***************** * 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 11:01:27 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 17375 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-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 1.529724 0.643632 -0.265852 C 1.699643 -0.754039 -0.440578 N 0.536794 -1.514182 -0.307519 C 0.320140 1.339146 0.024482 C -0.792607 0.428692 0.133124 C -0.683245 -0.949243 -0.029665 N -2.132031 0.640651 0.396089 C -2.733905 -0.585532 0.378040 N -1.880869 -1.579441 0.121067 H -3.808961 -0.711549 0.559150 O 2.780461 -1.271040 -0.689946 O 0.291372 2.561178 0.154529 H -2.556850 1.553173 0.567286 C 2.720749 1.479385 -0.393351 H 3.575774 0.816768 -0.607859 H 2.583466 2.215869 -1.209081 H 2.890024 2.045227 0.543429 H 0.637331 -2.522532 -0.434301 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572 2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127 3 C 6.0000 0 12.011 0.604977 2.530619 0.046264 4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392 8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783 9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 11 O 8.0000 0 15.999 0.550613 4.839925 0.292017 12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687 15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832 16 H 1.0000 0 1.008 5.461354 3.864919 1.026932 17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418762089245 0.00000000 0.00000000 N 2 1 0 1.395614515090 115.15295583 0.00000000 C 1 2 3 1.425176132556 127.40908151 359.94867259 C 4 1 2 1.441851398823 111.23500747 0.05357747 C 3 2 1 1.372899880020 122.38557397 0.09562487 N 5 4 1 1.381352185607 131.74192615 180.08063064 C 7 5 4 1.366053742635 106.67679737 179.88627600 N 8 7 5 1.334751152952 112.91454167 359.95612643 H 8 7 5 1.097463675720 122.17354638 179.96534522 O 2 1 3 1.223781836174 123.16492199 180.01268988 O 4 1 2 1.229268900224 121.77337019 180.05713825 H 7 5 4 1.021017137983 124.92493365 359.84202740 C 1 2 3 1.460575099964 117.08349301 179.87502145 H 14 1 2 1.102788611375 107.78268154 359.60915106 H 14 1 2 1.107551686038 110.10341768 120.37115764 H 14 1 2 1.107424021317 110.07039616 238.81830521 H 3 2 1 1.021249766900 116.35448821 179.70993836 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681071797862 0.00000000 0.00000000 N 2 1 0 2.637329222046 115.15295583 0.00000000 C 1 2 3 2.693192583132 127.40908151 359.94867259 C 4 1 2 2.724704269587 111.23500747 0.05357747 C 3 2 1 2.594404782531 122.38557397 0.09562487 N 5 4 1 2.610377325291 131.74192615 180.08063064 C 7 5 4 2.581467457798 106.67679737 179.88627600 N 8 7 5 2.522314136014 112.91454167 359.95612643 H 8 7 5 2.073905789037 122.17354638 179.96534522 O 2 1 3 2.312612518036 123.16492199 180.01268988 O 4 1 2 2.322981566369 121.77337019 180.05713825 H 7 5 4 1.929442768827 124.92493365 359.84202740 C 1 2 3 2.760086936957 117.08349301 179.87502145 H 14 1 2 2.083968459106 107.78268154 359.60915106 H 14 1 2 2.092969365774 110.10341768 120.37115764 H 14 1 2 2.092728114414 110.07039616 238.81830521 H 3 2 1 1.929882373772 116.35448821 179.70993836 --------------------- 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 H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13C basis set group => 2 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 : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} 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 12H basis set group => 3 Atom 13C basis set group => 2 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 : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} 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 12H basis set group => 3 Atom 13C basis set group => 2 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 : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} 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 12H basis set group => 3 Atom 13C basis set group => 2 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 : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} 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 12H basis set group => 3 Atom 13C basis set group => 2 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 ... 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 ... 50603 Total number of primitive shell pairs ... 146388 Primitive shell pairs kept ... 75954 la=0 lb=0: 6622 shell pairs la=1 lb=0: 11241 shell pairs la=1 lb=1: 4815 shell pairs la=2 lb=0: 7093 shell pairs la=2 lb=1: 6097 shell pairs la=2 lb=2: 1977 shell pairs la=3 lb=0: 3697 shell pairs la=3 lb=1: 3214 shell pairs la=3 lb=2: 2039 shell pairs la=3 lb=3: 568 shell pairs la=4 lb=0: 1188 shell pairs la=4 lb=1: 994 shell pairs la=4 lb=2: 646 shell pairs la=4 lb=3: 350 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 = 70.23 MB left = 4025.77 MB needed = 24.94 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 6.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.443e-06 Time for diagonalization ... 0.634 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.256 sec Total time needed ... 0.991 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 ... 95903 Total number of batches ... 1510 Average number of points per batch ... 63 Average number of grid points per atom ... 5328 Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 23.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 578.5 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 .... 698.9158741331 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 ( 4.6 sec) Making the grid ... done ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 3.8 sec) promolecular density results # of electrons = 85.998763494 EX = -74.970887385 EC = -2.928808240 EX+EC = -77.899695625 Transforming the Hamiltonian ... done ( 0.9 sec) Diagonalizing the Hamiltonian ... done ( 0.7 sec) Back transforming the eigenvectors ... done ( 1.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 12.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 13.7 sec Maximum memory used throughout the entire GUESS-calculation: 288.4 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 -601.0250626372248917 0.00e+00 3.61e-04 5.98e-02 3.01e-01 0.700 68.9 2 -601.2016498883372151 -1.77e-01 2.18e-04 2.02e-02 8.00e-02 0.700 60.8 ***Turning on AO-DIIS*** 3 -601.2465559278841738 -4.49e-02 9.94e-05 8.91e-03 3.31e-02 0.700 59.5 4 -601.2818908903268493 -3.53e-02 1.75e-04 2.63e-02 2.59e-02 0.000 59.0 5 -601.3653962354999294 -8.35e-02 5.76e-05 5.58e-03 1.11e-02 0.000 59.7 6 -601.3664979597053843 -1.10e-03 2.99e-05 2.90e-03 4.09e-03 0.000 55.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -601.3666041861238227 -1.06e-04 1.56e-05 2.58e-03 1.77e-03 55.1 *** Restarting incremental Fock matrix formation *** 8 -601.3666239716351356 -1.98e-05 1.39e-05 2.02e-03 1.31e-04 63.2 9 -601.3666247231797115 -7.52e-07 3.91e-06 5.69e-04 2.65e-04 52.8 10 -601.3666260502450314 -1.33e-06 4.70e-06 5.32e-04 1.70e-04 49.2 11 -601.3666251463143908 9.04e-07 1.28e-06 1.41e-04 1.95e-04 51.2 12 -601.3666265426904829 -1.40e-06 2.64e-06 2.93e-04 5.40e-05 48.1 13 -601.3666273649155301 -8.22e-07 7.19e-07 4.99e-05 5.16e-05 48.1 14 -601.3666262879089572 1.08e-06 1.15e-06 1.25e-04 2.68e-05 46.5 15 -601.3666261823132118 1.06e-07 4.48e-07 4.07e-05 3.35e-05 45.7 16 -601.3666274820418494 -1.30e-06 6.73e-07 7.54e-05 7.29e-06 44.5 17 -601.3666272155030583 2.67e-07 1.63e-07 1.31e-05 1.40e-05 45.0 18 -601.3666265115102760 7.04e-07 7.29e-07 7.90e-05 2.67e-06 41.8 19 -601.3666269599063980 -4.48e-07 1.99e-07 2.38e-05 4.88e-06 44.2 20 -601.3666265797926371 3.80e-07 3.90e-07 5.16e-05 1.16e-06 40.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -601.36662613190560 Eh -16364.01783 eV Components: Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV Electronic Energy : -1300.28250026502496 Eh -35382.48564 eV One Electron Energy: -2204.92275993655585 Eh -59998.99859 eV Two Electron Energy: 904.64025967153088 Eh 24616.51294 eV Virial components: Potential Energy : -1200.10812159513034 Eh -32656.60222 eV Kinetic Energy : 598.74149546322474 Eh 16292.58439 eV Virial Ratio : 2.00438441412291 DFT components: N(Alpha) : 43.000029451356 electrons N(Beta) : 43.000029451356 electrons N(Total) : 86.000058902712 electrons E(X) : -76.068281154206 Eh E(C) : -2.928778306617 Eh E(XC) : -78.997059460824 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8011e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.1599e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8993e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7719e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1628e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0131e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.736262 -509.8396 1 2.0000 -18.733064 -509.7526 2 2.0000 -14.076576 -383.0431 3 2.0000 -14.054951 -382.4547 4 2.0000 -14.052884 -382.3984 5 2.0000 -14.004876 -381.0921 6 2.0000 -10.029942 -272.9286 7 2.0000 -10.005443 -272.2619 8 2.0000 -9.978506 -271.5289 9 2.0000 -9.976911 -271.4855 10 2.0000 -9.942841 -270.5585 11 2.0000 -9.920128 -269.9404 12 2.0000 -0.991111 -26.9695 13 2.0000 -0.968497 -26.3541 14 2.0000 -0.958981 -26.0952 15 2.0000 -0.893717 -24.3193 16 2.0000 -0.860887 -23.4259 17 2.0000 -0.826366 -22.4866 18 2.0000 -0.720514 -19.6062 19 2.0000 -0.664942 -18.0940 20 2.0000 -0.614211 -16.7135 21 2.0000 -0.600830 -16.3494 22 2.0000 -0.589541 -16.0422 23 2.0000 -0.558082 -15.1862 24 2.0000 -0.523587 -14.2475 25 2.0000 -0.479545 -13.0491 26 2.0000 -0.454367 -12.3640 27 2.0000 -0.446302 -12.1445 28 2.0000 -0.424678 -11.5561 29 2.0000 -0.418248 -11.3811 30 2.0000 -0.413255 -11.2452 31 2.0000 -0.391665 -10.6577 32 2.0000 -0.384768 -10.4701 33 2.0000 -0.383017 -10.4224 34 2.0000 -0.352286 -9.5862 35 2.0000 -0.352030 -9.5792 36 2.0000 -0.317678 -8.6445 37 2.0000 -0.276583 -7.5262 38 2.0000 -0.271640 -7.3917 39 2.0000 -0.255933 -6.9643 40 2.0000 -0.246845 -6.7170 41 2.0000 -0.229914 -6.2563 42 2.0000 -0.212761 -5.7895 43 0.0000 -0.080714 -2.1964 44 0.0000 -0.031411 -0.8547 45 0.0000 -0.028683 -0.7805 46 0.0000 -0.023841 -0.6488 47 0.0000 -0.011476 -0.3123 48 0.0000 0.000736 0.0200 49 0.0000 0.012558 0.3417 50 0.0000 0.026663 0.7255 51 0.0000 0.029640 0.8065 52 0.0000 0.045563 1.2398 53 0.0000 0.047237 1.2854 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.253352 1 C : 0.488448 2 N : -0.277164 3 C : 0.441247 4 C : -0.011243 5 C : 0.229448 6 N : -0.170894 7 C : 0.051623 8 N : -0.344993 9 H : 0.129348 10 O : -0.457103 11 O : -0.469950 12 H : 0.253789 13 C : -0.227131 14 H : 0.127932 15 H : 0.128250 16 H : 0.128871 17 H : 0.232873 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.490248 s : 3.490248 pz : 1.486017 p : 3.622796 px : 1.070740 py : 1.066040 dz2 : 0.010991 d : 0.131819 dxz : 0.020308 dyz : 0.019906 dx2y2 : 0.042176 dxy : 0.038438 f0 : 0.001261 f : 0.008034 f+1 : 0.000908 f-1 : 0.000932 f+2 : 0.000646 f-2 : 0.000973 f+3 : 0.002314 f-3 : 0.001000 g0 : 0.000020 g : 0.000455 g+1 : 0.000027 g-1 : 0.000031 g+2 : 0.000033 g-2 : 0.000031 g+3 : 0.000014 g-3 : 0.000070 g+4 : 0.000117 g-4 : 0.000112 1 C s : 2.954734 s : 2.954734 pz : 0.836803 p : 2.325741 px : 0.743055 py : 0.745883 dz2 : 0.015129 d : 0.209334 dxz : 0.056277 dyz : 0.039248 dx2y2 : 0.057494 dxy : 0.041186 f0 : 0.002298 f : 0.020155 f+1 : 0.001980 f-1 : 0.001476 f+2 : 0.002452 f-2 : 0.002658 f+3 : 0.006604 f-3 : 0.002688 g0 : 0.000089 g : 0.001588 g+1 : 0.000130 g-1 : 0.000095 g+2 : 0.000114 g-2 : 0.000127 g+3 : 0.000060 g-3 : 0.000225 g+4 : 0.000382 g-4 : 0.000367 2 N s : 3.464073 s : 3.464073 pz : 1.532054 p : 3.718766 px : 1.062312 py : 1.124399 dz2 : 0.009709 d : 0.087398 dxz : 0.021031 dyz : 0.006773 dx2y2 : 0.030738 dxy : 0.019147 f0 : 0.001120 f : 0.006483 f+1 : 0.001004 f-1 : 0.000817 f+2 : 0.000429 f-2 : 0.000798 f+3 : 0.001484 f-3 : 0.000831 g0 : 0.000020 g : 0.000444 g+1 : 0.000032 g-1 : 0.000014 g+2 : 0.000027 g-2 : 0.000031 g+3 : 0.000014 g-3 : 0.000067 g+4 : 0.000125 g-4 : 0.000113 3 C s : 2.989002 s : 2.989002 pz : 0.826216 p : 2.373041 px : 0.776729 py : 0.770096 dz2 : 0.010604 d : 0.178553 dxz : 0.023318 dyz : 0.056672 dx2y2 : 0.011652 dxy : 0.076306 f0 : 0.002015 f : 0.016787 f+1 : 0.001182 f-1 : 0.001653 f+2 : 0.002175 f-2 : 0.001824 f+3 : 0.005439 f-3 : 0.002498 g0 : 0.000064 g : 0.001369 g+1 : 0.000049 g-1 : 0.000148 g+2 : 0.000114 g-2 : 0.000086 g+3 : 0.000029 g-3 : 0.000202 g+4 : 0.000329 g-4 : 0.000349 4 C s : 3.198099 s : 3.198099 pz : 1.080692 p : 2.686516 px : 0.735843 py : 0.869981 dz2 : 0.012679 d : 0.111069 dxz : 0.036818 dyz : 0.021479 dx2y2 : 0.023382 dxy : 0.016711 f0 : 0.002171 f : 0.014819 f+1 : 0.001825 f-1 : 0.001029 f+2 : 0.002176 f-2 : 0.000992 f+3 : 0.003721 f-3 : 0.002905 g0 : 0.000043 g : 0.000741 g+1 : 0.000067 g-1 : 0.000039 g+2 : 0.000073 g-2 : 0.000033 g+3 : 0.000065 g-3 : 0.000080 g+4 : 0.000172 g-4 : 0.000170 5 C s : 3.061157 s : 3.061157 pz : 0.939602 p : 2.566015 px : 0.767368 py : 0.859045 dz2 : 0.009590 d : 0.125171 dxz : 0.043647 dyz : 0.028134 dx2y2 : 0.035320 dxy : 0.008480 f0 : 0.002350 f : 0.017218 f+1 : 0.002115 f-1 : 0.001146 f+2 : 0.002385 f-2 : 0.001697 f+3 : 0.005461 f-3 : 0.002065 g0 : 0.000058 g : 0.000990 g+1 : 0.000094 g-1 : 0.000056 g+2 : 0.000078 g-2 : 0.000072 g+3 : 0.000028 g-3 : 0.000149 g+4 : 0.000221 g-4 : 0.000234 6 N s : 3.401895 s : 3.401895 pz : 1.455147 p : 3.666668 px : 1.104725 py : 1.106797 dz2 : 0.008608 d : 0.094279 dxz : 0.026504 dyz : 0.010520 dx2y2 : 0.024187 dxy : 0.024459 f0 : 0.001164 f : 0.007573 f+1 : 0.000928 f-1 : 0.000877 f+2 : 0.001038 f-2 : 0.000694 f+3 : 0.000946 f-3 : 0.001926 g0 : 0.000020 g : 0.000479 g+1 : 0.000035 g-1 : 0.000032 g+2 : 0.000036 g-2 : 0.000025 g+3 : 0.000069 g-3 : 0.000014 g+4 : 0.000116 g-4 : 0.000133 7 C s : 3.082530 s : 3.082530 pz : 0.941516 p : 2.696246 px : 0.978979 py : 0.775750 dz2 : 0.007985 d : 0.153898 dxz : 0.015366 dyz : 0.039203 dx2y2 : 0.062333 dxy : 0.029011 f0 : 0.001913 f : 0.014758 f+1 : 0.001477 f-1 : 0.001255 f+2 : 0.000825 f-2 : 0.002449 f+3 : 0.003074 f-3 : 0.003764 g0 : 0.000045 g : 0.000945 g+1 : 0.000044 g-1 : 0.000092 g+2 : 0.000050 g-2 : 0.000093 g+3 : 0.000122 g-3 : 0.000038 g+4 : 0.000220 g-4 : 0.000239 8 N s : 3.673197 s : 3.673197 pz : 1.196410 p : 3.595650 px : 1.017030 py : 1.382209 dz2 : 0.008175 d : 0.069617 dxz : 0.014501 dyz : 0.014046 dx2y2 : 0.012642 dxy : 0.020253 f0 : 0.000904 f : 0.006145 f+1 : 0.000688 f-1 : 0.000547 f+2 : 0.000380 f-2 : 0.001192 f+3 : 0.001241 f-3 : 0.001193 g0 : 0.000025 g : 0.000384 g+1 : 0.000027 g-1 : 0.000035 g+2 : 0.000014 g-2 : 0.000046 g+3 : 0.000030 g-3 : 0.000047 g+4 : 0.000077 g-4 : 0.000083 9 H s : 0.828527 s : 0.828527 pz : 0.016622 p : 0.038565 px : 0.015291 py : 0.006652 dz2 : 0.000347 d : 0.003542 dxz : 0.001254 dyz : 0.000097 dx2y2 : 0.000632 dxy : 0.001211 f0 : 0.000004 f : 0.000019 f+1 : 0.000003 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000003 10 O s : 3.887019 s : 3.887019 pz : 1.468105 p : 4.529410 px : 1.387476 py : 1.673829 dz2 : 0.004823 d : 0.037483 dxz : 0.011408 dyz : 0.003292 dx2y2 : 0.008885 dxy : 0.009074 f0 : 0.000321 f : 0.002981 f+1 : 0.000401 f-1 : 0.000129 f+2 : 0.000346 f-2 : 0.000458 f+3 : 0.000813 f-3 : 0.000513 g0 : 0.000020 g : 0.000211 g+1 : 0.000026 g-1 : 0.000007 g+2 : 0.000016 g-2 : 0.000022 g+3 : 0.000011 g-3 : 0.000033 g+4 : 0.000044 g-4 : 0.000032 11 O s : 3.907075 s : 3.907075 pz : 1.451882 p : 4.522447 px : 1.780019 py : 1.290547 dz2 : 0.003995 d : 0.037258 dxz : 0.000582 dyz : 0.014018 dx2y2 : 0.010214 dxy : 0.008450 f0 : 0.000375 f : 0.002959 f+1 : 0.000050 f-1 : 0.000286 f+2 : 0.000776 f-2 : 0.000054 f+3 : 0.000917 f-3 : 0.000501 g0 : 0.000011 g : 0.000211 g+1 : 0.000001 g-1 : 0.000045 g+2 : 0.000021 g-2 : 0.000007 g+3 : 0.000004 g-3 : 0.000039 g+4 : 0.000032 g-4 : 0.000051 12 H s : 0.679764 s : 0.679764 pz : 0.027195 p : 0.060110 px : 0.014118 py : 0.018797 dz2 : 0.000641 d : 0.006243 dxz : 0.000464 dyz : 0.002070 dx2y2 : 0.001577 dxy : 0.001492 f0 : 0.000016 f : 0.000094 f+1 : 0.000005 f-1 : 0.000015 f+2 : 0.000013 f-2 : 0.000015 f+3 : 0.000009 f-3 : 0.000020 13 C s : 3.293146 s : 3.293146 pz : 1.057989 p : 2.837000 px : 0.836816 py : 0.942195 dz2 : 0.009507 d : 0.089055 dxz : 0.014918 dyz : 0.030286 dx2y2 : 0.012896 dxy : 0.021449 f0 : 0.000858 f : 0.007349 f+1 : 0.000696 f-1 : 0.001066 f+2 : 0.000619 f-2 : 0.001296 f+3 : 0.001498 f-3 : 0.001316 g0 : 0.000051 g : 0.000582 g+1 : 0.000036 g-1 : 0.000092 g+2 : 0.000056 g-2 : 0.000091 g+3 : 0.000016 g-3 : 0.000063 g+4 : 0.000090 g-4 : 0.000084 14 H s : 0.822931 s : 0.822931 pz : 0.014973 p : 0.044448 px : 0.009374 py : 0.020101 dz2 : 0.000404 d : 0.004653 dxz : 0.000944 dyz : 0.000857 dx2y2 : 0.001575 dxy : 0.000873 f0 : 0.000005 f : 0.000036 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000009 f+3 : 0.000012 f-3 : 0.000002 15 H s : 0.828898 s : 0.828898 pz : 0.014078 p : 0.038547 px : 0.012954 py : 0.011515 dz2 : 0.001566 d : 0.004271 dxz : 0.000767 dyz : 0.000467 dx2y2 : 0.000423 dxy : 0.001048 f0 : 0.000010 f : 0.000034 f+1 : 0.000001 f-1 : 0.000005 f+2 : 0.000002 f-2 : 0.000009 f+3 : 0.000005 f-3 : 0.000001 16 H s : 0.828376 s : 0.828376 pz : 0.013327 p : 0.038455 px : 0.013192 py : 0.011936 dz2 : 0.001407 d : 0.004264 dxz : 0.000984 dyz : 0.000774 dx2y2 : 0.000374 dxy : 0.000725 f0 : 0.000011 f : 0.000033 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 17 H s : 0.697141 s : 0.697141 pz : 0.027414 p : 0.063252 px : 0.013165 py : 0.022673 dz2 : 0.000627 d : 0.006633 dxz : 0.000144 dyz : 0.002668 dx2y2 : 0.001373 dxy : 0.001820 f0 : 0.000019 f : 0.000101 f+1 : 0.000002 f-1 : 0.000015 f+2 : 0.000030 f-2 : 0.000002 f+3 : 0.000024 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.232724 1 C : -0.556019 2 N : 0.464684 3 C : -0.498157 4 C : -0.124784 5 C : -0.288738 6 N : 0.464367 7 C : -0.071139 8 N : 0.223968 9 H : -0.077105 10 O : 0.224807 11 O : 0.217142 12 H : -0.135367 13 C : 0.266992 14 H : -0.080221 15 H : -0.062449 16 H : -0.062638 17 H : -0.138068 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.759792 s : 2.759792 pz : 1.225944 p : 3.430816 px : 1.101102 py : 1.103770 dz2 : 0.049073 d : 0.529864 dxz : 0.078337 dyz : 0.082244 dx2y2 : 0.169293 dxy : 0.150918 f0 : 0.004010 f : 0.044227 f+1 : 0.002994 f-1 : 0.003417 f+2 : 0.004582 f-2 : 0.006726 f+3 : 0.016637 f-3 : 0.005861 g0 : 0.000154 g : 0.002577 g+1 : 0.000244 g-1 : 0.000296 g+2 : 0.000250 g-2 : 0.000276 g+3 : 0.000159 g-3 : 0.000262 g+4 : 0.000466 g-4 : 0.000470 1 C s : 2.577184 s : 2.577184 pz : 0.750730 p : 2.584587 px : 0.950042 py : 0.883814 dz2 : 0.105544 d : 1.196973 dxz : 0.213750 dyz : 0.165739 dx2y2 : 0.365932 dxy : 0.346008 f0 : 0.009876 f : 0.183249 f+1 : 0.013996 f-1 : 0.010287 f+2 : 0.024249 f-2 : 0.027385 f+3 : 0.064699 f-3 : 0.032758 g0 : 0.001239 g : 0.014026 g+1 : 0.001833 g-1 : 0.001224 g+2 : 0.001447 g-2 : 0.001522 g+3 : 0.000719 g-3 : 0.001194 g+4 : 0.002761 g-4 : 0.002088 2 N s : 2.710541 s : 2.710541 pz : 1.208186 p : 3.376745 px : 1.095356 py : 1.073203 dz2 : 0.040229 d : 0.409775 dxz : 0.086728 dyz : 0.025940 dx2y2 : 0.140713 dxy : 0.116165 f0 : 0.003142 f : 0.035969 f+1 : 0.003701 f-1 : 0.002439 f+2 : 0.002876 f-2 : 0.006055 f+3 : 0.012119 f-3 : 0.005635 g0 : 0.000169 g : 0.002286 g+1 : 0.000308 g-1 : 0.000149 g+2 : 0.000266 g-2 : 0.000268 g+3 : 0.000115 g-3 : 0.000288 g+4 : 0.000477 g-4 : 0.000245 3 C s : 2.590634 s : 2.590634 pz : 0.739110 p : 2.622212 px : 0.889232 py : 0.993870 dz2 : 0.092585 d : 1.115275 dxz : 0.114789 dyz : 0.227399 dx2y2 : 0.279600 dxy : 0.400903 f0 : 0.008951 f : 0.157543 f+1 : 0.007357 f-1 : 0.014177 f+2 : 0.025567 f-2 : 0.015349 f+3 : 0.058066 f-3 : 0.028077 g0 : 0.000794 g : 0.012493 g+1 : 0.000570 g-1 : 0.002263 g+2 : 0.001251 g-2 : 0.001292 g+3 : 0.000323 g-3 : 0.001110 g+4 : 0.001919 g-4 : 0.002970 4 C s : 2.568270 s : 2.568270 pz : 0.877235 p : 2.728672 px : 0.881510 py : 0.969927 dz2 : 0.075902 d : 0.723702 dxz : 0.131581 dyz : 0.092107 dx2y2 : 0.221026 dxy : 0.203086 f0 : 0.006880 f : 0.098377 f+1 : 0.009552 f-1 : 0.005087 f+2 : 0.019489 f-2 : 0.007186 f+3 : 0.028680 f-3 : 0.021503 g0 : 0.000439 g : 0.005762 g+1 : 0.000706 g-1 : 0.000413 g+2 : 0.000731 g-2 : 0.000379 g+3 : 0.000513 g-3 : 0.000355 g+4 : 0.000968 g-4 : 0.001258 5 C s : 2.563805 s : 2.563805 pz : 0.795572 p : 2.655682 px : 0.902557 py : 0.957553 dz2 : 0.088085 d : 0.932648 dxz : 0.176135 dyz : 0.130781 dx2y2 : 0.260906 dxy : 0.276741 f0 : 0.007469 f : 0.128808 f+1 : 0.011727 f-1 : 0.006602 f+2 : 0.020230 f-2 : 0.016352 f+3 : 0.046620 f-3 : 0.019809 g0 : 0.000605 g : 0.007795 g+1 : 0.001066 g-1 : 0.000642 g+2 : 0.000854 g-2 : 0.000809 g+3 : 0.000359 g-3 : 0.000631 g+4 : 0.001607 g-4 : 0.001222 6 N s : 2.709373 s : 2.709373 pz : 1.150520 p : 3.321264 px : 1.078128 py : 1.092615 dz2 : 0.038778 d : 0.458888 dxz : 0.097330 dyz : 0.047361 dx2y2 : 0.130933 dxy : 0.144486 f0 : 0.002517 f : 0.043535 f+1 : 0.003407 f-1 : 0.002667 f+2 : 0.007909 f-2 : 0.005061 f+3 : 0.006252 f-3 : 0.015723 g0 : 0.000140 g : 0.002573 g+1 : 0.000325 g-1 : 0.000285 g+2 : 0.000365 g-2 : 0.000224 g+3 : 0.000164 g-3 : 0.000162 g+4 : 0.000551 g-4 : 0.000358 7 C s : 2.597329 s : 2.597329 pz : 0.784283 p : 2.620257 px : 0.945647 py : 0.890328 dz2 : 0.064175 d : 0.737353 dxz : 0.052182 dyz : 0.160320 dx2y2 : 0.275717 dxy : 0.184959 f0 : 0.006476 f : 0.109533 f+1 : 0.006441 f-1 : 0.008111 f+2 : 0.006881 f-2 : 0.022690 f+3 : 0.025807 f-3 : 0.033127 g0 : 0.000437 g : 0.006667 g+1 : 0.000389 g-1 : 0.001165 g+2 : 0.000537 g-2 : 0.000941 g+3 : 0.000527 g-3 : 0.000276 g+4 : 0.001073 g-4 : 0.001321 8 N s : 2.923277 s : 2.923277 pz : 1.043597 p : 3.458254 px : 1.084181 py : 1.330476 dz2 : 0.036101 d : 0.347879 dxz : 0.078332 dyz : 0.027904 dx2y2 : 0.098554 dxy : 0.106988 f0 : 0.002642 f : 0.044143 f+1 : 0.002758 f-1 : 0.002890 f+2 : 0.002506 f-2 : 0.009277 f+3 : 0.013149 f-3 : 0.010919 g0 : 0.000188 g : 0.002479 g+1 : 0.000323 g-1 : 0.000127 g+2 : 0.000131 g-2 : 0.000266 g+3 : 0.000204 g-3 : 0.000199 g+4 : 0.000512 g-4 : 0.000529 9 H s : 0.808092 s : 0.808092 pz : 0.066158 p : 0.211718 px : 0.105994 py : 0.039566 dz2 : 0.005267 d : 0.055694 dxz : 0.019067 dyz : 0.000939 dx2y2 : 0.013668 dxy : 0.016755 f0 : 0.000185 f : 0.001601 f+1 : 0.000229 f-1 : 0.000027 f+2 : 0.000342 f-2 : 0.000064 f+3 : 0.000327 f-3 : 0.000427 10 O s : 3.275136 s : 3.275136 pz : 1.349338 p : 4.335576 px : 1.464418 py : 1.521820 dz2 : 0.016929 d : 0.145820 dxz : 0.032584 dyz : 0.008979 dx2y2 : 0.044149 dxy : 0.043179 f0 : 0.001514 f : 0.017031 f+1 : 0.002139 f-1 : 0.000700 f+2 : 0.001666 f-2 : 0.002163 f+3 : 0.005436 f-3 : 0.003413 g0 : 0.000113 g : 0.001631 g+1 : 0.000162 g-1 : 0.000047 g+2 : 0.000105 g-2 : 0.000138 g+3 : 0.000111 g-3 : 0.000213 g+4 : 0.000464 g-4 : 0.000278 11 O s : 3.279772 s : 3.279772 pz : 1.325540 p : 4.338929 px : 1.552244 py : 1.461145 dz2 : 0.015054 d : 0.145587 dxz : 0.001595 dyz : 0.036667 dx2y2 : 0.042388 dxy : 0.049883 f0 : 0.001607 f : 0.016974 f+1 : 0.000368 f-1 : 0.002041 f+2 : 0.003019 f-2 : 0.000291 f+3 : 0.006330 f-3 : 0.003317 g0 : 0.000073 g : 0.001596 g+1 : 0.000006 g-1 : 0.000234 g+2 : 0.000149 g-2 : 0.000068 g+3 : 0.000044 g-3 : 0.000203 g+4 : 0.000266 g-4 : 0.000552 12 H s : 0.703404 s : 0.703404 pz : 0.105626 p : 0.318496 px : 0.077249 py : 0.135621 dz2 : 0.010076 d : 0.108554 dxz : 0.007667 dyz : 0.034049 dx2y2 : 0.028851 dxy : 0.027911 f0 : 0.000617 f : 0.004912 f+1 : 0.000196 f-1 : 0.000631 f+2 : 0.000568 f-2 : 0.000704 f+3 : 0.000900 f-3 : 0.001296 13 C s : 2.535526 s : 2.535526 pz : 0.946646 p : 2.682974 px : 0.838768 py : 0.897560 dz2 : 0.064498 d : 0.453438 dxz : 0.063922 dyz : 0.115332 dx2y2 : 0.080588 dxy : 0.129098 f0 : 0.006341 f : 0.058984 f+1 : 0.007297 f-1 : 0.006139 f+2 : 0.005797 f-2 : 0.009051 f+3 : 0.011406 f-3 : 0.012953 g0 : 0.000129 g : 0.002086 g+1 : 0.000312 g-1 : 0.000102 g+2 : 0.000141 g-2 : 0.000197 g+3 : 0.000038 g-3 : 0.000313 g+4 : 0.000415 g-4 : 0.000439 14 H s : 0.762622 s : 0.762622 pz : 0.069115 p : 0.254186 px : 0.080992 py : 0.104079 dz2 : 0.006058 d : 0.061771 dxz : 0.012704 dyz : 0.009900 dx2y2 : 0.019402 dxy : 0.013706 f0 : 0.000188 f : 0.001643 f+1 : 0.000181 f-1 : 0.000122 f+2 : 0.000066 f-2 : 0.000361 f+3 : 0.000447 f-3 : 0.000278 15 H s : 0.775767 s : 0.775767 pz : 0.090816 p : 0.225755 px : 0.054355 py : 0.080584 dz2 : 0.019760 d : 0.059318 dxz : 0.009316 dyz : 0.012429 dx2y2 : 0.007085 dxy : 0.010728 f0 : 0.000372 f : 0.001609 f+1 : 0.000074 f-1 : 0.000379 f+2 : 0.000252 f-2 : 0.000316 f+3 : 0.000141 f-3 : 0.000075 16 H s : 0.775638 s : 0.775638 pz : 0.099033 p : 0.226031 px : 0.054995 py : 0.072003 dz2 : 0.018768 d : 0.059359 dxz : 0.013617 dyz : 0.014842 dx2y2 : 0.005035 dxy : 0.007096 f0 : 0.000438 f : 0.001610 f+1 : 0.000221 f-1 : 0.000305 f+2 : 0.000241 f-2 : 0.000307 f+3 : 0.000057 f-3 : 0.000041 17 H s : 0.697416 s : 0.697416 pz : 0.107047 p : 0.322432 px : 0.061592 py : 0.153793 dz2 : 0.009430 d : 0.113179 dxz : 0.001083 dyz : 0.043577 dx2y2 : 0.026079 dxy : 0.033010 f0 : 0.000711 f : 0.005041 f+1 : 0.000084 f-1 : 0.000664 f+2 : 0.001239 f-2 : 0.000102 f+3 : 0.001310 f-3 : 0.000931 ***************************** * 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 7.2534 7.0000 -0.2534 3.2814 3.2814 0.0000 1 C 5.5116 6.0000 0.4884 4.1083 4.1083 -0.0000 2 N 7.2772 7.0000 -0.2772 3.2531 3.2531 -0.0000 3 C 5.5588 6.0000 0.4412 4.0202 4.0202 -0.0000 4 C 6.0112 6.0000 -0.0112 3.7701 3.7701 -0.0000 5 C 5.7706 6.0000 0.2294 3.9836 3.9836 0.0000 6 N 7.1709 7.0000 -0.1709 3.4139 3.4139 -0.0000 7 C 5.9484 6.0000 0.0516 4.0988 4.0988 -0.0000 8 N 7.3450 7.0000 -0.3450 3.0372 3.0372 -0.0000 9 H 0.8707 1.0000 0.1293 1.0214 1.0214 -0.0000 10 O 8.4571 8.0000 -0.4571 2.0377 2.0377 -0.0000 11 O 8.4699 8.0000 -0.4699 2.0199 2.0199 -0.0000 12 H 0.7462 1.0000 0.2538 0.9873 0.9873 -0.0000 13 C 6.2271 6.0000 -0.2271 3.8889 3.8889 0.0000 14 H 0.8721 1.0000 0.1279 1.0136 1.0136 -0.0000 15 H 0.8717 1.0000 0.1283 0.9994 0.9994 0.0000 16 H 0.8711 1.0000 0.1289 0.9991 0.9991 -0.0000 17 H 0.7671 1.0000 0.2329 1.0217 1.0217 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1074 B( 0-N , 3-C ) : 1.0647 B( 0-N , 13-C ) : 0.9561 B( 1-C , 2-N ) : 1.1094 B( 1-C , 10-O ) : 1.8071 B( 2-N , 5-C ) : 1.1110 B( 2-N , 17-H ) : 0.9470 B( 3-C , 4-C ) : 1.1132 B( 3-C , 11-O ) : 1.7854 B( 4-C , 5-C ) : 1.4255 B( 4-C , 6-N ) : 1.0970 B( 5-C , 8-N ) : 1.2955 B( 6-N , 7-C ) : 1.3133 B( 6-N , 12-H ) : 0.9262 B( 7-C , 8-N ) : 1.5749 B( 7-C , 9-H ) : 0.9681 B( 13-C , 14-H ) : 0.9642 B( 13-C , 15-H ) : 0.9612 B( 13-C , 16-H ) : 0.9609 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 18 min 9 sec Total time .... 1089.186 sec Sum of individual times .... 1045.825 sec ( 96.0%) SCF preparation .... 6.053 sec ( 0.6%) Fock matrix formation .... 1013.188 sec ( 93.0%) Startup .... 1.130 sec ( 0.1% of F) Split-RI-J .... 880.234 sec ( 86.9% of F) XC integration .... 169.374 sec ( 16.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 23.381 sec ( 13.8% of XC) Density eval. .... 55.234 sec ( 32.6% of XC) XC-Functional eval. .... 1.073 sec ( 0.6% of XC) XC-Potential eval. .... 87.282 sec ( 51.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.111 sec ( 0.1%) Total Energy calculation .... 0.272 sec ( 0.0%) Population analysis .... 0.684 sec ( 0.1%) Orbital Transformation .... 2.298 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 11.232 sec ( 1.0%) SOSCF solution .... 10.986 sec ( 1.0%) Finished LeanSCF after 1089.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 624.7 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 ... ( 0.3595, 0.1164, -0.1579) 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 ... Nucleus-Orbit integrals done ( 5.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) Property integrals calculated in 8.1 sec Maximum memory used throughout the entire PROPINT-calculation: 329.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -601.366626131906 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ... 0.359494 0.116394 -0.157859 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 = 3.7447e-17 ( 0.9 sec 9/ 9 done) CP-SCF equations solved in 0.9 sec Response densities calculated in 0.4 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 = 6.5503e-01 ( 67.7 sec 0/ 21 done) ITERATION 1: ||err||_max = 6.1710e-02 ( 70.2 sec 0/ 21 done) ITERATION 2: ||err||_max = 1.2992e-02 ( 70.7 sec 0/ 21 done) ITERATION 3: ||err||_max = 1.1942e-03 ( 71.4 sec 12/ 21 done) ITERATION 4: ||err||_max = 1.8020e-04 ( 31.2 sec 20/ 21 done) ITERATION 5: ||err||_max = 1.7771e-05 ( 3.7 sec 21/ 21 done) CP-SCF equations solved in 315.0 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 817.1 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 ... 0.359494 0.116394 -0.157859 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, 6 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 : -601.3666261319056048 Eh Basis : AO X Y Z Electronic contribution: -3.404045956 -2.688325328 0.336738298 Nuclear contribution : 2.069527950 2.846171248 -0.079125447 ----------------------------------------- Total Dipole Moment : -1.334518006 0.157845920 0.257612851 ----------------------------------------- Magnitude (a.u.) : 1.368290183 Magnitude (Debye) : 3.477917250 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056897 0.029458 0.019481 Rotational constants in MHz : 1705.716645 883.138058 584.037836 Dipole components along the rotational axes: x,y,z [a.u.] : 1.311519 0.390047 0.000175 x,y,z [Debye]: 3.333616 0.991421 0.000445 Dipole moment calculation done in 0.6 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 6 ---- Number of nuclear pairs to calculate DSO terms: 6 Number of nuclear pairs to calculate PSO terms: 6 Number of nuclear pairs to calculate FC terms: 6 Number of nuclear pairs to calculate SD terms: 6 Number of nuclear pairs to calculate SD/FC terms: 6 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 7.0 sec) Processing PSO nuclear pairs ... done ( 1.6 sec) Processing SD/FC nuclear pairs ... done ( 2.3 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5878 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0508 -0.6963 0.0776 7.4770 2.3139 -0.8811 0.9232 0.5952 -2.3275 Paramagnetic contribution to J (Hz): 2.6464 1.6300 0.0277 -6.9313 -1.9557 0.8565 -0.8581 -0.6900 1.9496 Fermi-contact contribution to J (Hz): 1.1537 0.0000 0.0000 0.0000 1.1537 0.0000 0.0000 0.0000 1.1537 Spin-dipolar contribution to J (Hz): 0.0631 -0.2703 -0.0474 0.2539 0.0089 -0.0404 0.0071 0.0542 -0.0375 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0224 -0.3014 0.0539 -0.3014 -0.5014 -0.0480 0.0539 -0.0480 0.4791 Total spin-spin coupling tensor J (Hz): 0.8349 0.3619 0.1118 0.4982 1.0195 -0.1130 0.1261 -0.0885 1.2174 Diagonalized JT*J matrix: J[9,12](DSO) -4.196 -2.222 3.354 iso= -1.021 J[9,12](PSO) 3.367 1.866 -2.592 iso= 0.880 J[9,12](FC) 1.154 1.154 1.154 iso= 1.154 J[9,12](SD) 0.052 -0.042 0.024 iso= 0.012 J[9,12](SD/FC) 0.081 0.494 -0.575 iso= 0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 0.457 1.249 1.366 iso= 1.024 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9027 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0063 -0.1335 -0.3701 -2.6524 -1.8398 0.4935 -0.6376 0.0397 -1.8591 Paramagnetic contribution to J (Hz): 0.0969 0.0744 0.3401 2.5987 1.7800 -0.4859 0.6083 -0.0311 1.8248 Fermi-contact contribution to J (Hz): 0.0063 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 0.0063 Spin-dipolar contribution to J (Hz): 0.0185 0.0051 -0.0010 0.0020 0.0185 0.0006 -0.0013 -0.0000 0.0100 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0625 0.0553 0.0305 0.0553 -0.0048 -0.0185 0.0305 -0.0185 0.0674 Total spin-spin coupling tensor J (Hz): 0.0529 0.0014 -0.0005 0.0036 -0.0398 -0.0102 -0.0000 -0.0099 0.0494 Diagonalized JT*J matrix: J[9,17](DSO) -1.971 -1.977 0.243 iso= -1.235 J[9,17](PSO) 1.906 1.936 -0.141 iso= 1.234 J[9,17](FC) 0.006 0.006 0.006 iso= 0.006 J[9,17](SD) 0.019 0.010 0.018 iso= 0.016 J[9,17](SD/FC) -0.000 0.075 -0.074 iso= -0.000 --------------- --------------- --------------- --------------- J[9,17](Total) -0.040 0.050 0.052 iso= 0.021 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8176 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9853 -3.2259 0.5086 -9.1307 1.8410 -0.2047 7.1633 -6.0098 -5.2989 Paramagnetic contribution to J (Hz): 3.0555 1.9569 -0.3373 7.3368 -0.8933 -0.6614 -6.5796 4.8543 4.8025 Fermi-contact contribution to J (Hz): -11.9199 0.0000 0.0000 0.0000 -11.9199 0.0000 0.0000 0.0000 -11.9199 Spin-dipolar contribution to J (Hz): 0.3934 -0.0242 -0.7567 -0.5072 0.2596 0.1411 -0.0031 -0.6479 0.5710 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4158 2.2499 2.2655 2.2499 0.9659 1.8044 2.2655 1.8044 -1.3812 Total spin-spin coupling tensor J (Hz): -11.0406 0.9567 1.6800 -0.0512 -9.7467 1.0794 2.8461 0.0009 -13.2265 Diagonalized JT*J matrix: J[14,15](DSO) -6.082 7.781 -8.142 iso= -2.148 J[14,15](PSO) 4.815 -5.321 7.470 iso= 2.322 J[14,15](FC) -11.920 -11.920 -11.920 iso= -11.920 J[14,15](SD) -0.190 0.547 0.868 iso= 0.408 J[14,15](SD/FC) 4.370 -1.443 -2.926 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -9.006 -10.357 -14.651 iso= -11.338 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8179 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.9914 -0.6937 -0.3973 -6.8505 0.0928 3.7877 -8.2285 7.4801 -0.5525 Paramagnetic contribution to J (Hz): 5.6871 -0.0158 0.0401 5.6361 0.3370 -2.2425 7.3572 -5.8249 0.9480 Fermi-contact contribution to J (Hz): -11.9579 0.0000 0.0000 0.0000 -11.9579 0.0000 0.0000 0.0000 -11.9579 Spin-dipolar contribution to J (Hz): 0.6444 0.0445 0.7505 -0.5270 0.1541 -0.0162 -0.1075 0.5904 0.4239 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1303 1.9944 -2.0721 1.9944 1.7280 -2.1065 -2.0721 -2.1065 -0.5971 Total spin-spin coupling tensor J (Hz): -12.7481 1.3294 -1.6789 0.2530 -9.6460 -0.5774 -3.0510 0.1392 -11.7356 Diagonalized JT*J matrix: J[14,16](DSO) -6.079 7.773 -8.145 iso= -2.150 J[14,16](PSO) 4.813 -5.314 7.474 iso= 2.324 J[14,16](FC) -11.958 -11.958 -11.958 iso= -11.958 J[14,16](SD) -0.191 0.545 0.869 iso= 0.407 J[14,16](SD/FC) 4.377 -1.437 -2.939 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -9.038 -10.392 -14.700 iso= -11.377 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4515 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1811 0.6149 -0.0811 3.3566 -0.4679 -0.4279 0.2021 0.0560 -2.0602 Paramagnetic contribution to J (Hz): 1.1881 -0.5055 0.0800 -3.2252 0.4948 0.4138 -0.2011 -0.0661 1.9956 Fermi-contact contribution to J (Hz): 0.1984 0.0000 0.0000 0.0000 0.1984 0.0000 0.0000 0.0000 0.1984 Spin-dipolar contribution to J (Hz): 0.0092 -0.0126 0.0005 0.0039 0.0324 0.0005 0.0024 0.0035 0.0202 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0813 0.0010 0.0248 0.0010 0.0279 -0.0028 0.0248 -0.0028 0.0534 Total spin-spin coupling tensor J (Hz): 0.1333 0.0978 0.0242 0.1363 0.2856 -0.0164 0.0283 -0.0095 0.2075 Diagonalized JT*J matrix: J[14,17](DSO) -2.780 -2.030 1.101 iso= -1.236 J[14,17](PSO) 2.684 1.966 -0.972 iso= 1.226 J[14,17](FC) 0.198 0.198 0.198 iso= 0.198 J[14,17](SD) 0.019 0.020 0.022 iso= 0.021 J[14,17](SD/FC) -0.057 0.058 -0.001 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.065 0.213 0.348 iso= 0.209 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7873 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6873 -1.7617 3.0660 0.1941 -7.9664 3.7590 1.7239 -6.6749 7.8483 Paramagnetic contribution to J (Hz): 4.4621 1.7336 -2.2527 -0.0936 7.3154 -3.7915 -1.1827 6.0561 -5.3727 Fermi-contact contribution to J (Hz): -14.6372 0.0000 0.0000 0.0000 -14.6372 0.0000 0.0000 0.0000 -14.6372 Spin-dipolar contribution to J (Hz): -0.1805 -0.0356 0.1142 0.1163 0.9103 0.4705 0.1951 -0.4405 0.6570 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.9528 0.2717 -0.9101 0.2717 -2.6637 -0.1711 -0.9101 -0.1711 -1.2885 Total spin-spin coupling tensor J (Hz): -12.0901 0.2080 0.0174 0.4885 -17.0416 0.2669 -0.1738 -1.2303 -12.7930 Diagonalized JT*J matrix: J[15,16](DSO) -6.200 8.400 -8.006 iso= -1.935 J[15,16](PSO) 4.875 -5.777 7.306 iso= 2.135 J[15,16](FC) -14.637 -14.637 -14.637 iso= -14.637 J[15,16](SD) -0.194 0.683 0.898 iso= 0.462 J[15,16](SD/FC) 4.108 -1.431 -2.677 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -12.048 -12.761 -17.115 iso= -13.975 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 12 H 14 H 15 H 16 H 17 H 9 H 0.000 1.024 0.000 0.000 0.000 0.021 12 H 1.024 0.000 0.000 0.000 0.000 0.000 14 H 0.000 0.000 0.000 -11.338 -11.377 0.209 15 H 0.000 0.000 -11.338 0.000 -13.975 0.000 16 H 0.000 0.000 -11.377 -13.975 0.000 0.000 17 H 0.021 0.000 0.209 0.000 0.000 0.000 NMR spin-spin coupling calculation done in 10.9 sec Maximum memory used throughout the entire PROP-calculation: 334.0 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 ... 1470.868 sec (= 24.514 min) Startup calculation ... 23.228 sec (= 0.387 min) 1.6 % SCF iterations ... 1103.153 sec (= 18.386 min) 75.0 % Property integrals ... 9.778 sec (= 0.163 min) 0.7 % SCF Response ... 321.215 sec (= 5.354 min) 21.8 % Property calculations ... 13.494 sec (= 0.225 min) 0.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 699 msec