***************** * 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 11:52:19 2026 * Host name: algochem-pc1 * Process ID: 18803 * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd *********************************** *************************************** 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) --------------------------------- O 2.930846 1.238858 -0.500156 C 2.324808 0.186714 -0.388446 C 0.864306 0.071582 -0.144482 C 0.265356 -1.198621 -0.032167 C -1.112765 -1.309004 0.198142 C -1.893715 -0.147326 0.316410 C -1.299883 1.124331 0.204973 C 0.074678 1.235288 -0.024772 H 2.859307 -0.809543 -0.467104 H 0.891261 -2.101314 -0.127313 H -1.581591 -2.300786 0.285990 H -2.976429 -0.231994 0.497292 H -1.919245 2.029414 0.299024 H 0.573067 2.212399 -0.117394 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158 1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057 2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031 3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787 4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434 5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928 6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699 9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587 10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443 11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746 12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219331037200 0.00000000 0.00000000 C 2 1 0 1.485207023524 124.79882444 0.00000000 C 3 2 1 1.408819159060 120.07007522 179.97721911 C 4 3 2 1.401586291604 120.14118364 179.99587253 C 5 4 3 1.404765460142 119.69141391 0.00000000 C 6 5 4 1.407894234253 120.38352614 0.00000000 C 7 6 5 1.398038684585 119.96015500 0.00000000 H 2 1 3 1.133315610064 121.18243009 179.98797910 H 4 3 2 1.102571758477 119.33645045 0.00000000 H 5 4 3 1.100521069723 120.19618349 179.99753264 H 6 5 4 1.100979824495 119.79795130 179.99771689 H 7 6 5 1.100740711764 119.90672734 180.00545584 H 8 7 6 1.100779876508 121.96719650 180.00040920 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304201726899 0.00000000 0.00000000 C 2 1 0 2.806634526636 124.79882444 0.00000000 C 3 2 1 2.662282382844 120.07007522 179.97721911 C 4 3 2 2.648614244189 120.14118364 179.99587253 C 5 4 3 2.654622002060 119.69141391 0.00000000 C 6 5 4 2.660534528264 120.38352614 0.00000000 C 7 6 5 2.641910238492 119.96015500 0.00000000 H 2 1 3 2.141656126318 121.18243009 179.98797910 H 4 3 2 2.083558666517 119.33645045 0.00000000 H 5 4 3 2.079683426386 120.19618349 179.99753264 H 6 5 4 2.080550347267 119.79795130 179.99771689 H 7 6 5 2.080098489691 119.90672734 180.00545584 H 8 7 6 2.080172500333 121.96719650 180.00040920 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 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} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 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} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 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} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 3 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 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 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} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 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} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 3 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 ************************************************************ * 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 ... 14 Number of basis functions ... 938 Number of shells ... 290 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 ... 4808 # of shells in Aux-J ... 1084 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4808 # of shells in Aux-JK ... 1084 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4808 # of shells in Aux-C ... 1084 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 290 => 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 ... 42195 Shell pairs after pre-screening ... 31072 Total number of primitive shell pairs ... 80430 Primitive shell pairs kept ... 47303 la=0 lb=0: 4226 shell pairs la=1 lb=0: 6965 shell pairs la=1 lb=1: 2939 shell pairs la=2 lb=0: 4415 shell pairs la=2 lb=1: 3724 shell pairs la=2 lb=2: 1216 shell pairs la=3 lb=0: 2270 shell pairs la=3 lb=1: 1934 shell pairs la=3 lb=2: 1215 shell pairs la=3 lb=3: 334 shell pairs la=4 lb=0: 683 shell pairs la=4 lb=1: 554 shell pairs la=4 lb=2: 369 shell pairs la=4 lb=3: 196 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 938 fit in memory :Max Core in MB = 4096.00 MB in use = 45.93 MB left = 4050.07 MB needed = 13.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.194e-06 Time for diagonalization ... 0.145 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.075 sec Total time needed ... 0.226 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 ... 70971 Total number of batches ... 1116 Average number of points per batch ... 63 Average number of grid points per atom ... 5069 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 92.0 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 .... 4808 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 938 Nuclear Repulsion ENuc .... 318.7928131362 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 = 55.998018397 EX = -45.638720355 EC = -1.842714693 EX+EC = -47.481435048 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 78.7 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 -345.1198878696552015 0.00e+00 1.01e-03 3.52e-02 2.60e-01 0.700 3.6 Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization Will do a full diagonalization 2 -345.2103885106700432 -9.05e-02 6.68e-04 1.54e-02 6.69e-02 0.700 3.9 ***Turning on AO-DIIS*** 3 -345.2389155291847942 -2.85e-02 3.03e-04 7.49e-03 2.09e-02 0.700 3.4 4 -345.2570381450547643 -1.81e-02 5.06e-04 1.76e-02 1.38e-02 0.000 3.4 5 -345.2986997780307661 -4.17e-02 1.57e-04 4.59e-03 5.51e-03 0.000 3.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -345.2990770675481258 -3.77e-04 7.74e-05 2.66e-03 1.71e-03 3.6 *** Restarting incremental Fock matrix formation *** 7 -345.2991091671494246 -3.21e-05 8.03e-05 3.08e-03 3.89e-04 3.3 8 -345.2990972122582320 1.20e-05 1.99e-05 6.05e-04 9.97e-04 2.9 9 -345.2991138890798197 -1.67e-05 2.39e-05 8.75e-04 1.72e-04 2.7 10 -345.2991127604529424 1.13e-06 6.09e-06 2.35e-04 2.34e-04 2.8 11 -345.2991146446591415 -1.88e-06 8.54e-06 3.16e-04 6.24e-05 2.8 12 -345.2991143515990302 2.93e-07 3.85e-06 1.24e-04 1.22e-04 2.6 13 -345.2991147690691491 -4.17e-07 2.12e-06 7.64e-05 1.06e-05 2.6 14 -345.2991141988400727 5.70e-07 1.14e-06 3.16e-05 1.40e-05 2.6 15 -345.2991145744637720 -3.76e-07 1.27e-06 3.30e-05 3.44e-06 2.5 16 -345.2991149767577213 -4.02e-07 8.56e-07 2.38e-05 6.01e-06 2.5 17 -345.2991147970627139 1.80e-07 1.08e-06 2.35e-05 1.91e-06 2.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -345.29911477784441 Eh -9396.06660 eV Components: Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV Electronic Energy : -664.09192791400608 Eh -18070.86006 eV One Electron Energy: -1098.39516245449045 Eh -29888.85189 eV Two Electron Energy: 434.30323454048437 Eh 11817.99183 eV Virial components: Potential Energy : -688.86520657394340 Eh -18744.97525 eV Kinetic Energy : 343.56609179609893 Eh 9348.90865 eV Virial Ratio : 2.00504422008786 DFT components: N(Alpha) : 28.000055354247 electrons N(Beta) : 28.000055354247 electrons N(Total) : 56.000110708494 electrons E(X) : -46.444025351508 Eh E(C) : -1.844201092311 Eh E(XC) : -48.288226443820 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7970e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3521e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0807e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7102e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9101e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.4431e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.750039 -510.2145 1 2.0000 -9.973566 -271.3945 2 2.0000 -9.917893 -269.8796 3 2.0000 -9.917172 -269.8600 4 2.0000 -9.914977 -269.8002 5 2.0000 -9.913902 -269.7710 6 2.0000 -9.912768 -269.7401 7 2.0000 -9.912065 -269.7210 8 2.0000 -0.957604 -26.0577 9 2.0000 -0.796888 -21.6844 10 2.0000 -0.706004 -19.2113 11 2.0000 -0.693657 -18.8754 12 2.0000 -0.594878 -16.1874 13 2.0000 -0.563991 -15.3470 14 2.0000 -0.521027 -14.1779 15 2.0000 -0.474621 -12.9151 16 2.0000 -0.437501 -11.9050 17 2.0000 -0.417727 -11.3669 18 2.0000 -0.397103 -10.8057 19 2.0000 -0.390609 -10.6290 20 2.0000 -0.381263 -10.3747 21 2.0000 -0.374172 -10.1817 22 2.0000 -0.336545 -9.1579 23 2.0000 -0.330268 -8.9870 24 2.0000 -0.316894 -8.6231 25 2.0000 -0.252597 -6.8735 26 2.0000 -0.249545 -6.7905 27 2.0000 -0.219279 -5.9669 28 0.0000 -0.108507 -2.9526 29 0.0000 -0.064270 -1.7489 30 0.0000 -0.020239 -0.5507 31 0.0000 -0.014674 -0.3993 32 0.0000 0.000516 0.0140 33 0.0000 0.013033 0.3547 34 0.0000 0.026289 0.7153 35 0.0000 0.034526 0.9395 36 0.0000 0.041044 1.1169 37 0.0000 0.046689 1.2705 38 0.0000 0.063621 1.7312 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.341593 1 C : 0.183267 2 C : 0.021094 3 C : -0.100834 4 C : -0.094855 5 C : -0.096860 6 C : -0.083753 7 C : -0.095618 8 H : 0.043723 9 H : 0.101596 10 H : 0.104529 11 H : 0.112010 12 H : 0.107155 13 H : 0.140137 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.869365 s : 3.869365 pz : 1.321625 p : 4.429803 px : 1.673806 py : 1.434372 dz2 : 0.003866 d : 0.039253 dxz : 0.004214 dyz : 0.010950 dx2y2 : 0.010297 dxy : 0.009926 f0 : 0.000299 f : 0.002949 f+1 : 0.000080 f-1 : 0.000174 f+2 : 0.000221 f-2 : 0.000645 f+3 : 0.000479 f-3 : 0.001052 g0 : 0.000010 g : 0.000223 g+1 : 0.000012 g-1 : 0.000034 g+2 : 0.000009 g-2 : 0.000017 g+3 : 0.000043 g-3 : 0.000002 g+4 : 0.000055 g-4 : 0.000040 1 C s : 3.112797 s : 3.112797 pz : 0.736865 p : 2.514731 px : 0.896486 py : 0.881380 dz2 : 0.007950 d : 0.175865 dxz : 0.024523 dyz : 0.020347 dx2y2 : 0.070279 dxy : 0.052766 f0 : 0.001247 f : 0.012170 f+1 : 0.000788 f-1 : 0.001090 f+2 : 0.001108 f-2 : 0.001471 f+3 : 0.002190 f-3 : 0.004277 g0 : 0.000042 g : 0.001170 g+1 : 0.000044 g-1 : 0.000082 g+2 : 0.000067 g-2 : 0.000094 g+3 : 0.000182 g-3 : 0.000013 g+4 : 0.000321 g-4 : 0.000324 2 C s : 3.159484 s : 3.159484 pz : 0.956223 p : 2.662602 px : 0.844231 py : 0.862148 dz2 : 0.008946 d : 0.145645 dxz : 0.015615 dyz : 0.025856 dx2y2 : 0.057939 dxy : 0.037290 f0 : 0.001588 f : 0.010644 f+1 : 0.000996 f-1 : 0.000793 f+2 : 0.000541 f-2 : 0.001243 f+3 : 0.001681 f-3 : 0.003802 g0 : 0.000016 g : 0.000531 g+1 : 0.000023 g-1 : 0.000036 g+2 : 0.000032 g-2 : 0.000036 g+3 : 0.000097 g-3 : 0.000011 g+4 : 0.000144 g-4 : 0.000138 3 C s : 3.162439 s : 3.162439 pz : 0.921194 p : 2.822173 px : 0.945199 py : 0.955779 dz2 : 0.007614 d : 0.107282 dxz : 0.018769 dyz : 0.013096 dx2y2 : 0.023594 dxy : 0.044208 f0 : 0.001177 f : 0.008446 f+1 : 0.000904 f-1 : 0.000773 f+2 : 0.001047 f-2 : 0.000607 f+3 : 0.001301 f-3 : 0.002639 g0 : 0.000018 g : 0.000495 g+1 : 0.000025 g-1 : 0.000024 g+2 : 0.000036 g-2 : 0.000030 g+3 : 0.000080 g-3 : 0.000011 g+4 : 0.000138 g-4 : 0.000133 4 C s : 3.159637 s : 3.159637 pz : 0.944378 p : 2.826013 px : 0.917655 py : 0.963980 dz2 : 0.006956 d : 0.100372 dxz : 0.019080 dyz : 0.010634 dx2y2 : 0.027901 dxy : 0.035801 f0 : 0.001180 f : 0.008335 f+1 : 0.000897 f-1 : 0.000793 f+2 : 0.000812 f-2 : 0.000741 f+3 : 0.001303 f-3 : 0.002611 g0 : 0.000017 g : 0.000497 g+1 : 0.000025 g-1 : 0.000020 g+2 : 0.000036 g-2 : 0.000031 g+3 : 0.000083 g-3 : 0.000010 g+4 : 0.000125 g-4 : 0.000149 5 C s : 3.188833 s : 3.188833 pz : 0.918582 p : 2.799906 px : 0.987038 py : 0.894286 dz2 : 0.006652 d : 0.099312 dxz : 0.007534 dyz : 0.023807 dx2y2 : 0.037613 dxy : 0.023706 f0 : 0.001241 f : 0.008318 f+1 : 0.000764 f-1 : 0.000757 f+2 : 0.000436 f-2 : 0.001180 f+3 : 0.001324 f-3 : 0.002617 g0 : 0.000014 g : 0.000492 g+1 : 0.000019 g-1 : 0.000035 g+2 : 0.000027 g-2 : 0.000032 g+3 : 0.000084 g-3 : 0.000007 g+4 : 0.000146 g-4 : 0.000127 6 C s : 3.154818 s : 3.154818 pz : 0.938604 p : 2.818784 px : 0.927142 py : 0.953038 dz2 : 0.006752 d : 0.101348 dxz : 0.014834 dyz : 0.012827 dx2y2 : 0.023676 dxy : 0.043260 f0 : 0.001173 f : 0.008305 f+1 : 0.000898 f-1 : 0.000770 f+2 : 0.001013 f-2 : 0.000538 f+3 : 0.001308 f-3 : 0.002605 g0 : 0.000017 g : 0.000498 g+1 : 0.000023 g-1 : 0.000023 g+2 : 0.000037 g-2 : 0.000030 g+3 : 0.000082 g-3 : 0.000012 g+4 : 0.000138 g-4 : 0.000136 7 C s : 3.179257 s : 3.179257 pz : 0.900319 p : 2.801318 px : 0.924050 py : 0.976949 dz2 : 0.007099 d : 0.106170 dxz : 0.019580 dyz : 0.010690 dx2y2 : 0.026181 dxy : 0.042620 f0 : 0.001139 f : 0.008376 f+1 : 0.000887 f-1 : 0.000787 f+2 : 0.000816 f-2 : 0.000816 f+3 : 0.001334 f-3 : 0.002598 g0 : 0.000017 g : 0.000497 g+1 : 0.000026 g-1 : 0.000020 g+2 : 0.000035 g-2 : 0.000032 g+3 : 0.000082 g-3 : 0.000010 g+4 : 0.000126 g-4 : 0.000148 8 H s : 0.916031 s : 0.916031 pz : 0.008980 p : 0.036743 px : 0.011326 py : 0.016437 dz2 : 0.000302 d : 0.003485 dxz : 0.000306 dyz : 0.000902 dx2y2 : 0.001097 dxy : 0.000878 f0 : 0.000004 f : 0.000017 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000006 9 H s : 0.850773 s : 0.850773 pz : 0.017108 p : 0.043825 px : 0.014498 py : 0.012218 dz2 : 0.000225 d : 0.003779 dxz : 0.000472 dyz : 0.000975 dx2y2 : 0.001430 dxy : 0.000676 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000009 10 H s : 0.849207 s : 0.849207 pz : 0.017569 p : 0.042512 px : 0.011735 py : 0.013208 dz2 : 0.000227 d : 0.003726 dxz : 0.000297 dyz : 0.001171 dx2y2 : 0.001109 dxy : 0.000921 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000009 11 H s : 0.842770 s : 0.842770 pz : 0.016999 p : 0.041507 px : 0.013255 py : 0.011254 dz2 : 0.000288 d : 0.003688 dxz : 0.001297 dyz : 0.000084 dx2y2 : 0.000517 dxy : 0.001501 f0 : 0.000004 f : 0.000026 f+1 : 0.000003 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000009 12 H s : 0.846563 s : 0.846563 pz : 0.017195 p : 0.042504 px : 0.012195 py : 0.013114 dz2 : 0.000231 d : 0.003751 dxz : 0.000492 dyz : 0.000979 dx2y2 : 0.001395 dxy : 0.000655 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000009 13 H s : 0.813554 s : 0.813554 pz : 0.014793 p : 0.042492 px : 0.016159 py : 0.011540 dz2 : 0.000204 d : 0.003791 dxz : 0.000373 dyz : 0.001053 dx2y2 : 0.001226 dxy : 0.000935 f0 : 0.000005 f : 0.000026 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000003 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.244228 1 C : -0.206087 2 C : -0.104709 3 C : 0.111893 4 C : 0.098815 5 C : 0.107185 6 C : 0.102389 7 C : 0.126566 8 H : -0.081785 9 H : -0.078708 10 H : -0.082936 11 H : -0.081105 12 H : -0.081959 13 H : -0.073786 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.293951 s : 3.293951 pz : 1.221317 p : 4.294669 px : 1.556954 py : 1.516397 dz2 : 0.014349 d : 0.148734 dxz : 0.008551 dyz : 0.019534 dx2y2 : 0.058402 dxy : 0.047899 f0 : 0.001197 f : 0.016794 f+1 : 0.000821 f-1 : 0.001505 f+2 : 0.000563 f-2 : 0.001896 f+3 : 0.003282 f-3 : 0.007531 g0 : 0.000068 g : 0.001625 g+1 : 0.000055 g-1 : 0.000133 g+2 : 0.000101 g-2 : 0.000130 g+3 : 0.000157 g-3 : 0.000029 g+4 : 0.000575 g-4 : 0.000377 1 C s : 2.640178 s : 2.640178 pz : 0.657950 p : 2.595777 px : 0.956890 py : 0.980937 dz2 : 0.069052 d : 0.843741 dxz : 0.097838 dyz : 0.077536 dx2y2 : 0.319482 dxy : 0.279833 f0 : 0.006502 f : 0.116015 f+1 : 0.005663 f-1 : 0.009728 f+2 : 0.009796 f-2 : 0.013930 f+3 : 0.021461 f-3 : 0.048935 g0 : 0.000515 g : 0.010377 g+1 : 0.000617 g-1 : 0.001304 g+2 : 0.001011 g-2 : 0.001088 g+3 : 0.000910 g-3 : 0.000196 g+4 : 0.002642 g-4 : 0.002093 2 C s : 2.602280 s : 2.602280 pz : 0.800593 p : 2.779000 px : 0.973793 py : 1.004615 dz2 : 0.058258 d : 0.654127 dxz : 0.065676 dyz : 0.105062 dx2y2 : 0.230790 dxy : 0.194341 f0 : 0.004419 f : 0.066157 f+1 : 0.004404 f-1 : 0.004402 f+2 : 0.004709 f-2 : 0.009878 f+3 : 0.010806 f-3 : 0.027540 g0 : 0.000131 g : 0.003144 g+1 : 0.000221 g-1 : 0.000409 g+2 : 0.000359 g-2 : 0.000367 g+3 : 0.000266 g-3 : 0.000084 g+4 : 0.000703 g-4 : 0.000606 3 C s : 2.598143 s : 2.598143 pz : 0.760909 p : 2.715203 px : 0.984692 py : 0.969602 dz2 : 0.045449 d : 0.520647 dxz : 0.077094 dyz : 0.051587 dx2y2 : 0.146916 dxy : 0.199601 f0 : 0.002677 f : 0.051608 f+1 : 0.003843 f-1 : 0.003398 f+2 : 0.008258 f-2 : 0.004352 f+3 : 0.009270 f-3 : 0.019811 g0 : 0.000150 g : 0.002506 g+1 : 0.000283 g-1 : 0.000262 g+2 : 0.000331 g-2 : 0.000292 g+3 : 0.000161 g-3 : 0.000080 g+4 : 0.000501 g-4 : 0.000445 4 C s : 2.602902 s : 2.602902 pz : 0.781646 p : 2.732100 px : 0.981931 py : 0.968523 dz2 : 0.043721 d : 0.513291 dxz : 0.080197 dyz : 0.039876 dx2y2 : 0.167664 dxy : 0.181832 f0 : 0.002653 f : 0.050412 f+1 : 0.003832 f-1 : 0.003347 f+2 : 0.006318 f-2 : 0.005626 f+3 : 0.008825 f-3 : 0.019811 g0 : 0.000143 g : 0.002480 g+1 : 0.000290 g-1 : 0.000235 g+2 : 0.000332 g-2 : 0.000296 g+3 : 0.000157 g-3 : 0.000084 g+4 : 0.000330 g-4 : 0.000613 5 C s : 2.605260 s : 2.605260 pz : 0.760434 p : 2.715644 px : 0.957489 py : 0.997721 dz2 : 0.040934 d : 0.519150 dxz : 0.027224 dyz : 0.101171 dx2y2 : 0.205585 dxy : 0.144235 f0 : 0.002871 f : 0.050303 f+1 : 0.002707 f-1 : 0.004020 f+2 : 0.002979 f-2 : 0.009148 f+3 : 0.008717 f-3 : 0.019860 g0 : 0.000109 g : 0.002458 g+1 : 0.000176 g-1 : 0.000401 g+2 : 0.000281 g-2 : 0.000344 g+3 : 0.000156 g-3 : 0.000040 g+4 : 0.000612 g-4 : 0.000339 6 C s : 2.603062 s : 2.603062 pz : 0.777123 p : 2.728609 px : 0.980498 py : 0.970988 dz2 : 0.043323 d : 0.513035 dxz : 0.069778 dyz : 0.049687 dx2y2 : 0.148981 dxy : 0.201265 f0 : 0.002655 f : 0.050426 f+1 : 0.003767 f-1 : 0.003357 f+2 : 0.007848 f-2 : 0.004050 f+3 : 0.008907 f-3 : 0.019843 g0 : 0.000142 g : 0.002479 g+1 : 0.000265 g-1 : 0.000257 g+2 : 0.000341 g-2 : 0.000286 g+3 : 0.000156 g-3 : 0.000084 g+4 : 0.000489 g-4 : 0.000458 7 C s : 2.597671 s : 2.597671 pz : 0.749426 p : 2.706186 px : 0.988240 py : 0.968520 dz2 : 0.045241 d : 0.515506 dxz : 0.083594 dyz : 0.041054 dx2y2 : 0.160082 dxy : 0.185535 f0 : 0.002709 f : 0.051559 f+1 : 0.003939 f-1 : 0.003298 f+2 : 0.006362 f-2 : 0.006095 f+3 : 0.008998 f-3 : 0.020158 g0 : 0.000150 g : 0.002512 g+1 : 0.000306 g-1 : 0.000229 g+2 : 0.000316 g-2 : 0.000306 g+3 : 0.000161 g-3 : 0.000091 g+4 : 0.000347 g-4 : 0.000606 8 H s : 0.821374 s : 0.821374 pz : 0.038672 p : 0.207579 px : 0.060746 py : 0.108160 dz2 : 0.004809 d : 0.051465 dxz : 0.002903 dyz : 0.011005 dx2y2 : 0.016761 dxy : 0.015987 f0 : 0.000131 f : 0.001367 f+1 : 0.000057 f-1 : 0.000136 f+2 : 0.000108 f-2 : 0.000146 f+3 : 0.000316 f-3 : 0.000474 9 H s : 0.790892 s : 0.790892 pz : 0.062698 p : 0.227681 px : 0.073296 py : 0.091687 dz2 : 0.004639 d : 0.058516 dxz : 0.006160 dyz : 0.012329 dx2y2 : 0.021069 dxy : 0.014318 f0 : 0.000187 f : 0.001620 f+1 : 0.000079 f-1 : 0.000128 f+2 : 0.000056 f-2 : 0.000293 f+3 : 0.000303 f-3 : 0.000574 10 H s : 0.796481 s : 0.796481 pz : 0.064168 p : 0.226179 px : 0.061727 py : 0.100284 dz2 : 0.004586 d : 0.058646 dxz : 0.003648 dyz : 0.015320 dx2y2 : 0.018422 dxy : 0.016669 f0 : 0.000195 f : 0.001630 f+1 : 0.000060 f-1 : 0.000144 f+2 : 0.000146 f-2 : 0.000211 f+3 : 0.000304 f-3 : 0.000570 11 H s : 0.796231 s : 0.796231 pz : 0.063220 p : 0.224859 px : 0.110857 py : 0.050782 dz2 : 0.005165 d : 0.058393 dxz : 0.017611 dyz : 0.000792 dx2y2 : 0.013418 dxy : 0.021408 f0 : 0.000165 f : 0.001622 f+1 : 0.000210 f-1 : 0.000031 f+2 : 0.000309 f-2 : 0.000054 f+3 : 0.000297 f-3 : 0.000556 12 H s : 0.796322 s : 0.796322 pz : 0.063240 p : 0.225441 px : 0.070204 py : 0.091996 dz2 : 0.004618 d : 0.058570 dxz : 0.006148 dyz : 0.012658 dx2y2 : 0.020749 dxy : 0.014398 f0 : 0.000192 f : 0.001627 f+1 : 0.000078 f-1 : 0.000128 f+2 : 0.000058 f-2 : 0.000296 f+3 : 0.000303 f-3 : 0.000571 13 H s : 0.783856 s : 0.783856 pz : 0.058443 p : 0.229455 px : 0.071305 py : 0.099708 dz2 : 0.004679 d : 0.058847 dxz : 0.004196 dyz : 0.014203 dx2y2 : 0.019611 dxy : 0.016159 f0 : 0.000185 f : 0.001628 f+1 : 0.000063 f-1 : 0.000146 f+2 : 0.000124 f-2 : 0.000224 f+3 : 0.000299 f-3 : 0.000586 ***************************** * 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 O 8.3416 8.0000 -0.3416 2.1231 2.1231 -0.0000 1 C 5.8167 6.0000 0.1833 4.0530 4.0530 0.0000 2 C 5.9789 6.0000 0.0211 3.8868 3.8868 -0.0000 3 C 6.1008 6.0000 -0.1008 4.0302 4.0302 -0.0000 4 C 6.0949 6.0000 -0.0949 4.0038 4.0038 -0.0000 5 C 6.0969 6.0000 -0.0969 3.9877 3.9877 0.0000 6 C 6.0838 6.0000 -0.0838 3.9894 3.9894 0.0000 7 C 6.0956 6.0000 -0.0956 3.9761 3.9761 0.0000 8 H 0.9563 1.0000 0.0437 1.0197 1.0197 -0.0000 9 H 0.8984 1.0000 0.1016 1.0291 1.0291 -0.0000 10 H 0.8955 1.0000 0.1045 1.0187 1.0187 -0.0000 11 H 0.8880 1.0000 0.1120 1.0175 1.0175 0.0000 12 H 0.8928 1.0000 0.1072 1.0202 1.0202 -0.0000 13 H 0.8599 1.0000 0.1401 1.0176 1.0176 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.9598 B( 1-C , 2-C ) : 1.0337 B( 1-C , 8-H ) : 0.9596 B( 2-C , 3-C ) : 1.3693 B( 2-C , 7-C ) : 1.3545 B( 3-C , 4-C ) : 1.4270 B( 3-C , 9-H ) : 0.9853 B( 4-C , 5-C ) : 1.4174 B( 4-C , 10-H ) : 0.9804 B( 5-C , 6-C ) : 1.3952 B( 5-C , 11-H ) : 0.9807 B( 6-C , 7-C ) : 1.4463 B( 6-C , 12-H ) : 0.9803 B( 7-C , 13-H ) : 0.9739 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 54 sec Total time .... 54.508 sec Sum of individual times .... 52.717 sec ( 96.7%) SCF preparation .... 0.606 sec ( 1.1%) Fock matrix formation .... 44.385 sec ( 81.4%) Startup .... 0.117 sec ( 0.3% of F) Split-RI-J .... 36.522 sec ( 82.3% of F) XC integration .... 9.128 sec ( 20.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.289 sec ( 14.1% of XC) Density eval. .... 2.426 sec ( 26.6% of XC) XC-Functional eval. .... 0.057 sec ( 0.6% of XC) XC-Potential eval. .... 4.112 sec ( 45.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.531 sec ( 1.0%) Total Energy calculation .... 0.216 sec ( 0.4%) Population analysis .... 0.267 sec ( 0.5%) Orbital Transformation .... 0.887 sec ( 1.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.949 sec ( 5.4%) SOSCF solution .... 2.877 sec ( 5.3%) Finished LeanSCF after 54.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 938 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 ( 14 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.6301, 0.3234, -0.1081) 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 ( 1.0 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.0 sec) Property integrals calculated in 2.1 sec Maximum memory used throughout the entire PROPINT-calculation: 101.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -345.299114777844 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 938 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 ... 0.630086 0.323446 -0.108109 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 42 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 ... 938 Dimension of the CPSCF-problem ... 25480 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 = 2.9897e-17 ( 0.3 sec 12/ 12 done) CP-SCF equations solved in 0.3 sec Response densities calculated in 0.2 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 938 Dimension of the CPSCF-problem ... 25480 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 = 6.4539e-01 ( 5.7 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.4472e-02 ( 7.3 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.9432e-02 ( 7.0 sec 0/ 28 done) ITERATION 3: ||err||_max = 2.8308e-03 ( 7.0 sec 3/ 28 done) ITERATION 4: ||err||_max = 3.3179e-04 ( 5.7 sec 24/ 28 done) ITERATION 5: ||err||_max = 5.4489e-05 ( 1.7 sec 28/ 28 done) CP-SCF equations solved in 34.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 460.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 938 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 ... 0.630086 0.323446 -0.108109 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, 11 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 : -345.2991147778444088 Eh Basis : AO X Y Z Electronic contribution: 2.753630928 1.340447028 -0.471639048 Nuclear contribution : -3.858951481 -2.075203535 0.663069835 ----------------------------------------- Total Dipole Moment : -1.105320553 -0.734756506 0.191430786 ----------------------------------------- Magnitude (a.u.) : 1.340987097 Magnitude (Debye) : 3.408518322 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.172144 0.051553 0.039672 Rotational constants in MHz : 5160.752785 1545.532266 1189.348489 Dipole components along the rotational axes: x,y,z [a.u.] : -1.273196 0.420974 0.000199 x,y,z [Debye]: -3.236206 1.070031 0.000506 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 11 ---- Number of nuclear pairs to calculate DSO terms: 11 Number of nuclear pairs to calculate PSO terms: 11 Number of nuclear pairs to calculate FC terms: 11 Number of nuclear pairs to calculate SD terms: 11 Number of nuclear pairs to calculate SD/FC terms: 11 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.7 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3785 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4271 -1.2987 -0.0368 4.7977 1.0220 -0.7857 -0.0976 0.2270 2.1386 Paramagnetic contribution to J (Hz): -2.0117 1.8953 -0.1022 -4.2086 -1.1243 0.6850 -0.0414 -0.3289 -2.5008 Fermi-contact contribution to J (Hz): 0.0558 0.0000 0.0000 0.0000 0.0558 0.0000 0.0000 0.0000 0.0558 Spin-dipolar contribution to J (Hz): 0.0901 0.1724 -0.0221 -0.1157 0.0639 0.0175 -0.0192 -0.0297 -0.0315 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3337 0.5347 -0.0915 0.5347 -0.1680 -0.0877 -0.0915 -0.0877 -0.1659 Total spin-spin coupling tensor J (Hz): 0.8949 1.3038 -0.2527 1.0082 -0.1506 -0.1709 -0.2497 -0.2193 -0.5037 Diagonalized JT*J matrix: J[8,9](DSO) 2.125 -0.086 3.549 iso= 1.863 J[8,9](PSO) -2.511 -0.364 -2.761 iso= -1.879 J[8,9](FC) 0.056 0.056 0.056 iso= 0.056 J[8,9](SD) -0.035 0.049 0.109 iso= 0.041 J[8,9](SD/FC) -0.182 -0.468 0.650 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) -0.547 -0.814 1.602 iso= 0.080 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7447 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5510 -0.5539 -0.2808 1.8741 -1.5314 -0.3078 -0.3054 0.0957 -1.1233 Paramagnetic contribution to J (Hz): -0.4348 0.5969 0.2535 -1.8168 1.5037 0.2981 0.2779 -0.1030 1.0822 Fermi-contact contribution to J (Hz): -0.0415 0.0000 0.0000 0.0000 -0.0415 0.0000 0.0000 0.0000 -0.0415 Spin-dipolar contribution to J (Hz): 0.0008 -0.0026 0.0019 0.0002 0.0072 0.0000 0.0019 0.0005 0.0121 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0491 0.0011 0.0173 0.0011 -0.0033 0.0004 0.0173 0.0004 0.0523 Total spin-spin coupling tensor J (Hz): 0.0265 0.0414 -0.0081 0.0586 -0.0653 -0.0093 -0.0083 -0.0065 -0.0183 Diagonalized JT*J matrix: J[8,10](DSO) -1.173 0.495 -1.425 iso= -0.701 J[8,10](PSO) 1.127 -0.377 1.401 iso= 0.717 J[8,10](FC) -0.041 -0.041 -0.041 iso= -0.041 J[8,10](SD) 0.012 0.002 0.006 iso= 0.007 J[8,10](SD/FC) 0.055 -0.034 -0.021 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) -0.020 0.044 -0.081 iso= -0.019 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8054 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5835 -1.7025 -0.0213 -3.0115 0.2714 0.4692 -0.0088 0.2523 -2.8183 Paramagnetic contribution to J (Hz): 2.5091 1.5637 0.0181 2.9570 -0.1516 -0.4624 0.0047 -0.2315 2.7167 Fermi-contact contribution to J (Hz): 0.0393 0.0000 0.0000 0.0000 0.0393 0.0000 0.0000 0.0000 0.0393 Spin-dipolar contribution to J (Hz): -0.0495 0.0539 0.0064 0.0122 -0.0155 -0.0020 0.0071 -0.0090 -0.0083 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1372 0.1685 0.0672 0.1685 -0.1286 -0.0238 0.0672 -0.0238 0.2659 Total spin-spin coupling tensor J (Hz): -0.2218 0.0837 0.0704 0.1263 0.0150 -0.0191 0.0702 -0.0120 0.1952 Diagonalized JT*J matrix: J[8,13](DSO) -1.080 -2.817 -1.233 iso= -1.710 J[8,13](PSO) 1.139 2.715 1.220 iso= 1.691 J[8,13](FC) 0.039 0.039 0.039 iso= 0.039 J[8,13](SD) -0.001 -0.007 -0.065 iso= -0.024 J[8,13](SD/FC) -0.047 0.277 -0.230 iso= 0.000 --------------- --------------- --------------- --------------- J[8,13](Total) 0.051 0.207 -0.269 iso= -0.004 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.5175 -3.0729 -0.7607 4.0518 -3.5074 -0.6514 -0.8315 0.5337 -1.1061 Paramagnetic contribution to J (Hz): -2.6368 3.4195 0.5403 -4.1308 2.6010 0.6693 0.6153 -0.5866 0.7190 Fermi-contact contribution to J (Hz): 8.0495 0.0000 0.0000 0.0000 8.0495 0.0000 0.0000 0.0000 8.0495 Spin-dipolar contribution to J (Hz): 0.1668 -0.2106 -0.0376 0.2274 0.1133 -0.0394 -0.0430 0.0330 -0.0684 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2277 -0.0216 0.0705 -0.0216 0.0399 0.0045 0.0705 0.0045 0.1880 Total spin-spin coupling tensor J (Hz): 8.8693 0.1143 -0.1875 0.1269 7.2964 -0.0170 -0.1886 -0.0154 7.7820 Diagonalized JT*J matrix: J[9,10](DSO) -3.541 -1.239 3.684 iso= -0.365 J[9,10](PSO) 2.625 0.816 -2.757 iso= 0.228 J[9,10](FC) 8.049 8.049 8.049 iso= 8.049 J[9,10](SD) 0.112 -0.075 0.175 iso= 0.071 J[9,10](SD/FC) 0.042 0.200 -0.241 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 7.287 7.750 8.910 iso= 7.983 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3409 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0090 -2.7136 -0.4390 -0.6192 -2.5172 0.1001 -0.4597 0.4483 -2.7387 Paramagnetic contribution to J (Hz): 0.0754 2.5795 0.4177 0.6248 2.4802 -0.1013 0.4370 -0.4264 2.6726 Fermi-contact contribution to J (Hz): 1.5281 0.0000 0.0000 0.0000 1.5281 0.0000 0.0000 0.0000 1.5281 Spin-dipolar contribution to J (Hz): 0.0179 -0.0618 -0.0021 0.0694 0.0233 -0.0117 -0.0034 0.0099 0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2573 0.1863 0.0796 0.1863 0.0374 -0.0287 0.0796 -0.0287 0.2206 Total spin-spin coupling tensor J (Hz): 1.3550 -0.0095 0.0562 0.2614 1.5517 -0.0417 0.0536 0.0032 1.6846 Diagonalized JT*J matrix: J[9,11](DSO) 0.893 -3.347 -2.811 iso= -1.755 J[9,11](PSO) -0.793 3.280 2.741 iso= 1.743 J[9,11](FC) 1.528 1.528 1.528 iso= 1.528 J[9,11](SD) 0.016 0.025 0.002 iso= 0.014 J[9,11](SD/FC) -0.359 0.126 0.233 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 1.286 1.612 1.694 iso= 1.530 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3254 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.5926 0.3525 0.1092 -1.1405 1.0712 0.1500 0.1240 -0.0984 -2.9349 Paramagnetic contribution to J (Hz): 3.5134 -0.3214 -0.1075 1.0869 -0.9751 -0.1427 -0.1215 0.0916 2.8673 Fermi-contact contribution to J (Hz): 1.9654 0.0000 0.0000 0.0000 1.9654 0.0000 0.0000 0.0000 1.9654 Spin-dipolar contribution to J (Hz): 0.0114 0.0681 -0.0009 -0.0652 -0.0015 0.0109 0.0006 -0.0111 0.0102 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1042 0.0248 0.0205 0.0248 -0.3287 0.0014 0.0205 0.0014 0.2252 Total spin-spin coupling tensor J (Hz): 2.0018 0.1239 0.0213 -0.0941 1.7313 0.0196 0.0236 -0.0165 2.1333 Diagonalized JT*J matrix: J[9,13](DSO) 1.104 -3.645 -2.915 iso= -1.819 J[9,13](PSO) -1.008 3.565 2.848 iso= 1.802 J[9,13](FC) 1.965 1.965 1.965 iso= 1.965 J[9,13](SD) -0.002 0.012 0.010 iso= 0.007 J[9,13](SD/FC) -0.330 0.102 0.229 iso= 0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 1.731 1.999 2.137 iso= 1.955 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3056 -6.9279 0.0657 0.1917 1.3830 -0.0589 -0.0053 1.1250 -1.3362 Paramagnetic contribution to J (Hz): 0.9895 6.2834 -0.0780 -1.2605 -1.0356 0.2289 -0.0027 -1.0255 0.9082 Fermi-contact contribution to J (Hz): 7.9219 0.0000 0.0000 0.0000 7.9219 0.0000 0.0000 0.0000 7.9219 Spin-dipolar contribution to J (Hz): 0.1356 -0.2487 -0.0322 0.1861 0.1686 -0.0336 -0.0368 0.0389 -0.0683 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0375 0.1225 0.0374 0.1225 -0.1557 -0.0167 0.0374 -0.0167 0.1932 Total spin-spin coupling tensor J (Hz): 7.7039 -0.7707 -0.0070 -0.7601 8.2821 0.1197 -0.0074 0.1216 7.6187 Diagonalized JT*J matrix: J[10,11](DSO) -3.633 -1.326 3.700 iso= -0.420 J[10,11](PSO) 2.721 0.898 -2.756 iso= 0.287 J[10,11](FC) 7.922 7.922 7.922 iso= 7.922 J[10,11](SD) 0.121 -0.074 0.189 iso= 0.079 J[10,11](SD/FC) 0.036 0.199 -0.235 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 7.166 7.619 8.820 iso= 7.868 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3434 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3300 -1.3688 0.0950 0.6996 0.8573 -0.1532 0.0743 0.1909 -2.8554 Paramagnetic contribution to J (Hz): 3.2485 1.2966 -0.0918 -0.6565 -0.7470 0.1443 -0.0723 -0.1807 2.7881 Fermi-contact contribution to J (Hz): 1.4446 0.0000 0.0000 0.0000 1.4446 0.0000 0.0000 0.0000 1.4446 Spin-dipolar contribution to J (Hz): 0.0149 -0.0573 -0.0010 0.0607 0.0036 -0.0100 -0.0022 0.0095 0.0054 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1215 0.0392 0.0182 0.0392 -0.3507 -0.0008 0.0182 -0.0008 0.2295 Total spin-spin coupling tensor J (Hz): 1.4997 -0.0903 0.0204 0.1429 1.2077 -0.0198 0.0180 0.0189 1.6123 Diagonalized JT*J matrix: J[10,12](DSO) 0.879 -3.366 -2.841 iso= -1.776 J[10,12](PSO) -0.768 3.283 2.774 iso= 1.763 J[10,12](FC) 1.445 1.445 1.445 iso= 1.445 J[10,12](SD) 0.003 0.015 0.005 iso= 0.008 J[10,12](SD/FC) -0.353 0.121 0.233 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 1.206 1.498 1.616 iso= 1.440 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2642 -0.7764 0.1670 6.3399 2.3652 -1.0908 0.0964 0.0928 -1.3235 Paramagnetic contribution to J (Hz): 1.7173 1.6853 -0.1561 -5.8392 -1.7645 0.9973 -0.0815 -0.2541 0.8953 Fermi-contact contribution to J (Hz): 7.7018 0.0000 0.0000 0.0000 7.7018 0.0000 0.0000 0.0000 7.7018 Spin-dipolar contribution to J (Hz): 0.1346 -0.1850 -0.0322 0.2300 0.1826 -0.0403 -0.0363 0.0283 -0.0627 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0114 -0.0907 0.0364 -0.0907 -0.1843 0.0189 0.0364 0.0189 0.1956 Total spin-spin coupling tensor J (Hz): 7.2781 0.6332 0.0151 0.6401 8.3009 -0.1148 0.0151 -0.1142 7.4065 Diagonalized JT*J matrix: J[11,12](DSO) -3.616 -1.307 3.700 iso= -0.408 J[11,12](PSO) 2.724 0.879 -2.755 iso= 0.283 J[11,12](FC) 7.702 7.702 7.702 iso= 7.702 J[11,12](SD) 0.130 -0.068 0.193 iso= 0.085 J[11,12](SD/FC) 0.023 0.202 -0.225 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 6.964 7.408 8.614 iso= 7.662 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3534 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5791 0.9075 -0.3740 3.0008 -1.9077 -0.5077 -0.3949 -0.1596 -2.7063 Paramagnetic contribution to J (Hz): 0.6207 -0.9017 0.3560 -2.8555 1.8886 0.4830 0.3755 0.1581 2.6433 Fermi-contact contribution to J (Hz): 1.6554 0.0000 0.0000 0.0000 1.6554 0.0000 0.0000 0.0000 1.6554 Spin-dipolar contribution to J (Hz): 0.0189 -0.0729 -0.0022 0.0687 0.0242 -0.0116 -0.0037 0.0119 0.0014 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1838 -0.2334 0.0717 -0.2334 -0.0373 0.0411 0.0717 0.0411 0.2211 Total spin-spin coupling tensor J (Hz): 1.5322 -0.3005 0.0515 -0.0194 1.6232 0.0049 0.0486 0.0516 1.8150 Diagonalized JT*J matrix: J[11,13](DSO) 0.889 -3.309 -2.774 iso= -1.731 J[11,13](PSO) -0.794 3.239 2.707 iso= 1.718 J[11,13](FC) 1.655 1.655 1.655 iso= 1.655 J[11,13](SD) 0.019 0.025 0.001 iso= 0.015 J[11,13](SD/FC) -0.366 0.133 0.233 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 1.404 1.743 1.824 iso= 1.657 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5335 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4375 -2.9376 -0.7475 4.1571 -3.4411 -0.6696 -0.8180 0.5106 -1.1003 Paramagnetic contribution to J (Hz): -2.5565 3.2918 0.5297 -4.2581 2.5470 0.6912 0.6047 -0.5647 0.7290 Fermi-contact contribution to J (Hz): 8.3187 0.0000 0.0000 0.0000 8.3187 0.0000 0.0000 0.0000 8.3187 Spin-dipolar contribution to J (Hz): 0.1455 -0.2364 -0.0333 0.2339 0.0884 -0.0402 -0.0392 0.0377 -0.0665 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2959 -0.0069 0.0859 -0.0069 0.0844 0.0019 0.0859 0.0019 0.2118 Total spin-spin coupling tensor J (Hz): 9.0492 0.1109 -0.1652 0.1260 7.5974 -0.0166 -0.1665 -0.0145 8.0928 Diagonalized JT*J matrix: J[12,13](DSO) -3.494 -1.231 3.622 iso= -0.368 J[12,13](PSO) 2.592 0.824 -2.696 iso= 0.240 J[12,13](FC) 8.319 8.319 8.319 iso= 8.319 J[12,13](SD) 0.089 -0.073 0.151 iso= 0.056 J[12,13](SD/FC) 0.083 0.226 -0.309 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 7.588 8.065 9.087 iso= 8.246 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 0.080 -0.019 0.000 0.000 -0.004 9 H 0.080 0.000 7.983 1.530 0.000 1.955 10 H -0.019 7.983 0.000 7.868 1.440 0.000 11 H 0.000 1.530 7.868 0.000 7.662 1.657 12 H 0.000 0.000 1.440 7.662 0.000 8.246 13 H -0.004 1.955 0.000 1.657 8.246 0.000 NMR spin-spin coupling calculation done in 1.6 sec Maximum memory used throughout the entire PROP-calculation: 102.5 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 ... 102.345 sec (= 1.706 min) Startup calculation ... 4.107 sec (= 0.068 min) 4.0 % SCF iterations ... 56.427 sec (= 0.940 min) 55.1 % Property integrals ... 2.881 sec (= 0.048 min) 2.8 % SCF Response ... 36.509 sec (= 0.608 min) 35.7 % Property calculations ... 2.422 sec (= 0.040 min) 2.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 70 msec