470 B( 3-C , 4-C ) : 1.1439 B( 3-C , 11-O ) : 1.7771 B( 4-C , 5-C ) : 1.3873 B( 4-C , 6-N ) : 1.1017 B( 5-C , 8-N ) : 1.3014 B( 6-N , 7-C ) : 1.3170 B( 6-N , 17-H ) : 0.9258 B( 7-C , 8-N ) : 1.5440 B( 7-C , 14-H ) : 0.9695 B( 9-C , 12-H ) : 0.9716 B( 9-C , 15-H ) : 0.9613 B( 9-C , 16-H ) : 0.9684 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 18 min 5 sec Total time .... 1085.035 sec Sum of individual times .... 1040.779 sec ( 95.9%) SCF preparation .... 0.810 sec ( 0.1%) Fock matrix formation .... 1012.520 sec ( 93.3%) Startup .... 0.153 sec ( 0.0% of F) Split-RI-J .... 874.053 sec ( 86.3% of F) XC integration .... 177.535 sec ( 17.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 24.494 sec ( 13.8% of XC) Density eval. .... 57.651 sec ( 32.5% of XC) XC-Functional eval. .... 1.114 sec ( 0.6% of XC) XC-Potential eval. .... 92.210 sec ( 51.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.018 sec ( 0.1%) Total Energy calculation .... 0.878 sec ( 0.1%) Population analysis .... 0.875 sec ( 0.1%) Orbital Transformation .... 2.678 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 10.938 sec ( 1.0%) SOSCF solution .... 11.060 sec ( 1.0%) Finished LeanSCF after 1085.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 625.4 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 6 nuclei) Geometric perturbations ... NO ( 18 nuclei) 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 ( 0.3 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 5.7 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) Property integrals calculated in 8.8 sec Maximum memory used throughout the entire PROPINT-calculation: 330.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -601.368147866829 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.014960 -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 ... YES ( 9 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 9 Total number of triplet perturbations ... 21 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1278 Dimension of the CPSCF-problem ... 53105 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 9 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.9118e-17 ( 0.6 sec 9/ 9 done) CP-SCF equations solved in 0.6 sec Response densities calculated in 0.3 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1278 Dimension of the CPSCF-problem ... 53105 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 21 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5941e-01 ( 69.5 sec 0/ 21 done) ITERATION 1: ||err||_max = 6.1980e-02 ( 71.7 sec 0/ 21 done) ITERATION 2: ||err||_max = 1.2960e-02 ( 72.8 sec 0/ 21 done) ITERATION 3: ||err||_max = 1.1662e-03 ( 72.1 sec 12/ 21 done) ITERATION 4: ||err||_max = 1.7564e-04 ( 30.9 sec 20/ 21 done) ITERATION 5: ||err||_max = 1.7536e-05 ( 3.2 sec 21/ 21 done) CP-SCF equations solved in 320.3 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 817.7 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 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 ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 6 nuclei, 7 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 : -601.3681478668293039 Eh Basis : AO X Y Z Electronic contribution: 0.280013647 5.449418730 0.242921996 Nuclear contribution : -1.844930443 -5.685510231 -0.058291073 ----------------------------------------- Total Dipole Moment : -1.564916796 -0.236091500 0.184630923 ----------------------------------------- Magnitude (a.u.) : 1.593358828 Magnitude (Debye) : 4.049996281 -------------------- 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.] : 1.337093 -0.866579 -0.003915 x,y,z [Debye]: 3.398620 -2.202669 -0.009951 Dipole moment calculation done in 0.4 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 7 ---- Number of nuclear pairs to calculate DSO terms: 7 Number of nuclear pairs to calculate PSO terms: 7 Number of nuclear pairs to calculate FC terms: 7 Number of nuclear pairs to calculate SD terms: 7 Number of nuclear pairs to calculate SD/FC terms: 7 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 6.1 sec) Processing PSO nuclear pairs ... done ( 1.5 sec) Processing SD/FC nuclear pairs ... done ( 1.9 sec) ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8778 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1865 2.0106 -0.6817 0.1326 0.3820 -1.3825 0.0384 -0.2223 -1.9168 Paramagnetic contribution to J (Hz): 2.1279 -1.9704 0.6690 -0.0770 -0.2811 1.3655 -0.0587 0.1887 1.8523 Fermi-contact contribution to J (Hz): -0.0660 0.0000 0.0000 0.0000 -0.0660 0.0000 0.0000 0.0000 -0.0660 Spin-dipolar contribution to J (Hz): 0.0009 0.0038 -0.0008 -0.0072 -0.0026 0.0036 0.0045 0.0027 -0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0439 0.0092 -0.0263 0.0092 -0.0969 0.0135 -0.0263 0.0135 0.0531 Total spin-spin coupling tensor J (Hz): -0.0799 0.0532 -0.0397 0.0575 -0.0646 0.0001 -0.0421 -0.0175 -0.0785 Diagonalized JT*J matrix: J[12,13](DSO) 0.247 -1.754 -2.215 iso= -1.240 J[12,13](PSO) -0.190 1.734 2.155 iso= 1.233 J[12,13](FC) -0.066 -0.066 -0.066 iso= -0.066 J[12,13](SD) -0.005 0.001 0.001 iso= -0.001 J[12,13](SD/FC) 0.013 0.003 -0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) -0.001 -0.082 -0.140 iso= -0.074 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7941 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.5218 2.5287 -7.1359 0.3514 -7.0729 2.0950 1.2253 -4.1499 7.4784 Paramagnetic contribution to J (Hz): 5.7387 -2.6802 6.2081 -0.6644 6.0146 -2.2478 -1.7824 3.4881 -5.0955 Fermi-contact contribution to J (Hz): -13.6065 0.0000 0.0000 0.0000 -13.6065 0.0000 0.0000 0.0000 -13.6065 Spin-dipolar contribution to J (Hz): 0.6050 -0.3988 -0.4947 -0.5697 0.1424 0.0433 0.3680 -0.3657 0.6305 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2601 2.7722 0.2150 2.7722 2.5336 0.9842 0.2150 0.9842 -1.2752 Total spin-spin coupling tensor J (Hz): -15.0447 2.2219 -1.2075 1.8895 -11.9888 0.8748 0.0259 -0.0433 -11.8683 Diagonalized JT*J matrix: J[12,15](DSO) -6.176 8.122 -8.063 iso= -2.039 J[12,15](PSO) 4.873 -5.559 7.344 iso= 2.219 J[12,15](FC) -13.607 -13.607 -13.607 iso= -13.607 J[12,15](SD) -0.180 0.659 0.899 iso= 0.459 J[12,15](SD/FC) 4.147 -1.383 -2.766 iso= -0.001 --------------- --------------- --------------- --------------- J[12,15](Total) -10.942 -11.767 -16.193 iso= -12.967 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8043 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3150 -3.6052 10.8871 2.2291 -7.6423 3.5322 3.6502 -1.6058 -0.0337 Paramagnetic contribution to J (Hz): -0.3682 3.5567 -8.9622 -1.7971 6.6713 -3.5853 -2.0473 1.1492 0.5955 Fermi-contact contribution to J (Hz): -12.4984 0.0000 0.0000 0.0000 -12.4984 0.0000 0.0000 0.0000 -12.4984 Spin-dipolar contribution to J (Hz): 0.5216 0.1287 0.5451 0.5934 0.3049 -0.2140 -0.3249 -0.6201 0.4812 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6895 -2.2741 -0.6826 -2.2741 1.4599 2.6585 -0.6826 2.6585 -0.7720 Total spin-spin coupling tensor J (Hz): -11.7195 -2.1938 1.7873 -1.2488 -11.7046 2.3915 0.5953 1.5818 -12.2274 Diagonalized JT*J matrix: J[12,16](DSO) -6.135 7.864 -8.089 iso= -2.120 J[12,16](PSO) 4.848 -5.357 7.407 iso= 2.300 J[12,16](FC) -12.498 -12.498 -12.498 iso= -12.498 J[12,16](SD) -0.193 0.612 0.889 iso= 0.436 J[12,16](SD/FC) 4.266 -1.385 -2.883 iso= -0.001 --------------- --------------- --------------- --------------- J[12,16](Total) -9.713 -10.764 -15.174 iso= -11.884 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5984 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3825 -0.2466 0.0246 2.0069 0.7413 -0.0220 0.7207 1.3195 -1.8962 Paramagnetic contribution to J (Hz): 2.2995 0.2855 -0.0049 -1.9660 -0.6237 0.0534 -0.7032 -1.2952 1.8308 Fermi-contact contribution to J (Hz): 0.0437 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 0.0000 0.0437 Spin-dipolar contribution to J (Hz): 0.0161 -0.0074 -0.0047 0.0118 0.0072 -0.0013 0.0008 -0.0039 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0246 0.0349 0.0447 0.0349 -0.0651 -0.0353 0.0447 -0.0353 0.0405 Total spin-spin coupling tensor J (Hz): 0.0014 0.0664 0.0598 0.0875 0.1034 -0.0051 0.0630 -0.0149 0.0282 Diagonalized JT*J matrix: J[13,15](DSO) -1.978 -2.148 0.588 iso= -1.179 J[13,15](PSO) 1.920 2.088 -0.501 iso= 1.169 J[13,15](FC) 0.044 0.044 0.044 iso= 0.044 J[13,15](SD) 0.010 0.011 0.011 iso= 0.011 J[13,15](SD/FC) 0.060 -0.065 0.004 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 0.057 -0.070 0.146 iso= 0.044 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5434 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1259 0.1647 -0.0848 -2.5433 -0.5543 0.3734 -0.7448 0.1581 -0.7302 Paramagnetic contribution to J (Hz): 0.2069 -0.2768 0.0455 2.4423 0.5559 -0.3535 0.7098 -0.1377 0.6874 Fermi-contact contribution to J (Hz): 0.0168 0.0000 0.0000 0.0000 0.0168 0.0000 0.0000 0.0000 0.0168 Spin-dipolar contribution to J (Hz): 0.0052 -0.0076 -0.0008 0.0053 -0.0074 -0.0052 0.0020 -0.0049 0.0123 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0209 0.0059 -0.0031 0.0059 -0.0417 -0.0080 -0.0031 -0.0080 0.0208 Total spin-spin coupling tensor J (Hz): 0.1239 -0.1138 -0.0432 -0.0898 -0.0306 0.0066 -0.0361 0.0074 0.0071 Diagonalized JT*J matrix: J[14,16](DSO) -0.861 -1.520 0.972 iso= -0.470 J[14,16](PSO) 0.811 1.448 -0.808 iso= 0.483 J[14,16](FC) 0.017 0.017 0.017 iso= 0.017 J[14,16](SD) 0.014 -0.005 0.002 iso= 0.003 J[14,16](SD/FC) 0.020 -0.018 -0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.000 -0.079 0.179 iso= 0.033 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5867 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.1109 -0.7269 0.0697 7.5511 2.3315 -0.6831 0.5926 0.3814 -2.2653 Paramagnetic contribution to J (Hz): 2.6891 1.6651 -0.0019 -7.0051 -1.9711 0.6584 -0.5497 -0.4566 1.8992 Fermi-contact contribution to J (Hz): 1.1849 0.0000 0.0000 0.0000 1.1849 0.0000 0.0000 0.0000 1.1849 Spin-dipolar contribution to J (Hz): 0.0635 -0.2743 -0.0315 0.2583 0.0077 -0.0298 0.0021 0.0383 -0.0401 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0227 -0.2944 0.0430 -0.2944 -0.5102 -0.0262 0.0430 -0.0262 0.4876 Total spin-spin coupling tensor J (Hz): 0.8493 0.3694 0.0793 0.5099 1.0428 -0.0807 0.0880 -0.0631 1.2662 Diagonalized JT*J matrix: J[14,17](DSO) -4.206 -2.213 3.375 iso= -1.015 J[14,17](PSO) 3.375 1.857 -2.615 iso= 0.872 J[14,17](FC) 1.185 1.185 1.185 iso= 1.185 J[14,17](SD) 0.050 -0.042 0.024 iso= 0.010 J[14,17](SD/FC) 0.079 0.495 -0.574 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.482 1.282 1.395 iso= 1.053 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8223 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 6.1842 -2.0937 -8.2252 3.9667 -7.3119 -3.0782 0.0152 -0.3769 -5.6559 Paramagnetic contribution to J (Hz): -4.1059 2.1895 7.0057 -3.3099 6.2984 3.1601 -0.7466 0.6771 5.0915 Fermi-contact contribution to J (Hz): -12.2163 0.0000 0.0000 0.0000 -12.2163 0.0000 0.0000 0.0000 -12.2163 Spin-dipolar contribution to J (Hz): 0.4858 -0.0832 -0.5774 0.4450 0.1401 0.3316 0.5042 0.6018 0.5397 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2303 -1.2911 0.4804 -1.2911 2.4269 -3.0431 0.4804 -3.0431 -1.1961 Total spin-spin coupling tensor J (Hz): -10.8825 -1.2785 -1.3165 -0.1893 -10.6627 -2.6297 0.2532 -2.1411 -13.4371 Diagonalized JT*J matrix: J[15,16](DSO) -6.129 7.546 -8.201 iso= -2.261 J[15,16](PSO) 4.869 -5.133 7.547 iso= 2.428 J[15,16](FC) -12.216 -12.216 -12.216 iso= -12.216 J[15,16](SD) -0.204 0.515 0.854 iso= 0.389 J[15,16](SD/FC) 4.477 -1.521 -2.956 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -9.202 -10.809 -14.971 iso= -11.661 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 12 H 13 H 14 H 15 H 16 H 17 H 12 H 0.000 -0.074 0.000 -12.967 -11.884 0.000 13 H -0.074 0.000 0.000 0.044 0.000 0.000 14 H 0.000 0.000 0.000 0.000 0.033 1.053 15 H -12.967 0.044 0.000 0.000 -11.661 0.000 16 H -11.884 0.000 0.033 -11.661 0.000 0.000 17 H 0.000 0.000 1.053 0.000 0.000 0.000 NMR spin-spin coupling calculation done in 9.5 sec Maximum memory used throughout the entire PROP-calculation: 334.6 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_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 1468.808 sec (= 24.480 min) Startup calculation ... 25.356 sec (= 0.423 min) 1.7 % SCF iterations ... 1097.787 sec (= 18.296 min) 74.7 % Property integrals ... 9.520 sec (= 0.159 min) 0.6 % SCF Response ... 325.376 sec (= 5.423 min) 22.2 % Property calculations ... 10.769 sec (= 0.179 min) 0.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 378 msec