***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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 SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:52:13 2026 * Host name: algochem-pc1 * Process ID: 18663 * Working dir.: /home/kilian/NMRProject/Vanilla/4-Hydroxybenzaldehyd *********************************** *************************************** 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> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.621354 0.072548 -0.130339 O -3.330573 -0.921822 -0.100239 C -1.145361 0.063104 -0.059157 C -0.448733 -1.160426 0.050246 C 0.942877 -1.177710 0.118213 C 1.667649 0.037161 0.077968 O 3.020274 0.078227 0.140731 C 0.980321 1.265797 -0.031320 C -0.413100 1.269294 -0.098814 H -3.071741 1.109373 -0.218711 H -1.037662 -2.089994 0.079569 H 1.487884 -2.132916 0.203743 H 3.359902 -0.833798 0.213294 H 1.565475 2.196039 -0.060772 H -0.955859 2.225123 -0.184410 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791 3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951 4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 6 O 8.0000 0 15.999 5.707491 0.147828 0.265943 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186 8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731 9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304 10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067 13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842 14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221748458915 0.00000000 0.00000000 C 1 2 0 1.477738610956 124.98914172 0.00000000 C 3 1 2 1.412191646942 120.13119572 0.12479893 C 4 3 1 1.393375987250 120.47727515 180.01585862 C 5 4 3 1.415212230957 119.96328319 0.00000000 O 6 5 4 1.354702919887 122.41507264 179.98618804 C 6 5 4 1.412058804379 119.98990316 0.00000000 C 8 6 5 1.395059049749 119.47935835 0.00000000 H 1 2 3 1.133871306974 121.03569188 179.99453923 H 4 3 1 1.100815094371 118.01984343 0.00000000 H 5 4 3 1.103071399949 120.52930201 179.99614887 H 7 6 5 0.975910942647 108.81981312 0.00000000 H 8 6 5 1.099373822948 118.63544087 180.00554260 H 9 8 6 1.102507634685 119.84440448 180.01110412 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308769991890 0.00000000 0.00000000 C 1 2 0 2.792521272227 124.98914172 0.00000000 C 3 1 2 2.668655461332 120.13119572 0.12479893 C 4 3 1 2.633099017485 120.47727515 180.01585862 C 5 4 3 2.674363537884 119.96328319 0.00000000 O 6 5 4 2.560017511410 122.41507264 179.98618804 C 6 5 4 2.668404425268 119.98990316 0.00000000 C 8 6 5 2.636279544674 119.47935835 0.00000000 H 1 2 3 2.142706241291 121.03569188 179.99453923 H 4 3 1 2.080239052447 118.01984343 0.00000000 H 5 4 3 2.084502852064 120.52930201 179.99614887 H 7 6 5 1.844204412700 108.81981312 0.00000000 H 8 6 5 2.077515444174 118.63544087 180.00554260 H 9 8 6 2.083437490111 119.84440448 180.01110412 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type O : 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} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type O : 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} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type O : 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} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type O : 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} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... 15 Number of basis functions ... 1023 Number of shells ... 315 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 ... 5253 # of shells in Aux-J ... 1179 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5253 # of shells in Aux-JK ... 1179 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5253 # of shells in Aux-C ... 1179 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 315 => 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 ... 49770 Shell pairs after pre-screening ... 35267 Total number of primitive shell pairs ... 95082 Primitive shell pairs kept ... 53437 la=0 lb=0: 4768 shell pairs la=1 lb=0: 7884 shell pairs la=1 lb=1: 3348 shell pairs la=2 lb=0: 4984 shell pairs la=2 lb=1: 4226 shell pairs la=2 lb=2: 1377 shell pairs la=3 lb=0: 2575 shell pairs la=3 lb=1: 2209 shell pairs la=3 lb=2: 1387 shell pairs la=3 lb=3: 380 shell pairs la=4 lb=0: 787 shell pairs la=4 lb=1: 650 shell pairs la=4 lb=2: 427 shell pairs la=4 lb=3: 227 shell pairs la=4 lb=4: 38 shell pairs Checking whether 4 symmetric matrices of dimension 1023 fit in memory :Max Core in MB = 4096.00 MB in use = 51.16 MB left = 4044.84 MB needed = 15.98 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985170781959 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.185e-06 Time for diagonalization ... 0.106 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.063 sec Total time needed ... 0.176 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 ... 77204 Total number of batches ... 1213 Average number of points per batch ... 63 Average number of grid points per atom ... 5147 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 105.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- 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 .... 5253 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 64 Basis Dimension Dim .... 1023 Nuclear Repulsion ENuc .... 395.9851707820 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 ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 64.000182465 EX = -53.820074873 EC = -2.127395765 EX+EC = -55.947470638 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 89.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- 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 -420.2782353494404788 0.00e+00 1.06e-03 3.58e-02 2.68e-01 0.700 4.0 Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization Will do a full diagonalization 2 -420.3882008931678911 -1.10e-01 7.61e-04 2.03e-02 8.08e-02 0.700 4.0 ***Turning on AO-DIIS*** 3 -420.4228127244969073 -3.46e-02 3.47e-04 9.12e-03 2.17e-02 0.700 3.9 4 -420.4445221542447371 -2.17e-02 5.56e-04 1.90e-02 1.33e-02 0.000 3.9 5 -420.4947216312660885 -5.02e-02 2.12e-04 6.57e-03 7.80e-03 0.000 3.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -420.4952518697109554 -5.30e-04 1.03e-04 2.91e-03 1.91e-03 4.0 *** Restarting incremental Fock matrix formation *** 7 -420.4953033941548028 -5.15e-05 9.09e-05 2.98e-03 4.70e-04 4.1 8 -420.4952852622390083 1.81e-05 2.59e-05 6.21e-04 1.41e-03 3.4 9 -420.4953130004516879 -2.77e-05 3.06e-05 9.69e-04 2.02e-04 3.3 10 -420.4953122801911150 7.20e-07 5.56e-06 2.64e-04 3.13e-04 3.3 11 -420.4953142128091486 -1.93e-06 1.49e-05 4.86e-04 1.41e-04 3.2 12 -420.4953138037204781 4.09e-07 6.85e-06 2.01e-04 2.72e-04 3.1 13 -420.4953146600937544 -8.56e-07 5.09e-06 1.54e-04 2.83e-05 3.0 14 -420.4953143925844188 2.68e-07 2.72e-06 7.56e-05 3.89e-05 3.1 15 -420.4953148100987619 -4.18e-07 1.99e-06 6.21e-05 7.41e-06 3.1 16 -420.4953148450551907 -3.50e-08 6.98e-07 1.51e-05 1.23e-05 3.0 17 -420.4953148304580282 1.46e-08 1.62e-06 4.41e-05 4.64e-06 2.7 18 -420.4953147656965484 6.48e-08 1.16e-06 3.69e-05 4.04e-06 2.9 19 -420.4953147929910529 -2.73e-08 1.55e-06 3.76e-05 8.28e-07 3.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -420.49531461980757 Eh -11442.25922 eV Components: Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV Electronic Energy : -816.48048540176706 Eh -22217.56353 eV One Electron Energy: -1355.74123119564501 Eh -36891.59443 eV Two Electron Energy: 539.26074579387796 Eh 14674.03091 eV Virial components: Potential Energy : -839.02502764040287 Eh -22831.03171 eV Kinetic Energy : 418.52971302059530 Eh 11388.77249 eV Virial Ratio : 2.00469644457266 DFT components: N(Alpha) : 31.999999422651 electrons N(Beta) : 31.999999422651 electrons N(Total) : 63.999998845303 electrons E(X) : -54.696392385349 Eh E(C) : -2.129581663699 Eh E(XC) : -56.825974049048 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.7295e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7555e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5532e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9131e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2789e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8094e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.812018 -511.9010 1 2.0000 -18.741058 -509.9701 2 2.0000 -9.977920 -271.5130 3 2.0000 -9.966075 -271.1907 4 2.0000 -9.918163 -269.8869 5 2.0000 -9.915372 -269.8110 6 2.0000 -9.914586 -269.7896 7 2.0000 -9.909920 -269.6626 8 2.0000 -9.907508 -269.5970 9 2.0000 -1.005623 -27.3644 10 2.0000 -0.948574 -25.8120 11 2.0000 -0.794680 -21.6243 12 2.0000 -0.700248 -19.0547 13 2.0000 -0.698706 -19.0128 14 2.0000 -0.600161 -16.3312 15 2.0000 -0.580631 -15.7998 16 2.0000 -0.522963 -14.2305 17 2.0000 -0.513848 -13.9825 18 2.0000 -0.465532 -12.6678 19 2.0000 -0.428265 -11.6537 20 2.0000 -0.406448 -11.0600 21 2.0000 -0.394041 -10.7224 22 2.0000 -0.392852 -10.6900 23 2.0000 -0.391483 -10.6528 24 2.0000 -0.361878 -9.8472 25 2.0000 -0.360725 -9.8158 26 2.0000 -0.350467 -9.5367 27 2.0000 -0.314262 -8.5515 28 2.0000 -0.311503 -8.4764 29 2.0000 -0.253279 -6.8921 30 2.0000 -0.223826 -6.0906 31 2.0000 -0.212653 -5.7866 32 0.0000 -0.097672 -2.6578 33 0.0000 -0.065538 -1.7834 34 0.0000 -0.033993 -0.9250 35 0.0000 -0.012247 -0.3333 36 0.0000 -0.005373 -0.1462 37 0.0000 0.007408 0.2016 38 0.0000 0.020970 0.5706 39 0.0000 0.030007 0.8165 40 0.0000 0.048207 1.3118 41 0.0000 0.050004 1.3607 42 0.0000 0.057336 1.5602 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.183713 1 O : -0.357258 2 C : -0.007577 3 C : -0.057886 4 C : -0.137369 5 C : 0.238246 6 O : -0.341255 7 C : -0.145282 8 C : -0.069469 9 H : 0.038202 10 H : 0.136613 11 H : 0.060459 12 H : 0.247973 13 H : 0.113079 14 H : 0.097812 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.107168 s : 3.107168 pz : 0.744966 p : 2.520682 px : 0.881408 py : 0.894307 dz2 : 0.006297 d : 0.175085 dxz : 0.029828 dyz : 0.017407 dx2y2 : 0.079091 dxy : 0.042462 f0 : 0.001338 f : 0.012186 f+1 : 0.000763 f-1 : 0.000992 f+2 : 0.000899 f-2 : 0.001647 f+3 : 0.002343 f-3 : 0.004204 g0 : 0.000034 g : 0.001166 g+1 : 0.000061 g-1 : 0.000074 g+2 : 0.000060 g-2 : 0.000100 g+3 : 0.000165 g-3 : 0.000014 g+4 : 0.000317 g-4 : 0.000342 1 O s : 3.870034 s : 3.870034 pz : 1.330233 p : 4.445021 px : 1.644532 py : 1.470257 dz2 : 0.003649 d : 0.039038 dxz : 0.005631 dyz : 0.009556 dx2y2 : 0.010393 dxy : 0.009809 f0 : 0.000326 f : 0.002945 f+1 : 0.000089 f-1 : 0.000122 f+2 : 0.000092 f-2 : 0.000779 f+3 : 0.000531 f-3 : 0.001007 g0 : 0.000007 g : 0.000221 g+1 : 0.000018 g-1 : 0.000033 g+2 : 0.000008 g-2 : 0.000015 g+3 : 0.000040 g-3 : 0.000004 g+4 : 0.000044 g-4 : 0.000051 2 C s : 3.173265 s : 3.173265 pz : 0.986646 p : 2.681608 px : 0.839395 py : 0.855568 dz2 : 0.008440 d : 0.141522 dxz : 0.016190 dyz : 0.024653 dx2y2 : 0.053881 dxy : 0.038358 f0 : 0.001718 f : 0.010649 f+1 : 0.000939 f-1 : 0.000811 f+2 : 0.000505 f-2 : 0.001121 f+3 : 0.001531 f-3 : 0.004025 g0 : 0.000014 g : 0.000532 g+1 : 0.000025 g-1 : 0.000034 g+2 : 0.000030 g-2 : 0.000036 g+3 : 0.000101 g-3 : 0.000003 g+4 : 0.000149 g-4 : 0.000138 3 C s : 3.167944 s : 3.167944 pz : 0.894321 p : 2.776859 px : 0.919344 py : 0.963195 dz2 : 0.006208 d : 0.104082 dxz : 0.023237 dyz : 0.011319 dx2y2 : 0.020595 dxy : 0.042725 f0 : 0.001255 f : 0.008499 f+1 : 0.000783 f-1 : 0.000835 f+2 : 0.001068 f-2 : 0.000595 f+3 : 0.001183 f-3 : 0.002779 g0 : 0.000014 g : 0.000502 g+1 : 0.000035 g-1 : 0.000020 g+2 : 0.000032 g-2 : 0.000032 g+3 : 0.000084 g-3 : 0.000002 g+4 : 0.000139 g-4 : 0.000144 4 C s : 3.184786 s : 3.184786 pz : 1.005882 p : 2.869297 px : 0.917245 py : 0.946171 dz2 : 0.007088 d : 0.074524 dxz : 0.016142 dyz : 0.008611 dx2y2 : 0.015440 dxy : 0.027243 f0 : 0.001403 f : 0.008268 f+1 : 0.000851 f-1 : 0.000811 f+2 : 0.000940 f-2 : 0.000562 f+3 : 0.001296 f-3 : 0.002405 g0 : 0.000015 g : 0.000493 g+1 : 0.000031 g-1 : 0.000021 g+2 : 0.000029 g-2 : 0.000031 g+3 : 0.000086 g-3 : 0.000002 g+4 : 0.000134 g-4 : 0.000144 5 C s : 3.090713 s : 3.090713 pz : 0.910927 p : 2.498915 px : 0.700199 py : 0.887789 dz2 : 0.007887 d : 0.155828 dxz : 0.047136 dyz : 0.025433 dx2y2 : 0.016208 dxy : 0.059165 f0 : 0.002203 f : 0.015369 f+1 : 0.001269 f-1 : 0.000937 f+2 : 0.002440 f-2 : 0.001101 f+3 : 0.001781 f-3 : 0.005637 g0 : 0.000034 g : 0.000930 g+1 : 0.000128 g-1 : 0.000036 g+2 : 0.000084 g-2 : 0.000049 g+3 : 0.000136 g-3 : 0.000003 g+4 : 0.000252 g-4 : 0.000208 6 O s : 3.790753 s : 3.790753 pz : 1.751601 p : 4.509168 px : 1.311068 py : 1.446498 dz2 : 0.004262 d : 0.038272 dxz : 0.009936 dyz : 0.001981 dx2y2 : 0.012817 dxy : 0.009276 f0 : 0.000493 f : 0.002841 f+1 : 0.000495 f-1 : 0.000322 f+2 : 0.000399 f-2 : 0.000044 f+3 : 0.000525 f-3 : 0.000562 g0 : 0.000013 g : 0.000222 g+1 : 0.000026 g-1 : 0.000003 g+2 : 0.000026 g-2 : 0.000006 g+3 : 0.000026 g-3 : 0.000002 g+4 : 0.000049 g-4 : 0.000070 7 C s : 3.178074 s : 3.178074 pz : 0.992417 p : 2.873780 px : 0.930817 py : 0.950547 dz2 : 0.006245 d : 0.084686 dxz : 0.018362 dyz : 0.010824 dx2y2 : 0.018540 dxy : 0.030716 f0 : 0.001348 f : 0.008247 f+1 : 0.000869 f-1 : 0.000881 f+2 : 0.000933 f-2 : 0.000524 f+3 : 0.001234 f-3 : 0.002460 g0 : 0.000015 g : 0.000495 g+1 : 0.000029 g-1 : 0.000018 g+2 : 0.000031 g-2 : 0.000034 g+3 : 0.000085 g-3 : 0.000003 g+4 : 0.000138 g-4 : 0.000142 8 C s : 3.147470 s : 3.147470 pz : 0.914158 p : 2.802024 px : 0.934928 py : 0.952939 dz2 : 0.006488 d : 0.110981 dxz : 0.023424 dyz : 0.011208 dx2y2 : 0.025458 dxy : 0.044403 f0 : 0.001307 f : 0.008494 f+1 : 0.000774 f-1 : 0.000796 f+2 : 0.001011 f-2 : 0.000668 f+3 : 0.001240 f-3 : 0.002699 g0 : 0.000014 g : 0.000499 g+1 : 0.000038 g-1 : 0.000022 g+2 : 0.000031 g-2 : 0.000030 g+3 : 0.000084 g-3 : 0.000001 g+4 : 0.000132 g-4 : 0.000147 9 H s : 0.921412 s : 0.921412 pz : 0.009311 p : 0.036884 px : 0.010634 py : 0.016939 dz2 : 0.000308 d : 0.003484 dxz : 0.000243 dyz : 0.000966 dx2y2 : 0.000985 dxy : 0.000981 f0 : 0.000004 f : 0.000018 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000006 10 H s : 0.816435 s : 0.816435 pz : 0.014748 p : 0.043163 px : 0.017178 py : 0.011236 dz2 : 0.000181 d : 0.003764 dxz : 0.000471 dyz : 0.000937 dx2y2 : 0.001367 dxy : 0.000807 f0 : 0.000006 f : 0.000026 f+1 : 0.000001 f-1 : -0.000000 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000009 11 H s : 0.889493 s : 0.889493 pz : 0.019589 p : 0.046004 px : 0.012276 py : 0.014139 dz2 : 0.000282 d : 0.004013 dxz : 0.000395 dyz : 0.001200 dx2y2 : 0.001360 dxy : 0.000775 f0 : 0.000007 f : 0.000032 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000010 12 H s : 0.650806 s : 0.650806 pz : 0.039379 p : 0.091228 px : 0.024794 py : 0.027055 dz2 : 0.000591 d : 0.009741 dxz : 0.000802 dyz : 0.003499 dx2y2 : 0.002469 dxy : 0.002380 f0 : 0.000038 f : 0.000252 f+1 : 0.000011 f-1 : 0.000027 f+2 : 0.000031 f-2 : 0.000031 f+3 : 0.000044 f-3 : 0.000070 13 H s : 0.841534 s : 0.841534 pz : 0.017227 p : 0.041615 px : 0.011906 py : 0.012482 dz2 : 0.000214 d : 0.003743 dxz : 0.000484 dyz : 0.001031 dx2y2 : 0.001319 dxy : 0.000695 f0 : 0.000007 f : 0.000028 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000010 14 H s : 0.854162 s : 0.854162 pz : 0.017021 p : 0.044220 px : 0.014173 py : 0.013026 dz2 : 0.000219 d : 0.003779 dxz : 0.000379 dyz : 0.001067 dx2y2 : 0.001303 dxy : 0.000811 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.217458 1 O : 0.232028 2 C : -0.114376 3 C : 0.124512 4 C : 0.109904 5 C : -0.241631 6 O : 0.604807 7 C : 0.116979 8 C : 0.111378 9 H : -0.083201 10 H : -0.072151 11 H : -0.084934 12 H : -0.331224 13 H : -0.078065 14 H : -0.076567 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.638700 s : 2.638700 pz : 0.658220 p : 2.601609 px : 0.970778 py : 0.972611 dz2 : 0.064763 d : 0.850590 dxz : 0.113437 dyz : 0.064673 dx2y2 : 0.346700 dxy : 0.261017 f0 : 0.006429 f : 0.116218 f+1 : 0.006476 f-1 : 0.008521 f+2 : 0.007652 f-2 : 0.015627 f+3 : 0.022870 f-3 : 0.048643 g0 : 0.000388 g : 0.010341 g+1 : 0.000872 g-1 : 0.001204 g+2 : 0.001066 g-2 : 0.001115 g+3 : 0.000771 g-3 : 0.000095 g+4 : 0.002056 g-4 : 0.002774 1 O s : 3.294778 s : 3.294778 pz : 1.227507 p : 4.305939 px : 1.557369 py : 1.521063 dz2 : 0.014245 d : 0.148901 dxz : 0.010328 dyz : 0.017266 dx2y2 : 0.061865 dxy : 0.045196 f0 : 0.001232 f : 0.016746 f+1 : 0.000991 f-1 : 0.001305 f+2 : 0.000206 f-2 : 0.002082 f+3 : 0.003596 f-3 : 0.007334 g0 : 0.000060 g : 0.001609 g+1 : 0.000071 g-1 : 0.000124 g+2 : 0.000097 g-2 : 0.000135 g+3 : 0.000134 g-3 : 0.000024 g+4 : 0.000436 g-4 : 0.000528 2 C s : 2.600020 s : 2.600020 pz : 0.816938 p : 2.792280 px : 0.979331 py : 0.996012 dz2 : 0.058279 d : 0.652626 dxz : 0.066380 dyz : 0.098144 dx2y2 : 0.230747 dxy : 0.199076 f0 : 0.004583 f : 0.066299 f+1 : 0.004439 f-1 : 0.004077 f+2 : 0.004741 f-2 : 0.009279 f+3 : 0.009882 f-3 : 0.029297 g0 : 0.000112 g : 0.003152 g+1 : 0.000250 g-1 : 0.000391 g+2 : 0.000380 g-2 : 0.000381 g+3 : 0.000259 g-3 : 0.000034 g+4 : 0.000720 g-4 : 0.000625 3 C s : 2.596379 s : 2.596379 pz : 0.740182 p : 2.699087 px : 0.989122 py : 0.969783 dz2 : 0.043048 d : 0.525203 dxz : 0.090461 dyz : 0.044477 dx2y2 : 0.153842 dxy : 0.193376 f0 : 0.002664 f : 0.052260 f+1 : 0.003681 f-1 : 0.003363 f+2 : 0.008586 f-2 : 0.004574 f+3 : 0.008539 f-3 : 0.020852 g0 : 0.000103 g : 0.002559 g+1 : 0.000414 g-1 : 0.000229 g+2 : 0.000330 g-2 : 0.000336 g+3 : 0.000140 g-3 : 0.000024 g+4 : 0.000440 g-4 : 0.000545 4 C s : 2.597834 s : 2.597834 pz : 0.815660 p : 2.746745 px : 0.983518 py : 0.947568 dz2 : 0.043059 d : 0.492945 dxz : 0.074422 dyz : 0.039325 dx2y2 : 0.144107 dxy : 0.192031 f0 : 0.002911 f : 0.050060 f+1 : 0.003758 f-1 : 0.003442 f+2 : 0.007203 f-2 : 0.004495 f+3 : 0.008667 f-3 : 0.019585 g0 : 0.000095 g : 0.002512 g+1 : 0.000354 g-1 : 0.000225 g+2 : 0.000311 g-2 : 0.000361 g+3 : 0.000148 g-3 : 0.000028 g+4 : 0.000386 g-4 : 0.000605 5 C s : 2.591282 s : 2.591282 pz : 0.767500 p : 2.633858 px : 0.841075 py : 1.025282 dz2 : 0.071502 d : 0.886630 dxz : 0.174597 dyz : 0.104573 dx2y2 : 0.275972 dxy : 0.259987 f0 : 0.007443 f : 0.122252 f+1 : 0.010777 f-1 : 0.004503 f+2 : 0.022921 f-2 : 0.009478 f+3 : 0.019639 f-3 : 0.047492 g0 : 0.000343 g : 0.007609 g+1 : 0.001548 g-1 : 0.000404 g+2 : 0.001065 g-2 : 0.000606 g+3 : 0.000638 g-3 : 0.000043 g+4 : 0.001521 g-4 : 0.001440 6 O s : 3.049587 s : 3.049587 pz : 1.489604 p : 4.145276 px : 1.282059 py : 1.373612 dz2 : 0.018535 d : 0.181139 dxz : 0.042894 dyz : 0.001602 dx2y2 : 0.051850 dxy : 0.066259 f0 : 0.001961 f : 0.018009 f+1 : 0.001399 f-1 : 0.000863 f+2 : 0.002790 f-2 : 0.000281 f+3 : 0.003774 f-3 : 0.006941 g0 : 0.000046 g : 0.001182 g+1 : 0.000198 g-1 : 0.000063 g+2 : 0.000138 g-2 : 0.000108 g+3 : 0.000207 g-3 : 0.000024 g+4 : 0.000030 g-4 : 0.000369 7 C s : 2.597738 s : 2.597738 pz : 0.805605 p : 2.743298 px : 0.984491 py : 0.953202 dz2 : 0.043394 d : 0.489490 dxz : 0.072636 dyz : 0.040050 dx2y2 : 0.143731 dxy : 0.189678 f0 : 0.002903 f : 0.049966 f+1 : 0.003745 f-1 : 0.003536 f+2 : 0.007394 f-2 : 0.004233 f+3 : 0.008714 f-3 : 0.019441 g0 : 0.000104 g : 0.002529 g+1 : 0.000343 g-1 : 0.000224 g+2 : 0.000313 g-2 : 0.000358 g+3 : 0.000159 g-3 : 0.000036 g+4 : 0.000420 g-4 : 0.000572 8 C s : 2.596876 s : 2.596876 pz : 0.750583 p : 2.707671 px : 0.991562 py : 0.965526 dz2 : 0.041661 d : 0.529356 dxz : 0.095900 dyz : 0.043381 dx2y2 : 0.156603 dxy : 0.191811 f0 : 0.002681 f : 0.052170 f+1 : 0.003670 f-1 : 0.003251 f+2 : 0.008256 f-2 : 0.004866 f+3 : 0.008474 f-3 : 0.020971 g0 : 0.000089 g : 0.002549 g+1 : 0.000427 g-1 : 0.000235 g+2 : 0.000334 g-2 : 0.000332 g+3 : 0.000133 g-3 : 0.000013 g+4 : 0.000396 g-4 : 0.000590 9 H s : 0.822270 s : 0.822270 pz : 0.039604 p : 0.208075 px : 0.054964 py : 0.113506 dz2 : 0.004850 d : 0.051489 dxz : 0.002091 dyz : 0.011840 dx2y2 : 0.016025 dxy : 0.016684 f0 : 0.000129 f : 0.001367 f+1 : 0.000049 f-1 : 0.000146 f+2 : 0.000145 f-2 : 0.000110 f+3 : 0.000329 f-3 : 0.000459 10 H s : 0.782603 s : 0.782603 pz : 0.057319 p : 0.229140 px : 0.076736 py : 0.095085 dz2 : 0.004484 d : 0.058782 dxz : 0.005570 dyz : 0.012671 dx2y2 : 0.021043 dxy : 0.015013 f0 : 0.000191 f : 0.001627 f+1 : 0.000073 f-1 : 0.000125 f+2 : 0.000067 f-2 : 0.000275 f+3 : 0.000299 f-3 : 0.000596 11 H s : 0.793211 s : 0.793211 pz : 0.069196 p : 0.230249 px : 0.065127 py : 0.095926 dz2 : 0.004635 d : 0.059832 dxz : 0.005063 dyz : 0.015137 dx2y2 : 0.019718 dxy : 0.015278 f0 : 0.000209 f : 0.001642 f+1 : 0.000066 f-1 : 0.000135 f+2 : 0.000104 f-2 : 0.000274 f+3 : 0.000276 f-3 : 0.000578 12 H s : 0.674198 s : 0.674198 pz : 0.131375 p : 0.467003 px : 0.102681 py : 0.232947 dz2 : 0.015286 d : 0.179596 dxz : 0.008401 dyz : 0.055272 dx2y2 : 0.056646 dxy : 0.043991 f0 : 0.001441 f : 0.010428 f+1 : 0.000328 f-1 : 0.001137 f+2 : 0.001390 f-2 : 0.001125 f+3 : 0.002021 f-3 : 0.002987 13 H s : 0.790377 s : 0.790377 pz : 0.066064 p : 0.226234 px : 0.066717 py : 0.093453 dz2 : 0.004421 d : 0.059793 dxz : 0.005950 dyz : 0.014196 dx2y2 : 0.020444 dxy : 0.014781 f0 : 0.000215 f : 0.001661 f+1 : 0.000069 f-1 : 0.000123 f+2 : 0.000075 f-2 : 0.000305 f+3 : 0.000287 f-3 : 0.000587 14 H s : 0.789866 s : 0.789866 pz : 0.061746 p : 0.226620 px : 0.067755 py : 0.097119 dz2 : 0.004611 d : 0.058463 dxz : 0.004648 dyz : 0.013616 dx2y2 : 0.020105 dxy : 0.015483 f0 : 0.000187 f : 0.001618 f+1 : 0.000068 f-1 : 0.000136 f+2 : 0.000097 f-2 : 0.000248 f+3 : 0.000288 f-3 : 0.000595 ***************************** * 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 C 5.8163 6.0000 0.1837 4.0665 4.0665 -0.0000 1 O 8.3573 8.0000 -0.3573 2.1102 2.1102 -0.0000 2 C 6.0076 6.0000 -0.0076 3.8702 3.8702 0.0000 3 C 6.0579 6.0000 -0.0579 3.9522 3.9522 0.0000 4 C 6.1374 6.0000 -0.1374 4.0017 4.0017 0.0000 5 C 5.7618 6.0000 0.2382 3.9503 3.9503 0.0000 6 O 8.3413 8.0000 -0.3413 2.1466 2.1466 0.0000 7 C 6.1453 6.0000 -0.1453 3.9772 3.9772 0.0000 8 C 6.0695 6.0000 -0.0695 4.0325 4.0325 0.0000 9 H 0.9618 1.0000 0.0382 1.0206 1.0206 -0.0000 10 H 0.8634 1.0000 0.1366 1.0160 1.0160 -0.0000 11 H 0.9395 1.0000 0.0605 1.0493 1.0493 0.0000 12 H 0.7520 1.0000 0.2480 1.0323 1.0323 -0.0000 13 H 0.8869 1.0000 0.1131 1.0302 1.0302 -0.0000 14 H 0.9022 1.0000 0.0978 1.0317 1.0317 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 1.9396 B( 0-C , 2-C ) : 1.0495 B( 0-C , 9-H ) : 0.9620 B( 2-C , 3-C ) : 1.3414 B( 2-C , 8-C ) : 1.3554 B( 3-C , 4-C ) : 1.4547 B( 3-C , 10-H ) : 0.9689 B( 4-C , 5-C ) : 1.3656 B( 4-C , 11-H ) : 1.0019 B( 5-C , 6-O ) : 1.0750 B( 5-C , 7-C ) : 1.3487 B( 6-O , 12-H ) : 0.9701 B( 7-C , 8-C ) : 1.4569 B( 7-C , 13-H ) : 0.9849 B( 8-C , 14-H ) : 0.9844 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 8 sec Total time .... 68.991 sec Sum of individual times .... 66.600 sec ( 96.5%) SCF preparation .... 0.620 sec ( 0.9%) Fock matrix formation .... 59.318 sec ( 86.0%) Startup .... 0.167 sec ( 0.3% of F) Split-RI-J .... 48.520 sec ( 81.8% of F) XC integration .... 12.294 sec ( 20.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.705 sec ( 13.9% of XC) Density eval. .... 3.582 sec ( 29.1% of XC) XC-Functional eval. .... 0.068 sec ( 0.5% of XC) XC-Potential eval. .... 5.552 sec ( 45.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.654 sec ( 0.9%) Total Energy calculation .... 0.276 sec ( 0.4%) Population analysis .... 0.196 sec ( 0.3%) Orbital Transformation .... 0.780 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.387 sec ( 3.5%) SOSCF solution .... 2.368 sec ( 3.4%) Finished LeanSCF after 69.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 115.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ( 15 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.2487, -0.1327, -0.0031) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec) Property integrals calculated in 2.9 sec Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.495314619808 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ... -0.248659 -0.132732 -0.003071 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 45 perturbations) Nucleus-orbit perturbations ... YES ( 12 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 12 Total number of triplet perturbations ... 28 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1023 Dimension of the CPSCF-problem ... 31712 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 12 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.1486e-17 ( 0.5 sec 12/ 12 done) CP-SCF equations solved in 0.5 sec Response densities calculated in 0.3 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1023 Dimension of the CPSCF-problem ... 31712 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 28 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.8034e-01 ( 7.5 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.3624e-02 ( 7.5 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.7546e-02 ( 8.0 sec 0/ 28 done) ITERATION 3: ||err||_max = 2.4184e-03 ( 5.9 sec 4/ 28 done) ITERATION 4: ||err||_max = 3.2392e-04 ( 3.9 sec 24/ 28 done) ITERATION 5: ||err||_max = 4.6381e-05 ( 0.7 sec 28/ 28 done) CP-SCF equations solved in 33.5 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 542.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ... -0.248659 -0.132732 -0.003071 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, 10 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 : -420.4953146198075729 Eh Basis : AO X Y Z Electronic contribution: -0.545421697 -0.682327013 0.018528353 Nuclear contribution : 2.004661789 0.829513128 0.040484010 ----------------------------------------- Total Dipole Moment : 1.459240092 0.147186115 0.059012363 ----------------------------------------- Magnitude (a.u.) : 1.467831005 Magnitude (Debye) : 3.730929913 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.167043 0.032855 0.027455 Rotational constants in MHz : 5007.827747 984.956392 823.072067 Dipole components along the rotational axes: x,y,z [a.u.] : -1.467774 -0.012853 -0.001678 x,y,z [Debye]: -3.730784 -0.032670 -0.004265 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 10 ---- Number of nuclear pairs to calculate DSO terms: 10 Number of nuclear pairs to calculate PSO terms: 10 Number of nuclear pairs to calculate FC terms: 10 Number of nuclear pairs to calculate SD terms: 10 Number of nuclear pairs to calculate SD/FC terms: 10 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.2 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.7 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8029 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9878 -1.4251 0.0829 -2.7730 0.6717 -0.3545 0.1631 -0.2831 -2.7709 Paramagnetic contribution to J (Hz): 2.8944 1.2992 -0.0745 2.7321 -0.5514 0.3385 -0.1603 0.2631 2.6706 Fermi-contact contribution to J (Hz): 0.0657 0.0000 0.0000 0.0000 0.0657 0.0000 0.0000 0.0000 0.0657 Spin-dipolar contribution to J (Hz): -0.0459 0.0523 -0.0050 0.0187 -0.0246 0.0018 -0.0032 0.0036 -0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1219 0.1650 -0.0290 0.1650 -0.1516 0.0342 -0.0290 0.0342 0.2736 Total spin-spin coupling tensor J (Hz): -0.1954 0.0915 -0.0256 0.1429 0.0098 0.0200 -0.0294 0.0178 0.2305 Diagonalized JT*J matrix: J[9,10](DSO) -0.790 -2.796 -1.501 iso= -1.696 J[9,10](PSO) 0.847 2.694 1.473 iso= 1.671 J[9,10](FC) 0.066 0.066 0.066 iso= 0.066 J[9,10](SD) -0.007 -0.008 -0.064 iso= -0.026 J[9,10](SD/FC) -0.059 0.277 -0.218 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 0.057 0.233 -0.245 iso= 0.015 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7655 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7060 -0.7429 0.1369 1.7566 -1.5864 0.1150 -0.0205 -0.0070 -1.1234 Paramagnetic contribution to J (Hz): -0.5762 0.7866 -0.1311 -1.7132 1.5544 -0.1138 0.0264 0.0082 1.0778 Fermi-contact contribution to J (Hz): -0.0365 0.0000 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0000 -0.0365 Spin-dipolar contribution to J (Hz): 0.0004 -0.0054 -0.0002 0.0037 0.0085 0.0004 -0.0007 -0.0001 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0559 0.0018 -0.0053 0.0018 0.0025 0.0034 -0.0053 0.0034 0.0533 Total spin-spin coupling tensor J (Hz): 0.0378 0.0401 0.0002 0.0490 -0.0576 0.0051 -0.0002 0.0046 -0.0172 Diagonalized JT*J matrix: J[9,13](DSO) -1.123 0.476 -1.357 iso= -0.668 J[9,13](PSO) 1.077 -0.355 1.334 iso= 0.685 J[9,13](FC) -0.037 -0.037 -0.037 iso= -0.037 J[9,13](SD) 0.012 0.002 0.007 iso= 0.007 J[9,13](SD/FC) 0.054 -0.037 -0.017 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) -0.017 0.050 -0.070 iso= -0.012 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7201 -1.4567 0.1235 4.6899 0.7361 0.3190 -0.2615 0.0163 2.1078 Paramagnetic contribution to J (Hz): -2.1899 1.9872 -0.1119 -4.1529 -0.9415 -0.3035 0.2726 -0.0011 -2.4872 Fermi-contact contribution to J (Hz): 0.0656 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 0.0656 Spin-dipolar contribution to J (Hz): 0.0960 0.1652 -0.0041 -0.1151 0.0581 -0.0113 0.0138 0.0025 -0.0322 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4307 0.4799 0.0011 0.4799 -0.2516 0.0288 0.0011 0.0288 -0.1790 Total spin-spin coupling tensor J (Hz): 1.1225 1.1755 0.0086 0.9017 -0.3333 0.0330 0.0260 0.0465 -0.5250 Diagonalized JT*J matrix: J[9,14](DSO) 2.122 -0.112 3.554 iso= 1.855 J[9,14](PSO) -2.501 -0.340 -2.778 iso= -1.873 J[9,14](FC) 0.066 0.066 0.066 iso= 0.066 J[9,14](SD) -0.033 0.048 0.106 iso= 0.041 J[9,14](SD/FC) -0.177 -0.467 0.644 iso= 0.000 --------------- --------------- --------------- --------------- J[9,14](Total) -0.523 -0.805 1.593 iso= 0.088 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5290 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6907 3.5307 0.0090 -3.7342 -3.3661 -0.0357 0.4597 0.3138 -1.0424 Paramagnetic contribution to J (Hz): -2.7764 -3.7629 0.0695 3.9379 2.4503 0.0765 -0.4083 -0.2940 0.6272 Fermi-contact contribution to J (Hz): 8.9953 0.0000 0.0000 0.0000 8.9953 0.0000 0.0000 0.0000 8.9953 Spin-dipolar contribution to J (Hz): 0.1437 0.2295 -0.0035 -0.2374 0.0794 -0.0213 0.0258 0.0009 -0.0809 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2511 0.0222 -0.0216 0.0222 0.0711 0.0077 -0.0216 0.0077 0.1801 Total spin-spin coupling tensor J (Hz): 9.8023 0.0195 0.0533 -0.0115 8.2299 0.0271 0.0555 0.0284 8.6793 Diagonalized JT*J matrix: J[10,11](DSO) -3.374 -1.045 3.701 iso= -0.239 J[10,11](PSO) 2.456 0.629 -2.784 iso= 0.100 J[10,11](FC) 8.995 8.995 8.995 iso= 8.995 J[10,11](SD) 0.080 -0.082 0.144 iso= 0.047 J[10,11](SD/FC) 0.070 0.182 -0.252 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 8.228 8.678 9.805 iso= 8.904 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8726 2.1175 -0.0237 -1.0428 -1.9399 -0.0144 0.1718 0.1376 -1.3613 Paramagnetic contribution to J (Hz): -0.7769 -2.0326 0.0256 1.0630 1.9473 0.0116 -0.1659 -0.1373 1.3084 Fermi-contact contribution to J (Hz): 0.2344 0.0000 0.0000 0.0000 0.2344 0.0000 0.0000 0.0000 0.2344 Spin-dipolar contribution to J (Hz): -0.0047 -0.0305 0.0005 0.0184 0.0214 0.0011 -0.0026 -0.0012 0.0247 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0598 0.0439 -0.0101 0.0439 -0.0320 0.0098 -0.0101 0.0098 0.0917 Total spin-spin coupling tensor J (Hz): 0.2656 0.0983 -0.0077 0.0824 0.2312 0.0081 -0.0068 0.0090 0.2980 Diagonalized JT*J matrix: J[10,12](DSO) -1.283 -1.361 0.216 iso= -0.810 J[10,12](PSO) 1.276 1.308 -0.105 iso= 0.826 J[10,12](FC) 0.234 0.234 0.234 iso= 0.234 J[10,12](SD) 0.016 0.025 0.000 iso= 0.014 J[10,12](SD/FC) -0.088 0.093 -0.005 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 0.156 0.299 0.340 iso= 0.265 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3240 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6655 -0.7368 0.0087 0.8148 1.1355 -0.2104 -0.0876 -0.2859 -2.8789 Paramagnetic contribution to J (Hz): 3.5918 0.6909 -0.0061 -0.7587 -1.0280 0.2022 0.0839 0.2728 2.8113 Fermi-contact contribution to J (Hz): 2.2810 0.0000 0.0000 0.0000 2.2810 0.0000 0.0000 0.0000 2.2810 Spin-dipolar contribution to J (Hz): 0.0136 -0.0635 0.0041 0.0642 0.0021 0.0036 -0.0040 -0.0024 0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1071 -0.0132 -0.0043 -0.0132 -0.3169 0.0325 -0.0043 0.0325 0.2100 Total spin-spin coupling tensor J (Hz): 2.3281 -0.1226 0.0025 0.1070 2.0737 0.0279 -0.0120 0.0170 2.4343 Diagonalized JT*J matrix: J[10,14](DSO) 1.141 -3.657 -2.892 iso= -1.803 J[10,14](PSO) -1.032 3.583 2.824 iso= 1.792 J[10,14](FC) 2.281 2.281 2.281 iso= 2.281 J[10,14](SD) 0.002 0.014 0.011 iso= 0.009 J[10,14](SD/FC) -0.319 0.107 0.212 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 2.072 2.328 2.436 iso= 2.279 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2787 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7135 6.0803 -0.3343 -2.2937 0.7413 0.0186 0.1838 0.4209 2.8110 Paramagnetic contribution to J (Hz): -3.2878 -5.2757 0.3262 3.1557 -0.8749 0.0039 -0.1956 -0.4012 -3.2529 Fermi-contact contribution to J (Hz): 0.2835 0.0000 0.0000 0.0000 0.2835 0.0000 0.0000 0.0000 0.2835 Spin-dipolar contribution to J (Hz): 0.1679 -0.1739 0.0153 0.1466 0.2381 -0.0028 -0.0047 -0.0188 0.0726 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2169 0.6573 -0.0232 0.6573 -0.0756 0.0276 -0.0232 0.0276 -0.1414 Total spin-spin coupling tensor J (Hz): 1.0941 1.2881 -0.0160 1.6659 0.3123 0.0473 -0.0396 0.0285 -0.2272 Diagonalized JT*J matrix: J[11,12](DSO) 2.828 -0.173 4.610 iso= 2.422 J[11,12](PSO) -3.268 -0.545 -3.603 iso= -2.472 J[11,12](FC) 0.283 0.283 0.283 iso= 0.283 J[11,12](SD) 0.072 0.233 0.174 iso= 0.160 J[11,12](SD/FC) -0.139 -0.575 0.713 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -0.224 -0.775 2.178 iso= 0.393 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6863 0.9036 -0.0892 -0.7370 1.0474 -0.2862 0.0125 -0.2071 -2.9837 Paramagnetic contribution to J (Hz): 3.6124 -0.8553 0.0866 0.6958 -0.9315 0.2720 -0.0095 0.1972 2.9028 Fermi-contact contribution to J (Hz): 3.0203 0.0000 0.0000 0.0000 3.0203 0.0000 0.0000 0.0000 3.0203 Spin-dipolar contribution to J (Hz): 0.0155 0.0371 -0.0017 -0.0348 0.0031 -0.0017 0.0027 0.0019 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0585 -0.0017 -0.0065 -0.0017 -0.2548 0.0280 -0.0065 0.0280 0.1965 Total spin-spin coupling tensor J (Hz): 3.0203 0.0836 -0.0108 -0.0777 2.8845 0.0121 -0.0009 0.0199 3.1389 Diagonalized JT*J matrix: J[11,13](DSO) 1.049 -3.675 -2.997 iso= -1.874 J[11,13](PSO) -0.933 3.601 2.915 iso= 1.861 J[11,13](FC) 3.020 3.020 3.020 iso= 3.020 J[11,13](SD) 0.003 0.016 0.003 iso= 0.007 J[11,13](SD/FC) -0.256 0.058 0.199 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 2.883 3.020 3.140 iso= 3.015 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5320 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.2599 -1.5299 0.1002 -3.7846 0.5152 -0.4848 0.2405 -0.3774 -4.3487 Paramagnetic contribution to J (Hz): 4.1914 1.2156 -0.0756 3.4723 -0.3155 0.4466 -0.2162 0.3392 4.1794 Fermi-contact contribution to J (Hz): -0.1521 0.0000 0.0000 0.0000 -0.1521 0.0000 0.0000 0.0000 -0.1521 Spin-dipolar contribution to J (Hz): -0.0582 0.0056 -0.0026 0.1286 -0.0976 0.0115 -0.0102 0.0057 -0.0125 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1045 0.3078 -0.0451 0.3078 -0.3147 0.0616 -0.0451 0.0616 0.4193 Total spin-spin coupling tensor J (Hz): -0.3833 -0.0010 -0.0232 0.1241 -0.3647 0.0349 -0.0310 0.0290 0.0854 Diagonalized JT*J matrix: J[12,13](DSO) -4.384 -3.682 -0.028 iso= -2.698 J[12,13](PSO) 4.211 3.489 0.355 iso= 2.685 J[12,13](FC) -0.152 -0.152 -0.152 iso= -0.152 J[12,13](SD) -0.012 -0.020 -0.137 iso= -0.056 J[12,13](SD/FC) 0.425 0.052 -0.477 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 0.089 -0.313 -0.439 iso= -0.221 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5245 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7138 3.5510 0.0141 -3.7204 -3.4777 -0.0345 0.4656 0.3168 -1.1357 Paramagnetic contribution to J (Hz): -2.8021 -3.8272 0.0676 3.8721 2.5671 0.0720 -0.4104 -0.3000 0.7127 Fermi-contact contribution to J (Hz): 9.0478 0.0000 0.0000 0.0000 9.0478 0.0000 0.0000 0.0000 9.0478 Spin-dipolar contribution to J (Hz): 0.1495 0.2289 -0.0033 -0.2293 0.0872 -0.0214 0.0256 0.0006 -0.0793 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2414 0.0161 -0.0209 0.0161 0.0615 0.0077 -0.0209 0.0077 0.1799 Total spin-spin coupling tensor J (Hz): 9.8676 -0.0311 0.0574 -0.0615 8.2860 0.0238 0.0598 0.0250 8.7256 Diagonalized JT*J matrix: J[13,14](DSO) -3.485 -1.138 3.724 iso= -0.300 J[13,14](PSO) 2.571 0.714 -2.807 iso= 0.159 J[13,14](FC) 9.048 9.048 9.048 iso= 9.048 J[13,14](SD) 0.088 -0.080 0.150 iso= 0.052 J[13,14](SD/FC) 0.062 0.181 -0.243 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 8.283 8.724 9.872 iso= 8.960 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 10 H 11 H 12 H 13 H 14 H 9 H 0.000 0.015 0.000 0.000 -0.012 0.088 10 H 0.015 0.000 8.904 0.265 0.000 2.279 11 H 0.000 8.904 0.000 0.393 3.015 0.000 12 H 0.000 0.265 0.393 0.000 -0.221 0.000 13 H -0.012 0.000 3.015 -0.221 0.000 8.960 14 H 0.088 2.279 0.000 0.000 8.960 0.000 NMR spin-spin coupling calculation done in 1.3 sec Maximum memory used throughout the entire PROP-calculation: 118.2 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 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.7019 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 ... 117.933 sec (= 1.966 min) Startup calculation ... 5.121 sec (= 0.085 min) 4.3 % SCF iterations ... 70.759 sec (= 1.179 min) 60.0 % Property integrals ... 3.790 sec (= 0.063 min) 3.2 % SCF Response ... 36.032 sec (= 0.601 min) 30.6 % Property calculations ... 2.232 sec (= 0.037 min) 1.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 58 seconds 672 msec